***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Chemical Energy Conversion # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.0.1.2 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Ute Becker : Parallelization Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Dagmar Lenk : GEPOL surface Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2 Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Georgi Stoychev : AutoAux Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines Your calculation utilizes the atom-pairwise dispersion correction with the Becke-Johnson damping scheme (D3BJ) Cite in your paper: S.Grimme, S.Ehrlich, L.Goerigk, J Comput Chem, (2011), 32, 1456–1465 S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104 Your calculation utilizes the basis: def2-TZVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Warning: TCutStore was < 0. Adjusted to Thresh (uncritical) WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = fe3cl1no.inp | 1> ! uks bp ri def2-tzvp def2/j cpcm(water) d3 opt | 2> ! PrintBasis def2-tzvp | 3> %output | 4> print[p_mos] 1 | 5> end | 6> *xyz -1 4 | 7> Fe 0.01874758451257 -0.01105333120686 -0.05032324807122 | 8> N 0.05457182432866 -0.03088371025191 -1.75201800130830 | 9> O 0.08071483649965 -0.04464681205887 -2.91701606146041 | 10> Cl 0.00778227182886 2.10789008696331 0.70149163196437 | 11> Cl -1.82542081164895 -1.05459956814470 0.70225777356824 | 12> Cl 1.82569929447921 -1.06029366530097 0.77994490530732 | 13> * | 14> | 15> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Redundant Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-006 Eh Max. Gradient TolMAXG .... 3.0000e-004 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-004 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-003 bohr RMS Displacement TolRMSD .... 2.0000e-003 bohr ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done The first mode is .... 1 The number of degrees of freedom .... 12 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(N 1,Fe 0) 1.7022 1.798562 2. B(O 2,N 1) 1.1654 1.143908 3. B(Cl 3,Fe 0) 2.2484 0.605828 4. B(Cl 4,Fe 0) 2.2486 0.605305 5. B(Cl 5,Fe 0) 2.2484 0.605800 6. A(Cl 4,Fe 0,Cl 5) 108.5994 0.582860 7. A(N 1,Fe 0,Cl 3) 110.2040 0.692256 8. A(N 1,Fe 0,Cl 4) 110.2698 0.692138 9. A(Cl 3,Fe 0,Cl 4) 108.7507 0.582865 10. A(N 1,Fe 0,Cl 5) 110.2925 0.692249 11. A(Cl 3,Fe 0,Cl 5) 108.6772 0.582956 12. L(Fe 0,N 1,O 2,Cl 3, 2) 179.8773 0.658591 13. L(Fe 0,N 1,O 2,Cl 3, 1) 180.0089 0.658591 ----------------------------------------------------------------- Number of atoms .... 6 Number of degrees of freedom .... 13 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.018748 -0.011053 -0.050323 N 0.054572 -0.030884 -1.752018 O 0.080715 -0.044647 -2.917016 Cl 0.007782 2.107890 0.701492 Cl -1.825421 -1.054600 0.702258 Cl 1.825699 -1.060294 0.779945 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.035428 -0.020888 -0.095097 1 N 7.0000 0 14.007 0.103126 -0.058362 -3.310834 2 O 8.0000 0 15.999 0.152529 -0.084370 -5.512361 3 Cl 17.0000 0 35.453 0.014706 3.983335 1.325627 4 Cl 17.0000 0 35.453 -3.449545 -1.992904 1.327075 5 Cl 17.0000 0 35.453 3.450072 -2.003665 1.473882 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 N 1 0 0 1.702187314395 0.00000000 0.00000000 O 2 1 0 1.165372627195 179.91997202 0.00000000 Cl 1 2 3 2.248392105780 110.20401658 96.45099721 Cl 1 2 3 2.248627140315 110.26983176 216.52048972 Cl 1 2 3 2.248404982950 110.29248357 336.45841764 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 N 1 0 0 3.216667852841 0.00000000 0.00000000 O 2 1 0 2.202235109366 179.91997202 0.00000000 Cl 1 2 3 4.248845321594 110.20401658 96.45099721 Cl 1 2 3 4.249289472497 110.26983176 216.52048972 Cl 1 2 3 4.248869655920 110.29248357 336.45841764 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type Fe : 17s11p7d1f contracted to 6s4p4d1f pattern {842111/6311/4111/1} Group 2 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type Cl : 14s9p3d1f contracted to 5s5p2d1f pattern {73211/51111/21/1} Atom 0Fe basis set group => 1 Atom 1N basis set group => 2 Atom 2O basis set group => 3 Atom 3Cl basis set group => 4 Atom 4Cl basis set group => 4 Atom 5Cl basis set group => 4 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : N NewGTO N S 6 1 19730.8006470000 0.0005862639 2 2957.8958745000 0.0045428821 3 673.2213359500 0.0235584136 4 190.6824949400 0.0947091933 5 62.2954418980 0.2971978492 6 22.6541611820 0.6691624689 S 2 1 8.9791477428 0.6459668363 2 3.6863002370 0.3870057440 S 1 1 0.8466007680 1.0000000000 S 1 1 0.3364713377 1.0000000000 S 1 1 0.1364765367 1.0000000000 P 4 1 49.2003805100 0.0114488252 2 11.3467905370 0.0784223379 3 3.4273972411 0.3081809474 4 1.1785525134 0.7202719637 P 1 1 0.4164220497 1.0000000000 P 1 1 0.1426082601 1.0000000000 D 1 1 1.6540000000 1.0000000000 D 1 1 0.4690000000 1.0000000000 F 1 1 1.0930000000 1.0000000000 end; # Basis set for element : O NewGTO O S 6 1 27032.3826310000 0.0005722733 2 4052.3871392000 0.0044353233 3 922.3272271000 0.0230201076 4 261.2407098900 0.0928224906 5 85.3546413510 0.2937850002 6 31.0350352450 0.6740160450 S 2 1 12.2608607280 0.6383993702 2 4.9987076005 0.3953458713 S 1 1 1.1703108158 1.0000000000 S 1 1 0.4647474099 1.0000000000 S 1 1 0.1850453636 1.0000000000 P 4 1 63.2749548010 0.0120183321 2 14.6270493790 0.0830054217 3 4.4501223456 0.3199174393 4 1.5275799647 0.7071554292 P 1 1 0.5293511794 1.0000000000 P 1 1 0.1747842127 1.0000000000 D 1 1 2.3140000000 1.0000000000 D 1 1 0.6450000000 1.0000000000 F 1 1 1.4280000000 1.0000000000 end; # Basis set for element : Cl NewGTO Cl S 7 1 69507.9909450000 0.0005145739 2 10426.1568800000 0.0039781345 3 2373.2334061000 0.0204561787 4 671.5642007100 0.0801481029 5 218.4199979000 0.2345477031 6 77.5722497140 0.4454336858 7 28.8888152770 0.3546684250 S 3 1 127.1052718500 0.1129368806 2 39.3395829610 0.4837351424 3 7.6740679989 -1.2292297390 S 2 1 3.8745627630 0.6729682164 2 1.8385832573 0.3495605141 S 1 1 0.5022905754 1.0000000000 S 1 1 0.1796272342 1.0000000000 P 5 1 666.5042328400 0.0033502508 2 157.6424169000 0.0267639704 3 50.2625209780 0.1236268236 4 18.5360781050 0.3584578792 5 7.2940532777 0.6167729635 P 1 1 2.9433248995 1.0000000000 P 1 1 1.0404970818 1.0000000000 P 1 1 0.3845641508 1.0000000000 P 1 1 0.1306964273 1.0000000000 D 2 1 4.6100000000 0.1826583505 2 1.0110000000 0.9132917523 D 1 1 0.3390000000 1.0000000000 F 1 1 0.7060000000 1.0000000000 end; # Basis set for element : Fe NewGTO Fe S 8 1 300784.8463700000 0.0002410330 2 45088.9705570000 0.0018687383 3 10262.5163170000 0.0097155134 4 2905.2897293000 0.0394799670 5 946.1148713700 0.1284216284 6 339.8783289400 0.3045786076 7 131.9442558800 0.4346555378 8 52.1114940770 0.2274238238 S 4 1 329.4883926700 -0.0247166458 2 101.9233273900 -0.1166959982 3 16.2404627450 0.5522977944 4 6.8840675801 0.5353975203 S 2 1 10.4706937820 -0.3774586978 2 1.7360039648 1.1722622910 S 1 1 0.7257728898 1.0000000000 S 1 1 0.1159552820 1.0000000000 S 1 1 0.0419682277 1.0000000000 P 6 1 1585.3959970000 0.0027395642 2 375.3800649900 0.0221674966 3 120.3181650100 0.1036484034 4 44.7887490310 0.2970323067 5 17.8292785840 0.4777337438 6 7.2247153786 0.2787174988 P 3 1 28.1432197560 -0.0202687424 2 3.8743241412 0.3860338153 3 1.5410752281 0.6753824729 P 1 1 0.5828561525 1.0000000000 D 4 1 61.9966750340 0.0194973341 2 17.8737325520 0.1192286810 3 6.2744782934 0.3762527479 4 2.3552337175 0.6499784308 D 1 1 0.8543223990 1.0000000000 D 1 1 0.2786925441 1.0000000000 P 1 1 0.1349150000 1.0000000000 D 1 1 0.0910000000 1.0000000000 F 1 1 1.5980000000 1.0000000000 end; ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 4 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type Cl : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Atom 0Fe basis set group => 1 Atom 1N basis set group => 2 Atom 2O basis set group => 3 Atom 3Cl basis set group => 4 Atom 4Cl basis set group => 4 Atom 5Cl basis set group => 4 ----------------------------------- AUXILIARY BASIS SET IN INPUT FORMAT ----------------------------------- # Auxiliary basis set for element : N NewAuxGTO N S 7 1 2542.9401785000 0.0128431329 2 1029.5472946000 0.0206655120 3 424.9053546000 0.0652200677 4 178.4573708000 0.1617388940 5 76.1362742000 0.3094256941 6 32.9338653000 0.3918849307 7 14.4155436000 0.1822470660 S 1 1 6.3718891000 -1.0000000000 S 1 1 2.8381742000 1.0000000000 S 1 1 1.2711793000 1.0000000000 S 1 1 0.5712407000 1.0000000000 S 1 1 0.2569887000 1.0000000000 P 2 1 17.8975990000 -1.0974070137 2 6.5346319000 0.1380055963 P 1 1 2.3523645000 1.0000000000 P 1 1 0.8397377000 1.0000000000 P 1 1 0.2989335000 1.0000000000 D 2 1 7.6909870000 0.1770780943 2 2.3044972000 0.8918319220 D 1 1 0.8403987000 1.0000000000 D 1 1 0.3303797000 1.0000000000 F 2 1 2.3331076000 0.6223178877 2 0.8446137000 0.5036714203 G 1 1 1.4037700000 -1.0000000000 end; # Auxiliary basis set for element : O NewAuxGTO O S 7 1 2876.8216605000 0.0168151159 2 1004.7443032000 0.0340137548 3 369.7579954000 0.1194951309 4 142.9442404000 0.2664627624 5 57.8366425000 0.4202764046 6 24.3864983000 0.2765077335 7 10.6622662000 0.0057008815 S 1 1 4.8070437000 -1.0000000000 S 1 1 2.2210770000 1.0000000000 S 1 1 1.0447795000 1.0000000000 S 1 1 0.4968425000 1.0000000000 S 1 1 0.2371384000 1.0000000000 P 2 1 64.2613382000 -0.2731534179 2 16.3006076000 -0.8168011598 P 1 1 4.3550542000 1.0000000000 P 1 1 1.2019554000 1.0000000000 P 1 1 0.3354196000 1.0000000000 D 2 1 9.2146611000 -0.4661230638 2 2.8435251000 -0.6600908911 D 1 1 0.9955759000 -1.0000000000 D 1 1 0.3649441000 -1.0000000000 F 2 1 2.6420115000 0.5931563945 2 0.7345613000 0.5931563945 G 1 1 1.3931000000 -1.0000000000 end; # Auxiliary basis set for element : Cl NewAuxGTO Cl S 7 1 8044.2766240000 0.0309054740 2 2924.5123954000 0.0600734063 3 1110.8168739000 0.1862207460 4 439.9050761000 0.3715503251 5 181.1987287000 0.4220785347 6 77.4148302000 0.0994388367 7 34.1977273000 -0.0596902748 S 1 1 15.5648397000 1.0000000000 S 1 1 7.2707873000 1.0000000000 S 1 1 3.4711900000 -1.0000000000 S 1 1 1.6860808000 -1.0000000000 S 1 1 0.8293125000 1.0000000000 S 1 1 0.4110124000 1.0000000000 S 1 1 0.2042190000 1.0000000000 P 2 1 12.2564993000 1.4910316311 2 4.8922575000 -1.4908224419 P 1 1 1.9265460000 1.0000000000 P 1 1 0.7525989000 -1.0000000000 P 1 1 0.2932189000 -1.0000000000 D 3 1 28.4370504000 -1.0829567244 2 7.2772298000 0.5502349187 3 2.3111621000 -0.5567798939 D 1 1 0.8580943000 -1.0000000000 D 1 1 0.3376227000 -1.0000000000 F 2 1 1.2035685000 0.5557691438 2 0.4700000000 0.5557691438 G 1 1 0.7521100000 -1.0000000000 end; # Auxiliary basis set for element : Fe NewAuxGTO Fe S 12 1 22231.1675350000 0.0250262146 2 10088.6252560000 0.0090899755 3 4961.4420234000 0.0781781298 4 2333.9778892000 0.1167864369 5 1195.0581566000 0.2227976116 6 605.7548994000 0.2815212456 7 312.9849847000 0.2200578063 8 146.2270422000 -0.0017039612 9 73.1574429000 -0.0245781626 10 37.1905224000 0.2669577850 11 18.7270618000 0.1823680241 12 9.8648356000 -0.0827431303 S 1 1 4.9921254000 1.0000000000 S 1 1 2.5312760000 1.0000000000 S 1 1 1.2321766000 1.0000000000 S 1 1 0.6265715000 1.0000000000 S 1 1 0.3212932000 1.0000000000 S 1 1 0.1627967000 1.0000000000 S 1 1 0.0808724000 1.0000000000 P 1 1 19.0489263000 -1.0000000000 P 1 1 5.1364325000 -1.0000000000 P 1 1 1.3971534000 1.0000000000 P 1 1 0.3820476000 -1.0000000000 P 1 1 0.1046543000 1.0000000000 D 1 1 13.4494385000 -1.0000000000 D 1 1 4.6650265000 -1.0000000000 D 1 1 1.5953692000 -1.0000000000 D 1 1 0.5410331000 -1.0000000000 D 1 1 0.1829694000 1.0000000000 F 2 1 4.4300720000 -0.9315439665 2 0.6208564000 0.5301725327 F 1 1 0.0884909000 -1.0000000000 G 1 1 11.9744409000 -1.0000000000 G 1 1 3.6312678000 -1.0000000000 G 1 1 1.0943052000 -1.0000000000 end; ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 157 # of primitive gaussian functions ... 373 # of contracted shells ... 76 # of contracted basis functions ... 218 Highest angular momentum ... 3 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 164 # of primitive gaussian functions ... 478 # of contracted shells ... 104 # of contracted aux-basis functions ... 340 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 1.56 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-011 Primitive cut-off TCut ... 2.500e-012 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.001 sec) 2446 of 2926 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.000 sec) Storage of shell pair data ... done ( 0.001 sec) Shell pair data done in ( 0.002 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.194 sec ( 0.003 min) One electron matrix time ... 0.019 sec ( 0.000 min) = 9.8% Schwartz matrix evaluation time ... 0.139 sec ( 0.002 min) = 71.6% Two index repulsion integral time ... 0.004 sec ( 0.000 min) = 2.1% Cholesky decomposition of V ... 0.010 sec ( 0.000 min) = 5.2% ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... P86 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 340 General Settings: Integral files IntName .... fe3cl1no Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 4 Number of Electrons NEL .... 93 Basis Dimension Dim .... 218 Nuclear Repulsion ENuc .... 667.3121965676 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-011 Eh Primitive CutOff TCut .... 2.500e-012 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-008 Eh 1-El. energy change .... 1.000e-005 Eh DIIS Error TolErr .... 5.000e-007 Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.164e-004 Time for diagonalization ... 0.029 sec Threshold for overlap eigenvalues ... 1.000e-008 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.006 sec Total time needed ... 0.036 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11862 ( 0.0 sec) # of grid points (after weights+screening) ... 11626 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 11626 Total number of batches ... 184 Average number of points per batch ... 63 Average number of grid points per atom ... 1938 Average number of shells per batch ... 43.67 (57.46%) Average number of basis functions per batch ... 134.43 (61.66%) Average number of large shells per batch ... 33.97 (77.79%) Average number of large basis fcns per batch ... 102.78 (76.46%) Maximum spatial batch extension ... 24.36, 30.38, 24.63 au Average spatial batch extension ... 4.32, 4.68, 4.60 au Time for grid setup = 0.122 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 92.000614377 EX = -151.725502227 EC = -4.164395013 EX+EC = -155.889897241 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.4 sec) ------------------ ------------------------------------------------------------------------------ CPCM SOLVATION MODEL ------------------------------------------------------------------------------ CPCM parameters: Epsilon ... 80.4000 Refrac ... 1.3300 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for Cl used is 3.8739 Bohr (= 2.0500 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 324 GEPOL Volume ... 958.7169 GEPOL Surface-area ... 572.3720 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -2774.9911535725 0.000000000000 0.02856822 0.00054282 0.1113082 0.7000 1 -2775.0176750264 -0.026521453854 0.01951376 0.00042581 0.0486729 0.7000 ***Turning on DIIS*** 2 -2775.0383238136 -0.020648787220 0.03500882 0.00078927 0.0222102 0.0000 3 -2775.0614977823 -0.023173968750 0.02240031 0.00035964 0.0501812 0.0000 4 -2775.0662347923 -0.004737010009 0.00974855 0.00017384 0.0716537 0.0000 5 -2775.0741494257 -0.007914633316 0.00631694 0.00009633 0.0140528 0.0000 6 -2775.0755480445 -0.001398618850 0.00613641 0.00008484 0.0017425 0.0000 7 -2775.0763065623 -0.000758517774 0.00449306 0.00006819 0.0046742 0.0000 8 -2775.0768676902 -0.000561127892 0.00344597 0.00005192 0.0051371 0.0000 9 -2775.0772659647 -0.000398274537 0.00345064 0.00004984 0.0042495 0.0000 10 -2775.0776175085 -0.000351543813 0.00313967 0.00004725 0.0022514 0.0000 11 -2775.0779052020 -0.000287693453 0.00468742 0.00006501 0.0022976 0.0000 12 -2775.0782458923 -0.000340690324 0.00833938 0.00012406 0.0007504 0.0000 13 -2775.0785511468 -0.000305254448 0.00163663 0.00002027 0.0084188 0.0000 14 -2775.0786608641 -0.000109717328 0.00069503 0.00000924 0.0061521 0.0000 15 -2775.0786993508 -0.000038486750 0.00080047 0.00000719 0.0053799 0.0000 16 -2775.0786759555 0.000023395290 0.00010013 0.00000164 0.0060419 0.0000 17 -2775.0786756678 0.000000287715 0.00337998 0.00003952 0.0061575 0.0000 18 -2775.0787770598 -0.000101391976 0.00114389 0.00001565 0.0039938 0.0000 19 -2775.0788237422 -0.000046682354 0.00097373 0.00001182 0.0016188 0.0000 *** Restarting incremental Fock matrix formation *** *** Resetting DIIS *** 20 -2775.0788459495 -0.000022207382 0.00289293 0.00003871 0.0002428 0.0000 21 -2775.0788708232 -0.000024873655 0.00005852 0.00000085 0.0027836 0.0000 22 -2775.0788745548 -0.000003731570 0.00003732 0.00000055 0.0024053 0.0000 23 -2775.0788766630 -0.000002108189 0.00003036 0.00000041 0.0021953 0.0000 24 -2775.0788780576 -0.000001394695 0.00002654 0.00000034 0.0020650 0.0000 25 -2775.0788790345 -0.000000976886 0.00088785 0.00001090 0.0019794 0.0000 26 -2775.0788888422 -0.000009807621 0.00037229 0.00000507 0.0014271 0.0000 27 -2775.0788940260 -0.000005183821 0.00100962 0.00001226 0.0005401 0.0000 28 -2775.0788969683 -0.000002942349 0.00012521 0.00000150 0.0011808 0.0000 29 -2775.0788984888 -0.000001520520 0.00032245 0.00000450 0.0008345 0.0000 30 -2775.0789007143 -0.000002225488 0.00010794 0.00000168 0.0004538 0.0000 31 -2775.0789011140 -0.000000399696 0.00016121 0.00000239 0.0004604 0.0000 32 -2775.0789016016 -0.000000487610 0.00036786 0.00000523 0.0003029 0.0000 33 -2775.0789020729 -0.000000471216 0.00009915 0.00000202 0.0002621 0.0000 34 -2775.0789022326 -0.000000159773 0.00006829 0.00000111 0.0001236 0.0000 35 -2775.0789023322 -0.000000099547 0.00009140 0.00000121 0.0001005 0.0000 36 -2775.0789023593 -0.000000027107 0.00001060 0.00000017 0.0000352 0.0000 37 -2775.0789023445 0.000000014784 0.00001252 0.00000016 0.0000439 0.0000 38 -2775.0789023475 -0.000000002979 0.00001031 0.00000014 0.0000194 0.0000 39 -2775.0789023555 -0.000000008041 0.00000179 0.00000003 0.0000063 0.0000 *** Restarting incremental Fock matrix formation *** *** Resetting DIIS *** 40 -2775.0789019938 0.000000361694 0.00001098 0.00000014 0.0000085 0.0000 41 -2775.0789019828 0.000000011026 0.00000830 0.00000011 0.0000290 0.0000 42 -2775.0789019790 0.000000003798 0.00000304 0.00000004 0.0000134 0.0000 43 -2775.0789020105 -0.000000031530 0.00000121 0.00000002 0.0000026 0.0000 44 -2775.0789019534 0.000000057139 0.00000042 0.00000001 0.0000012 0.0000 ***DIIS convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 45 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 42278 ( 0.0 sec) # of grid points (after weights+screening) ... 41288 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.5 sec Total number of grid points ... 41288 Total number of batches ... 649 Average number of points per batch ... 63 Average number of grid points per atom ... 6881 Average number of shells per batch ... 39.00 (51.31%) Average number of basis functions per batch ... 119.27 (54.71%) Average number of large shells per batch ... 30.02 (76.97%) Average number of large basis fcns per batch ... 90.29 (75.70%) Maximum spatial batch extension ... 19.50, 21.48, 18.81 au Average spatial batch extension ... 3.10, 3.18, 3.24 au Final grid set up in 0.5 sec Final integration ... done ( 1.0 sec) Change in XC energy ... 0.001269088 Integrated number of electrons ... 93.000027463 Previous integrated no of electrons ... 93.000340458 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2775.07763285 Eh -75513.70143 eV Components: Nuclear Repulsion : 667.31219657 Eh 18158.48803 eV Electronic Energy : -3442.38982942 Eh -93672.18946 eV One Electron Energy: -5178.87038751 Eh -140924.22769 eV Two Electron Energy: 1736.48055809 Eh 47252.03823 eV CPCM Dielectric : -0.08150034 Eh -2.21774 eV Virial components: Potential Energy : -5545.23823531 Eh -150893.60367 eV Kinetic Energy : 2770.16060246 Eh 75379.90223 eV Virial Ratio : 2.00177500 DFT components: N(Alpha) : 48.000014366207 electrons N(Beta) : 45.000013097118 electrons N(Total) : 93.000027463325 electrons E(X) : -152.258253976467 Eh E(C) : -4.203586614887 Eh E(XC) : -156.461840591354 Eh CPCM Solvation Model Properties: Surface-charge : 0.97194726 Charge-correction : -0.00379482 Eh -0.10326 eV Free-energy (cav+disp) : 0.00383281 Eh 0.10430 eV Corrected G(solv) : -2775.07759486 Eh -75513.70040 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4084e-008 Tolerance : 1.0000e-008 Last MAX-Density change ... 1.9850e-007 Tolerance : 1.0000e-007 Last RMS-Density change ... 4.5538e-009 Tolerance : 5.0000e-009 Last DIIS Error ... 7.3934e-007 Tolerance : 5.0000e-007 **** THE GBW FILE WAS UPDATED (fe3cl1no.gbw) **** **** DENSITY FILE WAS UPDATED (fe3cl1no.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (fe3cl1no.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 4.054234 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.304234 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -254.855135 -6934.9608 1 1.0000 -100.672779 -2739.4456 2 1.0000 -100.672621 -2739.4413 3 1.0000 -100.672567 -2739.4398 4 1.0000 -29.626040 -806.1655 5 1.0000 -25.562114 -695.5805 6 1.0000 -25.562068 -695.5792 7 1.0000 -25.555346 -695.3963 8 1.0000 -18.881829 -513.8007 9 1.0000 -14.143990 -384.8775 10 1.0000 -9.138453 -248.6699 11 1.0000 -9.138356 -248.6673 12 1.0000 -9.138292 -248.6656 13 1.0000 -6.956939 -189.3079 14 1.0000 -6.956885 -189.3065 15 1.0000 -6.956829 -189.3049 16 1.0000 -6.954129 -189.2315 17 1.0000 -6.954020 -189.2285 18 1.0000 -6.953953 -189.2267 19 1.0000 -6.953307 -189.2091 20 1.0000 -6.953017 -189.2012 21 1.0000 -6.953010 -189.2010 22 1.0000 -3.383965 -92.0824 23 1.0000 -2.201015 -59.8927 24 1.0000 -2.200991 -59.8920 25 1.0000 -2.191215 -59.6260 26 1.0000 -1.131158 -30.7804 27 1.0000 -0.708252 -19.2725 28 1.0000 -0.700434 -19.0598 29 1.0000 -0.700398 -19.0588 30 1.0000 -0.636359 -17.3162 31 1.0000 -0.488710 -13.2985 32 1.0000 -0.452054 -12.3010 33 1.0000 -0.452041 -12.3007 34 1.0000 -0.340441 -9.2639 35 1.0000 -0.338960 -9.2236 36 1.0000 -0.338825 -9.2199 37 1.0000 -0.316504 -8.6125 38 1.0000 -0.316451 -8.6111 39 1.0000 -0.293652 -7.9907 40 1.0000 -0.278546 -7.5796 41 1.0000 -0.278520 -7.5789 42 1.0000 -0.254391 -6.9223 43 1.0000 -0.244815 -6.6618 44 1.0000 -0.244772 -6.6606 45 1.0000 -0.225166 -6.1271 46 1.0000 -0.225060 -6.1242 47 1.0000 -0.218636 -5.9494 48 0.0000 -0.125888 -3.4256 49 0.0000 -0.125863 -3.4249 50 0.0000 0.015670 0.4264 51 0.0000 0.097711 2.6589 52 0.0000 0.128699 3.5021 53 0.0000 0.130602 3.5539 54 0.0000 0.130822 3.5599 55 0.0000 0.180532 4.9125 56 0.0000 0.184998 5.0340 57 0.0000 0.185311 5.0426 58 0.0000 0.208885 5.6840 59 0.0000 0.209248 5.6939 60 0.0000 0.239334 6.5126 61 0.0000 0.289355 7.8737 62 0.0000 0.296358 8.0643 63 0.0000 0.296978 8.0812 64 0.0000 0.300083 8.1657 65 0.0000 0.315676 8.5900 66 0.0000 0.315916 8.5965 67 0.0000 0.326982 8.8976 68 0.0000 0.327199 8.9035 69 0.0000 0.346690 9.4339 70 0.0000 0.378342 10.2952 71 0.0000 0.391160 10.6440 72 0.0000 0.391244 10.6463 73 0.0000 0.399438 10.8692 74 0.0000 0.401296 10.9198 75 0.0000 0.401823 10.9342 76 0.0000 0.401885 10.9358 77 0.0000 0.405421 11.0321 78 0.0000 0.405461 11.0332 79 0.0000 0.472807 12.8657 80 0.0000 0.484521 13.1845 81 0.0000 0.484634 13.1876 82 0.0000 0.523914 14.2564 83 0.0000 0.524119 14.2620 84 0.0000 0.541425 14.7329 85 0.0000 0.565878 15.3983 86 0.0000 0.595521 16.2049 87 0.0000 0.596085 16.2203 88 0.0000 0.614813 16.7299 89 0.0000 0.683119 18.5886 90 0.0000 0.683892 18.6097 91 0.0000 0.717289 19.5184 92 0.0000 0.829520 22.5724 93 0.0000 0.829688 22.5769 94 0.0000 0.862616 23.4730 95 0.0000 0.863138 23.4872 96 0.0000 0.888727 24.1835 97 0.0000 0.946349 25.7515 98 0.0000 0.946670 25.7602 99 0.0000 0.947274 25.7766 100 0.0000 1.166017 31.7289 101 0.0000 1.166172 31.7332 102 0.0000 1.167430 31.7674 103 0.0000 1.237452 33.6728 104 0.0000 1.237736 33.6805 105 0.0000 1.412383 38.4329 106 0.0000 1.472222 40.0612 107 0.0000 1.472266 40.0624 108 0.0000 1.589018 43.2394 109 0.0000 1.589502 43.2526 110 0.0000 1.663324 45.2613 111 0.0000 1.676928 45.6315 112 0.0000 1.677419 45.6449 113 0.0000 1.700769 46.2803 114 0.0000 1.707620 46.4667 115 0.0000 1.732123 47.1335 116 0.0000 1.732491 47.1435 117 0.0000 1.790212 48.7142 118 0.0000 1.794639 48.8346 119 0.0000 1.796430 48.8833 120 0.0000 1.840325 50.0778 121 0.0000 1.840906 50.0936 122 0.0000 1.841024 50.0968 123 0.0000 1.854181 50.4548 124 0.0000 1.896116 51.5959 125 0.0000 1.897564 51.6353 126 0.0000 1.923555 52.3426 127 0.0000 1.923990 52.3544 128 0.0000 1.973486 53.7013 129 0.0000 1.996797 54.3356 130 0.0000 2.014275 54.8112 131 0.0000 2.014535 54.8183 132 0.0000 2.016708 54.8774 133 0.0000 2.025360 55.1128 134 0.0000 2.026397 55.1411 135 0.0000 2.026623 55.1472 136 0.0000 2.027332 55.1665 137 0.0000 2.029556 55.2270 138 0.0000 2.030174 55.2438 139 0.0000 2.031114 55.2694 140 0.0000 2.031260 55.2734 141 0.0000 2.045073 55.6493 142 0.0000 2.089105 56.8474 143 0.0000 2.089440 56.8565 144 0.0000 2.110697 57.4350 145 0.0000 2.110799 57.4378 146 0.0000 2.124545 57.8118 147 0.0000 2.153794 58.6077 148 0.0000 2.171239 59.0824 149 0.0000 2.171898 59.1003 150 0.0000 2.195832 59.7516 151 0.0000 2.197160 59.7878 152 0.0000 2.201965 59.9185 153 0.0000 2.208220 60.0887 154 0.0000 2.248849 61.1943 155 0.0000 2.251724 61.2725 156 0.0000 2.252177 61.2849 157 0.0000 2.328194 63.3534 158 0.0000 2.329749 63.3957 159 0.0000 2.349780 63.9408 160 0.0000 2.516368 68.4738 161 0.0000 2.521492 68.6133 162 0.0000 2.522490 68.6404 163 0.0000 2.666931 72.5709 164 0.0000 2.667266 72.5800 165 0.0000 2.936770 79.9136 166 0.0000 3.016018 82.0700 167 0.0000 3.406297 92.6901 168 0.0000 3.407344 92.7185 169 0.0000 3.437061 93.5272 170 0.0000 3.437614 93.5422 171 0.0000 3.629523 98.7643 172 0.0000 3.696956 100.5993 173 0.0000 3.698483 100.6408 174 0.0000 3.712069 101.0105 175 0.0000 3.715173 101.0950 176 0.0000 3.809558 103.6633 177 0.0000 3.810437 103.6873 178 0.0000 3.906319 106.2963 179 0.0000 4.015671 109.2720 180 0.0000 4.015865 109.2772 181 0.0000 4.031362 109.6989 182 0.0000 4.105434 111.7145 183 0.0000 4.314583 117.4058 184 0.0000 4.314935 117.4153 185 0.0000 4.357902 118.5845 186 0.0000 4.365896 118.8021 187 0.0000 4.594361 125.0189 188 0.0000 4.682131 127.4073 189 0.0000 4.682506 127.4175 190 0.0000 4.700637 127.9108 191 0.0000 4.969743 135.2336 192 0.0000 4.969879 135.2373 193 0.0000 5.338965 145.2806 194 0.0000 5.410463 147.2262 195 0.0000 5.411489 147.2541 196 0.0000 6.070307 165.1814 197 0.0000 6.071560 165.2155 198 0.0000 6.272601 170.6861 199 0.0000 6.272614 170.6865 200 0.0000 6.766357 184.1219 201 0.0000 6.766386 184.1227 202 0.0000 7.013894 190.8578 203 0.0000 7.039368 191.5509 204 0.0000 10.537060 286.7280 205 0.0000 10.537470 286.7391 206 0.0000 10.549110 287.0559 207 0.0000 10.559542 287.3397 208 0.0000 10.560006 287.3524 209 0.0000 10.560986 287.3790 210 0.0000 10.615264 288.8560 211 0.0000 10.708780 291.4007 212 0.0000 10.708917 291.4044 213 0.0000 24.490079 666.4089 214 0.0000 24.490265 666.4140 215 0.0000 24.599812 669.3949 216 0.0000 31.638847 860.9368 217 0.0000 43.582776 1185.9476 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -254.854197 -6934.9353 1 1.0000 -100.671624 -2739.4142 2 1.0000 -100.671464 -2739.4098 3 1.0000 -100.671410 -2739.4083 4 1.0000 -29.568906 -804.6108 5 1.0000 -25.516646 -694.3432 6 1.0000 -25.516607 -694.3422 7 1.0000 -25.516157 -694.3299 8 1.0000 -18.889270 -514.0032 9 1.0000 -14.150742 -385.0613 10 1.0000 -9.137384 -248.6409 11 1.0000 -9.137286 -248.6382 12 1.0000 -9.137222 -248.6364 13 1.0000 -6.955344 -189.2645 14 1.0000 -6.955288 -189.2630 15 1.0000 -6.955240 -189.2617 16 1.0000 -6.952448 -189.1857 17 1.0000 -6.952334 -189.1826 18 1.0000 -6.952269 -189.1809 19 1.0000 -6.952124 -189.1769 20 1.0000 -6.951833 -189.1690 21 1.0000 -6.951817 -189.1686 22 1.0000 -3.256972 -88.6267 23 1.0000 -2.079585 -56.5884 24 1.0000 -2.070803 -56.3494 25 1.0000 -2.070760 -56.3483 26 1.0000 -1.141846 -31.0712 27 1.0000 -0.702056 -19.1039 28 1.0000 -0.693915 -18.8824 29 1.0000 -0.693878 -18.8814 30 1.0000 -0.650505 -17.7011 31 1.0000 -0.489661 -13.3243 32 1.0000 -0.470550 -12.8043 33 1.0000 -0.470543 -12.8041 34 1.0000 -0.320619 -8.7245 35 1.0000 -0.302121 -8.2211 36 1.0000 -0.302090 -8.2203 37 1.0000 -0.280891 -7.6434 38 1.0000 -0.280777 -7.6403 39 1.0000 -0.276573 -7.5259 40 1.0000 -0.266034 -7.2392 41 1.0000 -0.265989 -7.2379 42 1.0000 -0.247699 -6.7402 43 1.0000 -0.219262 -5.9664 44 1.0000 -0.219222 -5.9653 45 0.0000 -0.149954 -4.0805 46 0.0000 -0.149772 -4.0755 47 0.0000 -0.126372 -3.4388 48 0.0000 -0.113551 -3.0899 49 0.0000 -0.113513 -3.0889 50 0.0000 0.019347 0.5265 51 0.0000 0.118521 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0.002637 -0.029071 -0.007196 -0.007672 4Cl 1dxz -0.002096 -0.002964 -0.003044 -0.010775 -0.045676 -0.031640 4Cl 1dyz -0.001737 -0.001169 -0.001786 -0.006060 -0.026063 0.028629 4Cl 1dx2y2 0.000711 0.004815 -0.002038 0.028973 -0.005994 0.050819 4Cl 1dxy 0.005687 0.004525 -0.003812 0.050186 -0.013358 -0.017710 4Cl 2dz2 -0.000058 -0.000140 0.000571 -0.034207 -0.009417 -0.006416 4Cl 2dxz 0.000901 -0.000169 -0.014593 -0.008133 -0.072841 -0.048988 4Cl 2dyz -0.000894 0.001278 -0.008012 -0.004597 -0.041547 0.059623 4Cl 2dx2y2 -0.000109 0.004244 0.004128 0.033666 -0.019297 0.066592 4Cl 2dxy 0.004786 0.003165 0.006548 0.058533 -0.038214 -0.040582 4Cl 1f0 -0.000443 -0.000532 0.001097 -0.000702 0.001095 -0.000261 4Cl 1f+1 -0.000516 -0.000614 -0.000147 0.000202 0.000752 0.000914 4Cl 1f-1 -0.000318 -0.000379 -0.000065 0.000114 0.000424 -0.000415 4Cl 1f+2 0.000141 0.000251 -0.001255 0.000754 -0.000326 -0.001863 4Cl 1f-2 0.000312 0.000355 -0.002103 0.001270 -0.000564 0.002295 4Cl 1f+3 0.000423 -0.000298 -0.000142 0.000090 -0.000003 -0.001085 4Cl 1f-3 -0.000509 -0.000606 -0.001541 0.000329 0.003147 0.001700 5Cl 1s 0.005035 -0.000856 0.019049 -0.009838 -0.003162 -0.009208 5Cl 2s 0.004642 -0.000789 0.018253 -0.008808 -0.003980 -0.006836 5Cl 3s -0.030130 0.005122 -0.114916 0.060309 0.018471 0.057754 5Cl 4s 0.044156 -0.007515 0.164656 -0.105690 0.003180 -0.140128 5Cl 5s 0.064251 -0.010813 0.396826 -0.056060 -0.274519 0.160533 5Cl 1pz 0.016996 -0.002886 0.003400 0.002978 -0.036824 -0.013882 5Cl 1px 0.031225 -0.009595 0.024169 -0.044241 0.004840 -0.034594 5Cl 1py -0.019801 -0.004044 -0.014019 0.025776 -0.004531 -0.023769 5Cl 2pz 0.007392 -0.001250 0.002002 -0.000054 -0.017403 -0.006467 5Cl 2px 0.014228 -0.004360 0.012426 -0.020358 0.002568 -0.016826 5Cl 2py -0.008968 -0.001824 -0.007072 0.011839 -0.002239 -0.009486 5Cl 3pz -0.020413 0.003445 -0.006554 0.002009 0.054226 0.020096 5Cl 3px -0.040186 0.012308 -0.038743 0.062718 -0.008183 0.053215 5Cl 3py 0.025329 0.005145 0.022046 -0.036490 0.007007 0.027581 5Cl 4pz -0.048016 0.008215 -0.001788 -0.029964 0.093516 0.034277 5Cl 4px -0.079612 0.024624 -0.043500 0.107568 -0.013484 0.074988 5Cl 4py 0.050683 0.010574 0.025862 -0.062594 0.013063 0.085752 5Cl 5pz -0.038206 0.006394 -0.058952 0.046385 0.280181 0.062650 5Cl 5px -0.100160 0.028136 -0.195301 0.278529 0.079114 0.220320 5Cl 5py 0.062425 0.008687 0.112441 -0.163062 -0.038405 0.099816 5Cl 1dz2 0.003023 -0.000519 0.002837 -0.028117 -0.003241 -0.009324 5Cl 1dxz -0.003964 0.001049 0.002707 0.014025 0.044906 0.040853 5Cl 1dyz 0.002454 0.000253 -0.001566 -0.008146 -0.024203 0.017592 5Cl 1dx2y2 -0.003465 0.003152 -0.002117 0.028160 -0.007318 0.045715 5Cl 1dxy 0.007200 0.000242 0.003881 -0.049926 0.015903 0.005719 5Cl 2dz2 0.000174 -0.000020 0.001620 -0.033460 -0.003840 -0.004887 5Cl 2dxz 0.000413 0.000844 0.014678 0.012004 0.071723 0.056064 5Cl 2dyz 0.000103 0.001589 -0.008366 -0.006929 -0.038020 0.044307 5Cl 2dx2y2 -0.002660 0.003263 0.003456 0.033001 -0.020575 0.053056 5Cl 2dxy 0.005723 0.000633 -0.006265 -0.058493 0.040746 0.032998 5Cl 1f0 0.000578 -0.000100 0.001083 -0.000696 0.001056 -0.000594 5Cl 1f+1 -0.000862 0.000145 -0.000029 -0.000091 -0.000838 -0.001321 5Cl 1f-1 0.000520 -0.000085 0.000078 0.000020 0.000417 -0.000211 5Cl 1f+2 -0.000222 0.000065 -0.001281 0.000767 -0.000367 -0.001090 5Cl 1f-2 0.000371 -0.000054 0.002141 -0.001258 0.000426 -0.002758 5Cl 1f+3 0.000122 0.000508 0.000053 -0.000037 0.000041 0.000834 5Cl 1f-3 0.000799 -0.000135 -0.001439 0.000244 0.003023 0.002795 54 55 56 57 58 59 0.13082 0.18053 0.18500 0.18531 0.20888 0.20925 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000339 -0.009321 -0.000940 0.000071 -0.000023 0.000054 0Fe 2s -0.001040 0.041286 0.003978 -0.000290 0.000090 -0.000176 0Fe 3s 0.002759 -0.054029 -0.005775 0.000458 -0.000151 0.000426 0Fe 4s 0.003053 -0.242124 -0.022420 0.001534 -0.000485 0.000679 0Fe 5s 0.005487 3.782780 0.340554 -0.020419 0.006383 0.003721 0Fe 6s 0.008809 -1.180920 -0.104190 0.005460 0.000159 -0.003455 0Fe 1pz -0.000651 0.027413 0.002500 -0.000762 -0.000833 0.000685 0Fe 1px -0.063658 -0.000435 -0.003368 -0.031972 -0.033911 -0.003593 0Fe 1py -0.009507 0.003369 -0.032180 0.003204 0.003631 -0.034044 0Fe 2pz 0.001814 -0.078998 -0.007191 0.002107 0.002308 -0.001874 0Fe 2px 0.183660 0.001259 0.009277 0.088074 0.093194 0.009883 0Fe 2py 0.027440 -0.009341 0.088788 -0.008840 -0.009980 0.093604 0Fe 3pz 0.001159 -0.003039 -0.000582 0.001485 0.001775 -0.001627 0Fe 3px 0.041229 -0.000119 0.007136 0.068049 0.077877 0.008181 0Fe 3py 0.006074 -0.006255 0.067060 -0.006684 -0.008345 0.077940 0Fe 1dz2 -0.004526 0.090359 0.007145 0.003125 -0.001952 0.000131 0Fe 1dxz -0.019180 -0.003632 0.010618 0.099294 -0.054417 -0.008360 0Fe 1dyz -0.000049 -0.006574 0.099745 -0.010125 0.003740 -0.055914 0Fe 1dx2y2 0.020170 -0.002157 0.022620 -0.004461 0.011739 -0.105164 0Fe 1dxy 0.125989 0.000207 0.000149 0.023104 -0.106219 -0.009542 0Fe 2dz2 -0.002193 0.015881 0.001250 0.001499 -0.000290 -0.000484 0Fe 2dxz -0.002022 -0.000749 0.004868 0.046678 -0.009560 -0.002399 0Fe 2dyz 0.000948 -0.003246 0.045821 -0.004814 -0.000103 -0.010194 0Fe 2dx2y2 0.008655 -0.000216 0.002292 -0.001252 0.005970 -0.057415 0Fe 2dxy 0.054923 0.000116 -0.000816 0.002147 -0.056882 -0.005505 0Fe 3dz2 -0.000762 0.302019 0.025032 0.001240 -0.004159 0.003122 0Fe 3dxz -0.051728 -0.011178 0.006467 0.059690 -0.115425 -0.012472 0Fe 3dyz -0.005789 -0.000447 0.064834 -0.005885 0.012269 -0.116077 0Fe 3dx2y2 0.015359 -0.004608 0.048615 -0.006242 0.002428 0.000922 0Fe 3dxy 0.090177 -0.000043 0.003862 0.051134 -0.005115 0.001818 0Fe 4pz -0.037819 -1.733292 -0.148520 -0.011191 -0.031016 0.016051 0Fe 4px -0.885963 0.039269 -0.091747 -0.910062 -1.167187 -0.123140 0Fe 4py -0.132375 0.062939 -0.901405 0.090075 0.125490 -1.178077 0Fe 4dz2 0.044853 0.336384 0.054800 -0.063100 0.021998 -0.011847 0Fe 4dxz 0.364068 -0.004920 -0.161978 -1.592603 0.541654 0.089173 0Fe 4dyz 0.039540 0.146365 -1.587623 0.173874 -0.033471 0.565513 0Fe 4dx2y2 -0.127163 -0.028005 0.328352 0.004436 -0.136222 1.233900 0Fe 4dxy -0.749958 -0.005543 0.062763 0.303817 1.252609 0.113242 0Fe 1f0 0.000085 0.004303 0.000447 -0.000186 0.000128 -0.000090 0Fe 1f+1 0.003109 -0.000196 -0.000418 -0.002786 0.002327 0.000204 0Fe 1f-1 0.000472 0.000354 -0.002903 0.000206 -0.000299 0.002227 0Fe 1f+2 -0.000095 0.000282 -0.003046 0.000387 0.000103 -0.001786 0Fe 1f-2 0.000132 -0.000007 -0.000213 -0.003186 -0.001735 -0.000240 0Fe 1f+3 0.000008 0.000010 -0.000081 -0.000021 0.000007 -0.000045 0Fe 1f-3 0.000056 0.000532 0.000075 -0.000087 -0.000051 0.000021 1N 1s -0.000656 0.022093 0.002105 -0.000183 0.000091 -0.000298 1N 2s -0.001471 0.047751 0.004621 -0.000415 0.000211 -0.000642 1N 3s 0.001538 -0.034613 -0.004004 0.000532 -0.000268 0.000215 1N 4s 0.013709 -0.261079 -0.023811 0.002025 -0.001000 0.007878 1N 5s -0.029629 2.195285 0.179210 -0.009990 -0.001077 0.010192 1N 1pz 0.003383 -0.129975 -0.010705 -0.000977 0.002716 -0.001434 1N 1px 0.156712 0.003251 -0.006843 -0.067933 0.114556 0.012589 1N 1py 0.023531 0.003511 -0.067260 0.007567 -0.012038 0.112820 1N 2pz 0.002718 -0.207733 -0.016014 0.000426 0.003693 -0.001444 1N 2px 0.185413 0.004766 -0.000312 -0.007249 0.142151 0.015343 1N 2py 0.027699 -0.003366 -0.005605 0.001405 -0.014828 0.139024 1N 3pz -0.025997 -4.613615 -0.396873 0.008119 0.000210 -0.014999 1N 3px 0.201366 0.104150 -0.059606 -0.649785 0.313537 0.035697 1N 3py 0.030761 0.004340 -0.659464 0.068995 -0.033541 0.314367 1N 1dz2 -0.000397 -0.006839 -0.000454 0.000004 -0.000246 0.000030 1N 1dxz -0.006342 0.000305 0.000028 -0.000219 -0.007236 -0.000673 1N 1dyz -0.001029 -0.000067 -0.000214 0.000018 0.000851 -0.007053 1N 1dx2y2 -0.000346 -0.000122 0.001365 -0.000110 -0.000328 0.004756 1N 1dxy -0.003133 -0.000009 0.000143 0.001402 0.004556 0.000597 1N 2dz2 -0.001586 -0.063487 -0.006613 0.000833 -0.000268 -0.000048 1N 2dxz -0.009576 0.002098 0.001959 0.015082 -0.000603 0.000388 1N 2dyz -0.001845 -0.002837 0.015120 -0.001413 0.000484 0.000054 1N 2dx2y2 -0.001822 -0.000460 0.005517 -0.000918 -0.002191 0.022265 1N 2dxy -0.013371 0.000001 0.000288 0.006487 0.022146 0.002212 1N 1f0 0.000101 0.000542 0.000252 -0.000253 0.000074 -0.000025 1N 1f+1 0.001189 0.000001 -0.000477 -0.004406 0.001023 0.000125 1N 1f-1 0.000172 0.000378 -0.004346 0.000448 -0.000104 0.000929 1N 1f+2 -0.000098 0.000018 -0.000068 0.000159 -0.000018 -0.000084 1N 1f-2 -0.000412 -0.000019 0.000126 -0.000275 -0.000024 -0.000040 1N 1f+3 -0.000069 0.000027 0.000005 0.000019 -0.000044 -0.000003 1N 1f-3 0.000012 0.000196 -0.000001 -0.000007 -0.000011 0.000057 2O 1s 0.000454 0.032924 0.002757 -0.000103 -0.000022 0.000199 2O 2s 0.001112 0.084637 0.007101 -0.000276 -0.000042 0.000491 2O 3s -0.002113 -0.229260 -0.019633 0.000942 -0.000150 -0.000943 2O 4s -0.001479 0.321662 0.029563 -0.002305 0.001555 -0.000644 2O 5s -0.023688 -4.917721 -0.423180 0.024304 -0.006257 -0.014112 2O 1pz -0.002657 0.028645 0.003676 -0.001418 0.000320 -0.000717 2O 1px -0.036168 -0.000361 -0.004757 -0.044663 -0.001343 -0.000079 2O 1py -0.005354 0.004359 -0.044705 0.004604 0.000128 -0.001663 2O 2pz -0.002027 0.075769 0.009376 -0.002467 0.001396 -0.000956 2O 2px -0.014145 -0.001454 -0.008703 -0.080988 0.033763 0.003824 2O 2py -0.002040 0.007913 -0.080939 0.008512 -0.003576 0.033225 2O 3pz -0.013063 -1.864330 -0.162377 0.014513 -0.006018 -0.005762 2O 3px -0.135776 0.041490 0.030813 0.257861 -0.191377 -0.021206 2O 3py -0.020785 -0.044528 0.256967 -0.027421 0.020239 -0.190585 2O 1dz2 0.000204 0.006537 0.000614 -0.000183 0.000152 0.000001 2O 1dxz 0.003781 -0.000239 -0.000441 -0.003967 0.003762 0.000414 2O 1dyz 0.000574 0.000477 -0.003955 0.000425 -0.000394 0.003718 2O 1dx2y2 -0.000095 -0.000000 0.000038 0.000086 -0.000081 -0.000038 2O 1dxy 0.000011 -0.000010 0.000084 -0.000071 0.000066 -0.000077 2O 2dz2 0.000079 -0.051041 -0.004103 0.000485 0.000384 -0.000274 2O 2dxz 0.010861 0.001897 0.000982 0.007133 0.008690 0.001197 2O 2dyz 0.001435 -0.001863 0.007262 -0.000628 -0.000694 0.008951 2O 2dx2y2 -0.001267 -0.000254 0.002871 -0.000406 -0.001324 0.011002 2O 2dxy -0.006196 0.000014 0.000158 0.003229 0.011294 0.000910 2O 1f0 0.000035 -0.002895 -0.000173 -0.000047 0.000128 -0.000056 2O 1f+1 0.001753 0.000148 -0.000077 -0.000892 0.002061 0.000253 2O 1f-1 0.000242 -0.000023 -0.000899 0.000109 -0.000195 0.002096 2O 1f+2 -0.000146 -0.000018 0.000212 0.000015 -0.000146 0.000694 2O 1f-2 -0.000469 -0.000001 0.000050 0.000179 0.000795 0.000003 2O 1f+3 -0.000010 -0.000004 0.000005 0.000001 0.000009 0.000020 2O 1f-3 -0.000011 0.000009 0.000000 0.000005 0.000023 -0.000010 3Cl 1s 0.002322 0.001835 0.016092 -0.001567 -0.001826 0.017432 3Cl 2s 0.001776 0.001231 0.017299 -0.001697 -0.001840 0.017548 3Cl 3s -0.014521 -0.011625 -0.096920 0.009429 0.011124 -0.106210 3Cl 4s 0.033772 0.029419 0.070359 -0.006505 -0.012227 0.117341 3Cl 5s -0.030568 0.017257 0.958334 -0.095504 -0.076974 0.729889 3Cl 1pz 0.003192 -0.024847 -0.030011 0.002736 -0.000980 0.014662 3Cl 1px -0.048371 0.000487 -0.000820 -0.014008 0.027851 0.002564 3Cl 1py 0.004420 -0.016703 -0.009129 0.000888 0.003333 -0.032673 3Cl 2pz 0.001531 -0.005221 -0.012983 0.001189 -0.000870 0.011086 3Cl 2px -0.021235 0.000102 -0.000529 -0.007871 0.014219 0.001255 3Cl 2py 0.002398 -0.008280 0.000439 -0.000064 0.000823 -0.008164 3Cl 3pz -0.004801 0.009228 0.039801 -0.003648 0.003297 -0.040674 3Cl 3px 0.064534 -0.000177 0.001868 0.026682 -0.046550 -0.004041 3Cl 3py -0.007886 0.026860 -0.007615 0.000842 -0.001668 0.016808 3Cl 4pz -0.007428 0.153716 0.097252 -0.008891 -0.004651 0.034357 3Cl 4px 0.142287 -0.003018 -0.000274 0.014867 -0.058456 -0.006379 3Cl 4py -0.005270 0.038297 0.113742 -0.011402 -0.022494 0.218290 3Cl 5pz -0.016950 -0.129071 0.068189 -0.005217 0.056822 -0.616567 3Cl 5px 0.253196 0.002507 0.016473 0.193115 -0.365588 -0.027551 3Cl 5py -0.038269 0.121905 -0.860529 0.085956 0.077788 -0.736535 3Cl 1dz2 0.004448 -0.009637 0.044217 -0.006144 0.004254 -0.043733 3Cl 1dxz 0.042755 -0.000146 -0.004845 -0.039641 -0.010249 0.001471 3Cl 1dyz -0.006474 0.020167 0.011392 0.000120 0.006885 -0.073564 3Cl 1dx2y2 0.003424 -0.036457 0.038584 -0.002804 -0.004927 0.047368 3Cl 1dxy 0.056518 -0.000452 0.006225 0.064974 -0.040764 -0.003119 3Cl 2dz2 0.004935 -0.005771 0.020393 -0.006149 0.012483 -0.119083 3Cl 2dxz 0.080081 -0.001030 -0.011267 -0.098549 -0.002212 0.004612 3Cl 2dyz -0.007137 0.035535 0.032087 -0.000849 0.003316 -0.038990 3Cl 2dx2y2 -0.002815 -0.082282 -0.022514 0.004446 -0.001237 0.010212 3Cl 2dxy 0.083228 -0.000707 0.010608 0.109756 -0.037671 -0.003485 3Cl 1f0 0.000037 -0.001089 0.001816 -0.000083 -0.000509 0.004968 3Cl 1f+1 -0.000910 0.000062 0.000136 0.001873 0.000232 -0.000078 3Cl 1f-1 0.000212 0.001509 0.003176 -0.000222 -0.000365 0.002794 3Cl 1f+2 0.000436 0.000125 0.001026 -0.000076 -0.000435 0.004659 3Cl 1f-2 -0.002941 0.000017 0.000268 0.002486 -0.002212 -0.000250 3Cl 1f+3 -0.001214 -0.000003 -0.000285 -0.002702 -0.002576 -0.000178 3Cl 1f-3 -0.000836 -0.002940 -0.004579 0.000520 0.000364 -0.003944 4Cl 1s -0.013755 0.004022 -0.009042 -0.012951 -0.014122 -0.010200 4Cl 2s -0.010231 0.003607 -0.009839 -0.014035 -0.014172 -0.010274 4Cl 3s 0.086259 -0.024772 0.054363 0.077909 0.086073 0.062143 4Cl 4s -0.208618 0.038387 -0.036063 -0.052997 -0.096155 -0.068327 4Cl 5s 0.233343 0.148746 -0.553163 -0.787858 -0.587442 -0.428439 4Cl 1pz -0.020205 -0.028619 0.014135 0.022661 -0.012233 -0.009309 4Cl 1px 0.014845 0.014905 0.003359 -0.010563 -0.014081 -0.027979 4Cl 1py 0.028584 0.009389 -0.011898 0.004184 -0.027522 0.010256 4Cl 2pz -0.009378 -0.006851 0.006827 0.010008 -0.008979 -0.006774 4Cl 2px 0.009020 0.006721 0.004450 -0.001841 -0.001371 -0.009850 4Cl 2py 0.013939 0.004515 -0.005053 0.004539 -0.010688 0.007497 4Cl 3pz 0.029061 0.014160 -0.021814 -0.030946 0.032777 0.024663 4Cl 3px -0.030561 -0.020980 -0.017950 0.001816 -0.002291 0.027105 4Cl 3py -0.044167 -0.014396 0.015274 -0.017761 0.031083 -0.027198 4Cl 4pz 0.050991 0.166200 -0.036217 -0.070957 -0.024722 -0.017533 4Cl 4px -0.003032 -0.046381 0.045038 0.086808 0.132098 0.136302 4Cl 4py -0.061004 -0.025146 0.043225 0.036686 0.116728 0.018998 4Cl 5pz 0.088665 -0.121154 -0.056437 -0.050178 0.493590 0.368155 4Cl 5px -0.139709 0.006083 -0.525139 -0.561804 -0.620654 -0.233319 4Cl 5py -0.185210 -0.016353 -0.119632 -0.456099 -0.099634 -0.460272 4Cl 1dz2 -0.015931 -0.003957 -0.025824 -0.037095 0.035714 0.025738 4Cl 1dxz -0.025219 -0.019816 0.019564 -0.006065 -0.055131 -0.034450 4Cl 1dyz -0.032627 -0.007682 -0.025815 0.022714 -0.022495 -0.027910 4Cl 1dx2y2 -0.003612 0.011541 0.060233 -0.016464 0.040580 -0.013297 4Cl 1dxy 0.033799 0.028816 -0.002583 0.048361 0.020079 0.040198 4Cl 2dz2 -0.009128 -0.004056 -0.010033 -0.018496 0.096743 0.069278 4Cl 2dxz -0.019902 -0.037521 0.051719 -0.008969 -0.029046 -0.019689 4Cl 2dyz -0.045861 -0.011576 -0.061280 0.059752 -0.010880 -0.011416 4Cl 2dx2y2 -0.027498 0.035892 0.077222 -0.062850 0.023467 -0.022156 4Cl 2dxy 0.012685 0.076834 -0.044855 0.019977 -0.004277 0.020233 4Cl 1f0 -0.000723 -0.000850 -0.001229 -0.001532 -0.004002 -0.002924 4Cl 1f+1 0.001366 -0.001592 0.000664 0.002663 0.002037 0.001255 4Cl 1f-1 0.001165 -0.001125 0.002101 0.000152 0.000973 0.000837 4Cl 1f+2 0.002192 -0.000292 0.001956 -0.000761 0.002959 -0.000117 4Cl 1f-2 0.001522 -0.000100 -0.000508 0.001457 0.002551 0.003289 4Cl 1f+3 0.000592 0.000171 -0.002107 0.001603 0.001659 -0.002021 4Cl 1f-3 0.004307 -0.003532 0.002200 0.003701 0.003099 0.002357 5Cl 1s 0.011742 0.003901 -0.006256 0.014501 0.015924 -0.007116 5Cl 2s 0.008821 0.003472 -0.006806 0.015723 0.015988 -0.007184 5Cl 3s -0.073562 -0.024048 0.037613 -0.087222 -0.097053 0.043335 5Cl 4s 0.175313 0.037997 -0.025047 0.059071 0.108153 -0.047051 5Cl 5s -0.181362 0.140620 -0.382084 0.883697 0.663609 -0.302377 5Cl 1pz 0.019017 -0.029067 0.008942 -0.025732 0.012980 -0.005406 5Cl 1px 0.003699 -0.013565 -0.005881 -0.008725 -0.020074 0.024864 5Cl 1py -0.037388 0.009379 -0.012478 -0.001557 0.024819 0.015646 5Cl 2pz 0.008894 -0.007067 0.004448 -0.011303 0.010004 -0.004298 5Cl 2px 0.003704 -0.006392 -0.004972 -0.000490 -0.003774 0.009599 5Cl 2py -0.017586 0.004546 -0.005856 -0.003347 0.008912 0.009516 5Cl 3pz -0.027671 0.014834 -0.014302 0.034860 -0.036904 0.015948 5Cl 3px -0.013859 0.020307 0.018715 -0.003131 0.004849 -0.027856 5Cl 3py 0.054969 -0.014547 0.018512 0.014049 -0.024823 -0.032950 5Cl 4pz -0.046842 0.167551 -0.021874 0.082153 0.034757 -0.016754 5Cl 4px 0.022982 0.038410 -0.025455 0.091098 0.155822 -0.106072 5Cl 4py 0.090348 -0.024499 0.034888 -0.044921 -0.118149 -0.005165 5Cl 5pz -0.091649 -0.121840 -0.027401 0.032601 -0.586401 0.261572 5Cl 5px -0.077906 0.004613 0.402001 -0.656913 -0.630813 0.090668 5Cl 5py 0.229913 -0.020437 -0.025411 0.470688 0.193972 -0.431764 5Cl 1dz2 0.012077 -0.002724 -0.019069 0.041353 -0.044672 0.019156 5Cl 1dxz -0.016511 0.020563 -0.016379 -0.004688 -0.059326 0.019907 5Cl 1dyz 0.042483 -0.008755 -0.029361 -0.015053 0.029020 -0.023985 5Cl 1dx2y2 0.019683 0.010475 0.063253 0.004500 -0.034238 -0.022573 5Cl 1dxy 0.035419 -0.028959 0.013213 0.047094 0.026945 -0.034238 5Cl 2dz2 0.006864 -0.001118 -0.009853 0.020450 -0.111111 0.048515 5Cl 2dxz -0.005537 0.039336 -0.048255 0.002335 -0.025039 0.008444 5Cl 2dyz 0.064239 -0.014566 -0.069797 -0.045558 0.012776 -0.009240 5Cl 2dx2y2 0.047012 0.033407 0.090848 0.046401 -0.017125 -0.027438 5Cl 2dxy 0.020064 -0.076766 0.050341 0.011459 -0.000460 -0.020259 5Cl 1f0 0.000648 -0.000690 -0.000891 0.002002 0.004734 -0.002114 5Cl 1f+1 0.000818 0.001620 0.000115 0.002586 0.001586 -0.000659 5Cl 1f-1 -0.001191 -0.001111 0.002063 -0.000497 -0.000906 0.000424 5Cl 1f+2 -0.002749 -0.000416 0.001939 0.000073 -0.003034 -0.000824 5Cl 1f-2 0.001021 0.000356 0.000577 0.001531 0.003424 -0.002807 5Cl 1f+3 0.000709 -0.000249 0.002492 0.001115 0.001016 0.002285 5Cl 1f-3 -0.003689 -0.003505 0.001424 -0.004034 -0.003368 0.001511 60 61 62 63 64 65 0.23933 0.28935 0.29636 0.29698 0.30008 0.31568 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.007403 0.001563 0.000147 -0.000067 -0.004724 0.000008 0Fe 2s -0.029245 0.007575 -0.000608 0.000199 0.014608 -0.000020 0Fe 3s 0.049382 0.033913 0.000934 -0.000554 -0.038465 0.000067 0Fe 4s 0.161496 -0.144818 0.003611 -0.000634 -0.051634 0.000035 0Fe 5s -1.672764 2.839473 -0.070210 0.012400 1.019982 0.000097 0Fe 6s -0.082864 0.133408 0.006524 -0.003658 -0.222946 -0.000251 0Fe 1pz 0.052433 -0.014482 -0.000071 0.000117 0.011371 -0.000379 0Fe 1px -0.001123 0.000291 -0.000158 -0.002264 -0.000237 -0.015603 0Fe 1py 0.000767 -0.000374 -0.002400 0.000176 0.000015 0.000836 0Fe 2pz -0.146664 0.039911 0.000204 -0.000279 -0.032114 0.001049 0Fe 2px 0.003137 -0.000797 0.000609 0.008841 0.000635 0.042820 0Fe 2py -0.002160 0.001055 0.009205 -0.000677 0.000039 -0.002300 0Fe 3pz -0.121391 0.036936 -0.000354 -0.000344 -0.006471 0.000713 0Fe 3px 0.002613 -0.000771 -0.000717 -0.011478 0.000341 0.033265 0Fe 3py -0.001614 0.000741 -0.011176 0.000854 -0.000415 -0.001749 0Fe 1dz2 -0.054597 0.069357 -0.001703 0.001292 0.012323 -0.000446 0Fe 1dxz 0.001971 -0.002453 0.001935 0.028741 -0.000708 -0.010936 0Fe 1dyz -0.000344 0.000902 0.029400 -0.002418 0.000334 0.001856 0Fe 1dx2y2 0.000629 0.000231 -0.013690 0.000376 -0.000729 -0.002862 0Fe 1dxy 0.000010 -0.000005 -0.001477 -0.014361 0.000241 0.066149 0Fe 2dz2 -0.008008 0.037268 -0.000684 0.000807 -0.005052 0.000084 0Fe 2dxz 0.000267 -0.001320 0.001499 0.021847 0.000020 0.002815 0Fe 2dyz 0.000329 0.000273 0.022587 -0.001852 -0.000339 0.001163 0Fe 2dx2y2 0.000400 0.000334 -0.010373 0.000309 -0.000716 -0.003208 0Fe 2dxy 0.000014 -0.000020 -0.001105 -0.011086 0.000245 0.067448 0Fe 3dz2 -0.221036 0.052166 -0.004536 0.000222 0.172583 -0.000350 0Fe 3dxz 0.008143 -0.001915 -0.002382 -0.047811 -0.005905 -0.004832 0Fe 3dyz -0.004817 0.002088 -0.047587 0.004689 0.004641 -0.004190 0Fe 3dx2y2 -0.000208 -0.001058 0.056000 -0.002953 0.002745 0.010724 0Fe 3dxy 0.000010 0.000134 0.004536 0.058153 -0.001218 -0.226461 0Fe 4pz 2.826425 -1.665607 0.060092 -0.023648 -1.089533 0.001207 0Fe 4px -0.059698 0.034253 -0.035684 -0.475497 0.028126 0.009267 0Fe 4py 0.037369 -0.027416 -0.473531 0.033936 -0.027066 0.000192 0Fe 4dz2 -1.274104 0.360931 -0.004965 0.011763 -0.395152 -0.014213 0Fe 4dxz 0.047636 -0.013167 0.019962 0.448775 0.008082 -0.398716 0Fe 4dyz -0.031632 0.016659 0.429870 -0.041927 0.012502 0.024633 0Fe 4dx2y2 -0.006845 -0.002022 -0.496989 0.023330 -0.013833 -0.001496 0Fe 4dxy 0.001273 -0.001018 -0.041015 -0.485890 0.005846 0.205756 0Fe 1f0 -0.005732 -0.005899 0.000019 0.000092 0.000180 -0.000073 0Fe 1f+1 0.000312 0.000307 0.000277 0.001545 -0.000032 -0.001300 0Fe 1f-1 -0.000193 -0.000126 0.001715 0.000056 0.000108 -0.000148 0Fe 1f+2 -0.000014 0.000115 0.005179 -0.000403 0.000031 0.000363 0Fe 1f-2 0.000060 -0.000205 0.000288 0.005328 0.000109 -0.006909 0Fe 1f+3 -0.000015 0.000052 0.000135 0.000072 -0.000036 -0.000074 0Fe 1f-3 -0.002277 0.008348 0.000017 0.000050 -0.006951 -0.000164 1N 1s -0.040244 -0.010740 0.000521 -0.000218 -0.015154 0.000055 1N 2s -0.089090 -0.021622 0.001054 -0.000455 -0.031117 0.000121 1N 3s 0.061534 -0.037612 0.001665 -0.000237 -0.026545 -0.000084 1N 4s 0.699633 0.796690 -0.032978 0.009977 0.766063 -0.001529 1N 5s 2.932979 -1.551710 0.026644 0.000186 -0.194756 0.000788 1N 1pz -0.069618 -0.015758 0.002840 -0.003325 -0.064340 0.001702 1N 1px 0.001823 0.000212 -0.007612 -0.105444 0.002747 0.065393 1N 1py -0.001399 -0.000865 -0.106381 0.007629 -0.004344 -0.003335 1N 2pz -0.017143 -0.072833 0.008708 -0.008837 -0.141691 0.003462 1N 2px 0.000923 0.001341 -0.021945 -0.306831 0.007004 0.142009 1N 2py -0.000772 -0.004433 -0.309449 0.022269 -0.012490 -0.007076 1N 3pz 1.251914 -2.258384 0.071512 -0.001507 -1.664656 -0.008388 1N 3px -0.025472 0.049314 0.062030 0.907396 0.024610 -0.431519 1N 3py 0.010855 -0.011582 0.909747 -0.065947 0.015250 0.021441 1N 1dz2 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-0.000010 -0.000016 0.000054 -0.000014 0.000001 1N 1f-3 -0.000586 -0.000280 -0.000038 -0.000027 -0.000814 0.000055 2O 1s 0.022543 0.011345 -0.000544 0.000209 0.015171 -0.000031 2O 2s 0.052656 0.027557 -0.001309 0.000502 0.036257 -0.000072 2O 3s -0.050444 -0.053299 0.002155 -0.000837 -0.056862 0.000100 2O 4s -0.419404 0.033078 0.001045 -0.000645 -0.059766 0.000250 2O 5s 0.298135 -1.599329 0.065555 -0.019795 -1.392149 0.000892 2O 1pz -0.131706 0.045046 -0.000765 -0.000924 0.007432 0.000444 2O 1px 0.002963 -0.000931 -0.002818 -0.040872 0.000457 0.013231 2O 1py -0.001642 0.000070 -0.041238 0.003037 -0.001548 -0.000718 2O 2pz -0.159230 0.071688 -0.000796 -0.000952 0.030638 0.000586 2O 2px 0.003814 -0.001568 -0.003885 -0.056261 0.000119 0.024338 2O 2py -0.002326 0.000717 -0.057072 0.004227 -0.001750 -0.001389 2O 3pz -0.379109 -0.815258 0.037705 -0.013369 -0.876468 0.000860 2O 3px 0.007487 0.018583 -0.004968 -0.057662 0.020486 -0.005309 2O 3py -0.002561 -0.012560 -0.056934 0.003869 -0.012390 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0.005813 -0.011385 -0.001351 -0.005216 5Cl 2s -0.004191 -0.003468 0.003249 -0.006341 0.000123 -0.003558 5Cl 3s 0.014097 0.014785 -0.037821 0.074100 0.009498 0.033506 5Cl 4s 0.040552 -0.000223 0.117609 -0.230829 -0.050343 -0.100469 5Cl 5s -0.410790 -0.108866 -0.010510 0.014204 0.065523 0.203632 5Cl 1pz -0.002806 0.056090 0.012414 -0.028766 0.039368 0.050205 5Cl 1px 0.024458 0.044800 0.054210 -0.008622 -0.060834 0.055423 5Cl 1py -0.014382 -0.024561 0.060818 0.049914 0.036798 0.008133 5Cl 2pz 0.001413 0.010090 0.002801 -0.006364 0.007367 0.010387 5Cl 2px 0.007334 0.008990 0.010734 -0.002546 -0.013205 0.008556 5Cl 2py -0.004282 -0.004914 0.011006 0.009750 0.007784 0.001765 5Cl 3pz -0.007485 -0.014543 -0.005583 0.012399 -0.012210 -0.019096 5Cl 3px -0.018488 -0.014873 -0.018402 0.005666 0.025665 -0.008736 5Cl 3py 0.010827 0.008149 -0.017198 -0.016605 -0.014859 -0.003974 5Cl 4pz 0.040315 -0.398038 -0.083552 0.194700 -0.269076 -0.346767 5Cl 4px -0.140921 -0.314091 -0.374173 0.063251 0.405440 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0.003406 -0.008391 1N 2pz -0.002018 0.002592 -0.007035 -0.000248 0.918192 0.000168 1N 2px 0.008303 0.097352 0.011940 0.001725 -0.018727 0.237689 1N 2py 0.145613 -0.012016 0.100052 -0.000025 0.014574 -0.049916 1N 3pz -0.007136 -0.000125 -0.016842 -0.002397 -1.929190 0.012889 1N 3px -0.025229 -0.398104 -0.048082 -0.004644 0.038521 -0.383239 1N 3py -0.439452 0.049050 -0.407842 0.000135 -0.028909 0.081119 1N 1dz2 0.000086 0.000124 0.000196 0.000038 -0.016377 -0.000021 1N 1dxz -0.000026 0.005421 0.000642 0.000010 0.000667 0.002097 1N 1dyz -0.000219 -0.000661 0.005414 -0.000010 -0.000302 -0.000433 1N 1dx2y2 -0.001835 -0.000058 -0.000421 -0.000005 -0.000002 -0.000139 1N 1dxy -0.000088 -0.000236 -0.000144 -0.000017 0.000013 0.000581 1N 2dz2 0.000288 -0.001552 0.001792 -0.000033 -0.203637 -0.001585 1N 2dxz -0.001097 -0.048706 -0.006078 -0.000351 0.007503 -0.046444 1N 2dyz -0.032824 0.005918 -0.049146 0.000078 -0.004986 0.009011 1N 2dx2y2 0.043799 0.001363 -0.003466 0.000091 -0.000545 0.009237 1N 2dxy 0.002747 -0.005425 0.000507 0.000018 -0.000140 -0.040581 1N 1f0 -0.000083 0.000026 -0.000258 -0.000008 0.036372 0.000302 1N 1f+1 0.000176 0.000523 0.000065 0.000037 -0.001941 0.007482 1N 1f-1 0.001687 -0.000071 0.000532 0.000002 0.001154 -0.001582 1N 1f+2 0.002260 0.000003 -0.000311 -0.000013 -0.000001 -0.000021 1N 1f-2 0.000044 -0.000300 -0.000064 -0.000005 -0.000027 -0.000785 1N 1f+3 0.000060 -0.000024 -0.000012 0.000601 0.000006 -0.000038 1N 1f-3 0.000001 -0.000007 0.000011 -0.000004 -0.000718 -0.000024 2O 1s 0.000014 -0.000048 0.000240 0.000015 -0.009857 0.000082 2O 2s 0.000039 -0.000115 0.000551 0.000034 -0.020373 0.000188 2O 3s -0.000155 0.000250 -0.000276 -0.000030 -0.061567 0.000113 2O 4s 0.000961 -0.000466 -0.003564 -0.000054 0.465695 -0.003204 2O 5s -0.008632 0.006517 -0.020289 -0.001779 -0.372473 0.012084 2O 1pz 0.000004 0.000925 0.000262 0.000124 0.034359 0.003705 2O 1px 0.000865 0.053504 0.006446 0.000600 0.000617 0.227302 2O 1py 0.013816 -0.006476 0.054082 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0.008907 -0.008216 5Cl 2dz2 0.050191 0.190810 -0.081051 0.000286 -0.176783 0.040610 5Cl 2dxz -0.028550 0.199927 -0.059899 -0.022841 0.025738 0.032018 5Cl 2dyz -0.009252 -0.096914 0.083178 -0.039704 -0.016138 -0.039719 5Cl 2dx2y2 0.212463 -0.069445 -0.059397 -0.273368 -0.012397 0.056376 5Cl 2dxy 0.109035 0.046165 -0.068424 -0.152773 0.023084 -0.053101 5Cl 1f0 0.000249 0.003010 -0.001290 -0.000050 0.000901 0.001960 5Cl 1f+1 -0.000212 -0.003317 0.000801 -0.000937 0.002870 0.001456 5Cl 1f-1 0.001579 0.001451 -0.001614 -0.001463 -0.001729 -0.001230 5Cl 1f+2 -0.002213 -0.001850 0.000997 0.002183 -0.000083 -0.000471 5Cl 1f-2 0.000596 0.003871 -0.001531 0.001096 0.000335 0.002455 5Cl 1f+3 0.005500 -0.001801 -0.004249 -0.005462 0.000031 -0.000552 5Cl 1f-3 -0.002170 -0.001024 0.000537 0.000259 -0.000698 -0.002921 72 73 74 75 76 77 0.39124 0.39944 0.40130 0.40182 0.40188 0.40542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000103 0.000025 0.006525 -0.000099 -0.001356 0.000063 0Fe 2s 0.000244 -0.000069 -0.018826 0.000296 0.003935 -0.000178 0Fe 3s -0.000969 0.000221 0.055723 -0.000823 -0.011542 0.000542 0Fe 4s -0.000289 0.000225 0.066207 -0.001088 -0.013974 0.000488 0Fe 5s -0.008853 -0.009752 -2.494252 0.037331 0.525629 -0.023282 0Fe 6s 0.004722 -0.001362 -0.239052 0.003182 0.047276 -0.000698 0Fe 1pz -0.000469 0.000162 0.045797 -0.001461 -0.009014 0.000458 0Fe 1px 0.006089 0.000052 0.000404 -0.039362 0.009987 -0.003140 0Fe 1py 0.029098 -0.000040 -0.007847 -0.010052 -0.039064 0.004763 0Fe 2pz 0.001398 -0.000503 -0.142349 0.004656 0.027925 -0.001436 0Fe 2px -0.018664 -0.000093 -0.001483 0.128555 -0.032586 0.009521 0Fe 2py -0.089171 0.000127 0.025678 0.032787 0.127460 -0.013937 0Fe 3pz 0.000213 0.000193 0.055525 -0.002737 -0.010176 0.000804 0Fe 3px 0.002944 -0.000661 0.002405 -0.099173 0.024896 -0.000462 0Fe 3py 0.013865 -0.000056 -0.020108 -0.024904 -0.097270 -0.004400 0Fe 1dz2 -0.000246 0.000376 0.088990 0.000591 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1N 2s -0.000621 -0.000193 -0.052319 0.000828 0.011257 -0.000758 1N 3s -0.001992 0.000897 0.248968 -0.004089 -0.052343 0.003083 1N 4s 0.022832 -0.003337 -0.919865 0.015078 0.189393 -0.008214 1N 5s -0.006563 0.008223 1.880101 -0.025498 -0.386803 0.012173 1N 1pz -0.002255 -0.001138 -0.305913 0.005097 0.065186 -0.003664 1N 1px 0.008446 0.000538 0.006274 0.014782 -0.005137 0.003462 1N 1py 0.039587 -0.000057 -0.000206 0.003893 0.015720 -0.007131 1N 2pz -0.012245 -0.001878 -0.449708 0.005849 0.096725 -0.005815 1N 2px 0.049907 0.003034 0.010199 -0.022667 0.003649 -0.003478 1N 2py 0.236300 -0.000275 -0.009836 -0.006104 -0.021545 0.005100 1N 3pz 0.015198 0.011777 2.972512 -0.040811 -0.629385 0.030167 1N 3px -0.079646 -0.005144 -0.071251 0.191562 -0.034088 0.031250 1N 3py -0.380483 0.000011 0.078495 0.049068 0.180439 -0.055851 1N 1dz2 0.000353 -0.000136 -0.037348 0.000709 0.007759 -0.000422 1N 1dxz 0.000436 0.000072 0.001283 0.003455 -0.001155 -0.000518 1N 1dyz 0.002142 -0.000002 -0.000040 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0.005695 0Fe 3dz2 -0.000821 0.000009 0.003416 -0.000731 0.004564 0.001450 0Fe 3dxz -0.044346 0.001242 0.075735 -0.001085 -0.003213 0.023109 0Fe 3dyz -0.020653 0.000468 -0.009563 -0.074265 0.022760 0.002180 0Fe 3dx2y2 -0.002528 -0.001254 0.011213 0.204019 -0.023201 -0.002780 0Fe 3dxy -0.008897 -0.002753 -0.203426 0.014394 0.003158 -0.023764 0Fe 4pz 0.004532 -0.000528 -0.008196 0.009045 -0.036316 -0.005423 0Fe 4px 0.058743 -0.005328 -0.445588 0.029955 0.013287 -0.102589 0Fe 4py 0.030749 -0.002754 0.031495 0.446888 -0.100199 -0.011407 0Fe 4dz2 0.000803 0.000175 -0.010457 -0.007055 0.011381 0.000120 0Fe 4dxz 0.069909 -0.005249 -0.218531 -0.005214 -0.003712 -0.016989 0Fe 4dyz 0.035052 -0.000423 0.035069 0.195793 -0.028640 -0.007745 0Fe 4dx2y2 -0.010899 0.005840 -0.060145 -1.019324 -0.265575 -0.038023 0Fe 4dxy -0.017085 0.010978 1.018768 -0.067973 0.031527 -0.267471 0Fe 1f0 -0.000090 -0.000002 -0.000205 -0.000095 0.000105 -0.000287 0Fe 1f+1 -0.003209 -0.000064 -0.003605 0.000384 0.000900 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0.005007 0.061862 0.258022 0.031433 1N 3pz 0.008377 -0.000433 0.009071 0.017576 -0.023774 -0.022191 1N 3px -0.065984 0.001033 0.432532 -0.025670 0.116459 -0.937833 1N 3py -0.025343 0.002257 -0.033009 -0.436927 -0.946231 -0.115451 1N 1dz2 -0.000092 -0.000005 -0.000047 -0.000022 0.000247 -0.000247 1N 1dxz 0.001253 -0.000023 -0.000423 0.000033 0.000937 -0.007550 1N 1dyz 0.000642 -0.000011 0.000023 0.000441 -0.007531 -0.000893 1N 1dx2y2 0.000212 0.000006 -0.000042 -0.000693 0.001163 0.000317 1N 1dxy 0.000542 -0.000003 0.000606 -0.000048 0.000015 0.001118 1N 2dz2 -0.000703 -0.000192 -0.002957 0.001144 -0.002405 0.000823 1N 2dxz 0.001735 -0.000679 -0.062121 0.002071 -0.002654 0.011721 1N 2dyz -0.000588 -0.000352 0.006336 0.059885 0.010858 0.000098 1N 2dx2y2 -0.008189 0.000514 -0.004883 -0.096279 -0.061349 -0.008584 1N 2dxy -0.017586 0.001106 0.095041 -0.007227 0.007366 -0.062268 1N 1f0 -0.000019 0.000018 0.000072 -0.000140 0.000094 -0.000087 1N 1f+1 -0.000700 0.000011 0.000027 -0.000032 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0.000152 4Cl 1f-2 0.001482 -0.001086 -0.002029 0.001973 0.001152 -0.001467 4Cl 1f+3 0.000118 -0.001147 0.005968 0.008892 -0.002701 0.001226 4Cl 1f-3 -0.001260 -0.000054 -0.003920 0.002577 -0.001033 -0.002641 5Cl 1s 0.000667 0.000092 0.004891 0.002420 -0.008492 0.011555 5Cl 2s 0.000233 0.000070 0.005177 0.002546 -0.005192 0.007070 5Cl 3s -0.004491 -0.000594 -0.030524 -0.015112 0.056150 -0.076397 5Cl 4s 0.018732 0.001314 0.029766 0.015185 -0.190680 0.259260 5Cl 5s -0.040266 0.003553 0.481965 0.235405 0.201746 -0.273967 5Cl 1pz -0.021439 -0.000104 0.000477 0.000366 0.019448 -0.026239 5Cl 1px -0.003931 -0.035070 0.046891 0.031825 -0.006554 0.041797 5Cl 1py -0.010943 -0.061528 -0.034774 -0.001668 0.040731 0.003759 5Cl 2pz -0.005317 -0.000018 0.000221 0.000044 0.002304 -0.003172 5Cl 2px -0.001079 -0.008493 0.011809 0.007553 -0.004970 0.012712 5Cl 2py -0.003114 -0.015005 -0.008132 -0.001143 0.009758 -0.002044 5Cl 3pz 0.012825 0.000071 -0.000381 0.000147 -0.001711 0.002510 5Cl 3px 0.002707 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0.015500 0.006261 -0.000705 0.001966 -0.032620 0.002906 2O 2dxz -0.000656 -0.000258 0.001847 0.035399 0.001326 0.001173 2O 2dyz 0.000298 -0.000041 0.034727 -0.002541 -0.000754 -0.009357 2O 2dx2y2 -0.000001 0.000148 -0.017786 0.000132 0.000134 -0.044852 2O 2dxy 0.000051 -0.000005 -0.001787 -0.016883 0.000011 0.012151 2O 1f0 -0.001431 0.002760 0.000063 -0.000065 -0.005409 0.000283 2O 1f+1 0.000076 -0.000150 -0.000151 -0.002226 0.000291 -0.000152 2O 1f-1 -0.000063 0.000078 -0.002226 0.000125 -0.000153 0.000289 2O 1f+2 -0.000003 0.000004 -0.000273 0.000089 -0.000001 -0.001441 2O 1f-2 0.000002 -0.000003 0.000056 -0.000374 0.000006 0.000369 2O 1f+3 0.000001 0.000001 -0.000007 -0.000001 0.000001 -0.000033 2O 1f-3 0.000065 0.000015 0.000002 -0.000010 -0.000065 0.000028 3Cl 1s 0.010138 0.016289 0.012046 -0.000689 0.010026 0.010065 3Cl 2s 0.006842 0.009485 0.008177 -0.000465 0.006567 0.005871 3Cl 3s -0.066503 -0.108292 -0.079512 0.004551 -0.066466 -0.067735 3Cl 4s 0.192324 0.377767 0.248421 -0.014345 0.217519 0.251353 3Cl 5s 0.077226 -0.466576 -0.222064 0.014468 -0.190474 -0.177534 3Cl 1pz -0.026839 -0.007705 0.023975 -0.001258 0.022974 0.026165 3Cl 1px 0.000554 0.000151 -0.000056 0.007471 -0.000436 -0.007722 3Cl 1py 0.013387 -0.018855 0.016717 -0.000975 0.006564 0.005268 3Cl 2pz -0.005126 0.001082 0.006886 -0.000461 0.000837 0.001522 3Cl 2px 0.000122 -0.000022 -0.000302 -0.002834 0.000007 -0.000402 3Cl 2py 0.003574 -0.002849 0.008349 -0.000483 0.006296 0.004801 3Cl 3pz 0.010816 -0.008113 -0.020686 0.001553 0.006482 0.005242 3Cl 3px -0.000292 0.000155 0.001349 0.016154 -0.000210 -0.001457 3Cl 3py -0.009442 0.002668 -0.029268 0.001686 -0.025414 -0.019262 3Cl 4pz 0.204034 0.095313 -0.142837 0.005706 -0.236922 -0.293200 3Cl 4px -0.004022 -0.001775 -0.004456 -0.127012 0.004731 0.081715 3Cl 4py -0.090114 0.183480 -0.062916 0.003751 0.024844 0.008568 3Cl 5pz -0.535329 -0.113350 0.046345 0.005572 0.507147 1.205237 3Cl 5px 0.009943 0.001744 0.022064 0.393583 -0.009965 -0.291373 3Cl 5py -0.014198 -0.440036 -0.055413 0.002009 -0.199322 -0.148492 3Cl 1dz2 -0.120743 0.027091 -0.079603 0.000944 -0.078590 -0.100032 3Cl 1dxz 0.005583 -0.003391 -0.003201 -0.097149 0.000524 -0.016000 3Cl 1dyz 0.082308 0.082179 0.053124 -0.005108 -0.126396 -0.120796 3Cl 1dx2y2 0.030561 -0.130365 -0.027522 0.003204 -0.108210 0.024850 3Cl 1dxy -0.001671 -0.001085 -0.007279 -0.105334 0.002990 0.039888 3Cl 2dz2 -0.320738 0.016913 -0.145489 -0.000788 -0.193077 -0.281873 3Cl 2dxz 0.014437 -0.007504 -0.010006 -0.240619 0.001386 -0.029271 3Cl 2dyz 0.216578 0.194634 0.190786 -0.016727 -0.277678 -0.342406 3Cl 2dx2y2 0.063724 -0.360934 -0.081942 0.008646 -0.262356 0.041386 3Cl 2dxy -0.004295 -0.002280 -0.020705 -0.284023 0.006581 0.096316 3Cl 1f0 0.000383 0.003559 -0.010507 0.000678 0.004012 -0.000954 3Cl 1f+1 0.000055 -0.000213 0.000579 0.000899 0.000028 -0.000797 3Cl 1f-1 -0.010103 0.009915 -0.004810 -0.000069 -0.008943 0.009999 3Cl 1f+2 0.002676 -0.002126 -0.000733 0.000060 0.006987 -0.006412 3Cl 1f-2 0.000418 -0.000330 -0.000405 -0.009866 0.000076 -0.004604 3Cl 1f+3 0.000025 -0.000026 -0.000253 -0.003728 0.000243 -0.001944 3Cl 1f-3 -0.002886 0.000811 -0.000177 -0.000206 0.008565 -0.005780 4Cl 1s 0.010374 0.016726 -0.006418 -0.009901 0.010039 -0.002838 4Cl 2s 0.007012 0.009752 -0.004391 -0.006757 0.006592 -0.001663 4Cl 3s -0.068049 -0.111192 0.042337 0.065334 -0.066542 0.019082 4Cl 4s 0.197099 0.387524 -0.131288 -0.203400 0.217330 -0.070146 4Cl 5s 0.072888 -0.476139 0.114046 0.178956 -0.187227 0.047087 4Cl 1pz -0.027399 -0.008245 -0.013558 -0.020321 0.023136 -0.007933 4Cl 1px -0.011635 0.015964 0.005269 0.014576 -0.006116 -0.012454 4Cl 1py -0.007539 0.008257 0.009830 0.003093 -0.003173 0.024772 4Cl 2pz -0.005294 0.000938 -0.003830 -0.005827 0.000701 -0.000409 4Cl 2px -0.003075 0.002309 0.005245 0.005302 -0.005633 0.000391 4Cl 2py -0.001912 0.001169 0.000165 0.004701 -0.003175 0.002168 4Cl 3pz 0.011230 -0.007778 0.011388 0.017477 0.006895 -0.001681 4Cl 3px 0.008196 -0.001712 -0.020801 -0.016894 0.022532 -0.006873 4Cl 3py 0.005035 -0.000590 0.003846 -0.019570 0.012984 0.000905 4Cl 4pz 0.208253 0.099554 0.082141 0.121401 -0.239017 0.087861 4Cl 4px 0.077828 -0.157753 0.019244 -0.083304 -0.018827 0.145494 4Cl 4py 0.051040 -0.083747 -0.108124 0.036313 -0.014597 -0.249968 4Cl 5pz -0.546444 -0.123519 -0.033536 -0.044814 0.514201 -0.352202 4Cl 5px 0.015655 0.380893 -0.183502 0.070087 0.170547 -0.543671 4Cl 5py -0.004649 0.208135 0.267213 -0.211836 0.104464 0.863370 4Cl 1dz2 -0.120084 0.027303 0.046820 0.064872 -0.079562 0.025015 4Cl 1dxz -0.070727 -0.075871 0.064071 0.010490 0.110406 -0.068240 4Cl 1dyz -0.046073 -0.037983 -0.056969 0.070417 0.062433 0.048814 4Cl 1dx2y2 -0.013074 0.067933 -0.081853 0.038061 0.052760 -0.120266 4Cl 1dxy -0.026840 0.111129 0.033672 -0.048920 0.094467 0.076817 4Cl 2dz2 -0.318166 0.018369 0.086844 0.117340 -0.195495 0.071607 4Cl 2dxz -0.186690 -0.179878 0.186733 0.069334 0.243383 -0.159924 4Cl 2dyz -0.121205 -0.090883 -0.125679 0.197342 0.137396 0.083702 4Cl 2dx2y2 -0.026630 0.187704 -0.223852 0.098365 0.128834 -0.290565 4Cl 2dxy -0.056331 0.309338 0.086870 -0.137032 0.228905 0.179762 4Cl 1f0 0.000360 0.003342 0.005808 0.008849 0.003827 0.000489 4Cl 1f+1 0.008929 -0.008741 -0.003105 -0.003292 0.007732 0.001674 4Cl 1f-1 0.004928 -0.004712 -0.000659 -0.001915 0.004436 0.003867 4Cl 1f+2 -0.001544 0.001537 -0.007287 0.004308 -0.003520 0.013398 4Cl 1f-2 -0.002111 0.001648 0.003828 -0.003472 -0.005830 -0.010431 4Cl 1f+3 -0.000152 0.000100 -0.003088 0.002164 -0.000197 0.006878 4Cl 1f-3 -0.003026 0.000994 0.000421 0.000051 0.008526 0.001388 5Cl 1s 0.010352 0.016685 -0.005156 0.010667 0.010062 -0.007459 5Cl 2s 0.007006 0.009728 -0.003520 0.007283 0.006606 -0.004377 5Cl 3s -0.067896 -0.110917 0.034018 -0.070389 -0.066689 0.050167 5Cl 4s 0.196468 0.386645 -0.105716 0.219137 0.217679 -0.184854 5Cl 5s 0.074435 -0.475404 0.093789 -0.192585 -0.186070 0.126024 5Cl 1pz -0.026878 -0.008855 -0.011036 0.022230 0.023493 -0.019448 5Cl 1px 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-0.068809 0.022837 -0.101902 0.096367 5Cl 1dyz -0.044946 -0.042849 -0.066194 -0.065163 0.058971 0.003763 5Cl 1dx2y2 -0.015825 0.064114 -0.083300 -0.028846 0.056500 -0.086027 5Cl 1dxy 0.028926 -0.109681 -0.035985 -0.041667 -0.097379 -0.067226 5Cl 2dz2 -0.302392 0.031551 0.058201 -0.120243 -0.213698 0.217720 5Cl 2dxz 0.207865 0.184994 -0.191979 0.099428 -0.222766 0.249024 5Cl 2dyz -0.118565 -0.104106 -0.151544 -0.186670 0.129037 -0.028517 5Cl 2dx2y2 -0.034287 0.178038 -0.226738 -0.075405 0.136701 -0.212822 5Cl 2dxy 0.062020 -0.306019 -0.095045 -0.117528 -0.235517 -0.147469 5Cl 1f0 -0.000497 0.004225 0.004936 -0.009860 0.002971 0.000407 5Cl 1f+1 -0.008993 0.008419 0.001685 -0.002908 -0.008235 -0.005327 5Cl 1f-1 0.005091 -0.004858 -0.000696 0.001821 0.004801 0.006070 5Cl 1f+2 -0.000940 0.000958 -0.008071 -0.003240 -0.002948 0.008793 5Cl 1f-2 0.001896 -0.001406 -0.004117 -0.003122 0.005032 0.010050 5Cl 1f+3 0.000071 -0.000035 0.002939 0.001622 0.000084 -0.004615 5Cl 1f-3 -0.002905 0.000885 0.000152 -0.000272 0.008766 0.004812 90 91 92 93 94 95 0.68389 0.71729 0.82952 0.82969 0.86262 0.86314 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000062 0.014379 0.000026 -0.000041 0.000120 -0.000068 0Fe 2s 0.000199 -0.050521 -0.000176 0.000284 -0.000491 0.000281 0Fe 3s -0.000503 0.109220 0.000049 -0.000074 0.000800 -0.000448 0Fe 4s -0.001113 0.331917 0.001641 -0.002897 0.003624 -0.001960 0Fe 5s 0.017282 -6.524202 -0.033574 0.052574 -0.099261 0.049752 0Fe 6s -0.001606 -0.217752 -0.000033 -0.000104 0.005238 -0.005007 0Fe 1pz 0.000022 0.022756 -0.000178 -0.000194 0.000126 0.000199 0Fe 1px 0.005927 -0.000447 -0.010747 -0.005483 0.017650 -0.001350 0Fe 1py 0.001597 0.000221 -0.005603 0.010909 -0.001395 -0.017763 0Fe 2pz -0.000018 -0.073436 0.000564 0.000604 -0.000441 -0.000638 0Fe 2px -0.015479 0.001439 0.034185 0.017447 -0.058165 0.004446 0Fe 2py -0.004216 -0.000667 0.017852 -0.034768 0.004601 0.058569 0Fe 3pz -0.000620 0.021605 0.000007 0.000575 0.000368 -0.000101 0Fe 3px -0.036062 -0.000409 0.005619 0.002762 0.016995 -0.001288 0Fe 3py -0.009182 -0.000365 0.002590 -0.004953 -0.001379 -0.017308 0Fe 1dz2 0.000300 -0.157359 -0.006107 -0.009461 -0.004528 -0.002415 0Fe 1dxz -0.005656 0.005389 -0.242591 -0.125064 -0.129164 0.016679 0Fe 1dyz -0.004154 -0.002550 -0.122863 0.242780 0.005015 0.137936 0Fe 1dx2y2 -0.022518 -0.001307 0.028415 -0.041100 0.022609 0.270388 0Fe 1dxy -0.086579 -0.000210 0.039523 0.013958 -0.274123 0.017160 0Fe 2dz2 -0.001228 -0.105817 -0.004754 -0.008231 -0.003777 -0.002325 0Fe 2dxz -0.051165 0.003576 -0.200175 -0.102477 -0.119229 0.015167 0Fe 2dyz -0.015683 -0.002007 -0.101941 0.200028 0.004718 0.127178 0Fe 2dx2y2 -0.018444 -0.001302 0.010243 -0.008240 0.020572 0.244790 0Fe 2dxy -0.075319 -0.000243 0.006746 -0.001873 -0.248437 0.015580 0Fe 3dz2 0.008706 -0.074532 0.015102 0.033667 0.011994 0.010378 0Fe 3dxz 0.287433 0.003580 0.713679 0.363748 0.481504 -0.061041 0Fe 3dyz 0.083262 -0.000489 0.364892 -0.713197 -0.019285 -0.513677 0Fe 3dx2y2 0.066584 0.004348 -0.007459 -0.027018 -0.082709 -0.983988 0Fe 3dxy 0.280320 0.001090 0.032919 0.036265 0.998155 -0.062726 0Fe 4pz 0.003510 4.808557 0.013657 -0.050338 0.061084 -0.019586 0Fe 4px 0.832174 -0.100892 -0.507642 -0.257445 0.411856 -0.030593 0Fe 4py 0.213859 0.066206 -0.261056 0.508445 -0.031987 -0.413698 0Fe 4dz2 -0.073692 -1.020377 -0.032181 -0.036059 0.001697 0.008254 0Fe 4dxz -2.450409 0.034452 -1.100372 -0.567435 0.214995 0.003249 0Fe 4dyz -0.664751 -0.046508 -0.554737 1.091665 -0.032036 -0.187585 0Fe 4dx2y2 -0.253994 -0.012981 0.128339 -0.187746 0.060058 0.862109 0Fe 4dxy -1.188787 0.000242 0.180780 0.064501 -0.857363 0.065822 0Fe 1f0 0.000192 0.006526 -0.000183 -0.000315 -0.000107 -0.000065 0Fe 1f+1 0.004572 -0.000353 -0.005494 -0.002744 -0.002746 0.000343 0Fe 1f-1 0.001264 0.000227 -0.002883 0.005534 0.000112 0.002861 0Fe 1f+2 0.000243 0.000116 -0.000463 0.001353 0.000323 0.003083 0Fe 1f-2 0.001520 -0.000198 -0.001448 -0.000974 -0.003281 0.000160 0Fe 1f+3 0.000024 0.000040 -0.000029 0.000017 -0.000007 0.000077 0Fe 1f-3 0.000004 0.006819 -0.000012 -0.000079 -0.000005 -0.000126 1N 1s -0.000049 0.029005 0.000103 -0.000221 0.000229 -0.000082 1N 2s -0.000096 0.061279 0.000257 -0.000575 0.000489 -0.000163 1N 3s 0.000188 -0.140050 -0.000421 0.002392 0.001030 -0.001263 1N 4s 0.001578 -0.796924 -0.006501 0.004274 -0.024601 0.014083 1N 5s -0.025717 8.569500 0.007838 -0.040543 -0.018736 0.019061 1N 1pz 0.000496 0.221488 0.002172 0.002821 -0.000377 -0.000459 1N 1px 0.062756 -0.004974 0.149192 0.076237 -0.018417 0.001133 1N 1py 0.015805 0.003287 0.076126 -0.148751 0.001467 0.018662 1N 2pz 0.009086 -0.957764 0.004062 0.005569 0.003175 -0.004453 1N 2px 0.363941 0.021102 0.184553 0.094312 -0.039050 0.002919 1N 2py 0.093594 -0.007087 0.094145 -0.183672 0.003026 0.038293 1N 3pz -0.049342 4.994583 0.027703 -0.065896 0.139121 -0.062258 1N 3px -2.265438 -0.105125 -0.742150 -0.377967 0.425823 -0.031505 1N 3py -0.582500 0.031823 -0.376208 0.733228 -0.031540 -0.429363 1N 1dz2 -0.000023 0.004401 -0.000633 -0.000681 -0.000517 -0.000093 1N 1dxz -0.000652 -0.000254 -0.020312 -0.010419 -0.008787 0.000719 1N 1dyz -0.000242 0.000120 -0.010362 0.020346 0.000683 0.008961 1N 1dx2y2 -0.000484 -0.000020 0.001316 -0.001529 0.000156 -0.000370 1N 1dxy -0.001913 -0.000006 0.001469 0.000209 -0.000099 -0.000198 1N 2dz2 0.001030 0.489313 -0.004617 -0.009364 -0.006428 0.000854 1N 2dxz 0.069720 -0.019565 -0.166643 -0.085276 -0.105260 0.002693 1N 2dyz 0.015128 0.011052 -0.084913 0.167062 0.013796 0.098226 1N 2dx2y2 -0.030820 -0.000808 0.005401 -0.003855 -0.019259 -0.287458 1N 2dxy -0.108145 -0.000072 0.005846 -0.001371 0.287461 -0.023004 1N 1f0 0.000464 -0.059974 0.000282 0.000487 0.000387 -0.000227 1N 1f+1 0.007305 0.003313 0.005823 0.003029 0.002347 -0.000313 1N 1f-1 0.002017 -0.001673 0.002898 -0.005778 -0.000101 -0.002504 1N 1f+2 0.000332 0.000007 -0.000952 0.001389 -0.000303 -0.003096 1N 1f-2 0.002412 0.000060 -0.001346 -0.000450 0.003024 -0.000150 1N 1f+3 -0.000026 0.000022 -0.000027 0.000034 0.000054 -0.000118 1N 1f-3 0.000090 0.000058 -0.000022 -0.000041 0.000050 0.000083 2O 1s 0.000101 -0.030634 0.000119 0.000016 0.000524 -0.000285 2O 2s 0.000237 -0.075842 0.000240 0.000088 0.001071 -0.000587 2O 3s -0.000383 0.213847 0.000445 -0.001269 0.001597 -0.000583 2O 4s -0.001998 0.101852 -0.008222 0.006954 -0.033731 0.016775 2O 5s 0.009808 -0.517567 0.041247 -0.029649 0.164124 -0.091168 2O 1pz 0.000426 0.220215 -0.000470 -0.002024 0.000592 -0.000818 2O 1px 0.051820 -0.005037 -0.042935 -0.021923 -0.020419 0.001795 2O 1py 0.013525 0.003214 -0.022003 0.043145 0.001530 0.020447 2O 2pz 0.001438 -0.294732 0.000040 -0.000883 0.005122 -0.004629 2O 2px 0.034397 0.006883 -0.064847 -0.033212 -0.009803 0.001207 2O 2py 0.009355 -0.003350 -0.033140 0.065042 0.000609 0.009497 2O 3pz 0.014009 -1.247645 0.011287 -0.000522 0.037457 -0.026321 2O 3px 0.456252 0.024618 0.103782 0.053287 -0.208442 0.016902 2O 3py 0.115994 -0.008059 0.053087 -0.102580 0.017027 0.208676 2O 1dz2 -0.000144 0.011348 0.000099 0.000247 -0.000123 0.000211 2O 1dxz -0.003299 -0.000407 0.005364 0.002749 0.003327 -0.000339 2O 1dyz -0.000842 0.000185 0.002733 -0.005382 -0.000216 -0.003390 2O 1dx2y2 0.000159 0.000007 -0.000291 0.000249 -0.000218 -0.001901 2O 1dxy 0.000272 -0.000003 -0.000232 0.000033 0.002011 -0.000071 2O 2dz2 0.000379 -0.271815 0.001973 0.003421 0.003025 -0.000202 2O 2dxz -0.009630 0.010900 0.061685 0.031191 0.049326 -0.005024 2O 2dyz -0.003550 -0.005984 0.031833 -0.061794 -0.002998 -0.051267 2O 2dx2y2 -0.011467 -0.000583 0.002887 -0.009325 -0.004374 -0.042744 2O 2dxy -0.044502 0.000157 0.009725 0.006813 0.044685 -0.002064 2O 1f0 0.000084 -0.030372 0.000068 0.000150 0.000016 -0.000163 2O 1f+1 0.000336 0.001670 0.001123 0.000547 -0.001735 0.000125 2O 1f-1 0.000024 -0.000878 0.000599 -0.001112 0.000163 0.001683 2O 1f+2 -0.000387 -0.000038 0.000130 -0.000355 -0.000011 -0.000951 2O 1f-2 -0.001423 0.000031 0.000363 0.000240 0.000875 -0.000123 2O 1f+3 -0.000030 0.000006 0.000011 -0.000006 0.000013 -0.000027 2O 1f-3 -0.000034 -0.000018 0.000007 0.000013 0.000027 0.000011 3Cl 1s 0.002572 0.005636 -0.022934 0.044435 -0.002366 -0.028552 3Cl 2s 0.001500 0.004610 -0.013255 0.025688 -0.001352 -0.016423 3Cl 3s -0.017309 -0.037010 0.156352 -0.302933 0.016182 0.195180 3Cl 4s 0.064279 0.100258 -0.611147 1.184080 -0.064037 -0.769421 3Cl 5s -0.044522 -0.059213 0.830651 -1.608549 0.096451 1.166346 3Cl 1pz 0.007333 0.032978 0.001430 -0.003249 -0.000274 -0.011107 3Cl 1px 0.027513 -0.000659 -0.006731 -0.003266 0.030715 -0.002147 3Cl 1py 0.001264 0.008566 -0.018021 0.035054 -0.000998 -0.011910 3Cl 2pz 0.000404 0.009992 0.002473 -0.005085 0.000006 -0.004664 3Cl 2px 0.001537 -0.000201 -0.004215 -0.001994 0.019685 -0.001409 3Cl 2py 0.001205 0.002468 -0.003988 0.007805 0.000340 0.004124 3Cl 3pz 0.001555 -0.032751 -0.010633 0.021736 -0.000043 0.018616 3Cl 3px 0.004700 0.000651 0.016085 0.007565 -0.078900 0.005649 3Cl 3py -0.004875 -0.008726 0.012014 -0.023593 -0.001778 -0.021445 3Cl 4pz -0.082213 -0.193982 0.015962 -0.029622 0.001348 0.029790 3Cl 4px -0.288699 0.003936 0.020300 0.010561 -0.055206 0.003795 3Cl 4py 0.002864 -0.038968 0.132425 -0.257056 0.013082 0.154712 3Cl 5pz 0.335854 0.171378 0.022432 -0.041840 -0.004300 -0.070664 3Cl 5px 1.017506 -0.003211 0.043294 0.025386 0.196294 -0.014289 3Cl 5py -0.040798 -0.010382 -0.359705 0.697209 -0.032766 -0.370716 3Cl 1dz2 -0.022918 -0.031036 -0.004959 0.012687 -0.005083 -0.061579 3Cl 1dxz 0.077472 0.001688 0.035541 0.019299 -0.000212 0.000432 3Cl 1dyz -0.034772 0.044557 0.037611 -0.073785 0.000677 -0.029685 3Cl 1dx2y2 0.004266 0.013174 -0.035465 0.066601 -0.006231 -0.077337 3Cl 1dxy -0.143107 -0.000965 -0.006041 -0.001360 0.110027 -0.007661 3Cl 2dz2 -0.067116 0.025868 0.008937 -0.012246 -0.003366 -0.051363 3Cl 2dxz 0.154818 -0.000078 0.061636 0.032416 0.018645 -0.000580 3Cl 2dyz -0.097060 0.197975 0.028793 -0.058807 -0.004225 -0.129154 3Cl 2dx2y2 0.006291 0.003238 -0.006066 0.008004 -0.002069 -0.023865 3Cl 2dxy -0.340930 -0.004114 -0.033849 -0.015752 0.205907 -0.013161 3Cl 1f0 -0.000121 -0.020227 -0.003359 0.005883 -0.000793 -0.002079 3Cl 1f+1 0.002432 0.000813 -0.005256 -0.002185 -0.009637 0.000938 3Cl 1f-1 0.003227 -0.003052 0.010497 -0.020666 -0.001990 -0.033467 3Cl 1f+2 -0.001861 -0.007029 -0.011661 0.022601 -0.000621 0.004894 3Cl 1f-2 0.017233 0.000382 -0.001864 -0.000111 0.023108 -0.000971 3Cl 1f+3 0.006693 -0.000206 0.007565 0.004625 0.054119 -0.004031 3Cl 1f-3 -0.001095 -0.007939 0.000834 -0.001758 0.001054 0.009271 4Cl 1s -0.010278 0.005157 0.049878 -0.002460 -0.023919 0.016133 4Cl 2s -0.006034 0.004317 0.028807 -0.001432 -0.013739 0.009262 4Cl 3s 0.069137 -0.033790 -0.340036 0.016765 0.163508 -0.110296 4Cl 4s -0.255238 0.088843 1.329337 -0.065364 -0.644622 0.435244 4Cl 5s 0.176687 -0.050049 -1.807923 0.089034 0.975458 -0.659945 4Cl 1pz -0.026251 0.032779 -0.003539 -0.000195 -0.008814 0.006871 4Cl 1px 0.009203 -0.007437 -0.034116 -0.002045 0.017479 0.006919 4Cl 1py -0.004337 -0.003064 -0.019482 0.007446 -0.010247 -0.025227 4Cl 2pz -0.001550 0.010192 -0.005693 0.000083 -0.003636 0.003062 4Cl 2px 0.004528 -0.002071 -0.007683 -0.001929 0.002651 0.010274 4Cl 2py 0.001864 -0.000854 -0.004236 0.004178 -0.011535 -0.012877 4Cl 3pz -0.004983 -0.033620 0.024312 -0.000473 0.014449 -0.012168 4Cl 3px -0.016356 0.007327 0.023232 0.007612 -0.006982 -0.043530 4Cl 3py -0.010306 0.003185 0.012816 -0.015784 0.048280 0.050270 4Cl 4pz 0.292455 -0.189380 -0.033617 0.003286 0.024105 -0.017885 4Cl 4px -0.039476 0.034476 0.249734 -0.000412 -0.128857 0.053334 4Cl 4py 0.076905 0.011620 0.142963 -0.027307 -0.037902 0.082710 4Cl 5pz -1.195988 0.152381 -0.050431 0.001172 -0.058319 0.045133 4Cl 5px 0.028155 0.003592 -0.675683 0.056335 0.328211 -0.103091 4Cl 5py -0.337190 0.017559 -0.395700 -0.022653 0.059086 -0.245605 4Cl 1dz2 0.099097 -0.029393 0.013612 0.001025 -0.051566 0.034779 4Cl 1dxz -0.094184 -0.040523 0.072582 0.016639 0.019346 -0.016047 4Cl 1dyz -0.074217 -0.023663 0.037946 -0.036560 0.010790 -0.008684 4Cl 1dx2y2 0.049114 -0.006896 -0.038730 0.006836 -0.021671 -0.101046 4Cl 1dxy 0.000854 -0.010675 -0.064187 0.001075 0.088121 0.007350 4Cl 2dz2 0.279285 0.030898 -0.013849 0.003296 -0.042227 0.030033 4Cl 2dxz -0.275282 -0.177391 0.057080 0.032633 0.094638 -0.057833 4Cl 2dyz -0.195196 -0.099364 0.027888 -0.060648 0.041123 -0.050290 4Cl 2dx2y2 0.108506 -0.000739 -0.005132 0.032658 -0.091804 -0.153426 4Cl 2dxy -0.015032 -0.003438 -0.008039 -0.017102 0.077268 0.072322 4Cl 1f0 0.001171 -0.020240 0.006318 -0.000545 -0.002132 0.000801 4Cl 1f+1 0.008979 0.003205 0.020612 -0.003781 0.020849 -0.021056 4Cl 1f-1 0.004111 0.000984 0.011676 0.004270 0.018150 -0.002505 4Cl 1f+2 -0.007534 0.003521 -0.013076 0.002340 -0.013686 -0.014188 4Cl 1f-2 -0.003184 0.006140 -0.021207 0.000119 0.003995 0.012577 4Cl 1f+3 -0.001842 0.000110 -0.001582 -0.008809 -0.030494 -0.044952 4Cl 1f-3 0.006166 -0.007776 -0.001927 0.000077 0.008300 -0.004672 5Cl 1s 0.007576 0.005112 -0.027073 -0.041974 0.025875 0.012509 5Cl 2s 0.004450 0.004294 -0.015623 -0.024250 0.014890 0.007180 5Cl 3s -0.050957 -0.033485 0.184573 0.286150 -0.176857 -0.085521 5Cl 4s 0.188031 0.087616 -0.721858 -1.118564 0.696518 0.337639 5Cl 5s -0.128624 -0.048249 0.981746 1.521101 -1.054726 -0.511539 5Cl 1pz 0.019521 0.033100 0.001278 0.001625 0.010322 0.005041 5Cl 1px 0.013408 0.005959 -0.021616 -0.026588 0.015902 -0.009695 5Cl 1py 0.015668 -0.003071 0.005206 0.020214 0.006150 -0.026538 5Cl 2pz 0.001252 0.010242 0.003047 0.004552 0.003926 0.001969 5Cl 2px 0.003733 0.001576 -0.006237 -0.005345 0.001063 -0.010679 5Cl 2py -0.000628 -0.000821 -0.001024 0.005816 0.009396 -0.014433 5Cl 3pz 0.003247 -0.033794 -0.013125 -0.019729 -0.015451 -0.007757 5Cl 3px -0.011055 -0.005687 0.020527 0.015389 -0.000382 0.044585 5Cl 3py 0.009575 0.003095 0.005740 -0.019358 -0.039848 0.056842 5Cl 4pz -0.216134 -0.191177 0.023592 0.038375 -0.032652 -0.015789 5Cl 4px -0.097754 -0.026105 0.143831 0.201297 -0.132717 -0.033150 5Cl 4py -0.187494 0.011706 -0.061249 -0.133065 0.050381 0.076750 5Cl 5pz 0.882437 0.153703 0.012616 0.016485 0.074913 0.038849 5Cl 5px 0.256281 -0.010934 -0.348166 -0.582172 0.329796 0.052605 5Cl 5py 0.713435 0.018307 0.249674 0.310325 -0.094871 -0.235402 5Cl 1dz2 -0.077545 -0.026465 -0.004369 -0.006729 0.056839 0.027186 5Cl 1dxz -0.047206 0.042195 0.057231 0.051429 0.018416 0.006009 5Cl 1dyz 0.087075 -0.023142 0.005841 -0.054569 -0.008881 -0.007626 5Cl 1dx2y2 -0.099727 -0.008513 0.013874 0.032573 0.006855 -0.103860 5Cl 1dxy -0.039179 0.011733 -0.037087 -0.050855 0.085241 -0.019395 5Cl 2dz2 -0.220535 0.043632 0.009643 0.015126 0.053202 0.025897 5Cl 2dxz -0.155695 0.174215 0.058384 0.026961 0.103890 0.033062 5Cl 2dyz 0.206700 -0.099340 0.031870 -0.057602 -0.047285 -0.047042 5Cl 2dx2y2 -0.230246 -0.008092 -0.026714 0.021763 0.064668 -0.168051 5Cl 2dxy -0.106824 0.007699 -0.020381 0.005579 0.065552 -0.080175 5Cl 1f0 -0.000019 -0.020470 -0.002204 -0.003301 0.004438 0.002252 5Cl 1f+1 0.007914 -0.000818 0.009540 0.020116 0.023863 0.016194 5Cl 1f-1 -0.001639 0.000565 -0.011112 -0.008195 -0.018047 -0.000578 5Cl 1f+2 0.012891 0.003696 0.005406 0.010409 0.010952 -0.019954 5Cl 1f-2 0.002553 -0.005830 -0.011523 -0.016750 0.003507 -0.012692 5Cl 1f+3 -0.004413 -0.000009 -0.007622 0.004548 -0.022794 0.048118 5Cl 1f-3 -0.004565 -0.008110 0.000572 0.000712 -0.008380 -0.004513 96 97 98 99 100 101 0.88873 0.94635 0.94667 0.94727 1.16602 1.16617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.013367 0.000107 -0.000449 -0.013907 0.000470 0.000703 0Fe 2s -0.050393 -0.000340 0.001408 0.043859 0.002331 0.003492 0Fe 3s 0.096594 0.000892 -0.003747 -0.115546 0.010142 0.015176 0Fe 4s 0.360240 0.002224 -0.009012 -0.278732 -0.054110 -0.081299 0Fe 5s -9.418269 -0.016106 0.018869 0.230655 1.111011 1.670528 0Fe 6s 0.421838 -0.006879 0.036503 1.166065 -0.035413 -0.053273 0Fe 1pz -0.027437 -0.000062 0.000215 0.006842 0.002469 0.005612 0Fe 1px 0.000544 0.003048 -0.000021 -0.000067 -0.038814 0.050038 0Fe 1py -0.000541 -0.000101 0.003000 0.000003 -0.049555 -0.036503 0Fe 2pz 0.088247 0.000000 -0.000515 -0.020233 -0.009129 -0.020063 0Fe 2px -0.001727 -0.019142 -0.000066 0.000124 0.129380 -0.166718 0Fe 2py 0.001805 0.000493 -0.019035 0.000272 0.165110 0.121609 0Fe 3pz -0.008633 0.002071 -0.000871 0.014851 0.034933 0.053948 0Fe 3px -0.000004 0.109138 0.001546 0.000353 -0.027478 0.033199 0Fe 3py -0.000821 -0.001972 0.109667 -0.002906 -0.033517 -0.024242 0Fe 1dz2 0.032000 0.003541 -0.005015 -0.111792 -0.031121 -0.054518 0Fe 1dxz 0.000848 0.077053 0.001666 0.004620 0.088742 -0.118273 0Fe 1dyz 0.002318 -0.000784 0.076560 -0.004579 0.109715 0.085378 0Fe 1dx2y2 0.001312 -0.001806 0.022407 -0.000712 -0.159542 -0.112568 0Fe 1dxy 0.003045 0.025291 -0.001410 0.000492 -0.121632 0.154692 0Fe 2dz2 0.063151 0.003886 -0.004847 -0.096580 -0.048450 -0.082192 0Fe 2dxz 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0.003628 0.013115 -0.676532 0.019417 0.053597 0.045628 0Fe 4dxy 0.010784 -0.680727 -0.000885 -0.002498 0.043493 -0.066137 0Fe 1f0 0.003319 0.000037 0.000492 0.018601 0.002859 0.005295 0Fe 1f+1 -0.000150 0.002978 -0.000447 -0.000943 -0.009071 0.010317 0Fe 1f-1 0.000119 -0.000501 0.002408 0.000453 -0.011816 -0.007841 0Fe 1f+2 0.000153 0.000073 -0.014289 0.000311 -0.013461 -0.010365 0Fe 1f-2 -0.000191 -0.014160 -0.000210 0.000142 -0.010701 0.014586 0Fe 1f+3 0.000058 -0.000178 -0.000367 -0.000045 -0.000404 -0.000108 0Fe 1f-3 0.009345 -0.000307 -0.000075 -0.008783 0.003184 0.005429 1N 1s 0.023901 -0.000006 0.000278 0.009154 -0.002461 -0.003672 1N 2s 0.053299 0.000010 0.000570 0.018324 -0.009004 -0.013472 1N 3s 0.021796 -0.001227 0.004930 0.149590 0.112480 0.169670 1N 4s -2.061002 0.004807 -0.035800 -1.151711 -0.226479 -0.344175 1N 5s -0.883455 0.023686 -0.117197 -3.640689 -1.137761 -1.710346 1N 1pz 0.031607 0.001041 -0.004082 -0.122010 -0.019439 -0.029430 1N 1px -0.000442 0.006051 0.000311 0.002771 0.002359 -0.001702 1N 1py 0.000362 -0.000199 0.005953 -0.001209 0.002186 0.001247 1N 2pz 0.223331 -0.000782 0.008013 0.203853 0.027257 0.045580 1N 2px -0.004633 0.021709 -0.000226 -0.004698 -0.053536 0.067587 1N 2py 0.002449 -0.000525 0.022304 0.001972 -0.067155 -0.049333 1N 3pz 11.774689 -0.007524 0.093282 3.359977 -1.061377 -1.603569 1N 3px -0.264443 -0.220750 -0.004282 -0.077187 0.209880 -0.210464 1N 3py 0.138004 0.005064 -0.222116 0.043111 0.223824 0.157102 1N 1dz2 -0.014248 0.000157 0.000150 0.006768 0.005069 0.006937 1N 1dxz 0.000645 0.005418 0.000172 -0.000197 0.008123 -0.011090 1N 1dyz -0.000179 -0.000078 0.005397 -0.000002 0.010622 0.007957 1N 1dx2y2 -0.000034 -0.000130 0.002954 -0.000112 -0.002350 -0.001357 1N 1dxy -0.000010 0.002559 -0.000090 0.000015 -0.001621 0.001687 1N 2dz2 -0.125756 0.007326 -0.016492 -0.403909 -0.148974 -0.218923 1N 2dxz 0.006692 0.121986 0.019236 0.015785 -0.078792 0.109933 1N 2dyz -0.001507 0.014737 0.139307 -0.012622 -0.116512 -0.081929 1N 2dx2y2 -0.000845 -0.010425 0.775936 -0.024579 -0.156232 -0.117859 1N 2dxy -0.004151 0.779647 0.005456 0.004492 -0.120965 0.164271 1N 1f0 0.012916 -0.000190 0.000762 0.018166 0.005214 0.008613 1N 1f+1 -0.000732 -0.001346 -0.000432 -0.001030 -0.005164 0.007090 1N 1f-1 0.000353 -0.000448 -0.001805 0.000592 -0.005765 -0.005123 1N 1f+2 0.000014 0.000162 -0.011658 0.000346 0.018193 0.012955 1N 1f-2 -0.000080 -0.012125 -0.000083 -0.000023 0.013926 -0.017892 1N 1f+3 0.000044 -0.000263 -0.000223 0.000013 0.000692 0.000046 1N 1f-3 0.001635 -0.000422 0.000080 -0.002906 0.000395 -0.000263 2O 1s 0.041974 -0.000092 0.000638 0.021814 0.000102 0.000136 2O 2s 0.084674 -0.000213 0.001407 0.047545 0.001187 0.001760 2O 3s 0.162337 0.000398 -0.001027 -0.013962 -0.033784 -0.051281 2O 4s -2.937446 0.001990 -0.024544 -0.958476 0.209012 0.317728 2O 5s 14.234960 -0.018793 0.178941 6.169929 -0.439101 -0.659134 2O 1pz 0.120612 0.000909 -0.000580 -0.003488 -0.013895 -0.020487 2O 1px -0.002490 0.027071 0.000316 0.000315 -0.007719 0.010951 2O 1py 0.001679 -0.000565 0.027054 -0.000814 -0.011003 -0.008168 2O 2pz 0.392862 -0.001148 0.013280 0.391186 0.108260 0.166308 2O 2px -0.008471 0.041245 0.000162 -0.008488 -0.027636 0.028551 2O 2py 0.004780 -0.000874 0.041310 0.003269 -0.032026 -0.022343 2O 3pz 3.554896 -0.005620 0.054854 1.880856 -0.010764 -0.014758 2O 3px -0.078651 0.071292 -0.000707 -0.041753 -0.027184 0.037373 2O 3py 0.043545 -0.001650 0.070478 0.020917 -0.034875 -0.026466 2O 1dz2 -0.021260 -0.000121 -0.000183 -0.008667 0.000379 0.000402 2O 1dxz 0.000782 -0.003774 0.000024 0.000308 0.001804 -0.002342 2O 1dyz -0.000471 0.000138 -0.003680 -0.000062 0.002432 0.001772 2O 1dx2y2 -0.000009 0.000057 0.002693 -0.000083 0.000231 0.000248 2O 1dxy -0.000014 0.002616 0.000110 0.000014 0.000198 -0.000366 2O 2dz2 0.043917 -0.002562 0.006206 0.153192 0.043850 0.067988 2O 2dxz -0.002208 -0.038839 0.005175 -0.006472 -0.020272 0.012465 2O 2dyz 0.000282 0.006483 -0.031983 0.004031 -0.023928 -0.010270 2O 2dx2y2 -0.000070 -0.001650 0.258894 -0.008226 -0.182185 -0.133661 2O 2dxy -0.000826 0.257805 0.003586 0.001376 -0.140140 0.184972 2O 1f0 0.005192 0.000028 0.000461 0.014665 0.004462 0.006985 2O 1f+1 -0.000253 0.002302 0.000249 -0.000801 -0.002163 0.001773 2O 1f-1 0.000163 0.000212 0.002579 0.000351 -0.002442 -0.001443 2O 1f+2 -0.000001 -0.000154 0.007188 -0.000223 -0.004197 -0.003190 2O 1f-2 -0.000027 0.007249 -0.000008 0.000031 -0.003267 0.004451 2O 1f+3 -0.000011 0.000104 0.000197 -0.000012 -0.000166 -0.000020 2O 1f-3 0.000041 0.000207 -0.000103 -0.000078 -0.000027 0.000179 3Cl 1s -0.013643 -0.000009 -0.016221 0.046176 -0.024595 -0.020012 3Cl 2s -0.006372 -0.000016 -0.008024 0.025497 -0.008485 -0.007083 3Cl 3s 0.094581 0.000049 0.113060 -0.319085 0.177461 0.144284 3Cl 4s -0.418291 0.000477 -0.520241 1.334557 -1.005222 -0.813434 3Cl 5s 0.599131 0.000039 0.655968 -1.759284 1.802726 1.458032 3Cl 1pz -0.002266 0.000058 -0.004858 0.005343 0.019632 0.014427 3Cl 1px -0.000274 0.000707 0.000121 -0.000112 -0.001946 0.002027 3Cl 1py 0.007450 0.000032 0.002416 -0.004401 0.061976 0.048805 3Cl 2pz -0.003522 -0.000039 -0.006875 -0.000360 0.010500 0.007303 3Cl 2px -0.000118 -0.007372 0.000037 -0.000062 -0.001872 0.002170 3Cl 2py 0.009521 0.000154 -0.001398 -0.013482 0.032741 0.025393 3Cl 3pz 0.014394 0.000219 0.029212 0.003537 -0.045747 -0.031942 3Cl 3px 0.000462 0.034026 -0.000117 0.000247 0.007326 -0.008372 3Cl 3py -0.041432 -0.000659 0.004553 0.060578 -0.142418 -0.110288 3Cl 4pz -0.009603 -0.001777 -0.026528 -0.070344 -0.029272 -0.022834 3Cl 4px 0.001038 -0.126600 -0.001230 0.000375 0.007226 -0.008821 3Cl 4py 0.065427 0.000819 0.023279 -0.157936 -0.112526 -0.093145 3Cl 5pz -0.195262 0.008782 0.038051 0.245493 -0.344635 -0.251987 3Cl 5px 0.000296 0.539643 0.006034 -0.001248 0.003041 0.007417 3Cl 5py -0.363078 0.003235 -0.491836 0.546983 -0.828935 -0.668201 3Cl 1dz2 -0.041548 -0.001247 -0.072958 0.048107 -0.049710 -0.050129 3Cl 1dxz 0.000165 -0.056800 0.001070 -0.000228 0.023492 -0.031839 3Cl 1dyz 0.054197 -0.002614 0.012486 -0.045976 0.084655 0.059123 3Cl 1dx2y2 -0.076887 0.000451 -0.033760 0.088037 -0.139177 -0.103974 3Cl 1dxy -0.001869 -0.143811 -0.002153 -0.000304 -0.009713 0.010196 3Cl 2dz2 -0.036337 -0.000210 -0.143464 0.061465 -0.161401 -0.134958 3Cl 2dxz -0.000466 -0.058026 0.001040 -0.000533 0.005774 -0.009962 3Cl 2dyz 0.133457 -0.004180 0.060779 -0.029103 0.250455 0.193202 3Cl 2dx2y2 -0.097771 0.002396 -0.162461 0.094740 -0.367081 -0.293176 3Cl 2dxy -0.004284 -0.180154 -0.003060 -0.000824 0.004817 -0.013527 3Cl 1f0 -0.013329 0.000156 0.000756 0.000292 -0.003088 -0.005976 3Cl 1f+1 0.000684 0.004278 0.000249 -0.000057 0.012889 -0.017309 3Cl 1f-1 -0.018471 -0.000139 -0.006367 0.007735 -0.011866 -0.010536 3Cl 1f+2 -0.002014 0.000111 0.008050 -0.003460 -0.013765 -0.011740 3Cl 1f-2 0.000114 -0.004418 0.000389 0.000343 0.028275 -0.036817 3Cl 1f+3 -0.000644 -0.015543 -0.000057 -0.000401 0.000324 -0.000794 3Cl 1f-3 0.010089 0.000341 -0.012064 -0.022283 0.023614 0.010601 4Cl 1s -0.013454 0.014766 0.010430 0.045561 0.023399 -0.014999 4Cl 2s -0.006252 0.007353 0.005276 0.025170 0.007557 -0.005397 4Cl 3s 0.093288 -0.102851 -0.072567 -0.314796 -0.169143 0.108081 4Cl 4s -0.413332 0.470149 0.327806 1.314886 0.968937 -0.607089 4Cl 5s 0.590284 -0.591924 -0.417804 -1.735420 -1.738768 1.086957 4Cl 1pz -0.001864 0.004382 0.002692 0.005123 -0.023528 0.009898 4Cl 1px -0.006388 0.001981 0.000905 0.003771 0.055655 -0.029747 4Cl 1py -0.003624 0.000784 0.001403 0.002143 0.030334 -0.019976 4Cl 2pz -0.003335 0.005869 0.003616 -0.000646 -0.013912 0.004731 4Cl 2px -0.008039 -0.002764 0.003096 0.011651 0.030500 -0.014622 4Cl 2py -0.004696 0.002930 -0.005388 0.006959 0.016045 -0.011477 4Cl 3pz 0.013627 -0.024798 -0.015281 0.004772 0.060204 -0.020834 4Cl 3px 0.035063 0.011253 -0.014982 -0.052345 -0.132959 0.064066 4Cl 3py 0.020483 -0.014305 0.024502 -0.031182 -0.070601 0.048789 4Cl 4pz -0.010777 0.019361 0.012444 -0.071267 0.031243 -0.016074 4Cl 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-0.000643 -0.000537 -0.000021 -0.002287 -0.005849 4Cl 1f+1 0.015512 -0.003871 -0.005113 -0.006216 -0.015702 -0.003150 4Cl 1f-1 0.008204 -0.004546 0.001555 -0.003523 -0.000031 0.020727 4Cl 1f+2 0.000819 0.005849 -0.000648 0.001753 0.009854 0.040449 4Cl 1f-2 0.002067 0.004692 0.005599 0.003093 -0.017219 -0.012991 4Cl 1f+3 0.000194 0.008121 -0.013084 0.000182 -0.000199 0.000936 4Cl 1f-3 0.009959 0.009752 0.005181 -0.022877 -0.042190 0.003785 5Cl 1s -0.013904 -0.015608 0.010035 0.045335 -0.006334 0.023685 5Cl 2s -0.006517 -0.007794 0.005082 0.025043 -0.002373 0.007518 5Cl 3s 0.096366 0.108695 -0.069815 -0.313231 0.045584 -0.171289 5Cl 4s -0.425312 -0.495576 0.315248 1.308178 -0.253920 0.984132 5Cl 5s 0.608694 0.626255 -0.402071 -1.727299 0.454113 -1.766857 5Cl 1pz -0.001897 -0.004394 0.002531 0.004824 0.003790 -0.027536 5Cl 1px 0.006118 0.002281 -0.000926 -0.004033 0.010749 -0.055688 5Cl 1py -0.003866 -0.000939 0.001370 0.002251 -0.009630 0.032122 5Cl 2pz -0.003089 -0.006031 0.003292 -0.001338 0.001531 -0.016476 5Cl 2px 0.008102 -0.002288 -0.003297 -0.011613 0.004622 -0.030432 5Cl 2py -0.004968 -0.002900 -0.005443 0.007064 -0.006167 0.017455 5Cl 3pz 0.012507 0.025446 -0.013873 0.007752 -0.006856 0.071312 5Cl 3px -0.035394 0.009161 0.015811 0.052096 -0.020633 0.133015 5Cl 3py 0.021635 0.014137 0.024811 -0.031573 0.025583 -0.076521 5Cl 4pz -0.007135 -0.019240 0.008877 -0.077258 -0.006946 0.036131 5Cl 4px 0.058431 -0.008210 -0.071857 -0.130888 -0.020733 0.088598 5Cl 4py -0.033968 -0.066985 -0.086323 0.080464 0.024532 -0.049645 5Cl 5pz -0.207062 0.006213 0.003502 0.264698 -0.067204 0.465785 5Cl 5px -0.311940 -0.252814 0.466746 0.438085 -0.178152 0.694471 5Cl 5py 0.178921 0.451131 0.276603 -0.269334 0.099504 -0.403526 5Cl 1dz2 -0.037900 -0.064357 0.037010 0.041352 -0.020734 0.011850 5Cl 1dxz 0.051445 0.000207 -0.037269 -0.043290 0.031159 -0.107618 5Cl 1dyz -0.029808 -0.035355 -0.041177 0.026737 0.026494 0.067176 5Cl 1dx2y2 0.035964 -0.044397 -0.117349 -0.038824 -0.000585 -0.078667 5Cl 1dxy -0.066019 -0.062115 -0.043889 0.075833 -0.031075 0.136005 5Cl 2dz2 -0.027210 -0.122745 0.070307 0.053116 -0.041116 0.124211 5Cl 2dxz 0.119322 0.042043 -0.061830 -0.026954 0.057349 -0.259848 5Cl 2dyz -0.069691 -0.060942 -0.029145 0.017435 -0.019462 0.152698 5Cl 2dx2y2 0.044506 -0.004848 -0.175767 -0.039835 0.053939 -0.178117 5Cl 2dxy -0.081196 -0.166064 -0.005669 0.076367 -0.068878 0.313863 5Cl 1f0 -0.014782 0.000202 -0.000083 0.000602 -0.003226 -0.002124 5Cl 1f+1 -0.014559 -0.004625 0.005007 0.006245 0.010730 0.013818 5Cl 1f-1 0.008535 0.004900 0.001259 -0.003634 0.021640 -0.004975 5Cl 1f+2 0.001503 -0.005983 -0.001905 0.001164 0.040915 -0.001783 5Cl 1f-2 -0.003049 0.005156 -0.005945 -0.001795 0.017918 0.012768 5Cl 1f+3 0.000649 0.007334 0.013249 -0.000220 0.001422 -0.000154 5Cl 1f-3 0.010053 -0.009421 0.004517 -0.023158 -0.001889 -0.046739 102 103 104 105 106 107 1.16743 1.23745 1.23774 1.41238 1.47222 1.47227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.003069 -0.000017 0.000001 -0.014949 0.000030 -0.000028 0Fe 2s -0.015853 -0.000135 0.000015 -0.001944 0.000007 -0.000013 0Fe 3s -0.067256 -0.000450 0.000033 -0.206818 0.000428 -0.000408 0Fe 4s 0.365878 0.002837 -0.000494 0.391901 -0.000683 0.000732 0Fe 5s -7.525267 -0.056719 0.015473 -4.001304 0.003560 -0.007574 0Fe 6s 0.235812 0.001363 -0.001330 -0.260347 0.000632 -0.000156 0Fe 1pz -0.018073 -0.000773 0.000165 -0.177159 -0.001126 -0.001886 0Fe 1px 0.005961 -0.016382 -0.003412 0.003601 -0.084325 -0.034137 0Fe 1py -0.016179 0.003233 -0.016965 -0.002423 -0.033990 0.084266 0Fe 2pz 0.066433 0.002613 -0.000544 0.634052 0.004332 0.007155 0Fe 2px -0.020001 0.052558 0.010987 -0.012842 0.321384 0.130098 0Fe 2py 0.054180 -0.010368 0.054634 0.008735 0.129552 -0.321155 0Fe 3pz -0.238805 -0.001587 0.000272 -0.712799 -0.006451 -0.010388 0Fe 3px 0.008805 0.032245 0.006104 0.014024 -0.468105 -0.189391 0Fe 3py -0.015836 -0.006479 0.030416 -0.010139 -0.188826 0.467783 0Fe 1dz2 0.218247 -0.001885 0.000219 -0.147357 0.000667 0.000662 0Fe 1dxz -0.021434 -0.065996 -0.013724 0.005296 0.017397 0.008362 0Fe 1dyz 0.040150 0.012816 -0.066491 -0.002760 0.005649 -0.017224 0Fe 1dx2y2 -0.048623 0.007424 -0.032761 -0.000339 -0.022947 0.054957 0Fe 1dxy 0.016452 -0.034208 -0.005431 0.000104 -0.054640 -0.022094 0Fe 2dz2 0.335109 -0.003870 0.000956 -0.025998 -0.000443 -0.000393 0Fe 2dxz -0.028661 -0.136658 -0.027421 0.001123 -0.014347 -0.006460 0Fe 2dyz 0.050800 0.027213 -0.136224 -0.000586 -0.005127 0.014320 0Fe 2dx2y2 -0.053664 0.004790 -0.010797 0.000100 0.008968 -0.021035 0Fe 2dxy 0.018152 -0.014446 -0.000054 0.000079 0.020842 0.008251 0Fe 3dz2 -2.750232 0.015935 -0.003592 -0.546449 0.001702 -0.001369 0Fe 3dxz 0.189163 0.791550 0.159103 0.019004 0.024588 0.010531 0Fe 3dyz -0.294424 -0.157523 0.789838 -0.011180 0.009510 -0.024941 0Fe 3dx2y2 0.294873 -0.031399 0.082255 -0.000043 0.005429 -0.014692 0Fe 3dxy -0.099424 0.103388 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-0.008200 0.000405 0.000454 1N 1s 0.016399 0.000180 -0.000010 0.002285 -0.000010 0.000083 1N 2s 0.060272 0.000576 -0.000057 0.008467 -0.000033 0.000278 1N 3s -0.761880 -0.005152 0.001442 -0.098528 -0.000101 -0.002143 1N 4s 1.548569 0.006558 -0.003969 -0.540900 0.002063 0.002973 1N 5s 7.710777 0.057492 -0.014583 4.515207 -0.006844 0.008494 1N 1pz 0.134255 0.002277 -0.000890 -0.452588 0.001910 0.000961 1N 1px -0.003495 0.065035 0.013014 0.009775 0.066080 0.027030 1N 1py 0.002788 -0.013156 0.065847 -0.005385 0.026721 -0.066221 1N 2pz -0.193231 -0.000505 0.000536 0.218754 -0.002658 -0.000369 1N 2px 0.012586 0.030058 0.005904 -0.004525 -0.023612 -0.009841 1N 2py -0.023436 -0.005977 0.029148 0.002648 -0.009727 0.023731 1N 3pz 7.187690 0.068316 -0.020835 2.936205 -0.003190 0.004643 1N 3px -0.182916 0.684133 0.138214 -0.062805 -0.106302 -0.042303 1N 3py 0.158835 -0.135982 0.686949 0.033940 -0.043552 0.106184 1N 1dz2 -0.033888 0.000436 -0.000098 0.004463 0.000167 0.000208 1N 1dxz -0.000054 0.014314 0.002838 -0.000174 0.005853 0.002523 1N 1dyz 0.002687 -0.002889 0.014363 0.000116 0.002289 -0.005862 1N 1dx2y2 -0.000650 0.000268 -0.002818 0.000031 -0.001532 0.003320 1N 1dxy 0.000153 -0.002323 -0.000830 0.000011 -0.002989 -0.001076 1N 2dz2 1.008825 0.047038 -0.014833 1.184122 -0.001864 0.000064 1N 2dxz -0.031800 0.973007 0.193488 -0.045865 -0.043178 -0.005813 1N 2dyz -0.010274 -0.195386 0.970515 0.023946 -0.030295 0.045463 1N 2dx2y2 -0.048279 -0.006067 -0.083322 0.000057 -0.176684 0.432129 1N 2dxy 0.018185 -0.051579 -0.032104 -0.000751 -0.432667 -0.179001 1N 1f0 -0.036142 0.000286 -0.000039 0.000698 -0.000225 -0.000132 1N 1f+1 0.003003 0.008559 0.001902 -0.000028 -0.003168 0.000234 1N 1f-1 -0.003098 -0.001572 0.008821 -0.000009 -0.002802 0.003425 1N 1f+2 0.005493 -0.001277 0.005274 -0.000038 -0.014253 0.034911 1N 1f-2 -0.001844 0.005629 0.000783 -0.000040 -0.034632 -0.014345 1N 1f+3 0.000095 -0.000153 0.000110 -0.000048 -0.000864 0.000840 1N 1f-3 -0.001997 0.000124 0.000163 -0.000052 -0.000669 -0.000862 2O 1s -0.000667 -0.000006 -0.000002 0.016557 -0.000007 0.000010 2O 2s -0.008020 -0.000044 0.000013 0.038309 -0.000023 0.000019 2O 3s 0.230090 0.001189 -0.000610 0.034257 0.000249 0.000178 2O 4s -1.423442 -0.007452 0.003878 -1.372162 -0.000601 -0.001823 2O 5s 2.961104 0.020217 -0.007502 1.867824 0.000226 0.002680 2O 1pz 0.093868 0.004601 -0.001394 -0.070815 0.000231 0.000145 2O 1px -0.001804 0.161599 0.032379 0.001494 0.004932 0.002210 2O 1py -0.001747 -0.032278 0.161555 -0.000860 0.001886 -0.004966 2O 2pz -0.741265 0.004057 -0.000317 -0.637220 -0.000700 -0.001273 2O 2px 0.019131 0.316545 0.063265 0.014303 -0.010954 -0.004391 2O 2py -0.018143 -0.063289 0.316140 -0.007608 -0.004638 0.010963 2O 3pz 0.068265 -0.007482 0.001673 0.676748 0.000034 0.000563 2O 3px 0.001554 -0.309378 -0.062119 -0.015745 0.020370 0.007768 2O 3py -0.009924 0.061653 -0.309503 0.008210 0.008641 -0.020262 2O 1dz2 -0.002431 -0.001188 0.000350 0.012455 -0.000012 0.000003 2O 1dxz -0.000048 -0.026975 -0.005412 -0.000476 0.000044 0.000028 2O 1dyz 0.000612 0.005382 -0.026985 0.000260 0.000020 -0.000039 2O 1dx2y2 0.000086 0.000600 0.000183 0.000003 -0.000290 0.000701 2O 1dxy -0.000047 -0.000700 0.000489 -0.000006 -0.000753 -0.000306 2O 2dz2 -0.301389 -0.011734 0.003766 0.188283 -0.003942 -0.003927 2O 2dxz 0.014045 -0.236607 -0.049361 -0.006992 -0.095854 -0.060595 2O 2dyz -0.013533 0.045997 -0.239869 0.003699 -0.015275 0.091829 2O 2dx2y2 -0.056449 0.019552 -0.070465 0.001053 0.340322 -0.821194 2O 2dxy 0.020804 -0.077640 -0.008998 0.000716 0.821181 0.335184 2O 1f0 -0.030692 0.000631 -0.000165 0.019146 -0.000074 -0.000013 2O 1f+1 0.001852 0.013586 0.002649 -0.001069 0.000193 -0.000063 2O 1f-1 -0.001586 -0.002766 0.013483 0.000551 0.000213 -0.000207 2O 1f+2 -0.001342 -0.000078 -0.002115 0.000025 0.001266 -0.003097 2O 1f-2 0.000543 -0.001410 -0.000759 -0.000012 0.003184 0.001317 2O 1f+3 -0.000029 -0.000029 -0.000063 -0.000004 0.000085 -0.000059 2O 1f-3 -0.000001 -0.000050 0.000022 0.000002 0.000088 0.000081 3Cl 1s 0.010127 0.001612 -0.007913 -0.001012 0.001260 -0.003080 3Cl 2s 0.005130 0.000809 -0.003937 -0.000361 0.001067 -0.002618 3Cl 3s -0.072071 -0.011465 0.056268 0.007149 -0.009093 0.022226 3Cl 4s 0.373119 0.055485 -0.272007 -0.016641 0.051755 -0.126613 3Cl 5s -0.662507 -0.115216 0.566776 -0.081097 -0.112422 0.275242 3Cl 1pz 0.007537 -0.005843 0.029946 0.024757 0.004253 -0.010356 3Cl 1px 0.000107 -0.002219 -0.001076 -0.000487 0.005061 0.002248 3Cl 1py -0.010893 -0.001459 0.007394 0.005800 0.008097 -0.020052 3Cl 2pz 0.008446 -0.006011 0.030797 0.024262 0.005216 -0.012673 3Cl 2px 0.000100 -0.001699 -0.000981 -0.000462 0.006149 0.002724 3Cl 2py -0.002221 -0.002014 0.010393 0.011023 0.011060 -0.027378 3Cl 3pz -0.035378 0.026678 -0.136749 -0.111519 -0.024103 0.058533 3Cl 3px -0.000355 0.006534 0.004147 0.002116 -0.028821 -0.012757 3Cl 3py 0.008039 0.008731 -0.045127 -0.051884 -0.051316 0.127033 3Cl 4pz 0.001453 -0.015458 0.079944 0.048312 0.018227 -0.043461 3Cl 4px -0.000952 0.015539 0.001518 -0.000724 0.031999 0.013705 3Cl 4py 0.061584 -0.004825 0.026403 0.082965 0.050433 -0.124818 3Cl 5pz -0.121681 0.039972 -0.215796 -0.030287 0.025362 -0.067124 3Cl 5px 0.003979 -0.087618 -0.013463 0.000453 -0.081676 -0.031744 3Cl 5py 0.286914 0.029226 -0.140674 0.028579 0.033087 -0.080436 3Cl 1dz2 0.094495 -0.015088 0.071818 0.075370 -0.031322 0.081912 3Cl 1dxz -0.006731 -0.036255 -0.009158 -0.003672 0.048170 0.019239 3Cl 1dyz 0.062439 -0.034407 0.181657 0.108135 0.016311 -0.032933 3Cl 1dx2y2 -0.015429 -0.000700 0.007090 -0.056690 -0.053992 0.132062 3Cl 1dxy -0.000141 0.034696 0.003068 -0.001642 0.139499 0.056727 3Cl 2dz2 0.097346 -0.010381 0.057052 0.024463 0.020136 -0.051296 3Cl 2dxz -0.002303 0.010388 0.000638 0.000262 -0.015676 -0.006297 3Cl 2dyz -0.007230 -0.008757 0.046535 0.002163 -0.016046 0.036946 3Cl 2dx2y2 0.104547 -0.005256 0.028180 0.054454 0.036964 -0.090963 3Cl 2dxy -0.001494 0.014158 0.001679 -0.000394 -0.046911 -0.019446 3Cl 1f0 0.019658 0.003885 -0.023745 -0.030548 -0.014813 0.036174 3Cl 1f+1 -0.002295 -0.014830 -0.002934 0.000697 -0.003251 -0.001383 3Cl 1f-1 -0.002934 -0.014972 0.071748 0.011302 -0.008768 0.022234 3Cl 1f+2 0.015753 0.008258 -0.042800 -0.027414 -0.021741 0.053099 3Cl 1f-2 -0.005244 -0.022772 -0.006251 -0.001071 0.009824 0.004704 3Cl 1f+3 0.000676 0.022669 0.003209 -0.000473 0.016392 0.007741 3Cl 1f-3 0.055308 0.003074 -0.017545 0.032858 0.025596 -0.062441 4Cl 1s 0.018143 0.006058 0.005259 -0.001082 -0.003296 0.000477 4Cl 2s 0.007755 0.003024 0.002621 -0.000417 -0.002800 0.000409 4Cl 3s -0.129994 -0.043069 -0.037386 0.007649 0.023785 -0.003441 4Cl 4s 0.704194 0.207908 0.180301 -0.019051 -0.135589 0.019580 4Cl 5s -1.258413 -0.433570 -0.376017 -0.076970 0.294853 -0.042561 4Cl 1pz 0.000232 -0.022751 -0.019997 0.024746 -0.011230 0.001614 4Cl 1px 0.028588 0.004232 0.005286 -0.005114 0.018977 0.000153 4Cl 1py 0.015685 0.003655 0.000496 -0.002267 0.009845 -0.006257 4Cl 2pz 0.004265 -0.023436 -0.020624 0.024232 -0.013726 0.001973 4Cl 2px 0.012516 0.006375 0.006873 -0.009574 0.025860 -0.000167 4Cl 2py 0.006521 0.004479 0.001882 -0.004843 0.013545 -0.007843 4Cl 3pz -0.017126 0.103996 0.091528 -0.111339 0.063432 -0.009132 4Cl 3px -0.052939 -0.028029 -0.029600 0.045126 -0.120021 0.000718 4Cl 3py -0.027903 -0.018936 -0.008705 0.022906 -0.062880 0.036659 4Cl 4pz 0.010743 -0.060848 -0.053940 0.047969 -0.047151 0.007048 4Cl 4px -0.086198 0.022840 0.010345 -0.071766 0.118260 0.001084 4Cl 4py -0.045665 -0.000122 0.018433 -0.039956 0.061635 -0.039381 4Cl 5pz 0.007901 0.162638 0.146582 -0.030194 -0.071071 0.008062 4Cl 5px -0.485825 -0.123314 -0.048075 -0.023200 0.069804 -0.054300 4Cl 5py -0.281342 -0.000185 -0.101917 -0.013993 0.052433 0.068930 4Cl 1dz2 0.107456 -0.056252 -0.048055 0.076588 0.086168 -0.010008 4Cl 1dxz -0.030333 0.107813 0.120923 -0.094968 0.035485 0.018594 4Cl 1dyz -0.002199 0.088028 0.035196 -0.049217 0.012542 -0.048743 4Cl 1dx2y2 -0.019630 -0.019476 0.023295 0.030225 -0.088880 -0.118929 4Cl 1dxy -0.028416 0.017535 -0.007643 0.047901 -0.111295 0.093629 4Cl 2dz2 0.148566 -0.043350 -0.039103 0.023831 -0.054482 0.007090 4Cl 2dxz 0.080285 0.034171 0.023498 -0.002302 -0.036193 -0.002585 4Cl 2dyz 0.049962 0.010904 0.021661 -0.002306 -0.018219 0.017911 4Cl 2dx2y2 -0.113251 0.002431 0.018602 -0.027110 0.055248 0.036679 4Cl 2dxy -0.197800 0.024286 0.012091 -0.047132 0.080325 -0.038102 4Cl 1f0 0.019908 0.017476 0.016227 -0.030650 0.038561 -0.005392 4Cl 1f+1 -0.004135 0.043562 0.047286 -0.010008 -0.020622 0.000606 4Cl 1f-1 0.004392 0.036470 0.013944 -0.006452 -0.011074 0.004695 4Cl 1f+2 0.000994 -0.004039 -0.030505 0.014498 -0.030633 -0.005184 4Cl 1f-2 -0.023757 -0.035328 -0.015375 0.023025 -0.047837 0.012342 4Cl 1f+3 -0.000204 -0.015927 0.016405 0.001002 -0.004159 -0.017579 4Cl 1f-3 0.043874 0.013368 0.011815 0.032729 -0.066982 0.009492 5Cl 1s 0.022405 -0.007412 0.002546 -0.001032 0.002028 0.002643 5Cl 2s 0.009190 -0.003706 0.001273 -0.000384 0.001717 0.002252 5Cl 3s -0.160770 0.052673 -0.018095 0.007285 -0.014639 -0.019073 5Cl 4s 0.879251 -0.253058 0.086979 -0.017030 0.083498 0.108688 5Cl 5s -1.573622 0.529413 -0.181441 -0.081448 -0.181569 -0.236037 5Cl 1pz -0.005523 0.028926 -0.009838 0.024809 0.007462 0.009665 5Cl 1px -0.037780 0.004314 -0.002770 0.004032 0.013371 0.012722 5Cl 1py 0.021513 -0.003392 -0.000968 -0.002296 -0.002718 -0.011388 5Cl 2pz 0.000995 0.029940 -0.010203 0.024465 0.009199 0.011884 5Cl 2px -0.017613 0.007033 -0.003403 0.008508 0.018016 0.017665 5Cl 2py 0.009804 -0.004790 0.000009 -0.004898 -0.004290 -0.015108 5Cl 3pz -0.002990 -0.132836 0.045260 -0.112494 -0.042518 -0.054970 5Cl 3px 0.075124 -0.030696 0.014385 -0.040270 -0.083642 -0.081951 5Cl 3py -0.042074 0.020566 -0.000737 0.023190 0.019722 0.070337 5Cl 4pz 0.019532 0.077935 -0.026703 0.050642 0.032409 0.041821 5Cl 4px 0.101051 0.022857 0.000491 0.069803 0.084119 0.079956 5Cl 4py -0.056070 -0.007583 0.017147 -0.040446 -0.016965 -0.071424 5Cl 5pz 0.102429 -0.210805 0.072500 -0.028262 0.045775 0.059109 5Cl 5px 0.607220 -0.118094 -0.006577 0.025673 0.009719 0.085141 5Cl 5py -0.353503 0.035697 -0.094211 -0.015061 -0.085728 0.012602 5Cl 1dz2 0.114124 0.081999 -0.027883 0.082656 -0.051490 -0.066220 5Cl 1dxz 0.002508 0.140860 -0.067195 0.089866 0.048446 0.015984 5Cl 1dyz 0.006597 -0.094572 -0.000353 -0.050900 0.024119 -0.050252 5Cl 1dx2y2 -0.031710 0.002942 0.032321 0.026202 0.144862 -0.024645 5Cl 1dxy 0.050816 0.017736 0.013380 -0.046263 -0.016289 -0.142372 5Cl 2dz2 0.165128 0.059677 -0.020171 0.024391 0.031730 0.041209 5Cl 2dxz -0.139459 0.034714 -0.006062 -0.000963 -0.032798 -0.027421 5Cl 2dyz 0.082859 -0.016623 0.015597 -0.000364 0.002134 0.029418 5Cl 2dx2y2 -0.139945 -0.011946 0.016706 -0.026912 -0.063757 -0.010767 5Cl 2dxy 0.249295 0.030445 -0.002888 0.047818 0.031247 0.082177 5Cl 1f0 0.020872 -0.015870 0.005298 -0.029244 -0.025151 -0.032202 5Cl 1f+1 0.002457 0.061188 -0.029495 0.013769 -0.009997 -0.010130 5Cl 1f-1 0.003333 -0.041792 -0.000791 -0.008025 0.002838 0.008172 5Cl 1f+2 -0.003663 0.011664 -0.023525 0.013681 0.027161 0.017694 5Cl 1f-2 0.021516 -0.034679 0.000641 -0.024288 -0.028101 -0.045838 5Cl 1f+3 0.000650 -0.007967 -0.022495 0.000041 -0.013369 0.011081 5Cl 1f-3 0.039647 -0.018332 0.006303 0.031787 0.040070 0.051104 108 109 110 111 112 113 1.58902 1.58950 1.66332 1.67693 1.67742 1.70077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000014 0.000081 -0.000027 0.000048 0.000093 -0.004001 0Fe 2s -0.000014 -0.000007 -0.000018 0.000157 0.000105 -0.015623 0Fe 3s -0.000215 0.001104 -0.000397 0.000921 0.001453 -0.080907 0Fe 4s 0.000376 -0.001065 0.000705 -0.003258 -0.003293 0.298333 0Fe 5s 0.000894 0.001794 -0.007767 0.048832 0.043082 -4.708896 0Fe 6s -0.000473 0.000975 -0.000174 -0.000171 0.000853 0.046106 0Fe 1pz 0.004009 0.001480 0.000028 -0.000089 0.000341 0.026897 0Fe 1px 0.177119 -0.029417 0.000991 -0.000618 0.000400 -0.001003 0Fe 1py 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-0.000049 0.000417 0.000044 -0.022497 0Fe 1f+1 0.013454 -0.001283 -0.000101 0.004038 -0.000982 0.001138 0Fe 1f-1 -0.002988 -0.012181 -0.000026 0.000761 0.003917 -0.000568 0Fe 1f+2 0.003960 0.027305 -0.000617 -0.000764 -0.002715 0.000110 0Fe 1f-2 -0.026661 0.004710 -0.000285 -0.002500 0.000378 -0.000333 0Fe 1f+3 -0.000245 0.000712 0.023567 0.000933 -0.000288 -0.000018 0Fe 1f-3 -0.000734 -0.000248 -0.000130 -0.000181 0.000041 0.013830 1N 1s -0.000108 -0.000137 -0.000033 0.000347 0.000048 -0.043301 1N 2s -0.000359 -0.000445 -0.000095 0.001064 0.000100 -0.134990 1N 3s 0.003463 0.003979 0.000231 -0.005695 0.001709 0.844114 1N 4s -0.008601 -0.008808 -0.000358 0.010987 -0.003314 -1.742962 1N 5s 0.003512 -0.005355 0.007959 -0.040458 -0.043913 3.514086 1N 1pz -0.006700 -0.002073 0.000034 -0.000610 -0.000714 0.108093 1N 1px -0.261284 0.043646 -0.001756 0.019550 -0.004281 -0.001417 1N 1py 0.043360 0.260361 0.000572 0.004916 0.021830 0.001170 1N 2pz 0.007852 0.004541 -0.000776 0.002492 0.005596 -0.121873 1N 2px 0.135349 -0.022988 0.001942 -0.042521 0.008997 0.002112 1N 2py -0.022353 -0.135119 -0.000633 -0.009769 -0.044309 -0.001559 1N 3pz 0.003936 0.000658 0.007552 -0.045672 -0.039078 4.626019 1N 3px 0.315143 -0.051529 0.007401 -0.014710 0.004672 -0.100623 1N 3py -0.051874 -0.313459 -0.000134 -0.004500 -0.022770 0.053927 1N 1dz2 -0.000361 -0.000082 -0.000006 -0.000071 0.000152 -0.005949 1N 1dxz -0.007781 0.001588 0.000180 -0.003842 0.000799 0.000199 1N 1dyz 0.001115 0.008122 -0.000019 -0.000862 -0.003938 -0.000152 1N 1dx2y2 0.002290 0.012663 0.000008 -0.000120 -0.000856 0.000053 1N 1dxy -0.012668 0.001844 0.000001 -0.000805 0.000250 0.000050 1N 2dz2 0.008457 0.001498 0.001950 -0.009541 -0.008696 0.728715 1N 2dxz 0.233591 -0.031334 0.003515 -0.025333 0.006225 -0.028296 1N 2dyz -0.044606 -0.223640 -0.000227 -0.006486 -0.028262 0.014972 1N 2dx2y2 0.046547 0.319995 0.000096 -0.000979 -0.005804 0.000452 1N 2dxy -0.312401 0.054985 -0.000512 -0.004731 0.001125 0.000372 1N 1f0 0.000768 0.000409 -0.000045 0.000181 0.000256 -0.006819 1N 1f+1 0.009397 -0.001527 0.000033 0.000298 -0.000077 0.000373 1N 1f-1 -0.001557 -0.009343 0.000004 0.000044 0.000307 -0.000202 1N 1f+2 -0.000149 0.000792 -0.000042 -0.000093 -0.000350 0.000053 1N 1f-2 -0.000173 0.000294 0.000011 -0.000366 0.000086 -0.000050 1N 1f+3 -0.000088 0.000099 0.001461 0.000071 -0.000028 -0.000110 1N 1f-3 -0.000007 -0.000158 -0.000007 -0.000029 -0.000018 0.001530 2O 1s -0.000019 -0.000005 0.000023 -0.000142 -0.000101 0.015878 2O 2s -0.000029 0.000002 0.000052 -0.000342 -0.000222 0.040272 2O 3s -0.000657 -0.000608 0.000154 -0.000334 -0.001061 -0.029480 2O 4s 0.004338 0.003324 -0.002676 0.013435 0.014017 -1.162309 2O 5s -0.002404 0.002911 0.004465 -0.032534 -0.020560 3.810183 2O 1pz 0.000064 0.000070 0.000124 -0.001119 -0.000254 0.097454 2O 1px 0.009231 -0.001534 0.000888 -0.018366 0.004090 -0.002180 2O 1py -0.001508 -0.009384 -0.000042 -0.004061 -0.018458 0.001068 2O 2pz 0.003985 0.003192 -0.001421 0.006231 0.008053 -0.441254 2O 2px 0.039329 -0.006554 0.000648 0.001430 -0.000457 0.010017 2O 2py -0.006576 -0.039268 -0.000022 0.000336 0.001151 -0.005190 2O 3pz -0.000579 0.001651 0.000969 -0.007827 -0.004620 1.107962 2O 3px -0.041331 0.006677 -0.003330 0.041681 -0.008996 -0.025800 2O 3py 0.006673 0.041118 0.000127 0.009014 0.043032 0.013544 2O 1dz2 -0.000063 -0.000019 0.000007 -0.000020 -0.000096 0.006102 2O 1dxz -0.001501 0.000246 -0.000116 0.001347 -0.000300 -0.000252 2O 1dyz 0.000250 0.001507 0.000004 0.000294 0.001395 0.000135 2O 1dx2y2 0.000027 -0.000059 0.000002 -0.000070 -0.000169 -0.000000 2O 1dxy -0.000016 -0.000038 0.000002 -0.000149 0.000002 -0.000002 2O 2dz2 0.014218 0.005616 -0.000127 0.000889 0.000044 0.119414 2O 2dxz 0.296068 -0.056845 -0.000325 0.032247 -0.006655 -0.005418 2O 2dyz -0.043536 -0.305400 -0.000036 0.006504 0.031678 0.003007 2O 2dx2y2 -0.059302 -0.324943 -0.000147 -0.001061 -0.002339 -0.000182 2O 2dxy 0.334157 -0.046581 0.000613 -0.002976 0.000417 -0.000562 2O 1f0 -0.000001 0.000103 -0.000027 0.000098 0.000139 0.006426 2O 1f+1 -0.002954 0.000607 -0.000057 0.001236 -0.000277 -0.000332 2O 1f-1 0.000389 0.003093 0.000017 0.000282 0.001307 0.000198 2O 1f+2 0.000626 0.003181 0.000004 -0.000083 -0.000146 0.000012 2O 1f-2 -0.003271 0.000412 -0.000010 -0.000091 -0.000038 0.000007 2O 1f+3 -0.000021 0.000097 0.000021 0.000000 -0.000005 -0.000005 2O 1f-3 -0.000091 -0.000030 -0.000000 -0.000003 -0.000001 0.000008 3Cl 1s 0.002470 0.014956 -0.000004 -0.000049 -0.000211 0.001112 3Cl 2s 0.001316 0.007964 -0.000001 -0.000030 -0.000146 0.000254 3Cl 3s -0.018319 -0.110918 0.000029 0.000361 0.001539 -0.008393 3Cl 4s 0.116855 0.707517 -0.000148 -0.002056 -0.008531 0.057277 3Cl 5s -0.261564 -1.581827 0.000268 0.003645 0.014012 -0.152560 3Cl 1pz -0.004438 -0.026058 0.000181 0.000257 0.001151 0.010519 3Cl 1px -0.006107 0.001485 0.007852 0.004555 -0.000960 -0.000251 3Cl 1py -0.002662 -0.016264 -0.000043 0.000157 -0.000221 -0.028668 3Cl 2pz -0.003507 -0.020426 0.000201 0.000454 0.001873 0.009414 3Cl 2px -0.005919 0.001391 0.009438 0.005814 -0.001217 -0.000212 3Cl 2py 0.001226 0.007265 -0.000048 0.000034 -0.000864 -0.030846 3Cl 3pz 0.016851 0.098132 -0.000975 -0.002145 -0.008835 -0.045489 3Cl 3px 0.028540 -0.006680 -0.044993 -0.027573 0.005783 0.001050 3Cl 3py -0.005329 -0.031446 0.000223 -0.000175 0.004095 0.148730 3Cl 4pz -0.003053 -0.016033 0.000649 0.002767 0.010072 0.002681 3Cl 4px -0.016826 0.003461 0.034058 0.023367 -0.004926 -0.000098 3Cl 4py 0.032946 0.198622 -0.000129 -0.000700 -0.006129 -0.090435 3Cl 5pz 0.059203 0.353440 0.000104 -0.007266 -0.026684 0.036807 3Cl 5px 0.040184 -0.012856 -0.000591 -0.033907 0.008141 -0.000555 3Cl 5py 0.100248 0.607963 -0.000165 0.000829 0.003024 0.040310 3Cl 1dz2 -0.051866 -0.348370 0.020554 -0.097142 -0.510249 -0.509862 3Cl 1dxz 0.142908 -0.015998 0.659342 0.303702 -0.037922 0.027513 3Cl 1dyz -0.020040 -0.079228 0.003230 0.106094 0.478276 -0.085721 3Cl 1dx2y2 -0.039521 -0.208846 -0.010255 0.118045 0.576410 0.274273 3Cl 1dxy -0.290193 0.050736 0.152898 0.046740 -0.021819 -0.000648 3Cl 2dz2 0.044517 0.294374 -0.015660 0.073769 0.389789 0.439041 3Cl 2dxz -0.102195 0.013365 -0.503839 -0.236625 0.029809 -0.022611 3Cl 2dyz -0.016481 -0.124135 -0.002500 -0.082480 -0.371632 0.079188 3Cl 2dx2y2 0.059429 0.339352 0.007871 -0.092916 -0.453051 -0.195538 3Cl 2dxy 0.161993 -0.025833 -0.118519 -0.036469 0.016734 0.000109 3Cl 1f0 -0.012095 -0.081172 0.000095 0.001902 0.006934 -0.003696 3Cl 1f+1 0.023610 -0.003005 0.001866 0.007382 -0.001269 0.001065 3Cl 1f-1 -0.010307 -0.072052 0.000217 -0.007670 -0.031756 0.041229 3Cl 1f+2 -0.015856 -0.092420 0.000190 0.003505 0.014673 0.021273 3Cl 1f-2 0.050224 -0.008401 0.003734 -0.012789 0.003697 -0.001660 3Cl 1f+3 0.002664 -0.002095 0.003726 -0.028498 0.006315 0.000034 3Cl 1f-3 0.018941 0.107825 -0.000145 0.004110 0.019257 -0.000296 4Cl 1s 0.011710 -0.009634 0.000062 0.000145 0.000079 0.001132 4Cl 2s 0.006223 -0.005162 0.000035 0.000086 0.000051 0.000294 4Cl 3s -0.086842 0.071436 -0.000462 -0.001047 -0.000576 -0.008539 4Cl 4s 0.554088 -0.455326 0.003011 0.005209 0.003012 0.058036 4Cl 5s -1.238436 1.016864 -0.006805 -0.005397 -0.004899 -0.153438 4Cl 1pz -0.019905 0.016252 0.000066 -0.000757 -0.000397 0.010797 4Cl 1px 0.009176 -0.011662 -0.003735 0.000641 -0.001890 0.024287 4Cl 1py 0.009676 -0.000321 0.006851 -0.001105 0.003100 0.014212 4Cl 2pz -0.015363 0.012531 0.000286 -0.001333 -0.000514 0.009780 4Cl 2px -0.006915 0.001504 -0.004643 0.000633 -0.002548 0.025942 4Cl 2py 0.000490 0.007117 0.008224 -0.001635 0.003956 0.015201 4Cl 3pz 0.073815 -0.060244 -0.001170 0.006166 0.002467 -0.047240 4Cl 3px 0.030707 -0.005370 0.021963 -0.002920 0.012015 -0.125211 4Cl 3py -0.003713 -0.033112 -0.039093 0.007740 -0.018704 -0.073312 4Cl 4pz -0.010126 0.008233 0.001460 -0.007407 -0.002317 0.004290 4Cl 4px -0.140997 0.103702 -0.017191 0.001718 -0.010689 0.075320 4Cl 4py -0.067539 0.077034 0.029090 -0.007524 0.015991 0.043773 4Cl 5pz 0.278289 -0.226775 0.001559 0.027579 0.009493 0.036394 4Cl 5px -0.402006 0.356957 -0.001651 -0.000748 0.017522 -0.035465 4Cl 5py -0.255621 0.163838 -0.002639 0.012398 -0.028354 -0.019492 4Cl 1dz2 -0.268065 0.227354 -0.039386 0.507964 0.152619 -0.505267 4Cl 1dxz 0.104555 0.014573 -0.346880 0.416475 -0.001871 0.092364 4Cl 1dyz -0.054009 -0.112807 0.573084 0.201269 0.297068 0.026250 4Cl 1dx2y2 0.244454 0.133598 0.117478 0.266898 0.117750 -0.134370 4Cl 1dxy 0.047537 -0.230178 -0.105806 0.491287 0.132333 -0.224655 4Cl 2dz2 0.226945 -0.191945 0.029970 -0.390662 -0.117554 0.436275 4Cl 2dxz 0.049916 -0.111859 0.266387 -0.323133 0.002403 -0.082926 4Cl 2dyz 0.108835 0.023938 -0.437019 -0.154832 -0.230585 -0.025485 4Cl 2dx2y2 -0.226358 -0.001386 -0.091245 -0.208542 -0.091769 0.095121 4Cl 2dxy -0.175895 0.251444 0.081409 -0.384346 -0.103702 0.158705 4Cl 1f0 -0.061952 0.051276 0.001249 -0.011804 -0.003547 0.001121 4Cl 1f+1 0.056473 -0.031592 0.000242 -0.024027 -0.011880 -0.035660 4Cl 1f-1 0.012952 -0.039663 0.004010 -0.014909 0.002571 -0.022355 4Cl 1f+2 0.010243 -0.063556 0.000644 0.011795 -0.008559 -0.008531 4Cl 1f-2 0.078618 -0.030352 -0.000840 0.006687 0.009486 -0.018461 4Cl 1f+3 -0.000390 -0.004661 0.003680 0.009356 -0.027154 -0.001574 4Cl 1f-3 0.085806 -0.067570 0.001568 -0.014012 -0.004182 -0.003805 5Cl 1s -0.014187 -0.005387 -0.000034 -0.000118 0.000044 0.001190 5Cl 2s -0.007542 -0.002903 -0.000004 -0.000043 0.000004 0.000318 5Cl 3s 0.105209 0.039940 0.000256 0.000859 -0.000308 -0.008980 5Cl 4s -0.671203 -0.254313 -0.001819 -0.004717 0.001132 0.061099 5Cl 5s 1.500523 0.567733 0.004407 0.006640 0.000847 -0.161489 5Cl 1pz 0.024578 0.009233 -0.000256 0.000565 -0.000527 0.009774 5Cl 1px 0.011343 0.007828 -0.003611 0.001672 0.001438 -0.024838 5Cl 1py -0.009340 0.002749 -0.006667 0.001860 0.002320 0.014680 5Cl 2pz 0.018207 0.006786 -0.000600 0.001156 -0.000914 0.008843 5Cl 2px -0.007905 0.000662 -0.004399 0.001814 0.002038 -0.026378 5Cl 2py 0.001826 0.006846 -0.007935 0.002684 0.002856 0.015676 5Cl 3pz -0.087662 -0.032720 0.002562 -0.005232 0.004255 -0.042575 5Cl 3px 0.034910 -0.004085 0.020849 -0.008668 -0.009535 0.127354 5Cl 3py -0.007080 -0.032339 0.037842 -0.012602 -0.013611 -0.075615 5Cl 4pz 0.004754 0.001491 -0.002772 0.006793 -0.005072 0.002104 5Cl 4px -0.167386 -0.052544 -0.015962 0.006021 0.008627 -0.075011 5Cl 4py 0.089197 0.051353 -0.028146 0.012177 0.011494 0.044897 5Cl 5pz -0.357041 -0.134964 -0.001218 -0.021914 0.018029 0.039833 5Cl 5px -0.479624 -0.204036 -0.000643 -0.008528 -0.019178 0.036474 5Cl 5py 0.296102 0.073760 0.002356 -0.023183 -0.018553 -0.020812 5Cl 1dz2 0.330416 0.125051 0.013858 -0.359660 0.336145 -0.515742 5Cl 1dxz 0.063015 -0.049206 -0.356207 0.400559 -0.186524 -0.050532 5Cl 1dyz 0.021284 -0.114610 -0.574148 -0.043321 0.346279 0.035970 5Cl 1dx2y2 -0.192712 0.209365 -0.099538 -0.206329 0.220923 -0.130896 5Cl 1dxy 0.119359 0.206467 -0.082021 0.389079 -0.340936 0.232660 5Cl 2dz2 -0.267329 -0.101246 -0.009752 0.275265 -0.258705 0.444660 5Cl 2dxz 0.111169 0.095722 0.273525 -0.311146 0.144611 0.045704 5Cl 2dyz -0.107428 0.048962 0.437963 0.032471 -0.268688 -0.031779 5Cl 2dx2y2 0.209489 -0.079743 0.076729 0.161828 -0.172070 0.091723 5Cl 2dxy -0.244064 -0.183400 0.063404 -0.304366 0.265757 -0.164147 5Cl 1f0 0.081948 0.029940 -0.000640 0.007325 -0.005886 0.003631 5Cl 1f+1 0.053492 0.005475 0.002289 -0.020223 0.021827 0.032835 5Cl 1f-1 -0.019877 -0.033515 -0.002914 0.014565 -0.005071 -0.019902 5Cl 1f+2 -0.033561 -0.057043 -0.001071 -0.013614 -0.005798 -0.010857 5Cl 1f-2 0.090999 0.008211 -0.000190 0.001339 -0.011310 0.020523 5Cl 1f+3 -0.001835 0.001437 0.004644 0.019075 0.020111 0.001608 5Cl 1f-3 -0.098678 -0.036497 -0.001899 0.009848 -0.009779 -0.002354 114 115 116 117 118 119 1.70762 1.73212 1.73249 1.79021 1.79464 1.79643 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000003 -0.000027 -0.000064 0.009319 -0.001030 -0.000074 0Fe 2s 0.000004 0.000183 0.000134 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0.000454 -0.000383 -0.287548 0.037689 0.002577 2O 4s 0.000618 0.007553 0.009768 0.735899 -0.112931 -0.013848 2O 5s 0.001643 -0.036249 -0.024650 5.224769 -0.640529 -0.017543 2O 1pz 0.000012 -0.001386 -0.000190 0.247906 -0.032213 -0.001794 2O 1px -0.000389 -0.019480 0.013451 -0.005101 0.003296 -0.036514 2O 1py -0.000011 -0.013782 -0.019328 0.006532 0.036340 0.002931 2O 2pz 0.000669 0.002043 0.005063 0.986876 -0.137699 -0.012618 2O 2px -0.000163 -0.004736 0.002680 -0.021568 0.006428 -0.041948 2O 2py 0.000158 -0.002492 -0.003622 0.016760 0.040957 0.002966 2O 3pz 0.000869 -0.010611 -0.005389 1.951852 -0.245209 -0.008826 2O 3px 0.000226 -0.014931 0.011531 -0.046467 0.004826 0.000387 2O 3py -0.000733 -0.011868 -0.017056 0.023701 -0.004758 -0.000862 2O 1dz2 0.000000 -0.000026 -0.000066 -0.001099 0.000300 0.000202 2O 1dxz 0.000019 0.000561 -0.000333 -0.000048 -0.000321 0.003894 2O 1dyz -0.000020 0.000348 0.000471 -0.000450 -0.003935 -0.000298 2O 1dx2y2 0.000001 0.000184 0.000287 -0.000023 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0.115881 -0.141703 -0.205407 -0.020230 3Cl 5px 0.018893 0.031399 -0.024919 0.003477 0.010533 -0.112182 3Cl 5py 0.001014 0.256187 0.361182 -0.096126 -0.173394 -0.014966 3Cl 1dz2 -0.004931 0.143180 0.153658 0.216213 -0.445260 -0.041927 3Cl 1dxz -0.146561 0.651106 -0.476305 -0.008220 0.028038 -0.266550 3Cl 1dyz 0.013127 0.064741 0.100270 -0.375859 -0.175962 -0.027973 3Cl 1dx2y2 0.004212 -0.164431 -0.201158 -0.148427 -0.317743 -0.020062 3Cl 1dxy 0.654761 -0.171813 0.113152 0.012456 0.032535 -0.428407 3Cl 2dz2 0.004009 -0.096082 -0.095102 -0.192282 0.389759 0.037378 3Cl 2dxz 0.114104 -0.546345 0.400471 0.007068 -0.026700 0.252403 3Cl 2dyz -0.010593 -0.097937 -0.146014 0.360042 0.220624 0.031021 3Cl 2dx2y2 -0.003207 0.196036 0.250358 0.125210 0.235854 0.013899 3Cl 2dxy -0.518106 0.151986 -0.098996 -0.011699 -0.031973 0.411560 3Cl 1f0 0.000309 -0.028560 -0.035868 -0.063503 0.095993 0.006977 3Cl 1f+1 0.007386 -0.041887 0.031214 0.003693 -0.001574 0.013071 3Cl 1f-1 0.000448 -0.032860 -0.041695 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-0.009902 4Cl 3pz 0.001222 -0.036387 0.002183 0.043487 -0.016386 0.017765 4Cl 3px 0.091465 0.148842 0.022597 -0.013555 -0.068166 0.156607 4Cl 3py -0.158420 0.080260 -0.068719 -0.015495 -0.106133 0.049573 4Cl 4pz -0.001249 -0.000907 0.001482 -0.037662 0.014260 -0.012626 4Cl 4px -0.061137 -0.045423 -0.016547 0.014618 0.021273 -0.057754 4Cl 4py 0.108358 -0.023553 0.037482 0.011854 0.043549 -0.017198 4Cl 5pz -0.003701 -0.143715 0.016099 -0.105369 0.133395 -0.178414 4Cl 5px 0.000909 0.387610 -0.055746 0.059724 -0.142539 0.082231 4Cl 5py 0.022160 0.222049 0.014130 0.043224 0.029621 0.118119 4Cl 1dz2 0.004829 -0.219752 -0.007647 0.288087 0.195277 -0.350982 4Cl 1dxz 0.089857 0.059028 -0.422206 0.274896 -0.239224 0.084452 4Cl 1dyz -0.128231 0.110537 0.689671 0.209230 0.122310 0.215294 4Cl 1dx2y2 0.563785 -0.159264 -0.162395 0.067345 0.210567 0.362188 4Cl 1dxy -0.339326 -0.215576 0.105125 0.053783 -0.362944 0.130610 4Cl 2dz2 -0.005263 0.142404 0.009854 -0.256891 -0.169948 0.310142 4Cl 2dxz -0.072590 -0.115578 0.362819 -0.257286 0.252212 -0.115977 4Cl 2dyz 0.099053 -0.130177 -0.575089 -0.194372 -0.101093 -0.223906 4Cl 2dx2y2 -0.445452 0.186593 0.139806 -0.061514 -0.223916 -0.317988 4Cl 2dxy 0.272688 0.267780 -0.100683 -0.046089 0.313802 -0.077496 4Cl 1f0 -0.001933 0.051720 0.002329 -0.083394 -0.044267 0.077875 4Cl 1f+1 -0.001836 -0.045323 0.026474 0.072723 0.086601 -0.131751 4Cl 1f-1 0.004614 -0.030434 -0.041148 0.036400 0.038204 -0.085526 4Cl 1f+2 0.009866 -0.020634 -0.081523 -0.012395 -0.024656 -0.090090 4Cl 1f-2 -0.003952 -0.019957 0.048430 0.000982 0.101199 -0.066179 4Cl 1f+3 -0.006632 0.000904 0.027114 -0.005170 -0.048327 -0.038847 4Cl 1f-3 0.002811 -0.029770 0.003914 -0.042863 0.132888 -0.180011 5Cl 1s 0.000294 0.004201 -0.008842 -0.001985 0.001520 0.002569 5Cl 2s 0.000260 0.002402 -0.005003 -0.001492 0.000455 0.000662 5Cl 3s -0.002163 -0.031361 0.066019 0.014755 -0.011658 -0.019802 5Cl 4s 0.012234 0.198811 -0.419303 -0.088545 0.090574 0.159211 5Cl 5s -0.023708 -0.477717 1.010896 0.221383 -0.250475 -0.443787 5Cl 1pz -0.000148 -0.004445 0.011040 -0.007652 0.000821 -0.000030 5Cl 1px -0.017130 -0.008373 0.033583 -0.000829 -0.010465 -0.035498 5Cl 1py -0.028945 0.019304 -0.013261 0.002163 0.019516 0.014453 5Cl 2pz -0.000012 -0.002648 0.008261 -0.009143 0.002144 0.001906 5Cl 2px -0.019306 -0.005896 0.029199 -0.001744 -0.008729 -0.033859 5Cl 2py -0.032474 0.018895 -0.010217 0.002843 0.019678 0.013068 5Cl 3pz 0.000136 0.013834 -0.041281 0.045280 -0.009957 -0.008476 5Cl 3px 0.092960 0.029605 -0.144162 0.008323 0.043962 0.167372 5Cl 3py 0.157281 -0.092306 0.051073 -0.013846 -0.097051 -0.065123 5Cl 4pz 0.000447 0.003336 0.003243 -0.039196 0.010278 0.008311 5Cl 4px -0.062791 -0.000983 0.047480 -0.011078 -0.012194 -0.062263 5Cl 4py -0.107276 0.043220 -0.008945 0.011067 0.039786 0.023728 5Cl 5pz 0.005005 0.072759 -0.142246 -0.114013 0.108914 0.199216 5Cl 5px -0.000091 0.180029 -0.336822 -0.059799 0.121954 0.098275 5Cl 5py -0.021316 -0.062737 0.213745 0.046452 0.046505 -0.116232 5Cl 1dz2 -0.002298 0.102344 -0.202187 0.261755 0.157080 0.385614 5Cl 1dxz 0.074808 0.409032 0.092248 -0.295999 0.222869 0.065239 5Cl 1dyz 0.117143 0.600750 0.336365 0.214654 0.166892 -0.191868 5Cl 1dx2y2 -0.573630 -0.117147 -0.205296 0.080426 0.251971 -0.322356 5Cl 1dxy -0.335701 -0.194002 0.160764 -0.064323 0.335921 0.184658 5Cl 2dz2 0.002596 -0.071321 0.135560 -0.232382 -0.138676 -0.342485 5Cl 2dxz -0.061694 -0.375764 -0.014295 0.277633 -0.232094 -0.104852 5Cl 2dyz -0.090479 -0.486102 -0.319346 -0.200552 -0.145806 0.205216 5Cl 2dx2y2 0.453874 0.086348 0.220138 -0.073255 -0.257494 0.278848 5Cl 2dxy 0.269207 0.203349 -0.210493 0.054335 -0.295551 -0.124679 5Cl 1f0 0.002190 -0.020719 0.050650 -0.090110 -0.039363 -0.097698 5Cl 1f+1 -0.003972 -0.046253 0.022871 -0.061682 -0.065857 -0.125791 5Cl 1f-1 -0.004720 -0.032979 -0.041771 0.034984 0.016918 0.084913 5Cl 1f+2 -0.011996 -0.065821 -0.047177 -0.009978 -0.034517 0.095994 5Cl 1f-2 -0.004480 -0.052473 0.006160 -0.002219 -0.098185 -0.097405 5Cl 1f+3 -0.008666 -0.030154 -0.013025 0.004204 0.052094 -0.024814 5Cl 1f-3 -0.002292 0.013180 -0.024653 -0.043797 0.101400 0.190526 120 121 122 123 124 125 1.84032 1.84091 1.84102 1.85418 1.89612 1.89756 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.002205 -0.004616 0.006184 -0.017458 0.000261 -0.000141 0Fe 2s 0.000605 0.001009 -0.001296 -0.003005 0.000150 -0.000044 0Fe 3s -0.029200 -0.061581 0.082635 -0.247274 0.003858 -0.002020 0Fe 4s 0.046011 0.097528 -0.127209 0.233524 -0.005468 0.002605 0Fe 5s -0.363324 -0.783145 0.983491 -0.187174 0.023545 -0.012480 0Fe 6s 0.023593 0.048572 -0.059173 -0.100565 -0.001433 0.000405 0Fe 1pz -0.022502 -0.045984 0.057239 0.043671 0.000533 -0.001056 0Fe 1px 0.018842 0.001896 0.006087 -0.000360 -0.002851 -0.051179 0Fe 1py -0.005518 0.013218 0.012270 0.001511 -0.049032 0.002531 0Fe 2pz 0.084594 0.173029 -0.215015 -0.178981 -0.001965 0.004130 0Fe 2px -0.075322 -0.007372 -0.024661 0.001515 0.011477 0.205921 0Fe 2py 0.022020 -0.053011 -0.048928 -0.006118 0.197246 -0.010178 0Fe 3pz -0.110083 -0.230744 0.284147 0.286995 0.002627 -0.006233 0Fe 3px 0.189078 0.013098 0.068781 -0.001329 -0.019356 -0.349507 0Fe 3py -0.053515 0.143943 0.118622 0.010841 -0.335966 0.017278 0Fe 1dz2 0.003830 0.010860 -0.012910 -0.005713 -0.001049 0.001464 0Fe 1dxz -0.021329 -0.000893 -0.008258 -0.000085 0.002351 0.036087 0Fe 1dyz 0.005654 -0.018695 -0.012580 -0.000038 0.036090 -0.001909 0Fe 1dx2y2 0.000638 0.000346 -0.000153 -0.000516 0.010460 -0.001207 0Fe 1dxy -0.000546 0.000279 0.000172 -0.000058 -0.000226 0.012332 0Fe 2dz2 -0.016470 -0.036524 0.045913 -0.007644 0.002152 -0.003362 0Fe 2dxz 0.030956 0.001539 0.010411 0.000747 -0.004179 -0.076921 0Fe 2dyz -0.008527 0.024255 0.017902 -0.000531 -0.075781 0.004677 0Fe 2dx2y2 0.007027 -0.024900 -0.017653 -0.000210 0.013243 0.000899 0Fe 2dxy -0.027745 -0.001134 -0.011679 -0.000398 0.002159 0.011888 0Fe 3dz2 -0.065351 -0.120046 0.157843 -0.250064 -0.000775 0.008578 0Fe 3dxz -0.206339 0.004670 -0.086925 0.006400 0.012168 0.258088 0Fe 3dyz 0.057249 -0.172659 -0.111879 -0.004075 0.255335 -0.016931 0Fe 3dx2y2 -0.076164 0.263210 0.184541 0.002473 -0.096826 -0.000257 0Fe 3dxy 0.298172 0.010466 0.123346 0.004273 -0.008891 -0.089876 0Fe 4pz 0.415951 0.968718 -1.213707 0.867217 -0.025696 0.018162 0Fe 4px -1.378639 -0.063795 -0.532115 -0.039303 0.022173 0.444176 0Fe 4py 0.375325 -1.155884 -0.833741 -0.010615 0.449273 -0.022927 0Fe 4dz2 0.036152 0.053344 -0.067422 0.050321 -0.009161 0.010973 0Fe 4dxz 0.259202 0.005529 0.110162 0.002237 0.030293 0.347063 0Fe 4dyz -0.074548 0.249500 0.157281 0.015397 0.374255 -0.011755 0Fe 4dx2y2 -0.009171 0.005739 0.001292 0.008414 0.465798 -0.031560 0Fe 4dxy -0.004485 -0.006054 -0.005902 -0.001455 0.015702 0.458399 0Fe 1f0 0.000523 0.002862 -0.003082 -0.011246 -0.000710 0.001870 0Fe 1f+1 -0.014198 -0.000721 -0.005865 0.000307 0.002288 0.036155 0Fe 1f-1 0.003652 -0.012371 -0.008974 -0.000284 0.035521 -0.001760 0Fe 1f+2 0.002234 -0.005956 -0.003909 0.000238 0.006312 -0.001575 0Fe 1f-2 -0.007582 0.000167 -0.002566 -0.000245 -0.000782 0.007877 0Fe 1f+3 0.000345 -0.000104 -0.000121 0.000056 0.000142 0.000013 0Fe 1f-3 0.001823 0.004621 -0.005756 0.006753 -0.000420 0.000355 1N 1s 0.004759 0.009376 -0.011935 0.006449 -0.000119 -0.000118 1N 2s 0.018088 0.035776 -0.045555 0.022693 -0.000469 -0.000337 1N 3s -0.332301 -0.664206 0.845168 -0.179446 0.008046 -0.000944 1N 4s 1.164849 2.326533 -2.957691 0.074110 -0.023531 0.011001 1N 5s 0.691406 1.418811 -1.804929 0.544981 -0.020926 0.014902 1N 1pz 0.033008 0.059619 -0.076583 -0.013067 0.003468 -0.008444 1N 1px 0.138891 0.001967 0.059415 0.002824 -0.022994 -0.408050 1N 1py -0.036486 0.117703 0.083266 -0.000796 -0.400387 0.022648 1N 2pz -0.734658 -1.466705 1.865774 0.069547 0.010985 -0.002864 1N 2px -0.152750 0.028294 -0.111136 -0.004662 0.024749 0.447447 1N 2py 0.036397 -0.157826 -0.080238 0.000328 0.438313 -0.024614 1N 3pz 0.080675 0.187749 -0.243516 0.769283 -0.014835 0.002895 1N 3px 0.644523 0.015042 0.269890 -0.006036 -0.015710 -0.304266 1N 3py -0.176119 0.571410 0.385274 0.023811 -0.282726 0.015680 1N 1dz2 0.000167 -0.000899 0.001026 -0.004200 0.000192 -0.000374 1N 1dxz 0.011027 0.000392 0.004607 0.000303 -0.000552 -0.007122 1N 1dyz -0.002869 0.009825 0.006619 0.000034 -0.007097 0.000290 1N 1dx2y2 -0.001423 0.004006 0.002614 -0.000092 -0.006669 0.000598 1N 1dxy 0.005365 -0.000035 0.002022 0.000113 -0.000188 -0.006191 1N 2dz2 0.378741 0.772529 -0.983996 0.214520 -0.017949 0.022261 1N 2dxz -0.050908 -0.028841 0.021062 -0.008485 0.020526 0.370803 1N 2dyz 0.016044 -0.018096 -0.040987 0.008044 0.360862 -0.022431 1N 2dx2y2 0.001727 0.000042 -0.000276 -0.001361 -0.063812 -0.005038 1N 2dxy 0.002339 0.001003 0.002201 0.000182 -0.010616 -0.049150 1N 1f0 -0.027186 -0.054513 0.069506 -0.007854 0.000809 -0.000875 1N 1f+1 -0.000517 0.003096 -0.004603 0.000452 -0.000410 -0.006242 1N 1f-1 -0.000188 -0.003556 0.001015 -0.000196 -0.006074 0.000277 1N 1f+2 -0.000917 0.003137 0.002231 0.000049 -0.000290 0.000259 1N 1f-2 0.003425 0.000125 0.001421 0.000076 0.000218 -0.000766 1N 1f+3 0.000107 0.000086 0.000115 -0.000001 -0.000028 -0.000306 1N 1f-3 0.001173 0.002126 -0.002771 -0.001179 0.000269 -0.000020 2O 1s 0.002066 0.004288 -0.005464 0.000523 -0.000077 0.000091 2O 2s 0.002511 0.005395 -0.006879 0.000283 -0.000128 0.000204 2O 3s 0.098134 0.197222 -0.251116 0.038473 -0.002407 0.001096 2O 4s -0.595261 -1.209850 1.541725 -0.329940 0.018095 -0.011773 2O 5s -0.716299 -1.385993 1.759604 0.658334 0.000564 -0.001972 2O 1pz -0.057324 -0.113172 0.143289 0.068081 0.000438 -0.000885 2O 1px 0.012112 0.003124 0.000862 -0.001240 -0.000411 -0.009739 2O 1py -0.003516 0.005820 0.008064 0.000714 -0.011529 0.000485 2O 2pz -0.489802 -0.991216 1.262000 -0.184068 0.012611 -0.007588 2O 2px 0.025416 0.022919 -0.022634 0.004412 0.002514 0.049957 2O 2py -0.010073 0.001780 0.023823 -0.000942 0.050551 -0.003052 2O 3pz -0.389481 -0.752279 0.956961 0.238299 0.000788 0.002842 2O 3px -0.235928 0.010498 -0.122559 -0.009436 0.014433 0.262177 2O 3py 0.061469 -0.224078 -0.134806 -0.000311 0.252413 -0.014712 2O 1dz2 0.002006 0.004603 -0.005780 0.000814 -0.000090 0.000106 2O 1dxz -0.005123 -0.000339 -0.001831 -0.000123 0.000057 0.001560 2O 1dyz 0.001422 -0.004288 -0.003141 -0.000097 0.001439 -0.000096 2O 1dx2y2 0.000112 0.000030 0.000070 -0.000011 -0.000981 0.000014 2O 1dxy -0.000096 0.000097 0.000046 0.000002 -0.000078 -0.000936 2O 2dz2 -0.315828 -0.614664 0.783430 0.113647 -0.000814 0.008663 2O 2dxz -0.142503 0.021623 -0.096135 -0.006622 0.019571 0.343551 2O 2dyz 0.034358 -0.151540 -0.075611 0.003125 0.333967 -0.019746 2O 2dx2y2 0.002151 0.003135 0.004200 0.000452 0.002555 -0.007795 2O 2dxy -0.002099 0.003184 0.001060 -0.000236 -0.006958 0.009135 2O 1f0 -0.025175 -0.050680 0.064390 -0.001001 0.000666 -0.000627 2O 1f+1 0.001804 0.002827 -0.003394 0.000070 -0.000349 -0.004543 2O 1f-1 -0.000826 -0.001267 0.002175 -0.000054 -0.004610 0.000178 2O 1f+2 -0.000085 0.000202 0.000189 -0.000037 -0.001597 0.000249 2O 1f-2 0.000424 0.000067 0.000090 0.000019 0.000079 -0.001613 2O 1f+3 0.000000 0.000006 0.000006 -0.000001 -0.000046 -0.000012 2O 1f-3 0.000045 0.000073 -0.000083 -0.000040 0.000016 -0.000046 3Cl 1s 0.003350 -0.010352 -0.007655 0.004262 -0.000301 0.000016 3Cl 2s 0.002325 -0.007337 -0.005305 0.003028 -0.001131 0.000059 3Cl 3s -0.025002 0.077112 0.057133 -0.031590 0.001486 -0.000083 3Cl 4s 0.149894 -0.448593 -0.342762 0.169622 0.037322 -0.001871 3Cl 5s -0.278147 0.791337 0.636030 -0.254265 -0.131832 0.005992 3Cl 1pz -0.004516 0.003534 0.011065 -0.004734 -0.012996 0.000541 3Cl 1px -0.004414 -0.000094 -0.002136 0.000007 -0.000474 -0.011749 3Cl 1py -0.013762 0.032649 0.032445 -0.026967 -0.004764 -0.000021 3Cl 2pz -0.004392 0.003696 0.010744 -0.005914 -0.009691 0.000358 3Cl 2px -0.005724 -0.000144 -0.002662 -0.000024 -0.000497 -0.010977 3Cl 2py -0.013786 0.032633 0.032770 -0.034247 0.001024 -0.000377 3Cl 3pz 0.022157 -0.020602 -0.054089 0.030086 0.048917 -0.001826 3Cl 3px 0.028788 0.000771 0.013384 0.000104 0.002506 0.054881 3Cl 3py 0.069775 -0.167364 -0.165679 0.171838 -0.003324 0.001776 3Cl 4pz -0.013611 0.054273 0.029700 -0.034424 0.027632 -0.001452 3Cl 4px -0.039305 -0.002087 -0.016784 -0.000479 -0.000722 0.004834 3Cl 4py -0.055266 0.149042 0.132620 -0.196247 0.040577 -0.003388 3Cl 5pz 0.044209 -0.419781 -0.069511 0.009815 -0.225191 0.006226 3Cl 5px 0.118539 0.012160 0.048207 0.003133 -0.013231 -0.339792 3Cl 5py 0.184801 -0.468167 -0.433295 0.289985 0.177889 -0.008803 3Cl 1dz2 -0.054281 0.053496 0.166611 -0.190466 -0.356586 0.019148 3Cl 1dxz 0.252224 0.010488 0.105743 0.000845 0.010513 -0.040202 3Cl 1dyz 0.018680 -0.776142 0.020136 0.103518 -0.267693 0.007034 3Cl 1dx2y2 -0.167443 0.295160 0.395847 -0.466563 0.012811 -0.000596 3Cl 1dxy 0.237962 0.023997 0.091129 0.005484 -0.018029 -0.434976 3Cl 2dz2 0.070309 -0.065339 -0.205102 0.202024 0.402420 -0.021196 3Cl 2dxz -0.247004 -0.011218 -0.103469 -0.001230 -0.010262 0.053260 3Cl 2dyz -0.037719 0.836248 0.021351 -0.106142 0.257157 -0.005409 3Cl 2dx2y2 0.196432 -0.365628 -0.463303 0.475253 0.046216 -0.002526 3Cl 2dxy -0.251890 -0.025297 -0.097796 -0.005576 0.020542 0.483109 3Cl 1f0 -0.002664 -0.181660 0.017529 0.102935 -0.023793 -0.005444 3Cl 1f+1 0.013616 0.002598 0.004618 0.000124 -0.013526 -0.129346 3Cl 1f-1 0.021542 0.026304 -0.068324 0.128619 0.301737 -0.019656 3Cl 1f+2 0.002314 -0.206383 0.009180 0.144498 -0.254584 0.012440 3Cl 1f-2 -0.082941 -0.005258 -0.034404 -0.000000 -0.015525 -0.056093 3Cl 1f+3 -0.091729 -0.007561 -0.036250 0.000575 0.004712 0.197899 3Cl 1f-3 -0.046125 0.107389 0.112371 -0.267417 0.145706 -0.011659 4Cl 1s 0.009089 0.005781 0.007651 0.004551 0.000224 0.000480 4Cl 2s 0.006412 0.004026 0.005464 0.003252 0.000713 0.001118 4Cl 3s -0.067773 -0.043139 -0.056985 -0.033760 -0.001244 -0.002914 4Cl 4s 0.401160 0.258411 0.330116 0.183205 -0.018418 -0.023536 4Cl 5s -0.727096 -0.476444 -0.578939 -0.281610 0.069487 0.102244 4Cl 1pz -0.009496 -0.007859 -0.002201 -0.004132 0.006493 0.009026 4Cl 1px 0.027183 0.023428 0.020145 0.025824 0.002442 -0.006674 4Cl 1py 0.019927 0.007856 0.009368 0.013875 -0.010859 0.004343 4Cl 2pz -0.009558 -0.007440 -0.002896 -0.005347 0.004383 0.005652 4Cl 2px 0.026991 0.024194 0.020291 0.032559 0.005029 -0.002002 4Cl 2py 0.020841 0.007108 0.008922 0.017518 -0.008825 0.006611 4Cl 3pz 0.048517 0.037436 0.016092 0.027005 -0.022166 -0.028674 4Cl 3px -0.136841 -0.122200 -0.104057 -0.162929 -0.023832 0.011208 4Cl 3py -0.105498 -0.036018 -0.045993 -0.087635 0.044776 -0.032355 4Cl 4pz -0.043201 -0.018327 -0.051516 -0.033352 -0.021264 -0.035460 4Cl 4px 0.109007 0.103106 0.096071 0.180682 0.016320 0.035688 4Cl 4py 0.096182 0.020816 0.038197 0.098559 0.010160 0.019850 4Cl 5pz 0.200740 0.046902 0.369107 0.028012 0.135192 0.188107 4Cl 5px -0.368979 -0.321425 -0.302475 -0.262055 0.230311 0.025604 4Cl 5py -0.302693 -0.098625 -0.127759 -0.153714 -0.203675 0.233117 4Cl 1dz2 -0.131665 -0.130131 -0.004349 -0.173708 0.197470 0.286038 4Cl 1dxz -0.146925 -0.066153 -0.659308 -0.108508 -0.122441 -0.217942 4Cl 1dyz -0.296490 0.177941 -0.296563 -0.057145 -0.112228 -0.089290 4Cl 1dx2y2 0.056558 0.279589 0.152499 0.237599 -0.322676 0.219448 4Cl 1dxy 0.405131 0.191623 0.094861 0.407640 0.188537 -0.105524 4Cl 2dz2 0.163433 0.159638 0.007874 0.187242 -0.223233 -0.324381 4Cl 2dxz 0.193263 0.091774 0.698405 0.113735 0.113316 0.212405 4Cl 2dyz 0.317741 -0.157967 0.318039 0.060424 0.118452 0.077099 4Cl 2dx2y2 -0.083887 -0.314053 -0.181622 -0.242103 0.374622 -0.217224 4Cl 2dxy -0.473507 -0.229771 -0.135987 -0.417808 -0.182242 0.161663 4Cl 1f0 0.056146 -0.015520 0.168701 0.103697 0.015725 0.016173 4Cl 1f+1 -0.029767 -0.050161 0.031403 -0.107068 0.193886 0.187901 4Cl 1f-1 -0.026624 -0.021647 0.023990 -0.063494 -0.006818 0.180255 4Cl 1f+2 0.016584 -0.048596 -0.120747 -0.077790 -0.118943 -0.099995 4Cl 1f-2 -0.091122 0.037284 -0.143834 -0.127486 -0.096429 -0.204365 4Cl 1f+3 0.064464 -0.060133 -0.028788 -0.001819 0.172538 -0.114446 4Cl 1f-3 -0.110780 -0.083811 -0.060284 -0.262561 -0.073711 -0.124118 5Cl 1s -0.012215 0.005192 -0.000988 0.004279 0.000118 -0.000499 5Cl 2s -0.008695 0.003599 -0.000633 0.003067 0.000570 -0.001210 5Cl 3s 0.091024 -0.038745 0.007415 -0.031721 -0.000525 0.003012 5Cl 4s -0.533413 0.232366 -0.049044 0.170846 -0.018209 0.025483 5Cl 5s 0.952228 -0.428846 0.102058 -0.258931 0.062702 -0.109444 5Cl 1pz 0.009944 -0.008127 0.005358 -0.004559 0.005641 -0.009309 5Cl 1px 0.034741 -0.021244 0.004971 -0.024710 -0.003180 -0.006357 5Cl 1py -0.021332 0.006738 -0.007617 0.013209 -0.011350 -0.002486 5Cl 2pz 0.010443 -0.007655 0.004873 -0.005952 0.003823 -0.005298 5Cl 2px 0.034978 -0.022023 0.004749 -0.031415 -0.005234 -0.001634 5Cl 2py -0.021731 0.005896 -0.008658 0.016838 -0.009500 -0.004817 5Cl 3pz -0.053910 0.038549 -0.023739 0.029969 -0.019510 0.027121 5Cl 3px -0.177788 0.111301 -0.023415 0.157148 0.024831 0.009638 5Cl 3py 0.110386 -0.029996 0.043239 -0.084168 0.048241 0.023259 5Cl 4pz 0.073164 -0.018308 -0.006019 -0.036955 -0.016179 0.042850 5Cl 4px 0.150710 -0.095323 0.010793 -0.175877 -0.010819 0.033281 5Cl 4py -0.097722 0.015430 -0.042382 0.095607 0.007674 -0.016965 5Cl 5pz -0.424674 0.041918 0.120683 0.029211 0.102002 -0.200381 5Cl 5px -0.475686 0.296465 -0.053051 0.249510 -0.233877 0.058918 5Cl 5py 0.315550 -0.081485 0.123778 -0.145098 -0.225476 -0.211421 5Cl 1dz2 0.059197 -0.122790 0.119997 -0.163770 0.172495 -0.326746 5Cl 1dxz -0.581203 0.069088 0.361015 0.121104 0.065976 -0.213264 5Cl 1dyz 0.427005 0.191987 -0.000732 -0.062217 -0.110815 0.096585 5Cl 1dx2y2 -0.138344 0.273709 0.049691 0.230037 -0.348564 -0.175287 5Cl 1dxy 0.356955 -0.182372 0.224347 -0.398659 -0.190067 -0.089690 5Cl 2dz2 -0.081803 0.148464 -0.139624 0.175935 -0.193082 0.366297 5Cl 2dxz 0.646709 -0.094730 -0.354844 -0.125852 -0.053892 0.203689 5Cl 2dyz -0.462312 -0.171780 -0.000153 0.065521 0.117578 -0.082747 5Cl 2dx2y2 0.176147 -0.304874 -0.050861 -0.233255 0.400072 0.168000 5Cl 2dxy -0.435544 0.215384 -0.243024 0.406084 0.188898 0.145503 5Cl 1f0 -0.159314 -0.016068 0.076241 0.111746 -0.004076 0.002591 5Cl 1f+1 0.019937 0.048203 -0.060895 0.090310 -0.179497 0.216501 5Cl 1f-1 -0.006454 -0.025200 0.037375 -0.054466 -0.020625 -0.190463 5Cl 1f+2 0.072110 -0.055006 -0.094105 -0.083299 -0.086605 0.099379 5Cl 1f-2 -0.174388 -0.036972 0.034492 0.143964 0.075833 -0.205815 5Cl 1f+3 0.028145 0.059922 0.060365 -0.002379 -0.190970 -0.088981 5Cl 1f-3 0.121731 -0.081844 0.040359 -0.253811 -0.053118 0.118969 126 127 128 129 130 131 1.92355 1.92399 1.97349 1.99680 2.01428 2.01453 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000161 0.000110 0.024721 -0.000061 -0.001743 0.000881 0Fe 2s -0.000111 0.000059 0.017702 -0.000059 -0.001837 0.000919 0Fe 3s -0.002416 0.001618 0.371537 -0.000948 -0.027213 0.013733 0Fe 4s 0.003033 -0.002586 -0.592563 0.001615 0.044205 -0.022018 0Fe 5s 0.002498 0.015300 3.244836 -0.007092 -0.069673 0.025927 0Fe 6s 0.002007 -0.001127 -0.133167 0.000582 0.026424 -0.013220 0Fe 1pz 0.001008 -0.001576 -0.032245 0.000081 0.003229 -0.001745 0Fe 1px -0.008667 -0.064248 0.001014 -0.000220 -0.004105 -0.009582 0Fe 1py -0.065779 0.009055 -0.000297 -0.000010 -0.009078 0.003748 0Fe 2pz -0.004079 0.006518 0.151611 -0.000365 -0.013632 0.007280 0Fe 2px 0.035141 0.260529 -0.004547 0.000880 0.015863 0.036885 0Fe 2py 0.266684 -0.036699 0.001423 0.000034 0.034790 -0.014384 0Fe 3pz 0.006916 -0.012485 -0.438196 0.000912 0.027112 -0.013898 0Fe 3px -0.062087 -0.459938 0.011641 -0.001567 -0.022524 -0.051440 0Fe 3py -0.469626 0.064588 -0.004444 -0.000022 -0.047141 0.019617 0Fe 1dz2 -0.001547 0.002663 0.000200 -0.000113 -0.003694 -0.000193 0Fe 1dxz 0.009756 0.071430 0.000063 -0.000064 -0.018879 -0.048109 0Fe 1dyz 0.071469 -0.009262 -0.000316 -0.000134 -0.047998 0.020014 0Fe 1dx2y2 0.005350 -0.002375 0.000073 0.000089 0.021421 -0.007349 0Fe 1dxy -0.000716 0.006735 -0.000008 0.000186 0.008880 0.019222 0Fe 2dz2 0.001440 -0.002775 0.098515 -0.000119 -0.001095 0.002518 0Fe 2dxz -0.010551 -0.087472 -0.003625 0.000102 0.018967 0.048566 0Fe 2dyz -0.086941 0.012725 0.002470 0.000122 0.047916 -0.020073 0Fe 2dx2y2 0.056863 -0.005398 -0.000040 -0.000124 -0.029174 0.010434 0Fe 2dxy 0.008869 0.054465 -0.000266 -0.000064 -0.011712 -0.026573 0Fe 3dz2 -0.003438 0.010877 0.060187 -0.000022 0.008759 -0.007931 0Fe 3dxz 0.029229 0.256910 -0.002238 -0.000093 -0.026914 -0.069344 0Fe 3dyz 0.253341 -0.039099 0.000308 -0.000162 -0.068447 0.028559 0Fe 3dx2y2 -0.249565 0.026929 -0.000731 0.000156 0.048777 -0.017965 0Fe 3dxy -0.036666 -0.243566 0.000887 -0.000598 0.018909 0.043830 0Fe 4pz -0.012869 0.013768 -1.032927 0.001464 -0.060826 0.038786 0Fe 4px 0.123014 0.906780 0.016033 0.003833 0.062171 0.146717 0Fe 4py 0.904046 -0.123924 -0.010379 0.000213 0.135579 -0.055363 0Fe 4dz2 0.018907 -0.037622 0.345524 -0.000793 0.011560 -0.007611 0Fe 4dxz 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-0.018556 1N 2dxz 0.087929 0.636863 0.064263 -0.001354 -0.153650 -0.380728 1N 2dyz 0.643175 -0.082993 -0.036676 -0.000901 -0.388465 0.157980 1N 2dx2y2 0.100410 -0.027543 -0.000960 0.000019 0.025840 -0.000763 1N 2dxy 0.000626 0.119701 0.000134 0.000002 0.014395 0.010781 1N 1f0 0.000106 0.001053 0.104080 -0.000148 -0.000302 -0.000826 1N 1f+1 0.000305 0.004694 -0.005709 -0.000035 -0.004452 -0.010992 1N 1f-1 0.003961 -0.000791 0.002980 -0.000034 -0.011290 0.004558 1N 1f+2 -0.009413 0.001076 0.000061 0.000014 0.000270 0.000351 1N 1f-2 -0.001315 -0.009297 -0.000044 -0.000006 0.000241 -0.000562 1N 1f+3 -0.000279 -0.000360 0.000137 -0.000272 -0.000110 -0.000285 1N 1f-3 0.000367 -0.000306 -0.000943 0.000006 0.000422 -0.000192 2O 1s -0.000038 -0.000098 -0.017948 0.000030 0.000083 0.000019 2O 2s -0.000086 -0.000166 -0.037381 0.000064 0.000173 0.000060 2O 3s -0.000367 -0.002730 -0.278397 0.000389 0.001810 -0.000575 2O 4s 0.003702 0.019704 2.616450 -0.004115 -0.019440 0.003630 2O 5s 0.007857 0.016531 0.669342 -0.000001 0.020865 -0.008083 2O 1pz -0.000280 0.005540 0.204962 -0.000182 0.003837 -0.007905 2O 1px 0.019837 0.149061 -0.005812 -0.000532 -0.088522 -0.219166 2O 1py 0.147007 -0.019405 0.001345 -0.000501 -0.225085 0.091042 2O 2pz 0.003591 0.013529 1.878608 -0.002943 -0.013461 0.004844 2O 2px -0.006912 -0.051753 -0.041519 0.000179 0.038147 0.094007 2O 2py -0.049613 0.006818 0.022902 0.000176 0.097251 -0.039187 2O 3pz -0.002739 0.028280 0.776708 -0.000700 0.012564 -0.012797 2O 3px 0.106484 0.793852 -0.020690 -0.000047 -0.090726 -0.224661 2O 3py 0.793644 -0.105815 0.007428 -0.000750 -0.234403 0.094390 2O 1dz2 -0.000162 0.000241 -0.013302 0.000020 -0.000058 0.000154 2O 1dxz 0.001136 0.008359 0.000495 0.000021 0.000907 0.002200 2O 1dyz 0.008342 -0.001116 -0.000287 0.000001 0.002166 -0.000880 2O 1dx2y2 0.000122 -0.000216 0.000000 -0.000000 0.000296 -0.000188 2O 1dxy -0.000147 0.000398 -0.000001 -0.000001 0.000110 0.000408 2O 2dz2 -0.009522 0.044813 1.143636 -0.001436 0.006495 -0.027038 2O 2dxz 0.113788 0.855718 -0.047991 -0.001042 -0.191126 -0.472378 2O 2dyz 0.854885 -0.114198 0.021423 -0.001275 -0.485918 0.196622 2O 2dx2y2 -0.061121 -0.011783 0.000711 0.000053 0.008507 0.008920 2O 2dxy -0.024099 -0.035429 -0.000351 -0.000008 0.007997 -0.011693 2O 1f0 -0.000009 0.001110 0.072559 -0.000111 -0.000212 -0.001172 2O 1f+1 0.001269 0.008444 -0.004047 -0.000022 -0.007202 -0.017874 2O 1f-1 0.008312 -0.000918 0.002012 -0.000044 -0.018352 0.007452 2O 1f+2 0.003600 -0.000769 0.000030 0.000001 0.001252 0.000231 2O 1f-2 0.000211 0.003988 -0.000095 0.000001 0.000785 0.000083 2O 1f+3 0.000109 0.000045 0.000006 -0.000016 0.000035 0.000007 2O 1f-3 -0.000051 0.000117 -0.000036 0.000000 0.000003 0.000010 3Cl 1s 0.000510 -0.000067 0.003186 -0.000006 -0.000128 0.000085 3Cl 2s -0.000792 0.000107 0.001998 -0.000002 -0.000406 0.000182 3Cl 3s -0.004895 0.000642 -0.024280 0.000046 0.000930 -0.000627 3Cl 4s 0.096856 -0.012904 0.162028 -0.000333 -0.002287 0.002408 3Cl 5s 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-0.000337 0.056846 -0.019553 3Cl 1dz2 0.232132 -0.034249 -0.127169 -0.000260 0.014447 -0.006074 3Cl 1dxz -0.016526 -0.070892 0.002412 -0.005300 0.009308 0.023916 3Cl 1dyz 0.200364 -0.019101 -0.051736 -0.000484 0.000328 0.000853 3Cl 1dx2y2 0.021284 -0.000896 -0.127970 0.000593 0.005509 -0.004482 3Cl 1dxy 0.043249 0.360835 -0.000563 -0.019735 0.025760 0.063641 3Cl 2dz2 -0.227258 0.033757 0.153526 0.000233 -0.024653 0.010621 3Cl 2dxz 0.018370 0.075504 -0.002358 0.006883 -0.009751 -0.025380 3Cl 2dyz -0.293530 0.030725 0.020631 0.000723 -0.001898 -0.000364 3Cl 2dx2y2 0.054131 -0.009475 0.181109 -0.000733 -0.016367 0.009299 3Cl 2dxy -0.045430 -0.389560 0.001397 0.024909 -0.028983 -0.071854 3Cl 1f0 -0.154813 0.021434 0.148718 -0.003373 0.206138 -0.082091 3Cl 1f+1 0.000212 0.009607 -0.018730 -0.079011 0.013026 0.090110 3Cl 1f-1 0.001359 0.000247 0.202406 0.009068 0.265235 -0.098621 3Cl 1f+2 -0.252891 0.039060 -0.267035 -0.009255 -0.072565 0.037643 3Cl 1f-2 -0.004412 -0.035731 -0.011878 0.272425 0.072082 0.237925 3Cl 1f+3 -0.035464 -0.220403 -0.002258 0.493498 -0.130556 -0.327181 3Cl 1f-3 0.031067 -0.002254 0.208854 0.002654 0.124115 -0.041210 4Cl 1s -0.000357 -0.000519 0.003134 -0.000018 -0.000548 -0.000022 4Cl 2s 0.000429 0.000577 0.001968 0.000022 -0.000160 0.000214 4Cl 3s 0.003330 0.004727 -0.023901 0.000137 0.004183 0.000193 4Cl 4s -0.061180 -0.081076 0.160215 -0.001067 -0.028773 -0.003792 4Cl 5s 0.177466 0.230727 -0.323415 0.002470 0.100864 0.043827 4Cl 1pz -0.019761 -0.025463 -0.027383 -0.000797 -0.000671 0.002897 4Cl 1px -0.021260 -0.010099 -0.003536 -0.015036 -0.039080 -0.014745 4Cl 1py 0.007686 -0.022836 -0.002671 0.025125 -0.006141 -0.024421 4Cl 2pz -0.024590 -0.031710 -0.027608 -0.001015 -0.001093 0.003391 4Cl 2px -0.016582 -0.004224 -0.007755 -0.017796 -0.046225 -0.018305 4Cl 2py 0.010063 -0.019626 -0.005147 0.030151 -0.008268 -0.027854 4Cl 3pz 0.123807 0.159657 0.143199 0.005154 0.005294 -0.017532 4Cl 3px 0.085934 0.023966 0.036740 0.092102 0.238660 0.094426 4Cl 3py -0.050406 0.101307 0.024629 -0.155241 0.042327 0.144507 4Cl 4pz -0.104291 -0.134757 -0.090263 -0.005116 -0.005442 0.015921 4Cl 4px -0.002028 0.027873 -0.034787 -0.088504 -0.219022 -0.094023 4Cl 4py 0.036277 -0.022261 -0.022401 0.149523 -0.048586 -0.122649 4Cl 5pz -0.237029 -0.303575 0.009005 0.001316 -0.038910 -0.030945 4Cl 5px -0.069744 0.141585 -0.210703 0.034510 0.073578 0.059791 4Cl 5py 0.211237 -0.123740 -0.120659 -0.055158 0.071234 -0.019286 4Cl 1dz2 -0.141245 -0.191303 -0.121564 0.000359 -0.006192 -0.013406 4Cl 1dxz 0.143551 0.128766 0.046579 0.002578 0.001632 0.018233 4Cl 1dyz 0.016169 0.116401 0.026218 -0.003993 0.023116 -0.018096 4Cl 1dx2y2 0.249021 -0.183102 0.062950 -0.016206 0.026452 -0.042140 4Cl 1dxy -0.123724 0.119665 0.110104 0.007994 -0.030346 0.027842 4Cl 2dz2 0.138391 0.188743 0.147684 -0.000578 0.009837 0.019769 4Cl 2dxz -0.196276 -0.192040 -0.018489 -0.003449 -0.007322 -0.020209 4Cl 2dyz -0.040592 -0.155184 -0.009966 0.005122 -0.026731 0.016934 4Cl 2dx2y2 -0.243798 0.230144 -0.090039 0.020856 -0.030668 0.045937 4Cl 2dxy 0.175022 -0.077590 -0.155449 -0.010479 0.033068 -0.036782 4Cl 1f0 0.096554 0.127151 0.162106 0.003680 -0.197259 -0.136266 4Cl 1f+1 -0.000035 -0.002488 -0.175067 0.040683 0.138175 0.186056 4Cl 1f-1 -0.004353 -0.005468 -0.084278 -0.052808 0.116625 -0.022186 4Cl 1f+2 -0.099618 -0.077220 0.156110 0.228958 0.084777 -0.338406 4Cl 1f-2 -0.116434 -0.181509 0.230154 -0.145283 -0.177791 0.117541 4Cl 1f+3 -0.182043 0.130324 0.003015 0.495206 -0.230570 0.349944 4Cl 1f-3 -0.018607 -0.020101 0.205940 -0.007965 -0.089677 -0.063815 5Cl 1s -0.000193 0.000612 0.003117 -0.000013 -0.000371 0.000445 5Cl 2s 0.000270 -0.000659 0.001950 -0.000053 -0.000252 -0.000000 5Cl 3s 0.001856 -0.005574 -0.023769 0.000095 0.002803 -0.003407 5Cl 4s -0.037158 0.095331 0.159051 -0.000283 -0.017400 0.024799 5Cl 5s 0.109387 -0.271414 -0.320481 -0.000051 0.040607 -0.104886 5Cl 1pz -0.011905 0.028211 -0.027016 0.000119 -0.001991 -0.002471 5Cl 1px 0.018515 -0.016117 0.004809 -0.014842 0.018159 -0.037660 5Cl 1py 0.013232 0.019849 -0.002998 -0.025315 0.012124 0.022336 5Cl 2pz -0.015105 0.035638 -0.026896 0.000212 -0.002562 -0.002639 5Cl 2px 0.015739 -0.009424 0.009007 -0.017532 0.020960 -0.045163 5Cl 2py 0.014656 0.015965 -0.005449 -0.030442 0.012915 0.026421 5Cl 3pz 0.076017 -0.179274 0.139813 -0.000951 0.013055 0.014004 5Cl 3px -0.080820 0.050711 -0.043181 0.090809 -0.108282 0.233115 5Cl 3py -0.074243 -0.082959 0.026175 0.156633 -0.067396 -0.136637 5Cl 4pz -0.066474 0.153978 -0.086216 0.000912 -0.012793 -0.012459 5Cl 4px 0.012818 0.022041 0.038387 -0.087119 0.094924 -0.219330 5Cl 4py 0.040337 0.009867 -0.022818 -0.151014 0.047988 0.125550 5Cl 5pz -0.144512 0.360816 0.010536 0.000291 -0.005016 0.052841 5Cl 5px 0.111742 0.105315 0.208739 0.032387 -0.011471 0.093373 5Cl 5py 0.235450 0.064983 -0.123892 0.056523 0.063911 -0.040016 5Cl 1dz2 -0.093824 0.233246 -0.130886 0.000572 0.007739 0.014447 5Cl 1dxz -0.084147 0.149074 -0.037249 0.003747 0.014166 0.014095 5Cl 1dyz -0.007288 -0.113685 0.024495 0.004852 0.032390 -0.002341 5Cl 1dx2y2 0.291977 0.108263 0.061325 0.015481 0.045725 0.010565 5Cl 1dxy 0.148286 0.088517 -0.113768 0.008649 0.038104 -0.003458 5Cl 2dz2 0.094313 -0.235165 0.154895 -0.000566 -0.009021 -0.021797 5Cl 2dxz 0.118551 -0.226095 0.007284 -0.004556 -0.011697 -0.019205 5Cl 2dyz -0.007608 0.159967 -0.006637 -0.006081 -0.033907 0.005830 5Cl 2dx2y2 -0.301148 -0.151773 -0.086488 -0.019904 -0.051936 -0.010311 5Cl 2dxy -0.186163 -0.035776 0.158316 -0.011293 -0.045832 -0.000433 5Cl 1f0 0.059440 -0.143980 0.180943 -0.000416 -0.040358 0.265488 5Cl 1f+1 -0.012122 0.021001 0.169962 0.021820 0.058813 0.210857 5Cl 1f-1 0.000842 -0.010577 -0.100908 0.038086 0.128098 -0.069704 5Cl 1f+2 -0.082758 0.096021 0.141424 -0.256184 0.288410 0.162504 5Cl 1f-2 0.068770 -0.209287 -0.233061 -0.144161 0.206525 -0.048572 5Cl 1f+3 0.207171 0.083876 0.005391 0.485707 0.428085 0.098901 5Cl 1f-3 -0.011176 0.014640 0.195671 -0.003945 -0.014160 0.105578 132 133 134 135 136 137 2.01671 2.02536 2.02640 2.02662 2.02733 2.02956 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000011 0.024794 -0.001487 0.000703 -0.004514 0.001274 0Fe 2s 0.000005 0.027799 -0.001675 0.000785 -0.005043 0.001428 0Fe 3s 0.000166 0.389833 -0.023394 0.011050 -0.070935 0.020037 0Fe 4s -0.000356 -0.648906 0.038935 -0.018180 0.119175 -0.031912 0Fe 5s 0.005656 1.039645 -0.058705 0.020140 -0.253657 -0.010093 0Fe 6s -0.000132 -0.417470 0.025469 -0.012286 0.070057 -0.024431 0Fe 1pz -0.000022 -0.042033 0.002635 -0.001211 0.007363 -0.002328 0Fe 1px -0.001586 0.001393 0.004721 -0.000306 0.000726 0.002876 0Fe 1py -0.000121 -0.003078 0.001055 -0.000145 -0.003029 0.002305 0Fe 2pz 0.000099 0.178131 -0.011131 0.005091 -0.031595 0.009616 0Fe 2px 0.006107 -0.005802 -0.019247 0.001012 -0.002900 -0.011303 0Fe 2py 0.000462 0.012425 -0.004332 0.000613 0.012695 -0.009440 0Fe 3pz -0.000302 -0.355887 0.022018 -0.009841 0.066094 -0.017049 0Fe 3px -0.008497 0.011189 0.035899 -0.000007 0.005063 0.018472 0Fe 3py -0.000592 -0.021666 0.008284 -0.001307 -0.026508 0.017545 0Fe 1dz2 -0.000250 0.051128 -0.003242 0.001381 -0.008209 0.003585 0Fe 1dxz -0.008336 -0.001621 -0.003775 -0.004420 0.000284 0.006344 0Fe 1dyz -0.000870 -0.002887 -0.001295 0.000491 0.009604 -0.001790 0Fe 1dx2y2 0.000421 0.003219 -0.000749 0.000255 0.001414 -0.001110 0Fe 1dxy 0.003497 -0.000524 -0.004292 0.000283 -0.001070 -0.005549 0Fe 2dz2 0.000366 0.010860 -0.000493 0.000175 -0.003709 -0.001452 0Fe 2dxz 0.008053 -0.001001 0.001832 0.001915 -0.000299 -0.016155 0Fe 2dyz 0.000743 0.005208 0.000903 0.000227 -0.009543 0.004889 0Fe 2dx2y2 -0.000643 -0.003435 0.000844 -0.000187 -0.002149 0.001065 0Fe 2dxy -0.005246 0.000410 0.002758 0.000913 0.000705 0.003442 0Fe 3dz2 -0.000295 -0.108114 0.006584 -0.003680 0.012871 -0.007494 0Fe 3dxz -0.010321 0.005192 -0.006514 0.000689 -0.000228 0.051265 0Fe 3dyz -0.000754 -0.009872 -0.002768 -0.001512 0.027711 -0.020813 0Fe 3dx2y2 0.001498 0.000829 0.001870 -0.001066 -0.008598 0.000109 0Fe 3dxy 0.009686 0.001000 0.012445 0.000911 0.001604 0.012697 0Fe 4pz -0.002444 0.874506 -0.057645 0.030800 -0.106955 0.087233 0Fe 4px 0.027922 -0.030181 -0.110970 -0.020188 -0.016500 -0.063121 0Fe 4py 0.001713 0.061408 -0.028689 0.006462 0.112810 -0.046239 0Fe 4dz2 0.000599 -0.203271 0.011558 -0.008032 0.026294 -0.026447 0Fe 4dxz -0.017987 0.001615 -0.031595 -0.044052 -0.007895 -0.162169 0Fe 4dyz -0.005386 -0.007787 0.002224 0.012058 -0.013335 0.071777 0Fe 4dx2y2 -0.004490 -0.025192 0.018473 0.001995 -0.093939 0.073986 0Fe 4dxy -0.033843 0.001709 0.034818 0.001664 0.005835 -0.086526 0Fe 1f0 -0.000086 0.035658 -0.002315 0.000983 -0.006606 0.001843 0Fe 1f+1 -0.001499 -0.002149 -0.003242 -0.000783 -0.000273 -0.002391 0Fe 1f-1 -0.000279 0.001410 -0.000606 0.000363 0.002933 -0.000569 0Fe 1f+2 -0.000241 -0.002681 0.000778 -0.000368 -0.001534 -0.000545 0Fe 1f-2 -0.002341 0.001196 0.002377 0.001415 0.000219 0.005768 0Fe 1f+3 0.003557 -0.000195 -0.000110 0.000035 0.000053 -0.000152 0Fe 1f-3 -0.000104 -0.031975 0.001956 -0.000819 0.006283 -0.001231 1N 1s 0.000068 -0.034310 0.002132 -0.001101 0.005240 -0.002668 1N 2s 0.000209 -0.112922 0.007005 -0.003597 0.017473 -0.008590 1N 3s -0.000632 0.842514 -0.051540 0.025239 -0.144151 0.053023 1N 4s -0.001439 -1.219004 0.072838 -0.032562 0.242476 -0.049393 1N 5s -0.006784 1.422747 -0.091250 0.050938 -0.160109 0.153409 1N 1pz -0.001937 0.127373 -0.008598 0.002725 -0.018921 0.012787 1N 1px -0.077591 0.000554 -0.036536 -0.058874 0.001201 0.088734 1N 1py -0.007649 -0.040471 -0.013766 0.006524 0.121279 -0.022542 1N 2pz 0.007233 -0.196159 0.016606 -0.009667 -0.020496 -0.061805 1N 2px 0.148006 -0.000633 0.083119 0.112380 0.001427 -0.152924 1N 2py 0.015060 0.072661 0.028454 -0.013405 -0.239071 0.044424 1N 3pz -0.005211 0.202750 -0.015971 0.012844 0.023139 0.063661 1N 3px -0.059647 -0.002107 -0.004304 -0.057622 0.003049 -0.028138 1N 3py -0.007339 -0.041212 0.001162 0.009686 0.031705 0.046897 1N 1dz2 0.000075 0.002770 -0.000112 0.000166 -0.000249 0.000216 1N 1dxz 0.002698 -0.000121 0.002105 0.001983 0.000197 -0.001379 1N 1dyz 0.000295 0.000935 0.000600 -0.000272 -0.004178 0.000740 1N 1dx2y2 0.000064 0.000305 -0.000333 -0.000070 0.001689 -0.001344 1N 1dxy 0.000679 0.000040 -0.000179 -0.000132 0.000112 0.002355 1N 2dz2 -0.004843 -0.078243 0.001205 0.000003 0.046125 0.027487 1N 2dxz -0.068877 0.004688 -0.050878 -0.042725 -0.004124 0.080013 1N 2dyz -0.007323 -0.031395 -0.015540 0.005091 0.120418 -0.034240 1N 2dx2y2 0.002270 0.002908 -0.000866 0.000599 0.010691 -0.011523 1N 2dxy 0.003362 0.000812 -0.003753 -0.000413 -0.003193 0.015911 1N 1f0 0.000022 0.001623 -0.000028 -0.000259 -0.002316 -0.001297 1N 1f+1 -0.001972 -0.000042 -0.000874 -0.001260 0.000137 0.002736 1N 1f-1 -0.000197 -0.000987 -0.000339 0.000106 0.003065 -0.000850 1N 1f+2 0.000056 -0.000127 0.000137 0.000082 -0.000535 0.000596 1N 1f-2 -0.000090 0.000137 0.000349 -0.000375 -0.000054 -0.000562 1N 1f+3 0.000342 -0.000096 -0.000058 -0.000070 -0.000010 0.000120 1N 1f-3 0.000003 -0.003330 0.000221 -0.000100 0.000532 -0.000181 2O 1s -0.000027 -0.000842 0.000027 0.000032 0.000541 0.000303 2O 2s -0.000059 -0.001986 0.000067 0.000075 0.001211 0.000683 2O 3s -0.000317 -0.015392 0.000697 -0.000058 0.007498 0.002477 2O 4s 0.003390 0.211544 -0.009970 0.000167 -0.089212 -0.029556 2O 5s 0.000546 -0.375042 0.022556 -0.009706 0.063709 -0.018604 2O 1pz -0.000523 -0.060721 0.003538 -0.002763 0.006806 -0.004245 2O 1px -0.039734 0.003772 -0.020018 -0.025550 0.000596 0.079973 2O 1py -0.003702 -0.023290 -0.008631 0.001750 0.075045 -0.027507 2O 2pz 0.002769 0.145561 -0.006717 0.000215 -0.062726 -0.022758 2O 2px 0.016718 -0.004979 0.006212 0.010782 0.000248 -0.054923 2O 2py 0.001327 0.013385 0.004246 -0.000010 -0.039753 0.018680 2O 3pz 0.000254 -0.218891 0.013085 -0.008111 0.024789 -0.020185 2O 3px -0.039380 0.005058 -0.044411 -0.024691 -0.004216 0.062990 2O 3py -0.003942 -0.013501 -0.013847 0.002526 0.093012 -0.037843 2O 1dz2 -0.000006 0.001271 -0.000100 0.000079 0.000075 0.000293 2O 1dxz 0.000436 -0.000092 -0.000148 0.000249 -0.000058 -0.000485 2O 1dyz 0.000048 0.000420 -0.000039 -0.000023 -0.000197 -0.000123 2O 1dx2y2 -0.000002 0.000056 -0.000033 -0.000009 0.000186 -0.000127 2O 1dxy 0.000080 -0.000018 -0.000085 0.000009 -0.000013 0.000124 2O 2dz2 -0.001555 -0.106230 0.005439 -0.008051 -0.005179 -0.019081 2O 2dxz -0.085732 0.005651 -0.068684 -0.056642 -0.003919 0.098690 2O 2dyz -0.008979 -0.036550 -0.020980 0.006731 0.156411 -0.045936 2O 2dx2y2 0.001928 0.000209 0.002107 0.001286 -0.003730 0.000375 2O 2dxy -0.001206 0.000688 -0.000118 -0.001059 -0.003592 -0.001551 2O 1f0 -0.000077 0.003998 -0.000253 -0.000178 -0.002319 -0.000653 2O 1f+1 -0.003284 -0.000101 -0.001962 -0.002351 0.000093 0.003612 2O 1f-1 -0.000322 -0.001422 -0.000679 0.000265 0.005313 -0.001231 2O 1f+2 0.000148 0.000113 0.000003 0.000068 0.000347 -0.000488 2O 1f-2 0.000096 0.000066 -0.000116 -0.000056 -0.000199 0.000700 2O 1f+3 0.000020 0.000001 -0.000005 -0.000001 0.000009 -0.000005 2O 1f-3 0.000002 -0.000131 0.000005 -0.000005 0.000016 0.000017 3Cl 1s -0.000012 0.005628 -0.000700 0.000295 0.001039 -0.000142 3Cl 2s -0.000023 0.004091 -0.000543 0.000232 0.000957 -0.000140 3Cl 3s 0.000087 -0.042562 0.005270 -0.002217 -0.007689 0.001065 3Cl 4s -0.000368 0.259496 -0.031145 0.012805 0.040264 -0.007247 3Cl 5s -0.000240 -0.498878 0.061359 -0.024350 -0.082420 0.021089 3Cl 1pz 0.000062 0.015918 -0.001086 0.001060 0.000584 0.002649 3Cl 1px -0.016194 -0.000989 0.004349 0.019325 -0.000588 -0.000708 3Cl 1py -0.000560 -0.054434 0.009189 -0.004050 -0.023568 0.000516 3Cl 2pz 0.000079 0.018495 -0.001191 0.001243 0.000107 0.003283 3Cl 2px -0.019876 -0.001239 0.004846 0.023264 -0.000706 -0.001511 3Cl 2py -0.000636 -0.061824 0.010697 -0.004815 -0.028410 0.000113 3Cl 3pz -0.000387 -0.095031 0.006152 -0.006424 -0.001008 -0.016943 3Cl 3px 0.102451 0.006292 -0.025753 -0.120023 0.003591 0.007619 3Cl 3py 0.003350 0.323586 -0.055701 0.025006 0.146967 -0.000808 3Cl 4pz 0.000228 0.071608 -0.003746 0.005712 -0.003183 0.018679 3Cl 4px -0.102126 -0.005880 0.024630 0.113643 -0.003076 -0.016842 3Cl 4py -0.003022 -0.323249 0.054437 -0.025170 -0.141132 -0.004094 3Cl 5pz 0.002044 0.109937 -0.015493 -0.000206 0.030235 -0.039594 3Cl 5px 0.051943 0.001261 -0.008037 -0.028658 0.000123 0.073133 3Cl 5py 0.000276 0.453220 -0.052183 0.024048 0.056301 0.009648 3Cl 1dz2 0.001197 -0.076014 0.001700 -0.004756 0.031353 -0.029133 3Cl 1dxz 0.003736 -0.000866 -0.008572 -0.004686 -0.002820 -0.010174 3Cl 1dyz 0.000707 0.125088 -0.013079 0.003613 0.012924 -0.010096 3Cl 1dx2y2 -0.000422 -0.156854 0.016165 -0.006744 -0.010555 -0.000058 3Cl 1dxy 0.011507 0.000100 0.008598 0.010581 -0.000070 0.052893 3Cl 2dz2 -0.001485 0.115599 -0.004653 0.006639 -0.035843 0.034038 3Cl 2dxz -0.002090 0.000869 0.008714 0.005078 0.002952 0.009025 3Cl 2dyz -0.001037 -0.165765 0.017520 -0.004561 -0.016541 0.015878 3Cl 2dx2y2 0.000128 0.230480 -0.022650 0.009418 0.008165 0.000257 3Cl 2dxy -0.014992 0.000041 -0.010184 -0.012718 -0.000232 -0.066298 3Cl 1f0 0.023836 0.073647 0.013104 -0.042181 -0.313996 -0.209828 3Cl 1f+1 0.327235 -0.098444 -0.810891 0.304504 -0.140906 -0.137926 3Cl 1f-1 0.018872 -0.280841 -0.032736 0.010728 0.368958 -0.033629 3Cl 1f+2 -0.003902 -0.285724 -0.028694 0.021776 0.497777 0.051687 3Cl 1f-2 0.483483 0.041766 0.268457 -0.219462 0.041452 -0.175618 3Cl 1f+3 -0.252138 -0.030012 -0.221233 0.170219 -0.037142 0.058487 3Cl 1f-3 0.017001 -0.051067 -0.057455 0.009638 0.404915 -0.096434 4Cl 1s -0.000066 0.005173 0.001049 0.000749 -0.001786 0.000985 4Cl 2s -0.000033 0.003727 0.000891 0.000634 -0.001436 0.000750 4Cl 3s 0.000498 -0.039142 -0.007844 -0.005592 0.013430 -0.007400 4Cl 4s -0.003234 0.238746 0.045119 0.030446 -0.078559 0.043534 4Cl 5s 0.014152 -0.448274 -0.096213 -0.054773 0.148842 -0.093527 4Cl 1pz -0.000777 0.018654 -0.007269 0.005897 -0.004834 -0.010535 4Cl 1px 0.004984 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-0.010845 0.025515 -0.002126 4Cl 1dyz 0.000975 -0.056535 -0.000091 0.000855 0.026141 0.001515 4Cl 1dx2y2 -0.007286 0.081902 -0.000135 -0.003922 -0.009145 -0.032185 4Cl 1dxy 0.001870 0.128328 0.013543 0.015532 -0.040451 0.039193 4Cl 2dz2 0.004876 0.117914 -0.001983 0.014186 -0.014416 0.042181 4Cl 2dxz -0.001576 0.135929 0.015642 0.011238 -0.034840 0.002040 4Cl 2dyz 0.000386 0.074623 0.002872 -0.000342 -0.033084 -0.000116 4Cl 2dx2y2 0.005906 -0.118058 -0.001393 0.002764 0.015680 0.038336 4Cl 2dxy -0.002524 -0.189432 -0.018472 -0.020039 0.056500 -0.052085 4Cl 1f0 -0.072153 0.078655 -0.154450 -0.330518 0.140297 -0.166180 4Cl 1f+1 -0.070666 0.216676 -0.094189 -0.048093 -0.003917 -0.106981 4Cl 1f-1 0.232551 0.349979 -0.222905 -0.265190 0.220720 0.135290 4Cl 1f+2 0.367940 0.123191 0.011814 -0.062704 0.089402 0.097594 4Cl 1f-2 -0.242153 0.261013 -0.203166 -0.344954 0.170348 0.038933 4Cl 1f+3 -0.179397 0.002908 -0.092232 -0.090787 -0.038393 0.035474 4Cl 1f-3 -0.040945 -0.093809 0.159870 0.185491 -0.198270 -0.137283 5Cl 1s 0.000064 0.004968 -0.001296 -0.000616 -0.002113 -0.000054 5Cl 2s 0.000014 0.003566 -0.001025 -0.000570 -0.001702 0.000006 5Cl 3s -0.000486 -0.037601 0.009743 0.004566 0.015884 0.000371 5Cl 4s 0.003312 0.229756 -0.057736 -0.023345 -0.093215 -0.000330 5Cl 5s -0.013796 -0.429048 0.117597 0.041512 0.180778 0.005457 5Cl 1pz 0.000864 0.019089 0.005663 -0.003505 -0.000609 0.013931 5Cl 1px 0.005390 -0.033416 0.014459 0.015157 0.013665 0.005992 5Cl 1py 0.022670 0.021734 -0.007882 -0.002041 -0.023859 -0.004898 5Cl 2pz 0.001231 0.022317 0.006784 -0.003930 -0.000465 0.015773 5Cl 2px 0.006361 -0.037251 0.016936 0.018448 0.015437 0.008329 5Cl 2py 0.027276 0.024075 -0.009024 -0.002826 -0.028612 -0.006146 5Cl 3pz -0.006176 -0.114570 -0.035099 0.020582 0.002381 -0.081810 5Cl 3px -0.032828 0.195973 -0.088048 -0.095331 -0.080711 -0.042540 5Cl 3py -0.140469 -0.126740 0.047024 0.014338 0.148233 0.031760 5Cl 4pz 0.006737 0.089007 0.034839 -0.019125 0.003627 0.065591 5Cl 4px 0.030539 -0.200139 0.085937 0.094313 0.077742 0.048947 5Cl 4py 0.132431 0.126137 -0.044379 -0.016789 -0.148190 -0.032411 5Cl 5pz 0.004678 0.099842 -0.033529 0.011856 -0.053336 0.053492 5Cl 5px -0.003339 0.341098 -0.084317 -0.046256 -0.096574 -0.038680 5Cl 5py -0.036046 -0.192096 0.041889 0.017794 0.123291 0.019953 5Cl 1dz2 0.000905 -0.067262 0.006103 0.009848 0.005294 0.060123 5Cl 1dxz -0.001477 0.110213 -0.021586 -0.004714 -0.030541 0.018410 5Cl 1dyz -0.001536 -0.062351 0.002172 -0.000638 0.028545 -0.017799 5Cl 1dx2y2 0.012130 0.077406 -0.008547 0.003840 -0.008844 -0.002526 5Cl 1dxy 0.003484 -0.122018 0.022441 0.006918 0.044432 -0.004969 5Cl 2dz2 -0.002404 0.104369 -0.011151 -0.010795 -0.012471 -0.065777 5Cl 2dxz -0.001102 -0.145894 0.028244 0.003365 0.042392 -0.027363 5Cl 2dyz -0.000245 0.082587 -0.006207 0.001121 -0.037217 0.023321 5Cl 2dx2y2 -0.011310 -0.111312 0.013491 -0.003266 0.015707 -0.000286 5Cl 2dxy -0.004086 0.181244 -0.032365 -0.007961 -0.062423 0.005875 5Cl 1f0 0.057337 0.060690 0.082664 0.389518 0.130173 0.389027 5Cl 1f+1 -0.115717 -0.246402 -0.070233 -0.129374 -0.024498 -0.443461 5Cl 1f-1 -0.268746 0.318289 0.063662 0.259167 0.208437 -0.529435 5Cl 1f+2 -0.337240 0.127749 -0.048345 0.135647 0.047995 0.244996 5Cl 1f-2 -0.215204 -0.282825 -0.099743 -0.392160 -0.168167 0.092547 5Cl 1f+3 -0.175041 -0.004264 -0.103449 -0.063964 0.015607 0.195258 5Cl 1f-3 0.027980 -0.115728 -0.081604 -0.232476 -0.205005 0.190642 138 139 140 141 142 143 2.03017 2.03111 2.03126 2.04507 2.08910 2.08944 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.003213 -0.005119 -0.000272 -0.032446 0.000110 0.000159 0Fe 2s 0.003665 -0.005835 -0.000285 -0.040269 0.000087 0.000177 0Fe 3s 0.050628 -0.080632 -0.004249 -0.516444 0.001676 0.002499 0Fe 4s -0.083498 0.136486 0.006553 0.929251 -0.001908 -0.003435 0Fe 5s 0.077516 -0.277616 0.004612 -3.099974 -0.019569 -0.017147 0Fe 6s -0.058262 0.082318 0.004859 0.484595 -0.003204 -0.005188 0Fe 1pz -0.005527 0.008102 0.000501 0.037800 -0.000543 -0.000470 0Fe 1px -0.002066 0.000058 -0.001435 -0.000857 -0.008603 0.004093 0Fe 1py 0.002995 -0.003411 -0.000505 -0.000015 0.004867 0.009885 0Fe 2pz 0.023212 -0.034749 -0.002059 -0.171313 0.002175 0.001865 0Fe 2px 0.008304 -0.000123 0.006380 0.003855 0.035965 -0.017134 0Fe 2py -0.012332 0.013299 0.002137 -0.000158 -0.020207 -0.041110 0Fe 3pz -0.044402 0.072273 0.003634 0.416603 -0.003590 -0.002821 0Fe 3px -0.014812 -0.000426 -0.015080 -0.009201 -0.074767 0.035881 0Fe 3py 0.023454 -0.021001 -0.004327 0.001730 0.040657 0.083356 0Fe 1dz2 0.006969 -0.009129 -0.000396 -0.027643 -0.000141 0.000069 0Fe 1dxz -0.001075 0.001712 0.010333 0.000937 -0.012431 0.006211 0Fe 1dyz -0.003025 -0.009137 0.001436 -0.000872 0.006132 0.013270 0Fe 1dx2y2 -0.000472 0.007370 -0.000720 0.000219 0.005949 0.012439 0Fe 1dxy 0.003129 -0.000558 -0.002203 0.000075 -0.014160 0.006651 0Fe 2dz2 0.000276 -0.004192 -0.000592 -0.054341 -0.000334 -0.000076 0Fe 2dxz 0.004421 -0.002606 -0.021822 0.002289 -0.002070 0.000700 0Fe 2dyz 0.009221 0.023159 -0.004187 -0.001722 0.001172 0.001745 0Fe 2dx2y2 0.000712 -0.003449 0.000691 -0.000186 -0.006378 -0.013785 0Fe 2dxy -0.002782 -0.000196 -0.001074 0.000023 0.013841 -0.006718 0Fe 3dz2 -0.017069 0.017480 0.005048 -0.038103 -0.001432 -0.002459 0Fe 3dxz -0.012538 0.007966 0.078008 -0.000038 0.029090 -0.014101 0Fe 3dyz -0.038913 -0.077653 0.016209 0.002709 -0.015273 -0.032011 0Fe 3dx2y2 -0.000869 -0.018445 -0.000340 0.000948 -0.004161 -0.007913 0Fe 3dxy -0.004617 0.003454 0.010378 -0.000406 0.012266 -0.005322 0Fe 4pz 0.154080 -0.132806 -0.018831 0.126892 0.026342 0.022829 0Fe 4px 0.051879 0.001169 0.060686 -0.002056 0.277247 -0.136063 0Fe 4py -0.064557 0.058580 0.010436 0.004385 -0.136964 -0.285899 0Fe 4dz2 -0.037659 0.018598 -0.002190 -0.038313 -0.046205 -0.013795 0Fe 4dxz 0.061767 -0.023289 -0.217160 0.006842 -0.819445 0.399634 0Fe 4dyz 0.137898 0.242154 -0.056175 -0.015480 0.397900 0.829080 0Fe 4dx2y2 0.116650 0.142706 -0.038113 -0.006079 0.035338 0.032114 0Fe 4dxy 0.004154 -0.027068 -0.200815 0.002355 -0.065382 0.010513 0Fe 1f0 0.004939 -0.007776 -0.000383 -0.055102 0.000364 0.000208 0Fe 1f+1 0.001239 0.000002 0.000058 0.002888 0.004100 -0.002083 0Fe 1f-1 -0.000734 0.002723 0.000161 -0.001706 -0.002165 -0.004696 0Fe 1f+2 -0.001744 -0.007248 0.001073 0.001057 -0.001225 -0.002105 0Fe 1f-2 -0.002600 0.000439 0.003893 -0.001452 0.002208 -0.000809 0Fe 1f+3 -0.000120 -0.000045 0.000122 0.000304 -0.000051 -0.000045 0Fe 1f-3 -0.004060 0.007091 0.000387 0.053713 -0.000041 -0.000205 1N 1s -0.005449 0.006570 0.000535 0.032048 -0.000309 -0.000355 1N 2s -0.017750 0.021791 0.001727 0.109794 -0.000988 -0.001128 1N 3s 0.121911 -0.174081 -0.010721 -1.098550 0.004295 0.005027 1N 4s -0.150447 0.279077 0.010586 2.241842 0.000382 -0.000396 1N 5s 0.266660 -0.206679 -0.033395 0.155063 0.034475 0.048610 1N 1pz 0.020191 -0.018759 0.000831 -0.030704 -0.016086 0.002083 1N 1px -0.014718 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0.163929 0.339746 1N 2dx2y2 -0.015855 -0.022136 0.002772 0.001603 0.002448 -0.014401 1N 2dxy -0.001038 0.006163 0.029815 -0.000581 -0.001729 -0.008153 1N 1f0 -0.001301 -0.001735 0.000509 -0.038949 -0.001180 -0.000503 1N 1f+1 -0.000377 0.000672 0.004304 0.002162 -0.009337 0.004536 1N 1f-1 -0.001540 -0.003955 0.000655 -0.001293 0.004590 0.009493 1N 1f+2 0.001082 0.000999 -0.000542 -0.000059 0.000429 -0.000034 1N 1f-2 0.000169 -0.000002 -0.001327 -0.000078 -0.000521 -0.000240 1N 1f+3 -0.000048 0.000049 -0.000006 0.000062 -0.000427 0.000213 1N 1f-3 -0.000464 0.000721 -0.000005 0.005092 -0.000278 -0.000535 2O 1s 0.000221 0.000501 -0.000076 0.010082 0.000118 0.000078 2O 2s 0.000486 0.001136 -0.000185 0.023411 0.000284 0.000146 2O 3s 0.001185 0.007177 -0.000262 0.100950 0.000765 0.001743 2O 4s -0.011055 -0.087755 0.006048 -1.349260 -0.012646 -0.014193 2O 5s -0.051085 0.074647 0.002182 0.608646 0.002789 -0.007192 2O 1pz -0.011337 0.012916 0.003699 0.051655 -0.009401 -0.001194 2O 1px -0.016736 0.015127 0.127553 -0.001820 -0.320685 0.154921 2O 1py -0.051333 -0.119216 0.022721 -0.000438 0.153507 0.318576 2O 2pz -0.008356 -0.064137 0.002789 -0.989830 -0.004207 -0.010351 2O 2px 0.014162 -0.008785 -0.084098 0.022972 0.188075 -0.090518 2O 2py 0.035925 0.082330 -0.015652 -0.012136 -0.089955 -0.186830 2O 3pz -0.039480 0.037071 0.006486 0.104308 -0.002678 -0.005588 2O 3px -0.004015 0.012810 0.129389 -0.003565 -0.012057 0.005560 2O 3py -0.064341 -0.096523 0.024064 0.002316 0.003225 0.006204 2O 1dz2 0.000423 -0.000022 -0.000076 0.004323 0.000472 0.000140 2O 1dxz 0.000166 -0.000083 -0.000346 -0.000190 0.008089 -0.003933 2O 1dyz -0.000150 0.000627 -0.000015 0.000167 -0.003913 -0.008146 2O 1dx2y2 -0.000238 -0.000242 0.000089 0.000008 -0.000189 0.000113 2O 1dxy 0.000013 0.000027 0.000366 -0.000007 0.000274 0.000091 2O 2dz2 -0.031151 0.011050 0.011377 -0.220773 -0.023637 -0.005609 2O 2dxz -0.006711 0.021311 0.192106 0.008153 -0.388324 0.187765 2O 2dyz -0.078917 -0.148443 0.032512 -0.008198 0.184659 0.382739 2O 2dx2y2 0.004407 0.006885 -0.006178 -0.000457 0.007118 -0.007446 2O 2dxy 0.002686 0.002932 -0.004295 0.000240 -0.009567 -0.006107 2O 1f0 -0.000427 -0.002013 0.000501 -0.038588 -0.001606 -0.000507 2O 1f+1 -0.000440 0.000830 0.006349 0.002100 -0.017721 0.008567 2O 1f-1 -0.002268 -0.005404 0.001066 -0.001309 0.008527 0.017639 2O 1f+2 -0.000576 -0.000880 0.000008 0.000039 0.000347 -0.000906 2O 1f-2 -0.000039 0.000332 0.001198 0.000029 -0.000406 -0.000552 2O 1f+3 -0.000019 -0.000023 0.000012 0.000002 0.000015 -0.000028 2O 1f-3 -0.000015 0.000038 0.000033 0.000206 0.000000 0.000010 3Cl 1s 0.000170 -0.000696 0.000057 -0.007896 0.002691 0.005543 3Cl 2s 0.000077 -0.000526 0.000062 -0.006241 0.002870 0.005904 3Cl 3s -0.001284 0.005291 -0.000432 0.059596 -0.019963 -0.041118 3Cl 4s 0.006347 -0.033297 0.002990 -0.353104 0.099528 0.205012 3Cl 5s -0.002629 0.050887 -0.007224 0.630412 -0.186977 -0.385803 3Cl 1pz 0.002006 -0.025056 0.001769 0.019541 -0.014941 -0.034384 3Cl 1px -0.000172 0.000219 0.004493 -0.000649 0.053777 -0.025184 3Cl 1py -0.002729 -0.001504 0.000623 0.033811 -0.017693 -0.036364 3Cl 2pz 0.002722 -0.028812 0.001905 0.022557 -0.017984 -0.041234 3Cl 2px -0.000124 0.000067 0.003955 -0.000771 0.062787 -0.029409 3Cl 2py -0.003951 -0.003526 0.001065 0.037771 -0.023205 -0.047678 3Cl 3pz -0.013922 0.149334 -0.009929 -0.118538 0.094123 0.215948 3Cl 3px 0.000663 -0.000400 -0.020919 0.003994 -0.330158 0.154656 3Cl 3py 0.020289 0.016659 -0.005346 -0.200964 0.120949 0.248605 3Cl 4pz 0.018258 -0.124970 0.006304 0.123824 -0.088517 -0.202653 3Cl 4px 0.001110 -0.002149 0.001693 -0.003774 0.308161 -0.144624 3Cl 4py -0.028542 -0.020402 0.007699 0.230926 -0.140115 -0.288353 3Cl 5pz -0.060999 -0.070444 0.023703 -0.181009 -0.060597 -0.128048 3Cl 5px -0.015807 0.016557 0.114582 0.001412 0.009006 -0.000024 3Cl 5py 0.046952 -0.011218 -0.008593 -0.546816 0.138602 0.286968 3Cl 1dz2 -0.054993 -0.056507 0.017814 0.110163 -0.040856 -0.071825 3Cl 1dxz 0.008718 0.002225 0.000190 0.001313 -0.137680 0.068149 3Cl 1dyz -0.013763 -0.051963 0.009803 -0.145347 -0.031769 -0.073245 3Cl 1dx2y2 -0.009811 0.032273 -0.000505 0.243527 -0.024278 -0.059436 3Cl 1dxy -0.015347 0.010931 0.079738 0.000721 0.093420 -0.042307 3Cl 2dz2 0.065692 0.059859 -0.020601 -0.155932 0.056025 0.101190 3Cl 2dxz -0.008991 -0.002924 -0.002527 -0.001557 0.161124 -0.080484 3Cl 2dyz 0.021611 0.070086 -0.013795 0.204210 0.050150 0.113430 3Cl 2dx2y2 0.014305 -0.044859 0.000805 -0.338793 0.027398 0.067443 3Cl 2dxy 0.019497 -0.013612 -0.098741 -0.001108 -0.119570 0.053859 3Cl 1f0 -0.360098 -0.414634 0.123439 0.391091 0.050964 0.116286 3Cl 1f+1 0.068709 -0.004572 -0.078936 -0.019209 -0.100065 0.035507 3Cl 1f-1 -0.043251 0.052936 -0.005036 -0.006208 0.001813 0.038310 3Cl 1f+2 0.062919 -0.112752 -0.011824 -0.136706 -0.079462 -0.159374 3Cl 1f-2 0.083372 -0.003257 -0.176992 0.008640 -0.394189 0.189176 3Cl 1f+3 -0.053576 -0.010909 -0.030666 -0.005448 0.054852 -0.030107 3Cl 1f-3 -0.165819 -0.378475 0.062114 -0.249864 -0.011439 0.008133 4Cl 1s 0.000348 -0.001324 -0.001042 -0.007804 0.003410 -0.004959 4Cl 2s 0.000235 -0.000966 -0.000947 -0.006169 0.003618 -0.005278 4Cl 3s -0.002682 0.010002 0.007814 0.058918 -0.025311 0.036783 4Cl 4s 0.018628 -0.060179 -0.045769 -0.350017 0.127059 -0.183315 4Cl 5s -0.033939 0.117416 0.089570 0.626125 -0.241819 0.346082 4Cl 1pz 0.007184 0.006214 -0.011970 0.017411 -0.021193 0.029669 4Cl 1px -0.000735 -0.011619 -0.010311 -0.028527 0.043602 -0.012926 4Cl 1py -0.006808 -0.006848 -0.002167 -0.015647 -0.032579 -0.045696 4Cl 2pz 0.007770 0.006968 -0.013161 0.019870 -0.025469 0.035299 4Cl 2px -0.002295 -0.014132 -0.011476 -0.031597 0.053517 -0.019183 4Cl 2py -0.008241 -0.007277 -0.001568 -0.017408 -0.036762 -0.055774 4Cl 3pz -0.040466 -0.036325 0.068387 -0.104726 0.133305 -0.185026 4Cl 3px 0.010969 0.073698 0.059964 0.168332 -0.280339 0.099289 4Cl 3py 0.042195 0.038067 0.008662 0.092710 0.193548 0.292242 4Cl 4pz 0.027686 0.031253 -0.049116 0.110141 -0.125513 0.170784 4Cl 4px -0.019072 -0.083594 -0.054151 -0.192658 0.290212 -0.136969 4Cl 4py -0.034991 -0.027797 0.000367 -0.107713 -0.164888 -0.298530 4Cl 5pz 0.054198 0.003798 -0.097459 -0.180984 -0.074610 0.128451 4Cl 5px 0.019110 0.156168 0.044286 0.466831 -0.147758 0.227149 4Cl 5py -0.039887 -0.028651 -0.028739 0.270101 -0.092890 0.128329 4Cl 1dz2 0.032946 0.043722 -0.073902 0.111360 -0.048122 0.063375 4Cl 1dxz -0.030068 0.002862 0.041668 0.127774 -0.026557 -0.107737 4Cl 1dyz -0.014963 0.012102 0.024345 0.069554 0.131764 0.039406 4Cl 1dx2y2 -0.024911 -0.079756 -0.032664 -0.118198 -0.058133 -0.077274 4Cl 1dxy 0.031953 0.003278 -0.003805 -0.206540 0.069591 -0.020565 4Cl 2dz2 -0.032204 -0.056454 0.081845 -0.155604 0.067715 -0.089620 4Cl 2dxz 0.038527 -0.006790 -0.057957 -0.179699 0.016501 0.147687 4Cl 2dyz 0.021574 -0.013049 -0.031596 -0.099077 -0.161657 -0.034429 4Cl 2dx2y2 0.026634 0.104124 0.041518 0.166786 0.076611 0.094179 4Cl 2dxy -0.042305 0.000966 0.006987 0.289322 -0.086046 0.018617 4Cl 1f0 0.374685 0.140951 -0.365700 0.351183 0.062362 -0.100254 4Cl 1f+1 0.460343 -0.265158 0.211325 -0.000457 -0.051787 0.015442 4Cl 1f-1 -0.496616 0.374112 -0.131410 0.003755 0.072996 0.063575 4Cl 1f+2 0.359838 0.027400 0.178165 0.052896 0.352774 0.137701 4Cl 1f-2 -0.007158 -0.154339 0.090579 0.114486 -0.096288 -0.241659 4Cl 1f+3 -0.188403 0.057840 -0.053114 -0.000556 -0.050889 -0.042478 4Cl 1f-3 0.036809 0.149002 -0.453810 -0.259853 -0.007848 -0.012742 5Cl 1s 0.001562 -0.001233 0.000822 -0.007760 -0.006022 -0.000442 5Cl 2s 0.001240 -0.000851 0.000764 -0.006125 -0.006390 -0.000457 5Cl 3s -0.011758 0.009326 -0.006147 0.058589 0.044680 0.003267 5Cl 4s 0.070108 -0.056521 0.035252 -0.348335 -0.223258 -0.015666 5Cl 5s -0.141568 0.111725 -0.067864 0.622723 0.422562 0.028035 5Cl 1pz -0.002428 0.010008 0.009444 0.018558 0.037630 0.000908 5Cl 1px -0.022072 0.011419 -0.008550 0.027051 0.035842 -0.025903 5Cl 1py -0.002080 -0.006877 0.005223 -0.015714 -0.016050 -0.053443 5Cl 2pz -0.003186 0.011197 0.010404 0.021216 0.045008 0.000993 5Cl 2px -0.025347 0.013921 -0.010087 0.029843 0.046631 -0.029767 5Cl 2py -0.002219 -0.007559 0.004968 -0.017416 -0.021482 -0.062798 5Cl 3pz 0.016500 -0.058412 -0.054110 -0.111852 -0.235861 -0.005263 5Cl 3px 0.131901 -0.072695 0.052351 -0.159154 -0.243372 0.156554 5Cl 3py 0.011234 0.039480 -0.026194 0.092810 0.111996 0.329938 5Cl 4pz -0.021626 0.049456 0.039586 0.119028 0.221099 0.003551 5Cl 4px -0.121411 0.082893 -0.052399 0.183034 0.279765 -0.140506 5Cl 4py -0.001085 -0.031968 0.011100 -0.107351 -0.135169 -0.311316 5Cl 5pz 0.056693 0.013138 0.073520 -0.204354 0.136166 0.018962 5Cl 5px 0.069124 -0.154223 0.059527 -0.455120 -0.275892 -0.028677 5Cl 5py -0.094700 -0.012205 0.065892 0.268347 0.161537 0.005721 5Cl 1dz2 0.004384 0.059553 0.057916 0.098389 0.085381 0.008432 5Cl 1dxz 0.030324 -0.002379 0.029089 -0.141405 0.060219 0.082560 5Cl 1dyz -0.015506 0.009468 -0.017901 0.080168 -0.049247 0.127204 5Cl 1dx2y2 -0.027617 -0.069949 0.058293 -0.112511 -0.026613 -0.098591 5Cl 1dxy -0.052338 0.001017 0.018284 0.202863 0.063190 -0.046870 5Cl 2dz2 0.000605 -0.074120 -0.065930 -0.138242 -0.120439 -0.010580 5Cl 2dxz -0.040374 0.005944 -0.041547 0.198632 -0.094957 -0.098498 5Cl 2dyz 0.023088 -0.009508 0.021992 -0.113532 0.071401 -0.146789 5Cl 2dx2y2 0.030220 0.091870 -0.071670 0.158521 0.029724 0.124390 5Cl 2dxy 0.070545 -0.006196 -0.020934 -0.284384 -0.072905 0.061523 5Cl 1f0 0.067630 0.249006 0.253394 0.338949 -0.122763 -0.011926 5Cl 1f+1 0.019994 0.239549 0.233968 -0.023090 -0.038524 0.053993 5Cl 1f-1 -0.012213 0.361298 0.210028 0.005631 0.014944 0.106910 5Cl 1f+2 0.145807 -0.029649 -0.317843 0.052936 -0.110245 0.360697 5Cl 1f-2 0.042698 0.127447 0.019845 -0.101577 0.129260 0.220556 5Cl 1f+3 0.030701 -0.060794 -0.110828 -0.002173 -0.003448 0.086120 5Cl 1f-3 0.076354 0.242040 0.400574 -0.271239 0.000689 -0.003064 144 145 146 147 148 149 2.11070 2.11080 2.12455 2.15379 2.17124 2.17190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000020 0.000059 -0.010105 0.021241 0.000107 -0.000057 0Fe 2s -0.000047 0.000034 -0.011889 0.011026 0.000266 0.000003 0Fe 3s -0.000351 0.000881 -0.160200 0.312774 0.001924 -0.000779 0Fe 4s 0.000621 -0.001099 0.233564 -0.416900 -0.004785 0.000996 0Fe 5s 0.007359 0.000810 1.865631 0.092761 0.035687 -0.009739 0Fe 6s 0.000457 0.000189 0.156777 -0.162653 -0.000194 -0.000575 0Fe 1pz 0.001061 -0.000465 -0.020877 -0.017264 -0.000728 0.000021 0Fe 1px 0.048447 0.014438 0.000325 0.000402 0.000311 0.001682 0Fe 1py -0.014487 0.048813 0.000038 -0.000699 0.003393 -0.000345 0Fe 2pz -0.004070 0.001843 0.080907 0.074384 0.003186 -0.000120 0Fe 2px -0.186961 -0.055720 -0.001265 -0.001693 -0.001200 -0.006178 0Fe 2py 0.055919 -0.188456 -0.000183 0.002846 -0.013067 0.001326 0Fe 3pz 0.004846 -0.002803 -0.125574 -0.141199 -0.007363 0.000416 0Fe 3px 0.237965 0.070951 0.002137 0.002921 0.001488 0.004317 0Fe 3py -0.071292 0.240626 0.000409 -0.004647 0.015876 -0.001592 0Fe 1dz2 0.001709 0.000111 0.028585 0.166402 -0.000288 -0.000347 0Fe 1dxz 0.042684 0.010280 -0.001399 -0.005759 0.000338 0.004752 0Fe 1dyz -0.013801 0.038357 0.000632 0.002753 0.005706 -0.001050 0Fe 1dx2y2 0.030989 -0.109576 -0.000456 0.000157 -0.017675 0.001482 0Fe 1dxy -0.106926 -0.032062 0.000186 -0.000125 -0.001605 -0.016605 0Fe 2dz2 0.000531 -0.000139 -0.026835 -0.021443 0.000563 -0.000218 0Fe 2dxz 0.013970 0.004852 0.001116 0.000629 -0.000009 -0.005425 0Fe 2dyz -0.003788 0.015055 -0.000823 -0.000399 -0.005933 0.001233 0Fe 2dx2y2 -0.009602 0.031666 0.000473 -0.000022 0.028776 -0.002467 0Fe 2dxy 0.031497 0.008812 -0.000091 0.000188 0.002634 0.028533 0Fe 3dz2 -0.009326 0.001260 0.141960 -0.276663 0.002354 0.000535 0Fe 3dxz -0.242887 -0.067498 -0.004358 0.009753 -0.000480 0.016127 0Fe 3dyz 0.074061 -0.233212 0.003736 -0.003074 0.014883 -0.002369 0Fe 3dx2y2 -0.056792 0.214228 0.000051 -0.000315 -0.061069 0.005153 0Fe 3dxy 0.204336 0.064985 -0.000234 -0.000543 -0.005824 -0.062438 0Fe 4pz 0.001613 -0.001942 -1.551834 -0.067449 -0.007377 0.011523 0Fe 4px 0.200422 0.059474 0.031652 0.003186 0.011600 0.134289 0Fe 4py -0.060388 0.201034 -0.019138 0.000910 0.119385 -0.010825 0Fe 4dz2 0.010724 -0.001923 -0.153517 0.022264 0.010048 -0.022292 0Fe 4dxz 0.264115 0.079327 0.004559 -0.002177 -0.053219 -0.507487 0Fe 4dyz -0.073829 0.246683 -0.010097 -0.004261 -0.483877 0.033746 0Fe 4dx2y2 0.008855 -0.051047 -0.001621 -0.003028 -0.414144 0.047086 0Fe 4dxy -0.041456 -0.017477 -0.000265 -0.001785 -0.028602 -0.449692 0Fe 1f0 -0.001408 0.000284 -0.030395 0.005719 0.000415 0.000402 0Fe 1f+1 -0.021571 -0.007413 0.001662 -0.000259 0.000694 0.006413 0Fe 1f-1 0.005822 -0.022923 -0.000852 0.000392 0.006216 -0.000366 0Fe 1f+2 0.008489 -0.026511 0.000306 -0.000473 0.005337 -0.000696 0Fe 1f-2 -0.027660 -0.007284 -0.000365 0.000940 0.000275 0.005564 0Fe 1f+3 -0.000327 -0.000893 0.000123 -0.000198 0.000134 0.000077 0Fe 1f-3 -0.000615 -0.000038 0.016766 -0.035278 -0.000503 0.000209 1N 1s 0.000199 -0.000042 0.055874 -0.052235 0.000407 0.000064 1N 2s 0.000647 -0.000141 0.179305 -0.170700 0.001263 0.000224 1N 3s -0.004421 0.001728 -1.247994 1.557543 -0.007023 -0.004417 1N 4s 0.005973 -0.003990 1.651258 -2.980725 0.005944 0.012783 1N 5s -0.005907 -0.001674 -2.287918 0.376279 -0.027477 0.013193 1N 1pz 0.009037 -0.001990 0.079170 -0.176743 0.004013 -0.003980 1N 1px 0.374632 0.112703 -0.003202 0.004970 -0.023295 -0.255274 1N 1py -0.107639 0.365654 -0.002219 -0.006946 -0.250242 0.023153 1N 2pz -0.011080 0.006170 0.499034 1.277782 0.004712 -0.002311 1N 2px -0.549748 -0.166085 -0.008916 -0.029871 0.044347 0.487824 1N 2py 0.156459 -0.533286 0.011875 0.022848 0.478484 -0.044477 1N 3pz 0.003775 -0.003783 -2.395938 0.487423 -0.018962 -0.007217 1N 3px 0.512127 0.154478 0.050298 -0.011479 -0.063360 -0.712709 1N 3py -0.145451 0.494087 -0.034298 -0.003554 -0.682225 0.062818 1N 1dz2 -0.000659 0.000106 0.001399 -0.023412 0.000155 -0.000218 1N 1dxz -0.016728 -0.005321 0.000001 0.000782 -0.000542 -0.008425 1N 1dyz 0.004783 -0.017149 0.000066 -0.000347 -0.008073 0.001091 1N 1dx2y2 0.004381 -0.014224 -0.000047 0.000108 0.013381 -0.000975 1N 1dxy -0.014566 -0.003820 0.000012 0.000065 0.001324 0.013340 1N 2dz2 -0.014210 0.000626 -0.350662 -0.722247 -0.007665 0.003408 1N 2dxz -0.292250 -0.087662 0.013392 0.027347 -0.007871 -0.099306 1N 2dyz 0.087523 -0.297320 -0.008332 -0.012550 -0.096911 0.010931 1N 2dx2y2 0.025452 -0.063982 -0.000196 0.000329 0.069482 -0.004141 1N 2dxy -0.073905 -0.014597 0.000320 0.000583 0.008098 0.068473 1N 1f0 0.000820 0.000023 0.013540 0.041902 0.000370 -0.000439 1N 1f+1 0.010363 0.003714 -0.000720 -0.002304 -0.000165 0.000387 1N 1f-1 -0.002703 0.011242 0.000367 0.001115 0.000361 -0.000282 1N 1f+2 -0.004940 0.015644 -0.000017 -0.000049 -0.006078 0.000558 1N 1f-2 0.016137 0.004315 0.000008 0.000006 -0.000546 -0.006276 1N 1f+3 0.000454 0.000555 0.000136 -0.000101 -0.000167 -0.000202 1N 1f-3 0.000582 -0.000457 -0.001956 -0.002881 0.000293 -0.000217 2O 1s -0.000046 -0.000020 -0.012036 -0.005409 -0.000139 0.000098 2O 2s -0.000133 -0.000040 -0.034065 -0.009268 -0.000352 0.000232 2O 3s 0.000419 -0.000414 0.129527 -0.192005 0.000100 0.000956 2O 4s 0.001313 0.003656 0.140615 1.469102 0.009611 -0.012696 2O 5s -0.005286 0.000380 -0.903958 0.645975 -0.007890 -0.000247 2O 1pz -0.001319 0.000256 0.174824 -0.115382 0.003129 -0.002975 2O 1px -0.050399 -0.014150 -0.004413 0.002610 -0.014051 -0.144234 2O 1py 0.016817 -0.053350 0.000840 -0.001702 -0.145217 0.013796 2O 2pz 0.001739 0.002598 0.010572 1.216041 0.004663 -0.007776 2O 2px 0.026216 0.007180 0.000047 -0.027416 0.010376 0.106809 2O 2py -0.009011 0.027969 0.000925 0.014654 0.108566 -0.010501 2O 3pz -0.006238 0.001474 0.137573 0.090586 0.001400 0.000449 2O 3px -0.215754 -0.063778 -0.002461 -0.002054 0.005486 0.067656 2O 3py 0.064356 -0.215025 0.001243 0.003922 0.060720 -0.005378 2O 1dz2 -0.000022 -0.000017 -0.002359 -0.008327 -0.000154 0.000286 2O 1dxz -0.000623 -0.000167 0.000116 0.000335 0.000499 0.005171 2O 1dyz 0.000165 -0.000501 -0.000036 -0.000122 0.005038 -0.000453 2O 1dx2y2 -0.000327 0.001196 0.000006 -0.000001 0.000547 -0.000174 2O 1dxy 0.001158 0.000355 0.000000 0.000005 -0.000051 0.000742 2O 2dz2 -0.006780 0.002461 0.532968 0.024362 0.008164 -0.006129 2O 2dxz -0.178675 -0.050938 -0.020886 -0.001272 -0.009452 -0.089716 2O 2dyz 0.055821 -0.180541 0.009105 0.001848 -0.091433 0.008223 2O 2dx2y2 -0.010152 0.050425 0.000316 -0.000160 -0.016028 0.003484 2O 2dxy 0.043170 0.017170 -0.000274 -0.000135 0.000402 -0.018569 2O 1f0 0.000572 0.000020 -0.020239 0.071424 0.000054 -0.000785 2O 1f+1 0.008968 0.002534 0.001063 -0.003879 -0.000298 -0.004645 2O 1f-1 -0.002654 0.008480 -0.000676 0.001959 -0.004497 0.000524 2O 1f+2 0.000993 -0.004667 -0.000024 0.000080 0.003680 -0.000169 2O 1f-2 -0.004090 -0.001534 0.000033 -0.000050 0.000469 0.003548 2O 1f+3 -0.000022 -0.000144 0.000006 -0.000001 0.000109 0.000058 2O 1f-3 -0.000130 0.000020 -0.000128 -0.000086 -0.000050 0.000104 3Cl 1s -0.002041 0.006928 -0.001571 0.000156 0.002756 -0.000248 3Cl 2s -0.002331 0.007910 -0.001649 -0.000313 0.003112 -0.000279 3Cl 3s 0.015075 -0.051166 0.011763 -0.001511 -0.020673 0.001863 3Cl 4s -0.069054 0.234571 -0.056173 0.022155 0.111953 -0.010112 3Cl 5s 0.102455 -0.349318 0.017567 -0.033652 -0.192829 0.017687 3Cl 1pz -0.000492 -0.003974 -0.069189 0.031373 0.075839 -0.013347 3Cl 1px -0.057833 -0.017245 0.001489 -0.001561 -0.023795 -0.234825 3Cl 1py 0.010649 -0.036939 -0.029620 0.034619 -0.026075 0.003309 3Cl 2pz 0.000819 -0.009280 -0.081488 0.035419 0.090060 -0.015925 3Cl 2px -0.065765 -0.019536 0.001742 -0.001813 -0.028473 -0.281385 3Cl 2py 0.015599 -0.053891 -0.033835 0.045021 -0.030987 0.003938 3Cl 3pz -0.003556 0.046492 0.431759 -0.189690 -0.481802 0.085244 3Cl 3px 0.349258 0.103798 -0.009232 0.009699 0.152478 1.507156 3Cl 3py -0.080758 0.279073 0.179044 -0.236859 0.165759 -0.021074 3Cl 4pz 0.015232 -0.083599 -0.425621 0.164338 0.484239 -0.087854 3Cl 4px -0.318388 -0.093964 0.009007 -0.009390 -0.160661 -1.596709 3Cl 4py 0.102693 -0.353400 -0.150025 0.257530 -0.173664 0.022065 3Cl 5pz -0.019763 0.070985 0.241369 0.043992 0.002178 0.023923 3Cl 5px 0.014510 0.003314 -0.004727 0.002358 0.085126 0.919078 3Cl 5py -0.081193 0.278293 -0.052491 -0.075106 0.099365 -0.012145 3Cl 1dz2 0.000719 -0.013519 -0.029263 0.092733 0.025238 -0.000805 3Cl 1dxz -0.079764 -0.024541 0.004737 -0.001220 0.003496 0.045327 3Cl 1dyz -0.043711 0.135781 0.089730 0.147255 0.041986 0.001184 3Cl 1dx2y2 0.027006 -0.087221 0.152326 0.082344 -0.014400 0.001331 3Cl 1dxy -0.174547 -0.054546 -0.001930 -0.002794 0.019037 0.221715 3Cl 2dz2 0.003326 0.001041 0.015564 -0.104534 -0.047467 0.002550 3Cl 2dxz 0.087827 0.026960 -0.005225 0.001701 -0.003573 -0.055681 3Cl 2dyz 0.043580 -0.132750 -0.115741 -0.196855 -0.080339 0.000908 3Cl 2dx2y2 -0.021407 0.068195 -0.193784 -0.071309 0.025891 -0.002364 3Cl 2dxy 0.209222 0.064964 0.002551 0.003589 -0.024507 -0.291045 3Cl 1f0 0.022347 -0.091837 -0.296688 -0.131614 0.022255 -0.001915 3Cl 1f+1 -0.073781 -0.023314 0.011563 0.000665 -0.001657 -0.003841 3Cl 1f-1 -0.079885 0.218230 -0.064872 0.306893 -0.033668 0.003420 3Cl 1f+2 0.073019 -0.210228 -0.113332 -0.194723 -0.013098 -0.001680 3Cl 1f-2 -0.422795 -0.129129 0.010000 -0.003222 0.004312 0.034757 3Cl 1f+3 -0.367943 -0.115852 -0.004388 -0.005905 0.016245 0.173873 3Cl 1f-3 0.018208 -0.091121 -0.242598 -0.227031 0.018540 -0.000419 4Cl 1s -0.005047 -0.005270 -0.001532 0.000161 -0.001539 -0.002141 4Cl 2s -0.005758 -0.006013 -0.001645 -0.000296 -0.001729 -0.002433 4Cl 3s 0.037281 0.038921 0.011461 -0.001538 0.011533 0.016066 4Cl 4s -0.171334 -0.178578 -0.054278 0.021706 -0.061791 -0.087687 4Cl 5s 0.257460 0.266897 0.012861 -0.031351 0.104588 0.152779 4Cl 1pz 0.000429 0.003188 -0.067482 0.030653 -0.039140 -0.055735 4Cl 1px -0.044938 -0.004930 0.027155 -0.029936 0.081000 -0.080838 4Cl 1py 0.024640 -0.049322 0.013481 -0.017296 -0.171677 0.105561 4Cl 2pz 0.003765 0.007233 -0.079265 0.034412 -0.046323 -0.065906 4Cl 2px -0.058483 -0.013571 0.030935 -0.038769 0.097218 -0.096569 4Cl 2py 0.023787 -0.060474 0.015261 -0.022446 -0.205740 0.126756 4Cl 3pz -0.018057 -0.036236 0.420133 -0.184564 0.247811 0.352800 4Cl 3px 0.306253 0.067233 -0.164072 0.204040 -0.520498 0.516998 4Cl 3py -0.128903 0.318565 -0.080937 0.118201 1.101524 -0.678857 4Cl 4pz 0.044608 0.063845 -0.412737 0.158708 -0.246394 -0.351194 4Cl 4px -0.341231 -0.127443 0.139157 -0.220604 0.551525 -0.544716 4Cl 4py 0.082473 -0.327168 0.066452 -0.128889 -1.165268 0.721380 4Cl 5pz -0.043517 -0.051506 0.232784 0.043728 -0.020583 -0.032166 4Cl 5px 0.182084 0.181264 0.038092 0.062448 -0.317466 0.313381 4Cl 5py 0.090315 0.114493 0.030760 0.040860 0.659334 -0.422226 4Cl 1dz2 0.007250 0.012590 -0.032313 0.093583 -0.019257 -0.032618 4Cl 1dxz 0.054820 0.117918 -0.073956 -0.129577 0.009298 0.048868 4Cl 1dyz 0.101660 -0.003552 -0.047194 -0.072278 0.045488 -0.002059 4Cl 1dx2y2 0.079835 -0.142158 -0.073765 -0.037110 0.147667 -0.112343 4Cl 1dxy -0.120763 0.006063 -0.132331 -0.072463 -0.094490 0.059913 4Cl 2dz2 0.001466 -0.003566 0.018680 -0.105163 0.033454 0.053827 4Cl 2dxz -0.050039 -0.118295 0.095867 0.172368 -0.025423 -0.081350 4Cl 2dyz -0.105977 0.010310 0.060598 0.096188 -0.063989 -0.008299 4Cl 2dx2y2 -0.109049 0.155884 0.093632 0.030828 -0.191159 0.151382 4Cl 2dxy 0.122214 -0.030779 0.168706 0.064088 0.125929 -0.072519 4Cl 1f0 0.059652 0.070092 -0.295667 -0.131514 -0.015146 -0.021685 4Cl 1f+1 0.120090 0.165775 0.061842 -0.267764 -0.010178 -0.014975 4Cl 1f-1 0.136808 0.026825 0.017961 -0.153323 -0.008917 -0.007296 4Cl 1f+2 0.190599 -0.344138 0.049399 0.103510 0.016999 -0.024731 4Cl 1f-2 -0.298723 0.025526 0.105120 0.167522 -0.025692 0.003792 4Cl 1f+3 0.276575 -0.271685 0.002845 0.004477 0.137752 -0.097206 4Cl 1f-3 0.054373 0.074508 -0.246993 -0.227938 -0.007626 -0.014339 5Cl 1s 0.007081 -0.001661 -0.001571 0.000211 -0.001071 0.002445 5Cl 2s 0.008063 -0.001903 -0.001706 -0.000246 -0.001187 0.002793 5Cl 3s -0.052303 0.012264 0.011753 -0.001915 0.008025 -0.018340 5Cl 4s 0.240353 -0.055969 -0.055648 0.023797 -0.043016 0.099698 5Cl 5s -0.361281 0.082307 0.014868 -0.035223 0.072452 -0.172914 5Cl 1pz -0.003736 0.001684 -0.069362 0.032149 -0.030492 0.058599 5Cl 1px -0.040589 -0.021132 -0.023518 0.027920 -0.094894 -0.066663 5Cl 1py 0.006693 -0.054851 0.013969 -0.018173 -0.187789 -0.071515 5Cl 2pz -0.009336 0.003309 -0.081404 0.036313 -0.036104 0.069236 5Cl 2px -0.056380 -0.021428 -0.026557 0.036507 -0.113889 -0.079599 5Cl 2py 0.013542 -0.063790 0.015759 -0.023531 -0.224985 -0.085923 5Cl 3pz 0.046586 -0.016690 0.431583 -0.194610 0.193151 -0.370671 5Cl 3px 0.293425 0.115509 0.141006 -0.191828 0.609691 0.426020 5Cl 3py -0.068415 0.337950 -0.083728 0.123924 1.204732 0.460287 5Cl 4pz -0.086185 0.026958 -0.423245 0.169321 -0.192781 0.367868 5Cl 4px -0.353399 -0.084396 -0.116066 0.209348 -0.646269 -0.447765 5Cl 4py 0.112062 -0.320051 0.069003 -0.134884 -1.274505 -0.490102 5Cl 5pz 0.075108 -0.022865 0.233272 0.042512 -0.006131 0.047158 5Cl 5px 0.248168 -0.050128 -0.050751 -0.061187 0.376574 0.249273 5Cl 5py -0.139513 0.046878 0.030960 0.043330 0.722300 0.291662 5Cl 1dz2 -0.005442 0.000461 -0.026024 0.103715 -0.014874 0.038247 5Cl 1dxz 0.110768 -0.077022 0.072869 0.121428 0.006357 0.049066 5Cl 1dyz -0.087858 -0.061101 -0.041746 -0.069657 0.049912 -0.004922 5Cl 1dx2y2 0.004705 -0.159692 -0.076071 -0.041433 0.166239 0.082206 5Cl 1dxy -0.093809 -0.067055 0.134789 0.075892 0.099822 0.041231 5Cl 2dz2 -0.006484 0.002753 0.010728 -0.118639 0.025973 -0.063637 5Cl 2dxz -0.105469 0.080882 -0.092800 -0.163867 0.000830 -0.083227 5Cl 2dyz 0.087331 0.069844 0.053549 0.094289 -0.067982 0.018136 5Cl 2dx2y2 0.012134 0.187170 0.096543 0.036695 -0.216648 -0.111398 5Cl 2dxy 0.081443 0.088196 -0.171919 -0.068441 -0.131942 -0.048071 5Cl 1f0 -0.069084 0.016629 -0.296252 -0.102404 -0.009750 0.021677 5Cl 1f+1 0.198251 -0.102294 -0.028510 0.286756 0.007946 -0.020311 5Cl 1f-1 -0.144837 -0.062721 0.010948 -0.165085 -0.008481 0.010039 5Cl 1f+2 0.008932 -0.404749 0.053890 0.084921 0.032086 0.025996 5Cl 1f-2 -0.222467 -0.178149 -0.092627 -0.146130 0.026844 -0.000954 5Cl 1f+3 0.085343 0.357547 -0.001273 -0.002214 -0.150564 -0.067493 5Cl 1f-3 -0.099946 0.019863 -0.250946 -0.235687 -0.002410 0.016739 150 151 152 153 154 155 2.19583 2.19716 2.20196 2.20822 2.24885 2.25172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000402 0.000161 0.000084 -0.004419 -0.006360 -0.000011 0Fe 2s 0.000964 0.000343 0.000227 -0.014224 0.029591 -0.000809 0Fe 3s 0.007231 0.002817 0.001555 -0.085571 -0.039005 -0.001503 0Fe 4s -0.011172 -0.004593 -0.002553 0.151941 -0.280725 0.010195 0Fe 5s -0.195720 -0.050049 -0.043328 2.494967 2.487589 -0.075102 0Fe 6s -0.023501 -0.007284 -0.005614 0.328325 -0.099975 0.003597 0Fe 1pz 0.000320 0.000098 0.000075 -0.000068 -0.036913 -0.001403 0Fe 1px -0.001460 0.013485 0.001088 -0.000296 -0.004897 -0.101335 0Fe 1py -0.012296 -0.000839 -0.000058 -0.000888 -0.007250 0.049515 0Fe 2pz -0.001736 -0.000492 -0.000406 0.006797 0.165785 0.005215 0Fe 2px 0.005909 -0.054435 -0.004465 0.001087 0.019553 0.411762 0Fe 2py 0.049531 0.003366 0.000253 0.003582 0.029686 -0.201218 0Fe 3pz 0.007023 0.001846 0.001581 -0.071019 -0.402010 -0.005769 0Fe 3px -0.010331 0.094302 0.008114 -0.000788 -0.032167 -0.726778 0Fe 3py -0.085012 -0.005660 -0.000591 -0.006314 -0.053926 0.355456 0Fe 1dz2 -0.002333 0.000517 -0.000708 0.034354 0.055739 0.000172 0Fe 1dxz -0.002149 0.026143 -0.001721 -0.000780 0.000632 0.036315 0Fe 1dyz -0.026383 -0.002045 -0.000047 0.000221 0.001695 -0.017553 0Fe 1dx2y2 -0.004703 -0.000901 -0.000119 0.001334 0.006179 -0.059530 0Fe 1dxy 0.000612 0.004341 -0.001721 0.000398 0.007221 0.123625 0Fe 2dz2 0.000925 -0.000559 0.000367 -0.014187 0.009136 0.001329 0Fe 2dxz 0.002118 -0.021709 0.001111 0.000110 0.001545 0.035277 0Fe 2dyz 0.021838 0.001423 -0.000017 0.001731 0.002582 -0.017664 0Fe 2dx2y2 0.013920 0.001402 0.000109 -0.000347 -0.004922 0.044976 0Fe 2dxy 0.000198 -0.012959 0.001778 -0.000269 -0.005684 -0.094484 0Fe 3dz2 -0.021919 -0.006552 -0.004993 0.292751 -0.013868 -0.016965 0Fe 3dxz 0.000395 -0.007767 0.002462 -0.010562 -0.020864 -0.341627 0Fe 3dyz 0.009268 0.001511 0.000117 -0.001545 -0.015084 0.168210 0Fe 3dx2y2 -0.027321 -0.001545 -0.000003 -0.002400 -0.001475 0.028266 0Fe 3dxy -0.002001 0.024231 -0.000527 -0.000539 -0.002391 -0.053489 0Fe 4pz 0.173443 0.045681 0.039776 -2.318580 -0.440437 0.035793 0Fe 4px 0.015181 -0.200956 -0.005543 0.050489 0.054325 0.816428 0Fe 4py 0.194003 0.013528 0.002042 -0.018747 0.052218 -0.402476 0Fe 4dz2 -0.037038 0.012341 -0.012835 0.670318 0.053498 0.005986 0Fe 4dxz -0.065883 0.741993 -0.047857 -0.016891 0.006217 0.130832 0Fe 4dyz -0.780551 -0.050578 -0.000957 -0.024542 0.008381 -0.060949 0Fe 4dx2y2 -0.391921 -0.041934 0.000064 -0.024820 -0.020991 0.175337 0Fe 4dxy -0.012504 0.393014 -0.017435 0.002975 -0.020363 -0.357894 0Fe 1f0 0.001328 0.000139 0.000382 -0.022913 0.075546 -0.002733 0Fe 1f+1 0.000522 -0.007079 0.000346 0.001281 -0.004862 -0.012153 0Fe 1f-1 0.007510 0.000556 0.000031 -0.000740 0.001747 0.005872 0Fe 1f+2 0.000663 0.000274 -0.000119 0.000028 -0.002120 0.008515 0Fe 1f-2 -0.000204 -0.000660 0.000086 -0.000526 0.001303 -0.017446 0Fe 1f+3 -0.000013 0.000290 0.004163 0.000198 -0.000598 0.000026 0Fe 1f-3 -0.001515 -0.000561 -0.000394 0.022810 -0.093141 0.001725 1N 1s -0.002746 -0.000759 -0.000606 0.033327 0.013091 -0.000358 1N 2s -0.008609 -0.002382 -0.001896 0.103597 0.044612 -0.001148 1N 3s 0.036060 0.009833 0.007670 -0.353630 -0.467249 0.008541 1N 4s 0.002258 0.001118 0.001535 -0.329181 1.200976 -0.017108 1N 5s 0.332227 0.095988 0.074457 -4.392300 -1.391708 0.040073 1N 1pz 0.020394 0.009013 0.004334 -0.318135 0.428001 -0.002760 1N 1px -0.009198 0.114184 -0.006887 0.007627 0.005029 0.225248 1N 1py -0.127179 -0.009349 -0.000128 -0.002625 0.016052 -0.110884 1N 2pz 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0.011792 2O 2pz -0.095486 -0.026805 -0.022096 1.455689 -0.491815 0.001278 2O 2px -0.000126 0.025888 -0.002146 -0.031538 0.011976 0.004730 2O 2py -0.022180 -0.002296 -0.000098 0.013862 -0.007504 -0.002150 2O 3pz -0.026504 -0.010100 -0.005646 0.347313 0.012275 0.001904 2O 3px 0.009069 -0.097558 0.002201 -0.007453 0.003430 0.081129 2O 3py 0.099238 0.007217 0.000191 0.006296 0.008814 -0.039614 2O 1dz2 0.000930 0.000180 0.000222 -0.014162 0.000148 0.000366 2O 1dxz 0.000204 -0.002565 -0.000004 0.000599 0.000345 0.005836 2O 1dyz 0.002753 0.000168 0.000017 -0.000216 0.000349 -0.002881 2O 1dx2y2 0.000934 0.000128 0.000003 0.000059 0.000001 -0.000206 2O 1dxy 0.000002 -0.000979 0.000060 -0.000006 0.000009 0.000346 2O 2dz2 -0.045243 -0.011324 -0.010348 0.607366 0.241092 -0.008067 2O 2dxz 0.000807 0.020158 -0.002562 -0.023419 -0.008526 0.030386 2O 2dyz -0.024545 -0.001945 -0.000155 0.010173 0.009779 -0.014158 2O 2dx2y2 0.005142 0.000066 0.000062 0.000542 -0.001723 0.014207 2O 2dxy 0.000803 -0.005159 0.001180 -0.000543 -0.001904 -0.029743 2O 1f0 -0.003692 -0.001053 -0.000887 0.061363 -0.052055 0.001680 2O 1f+1 0.000123 0.001689 -0.000182 -0.003341 0.003611 0.011699 2O 1f-1 -0.002051 -0.000204 -0.000024 0.001843 -0.000818 -0.005701 2O 1f+2 0.000619 -0.000032 0.000005 0.000075 0.000249 -0.003100 2O 1f-2 0.000113 -0.000406 -0.000122 -0.000041 0.000360 0.006162 2O 1f+3 0.000016 0.000015 0.000238 0.000015 0.000016 0.000016 2O 1f-3 -0.000034 -0.000022 -0.000011 0.000407 0.000038 0.000213 3Cl 1s -0.001157 -0.000030 0.000072 -0.004306 0.005117 -0.000445 3Cl 2s -0.001484 -0.000053 0.000076 -0.004665 0.004405 0.000196 3Cl 3s 0.008515 0.000211 -0.000542 0.032434 -0.039447 0.003824 3Cl 4s -0.034344 -0.000238 0.003017 -0.173266 0.253028 -0.050779 3Cl 5s 0.048136 -0.000365 -0.005331 0.277346 -0.505703 0.242042 3Cl 1pz -0.230000 -0.019402 -0.005837 0.125561 0.077037 -0.036210 3Cl 1px 0.003142 0.036638 -0.181511 -0.005718 -0.000882 0.003683 3Cl 1py 0.093942 0.008370 0.001760 -0.073210 0.138603 -0.044918 3Cl 2pz -0.275521 -0.023237 -0.007029 0.151999 0.093773 -0.043243 3Cl 2px 0.003657 0.045067 -0.217302 -0.006845 -0.001141 0.003795 3Cl 2py 0.114793 0.010163 0.002085 -0.084890 0.164404 -0.057915 3Cl 3pz 1.483555 0.125147 0.037882 -0.820031 -0.509936 0.235929 3Cl 3px -0.019708 -0.242672 1.171676 0.036966 0.006152 -0.021236 3Cl 3py -0.616708 -0.054634 -0.011251 0.459528 -0.896854 0.313974 3Cl 4pz -1.593348 -0.134112 -0.040914 0.899704 0.562514 -0.251417 3Cl 4px 0.019339 0.282612 -1.250477 -0.039606 -0.007252 0.019537 3Cl 4py 0.677153 0.059119 0.011531 -0.451955 0.936164 -0.384123 3Cl 5pz 0.989084 0.076754 0.020886 -0.479751 -0.179306 0.023531 3Cl 5px 0.003216 -0.358904 0.587511 0.016960 0.004493 0.024740 3Cl 5py -0.386823 -0.029455 -0.002073 0.022940 -0.071818 0.124305 3Cl 1dz2 0.196017 0.014475 0.000072 0.019113 -0.124184 -0.094132 3Cl 1dxz -0.006097 0.004275 -0.000370 0.000490 0.005024 0.040907 3Cl 1dyz 0.181487 0.012456 0.004392 -0.080174 0.013985 -0.012575 3Cl 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0.001369 -0.001507 0.000264 -0.004583 0.004554 0.000312 4Cl 3s -0.008451 0.008843 -0.001635 0.031930 -0.038827 0.004244 4Cl 4s 0.038513 -0.037062 0.008998 -0.171313 0.240164 -0.060904 4Cl 5s -0.057437 0.050060 -0.018523 0.277635 -0.436482 0.301566 4Cl 1pz 0.115673 -0.186407 0.018159 0.147417 0.068670 -0.048167 4Cl 1px 0.062682 -0.044400 0.092941 0.072235 -0.109420 0.052392 4Cl 1py -0.019111 -0.078177 -0.154318 0.037744 -0.060968 0.021918 4Cl 2pz 0.138166 -0.222861 0.021606 0.177960 0.083512 -0.057315 4Cl 2px 0.076917 -0.054552 0.111302 0.084132 -0.128432 0.066842 4Cl 2py -0.022907 -0.095290 -0.184703 0.043885 -0.071401 0.029290 4Cl 3pz -0.744227 1.200612 -0.116644 -0.960354 -0.454286 0.313040 4Cl 3px -0.413352 0.292876 -0.599854 -0.455329 0.701367 -0.363045 4Cl 3py 0.123807 0.512520 0.995782 -0.237498 0.390161 -0.158359 4Cl 4pz 0.796768 -1.286759 0.124180 1.049898 0.501947 -0.333686 4Cl 4px 0.463915 -0.321521 0.639242 0.454545 -0.717288 0.440369 4Cl 4py -0.141347 -0.567613 -1.060377 0.234710 -0.397615 0.202506 4Cl 5pz -0.505437 0.789847 -0.065513 -0.567643 -0.174838 0.040113 4Cl 5px -0.364290 0.138578 -0.298573 -0.060375 0.032640 -0.131220 4Cl 5py 0.204018 0.409743 0.474413 -0.009165 0.011582 -0.090046 4Cl 1dz2 -0.110939 0.161244 -0.009615 -0.000905 -0.149763 -0.121433 4Cl 1dxz 0.083207 -0.122750 0.010308 0.081964 -0.010617 0.029792 4Cl 1dyz 0.041842 -0.067969 0.005651 0.047518 -0.009278 -0.026207 4Cl 1dx2y2 0.126463 0.057148 0.103143 -0.013484 0.049822 0.068841 4Cl 1dxy -0.033131 -0.088143 -0.059084 -0.040140 0.091334 0.083527 4Cl 2dz2 0.145141 -0.207244 0.013089 -0.023702 0.202563 0.151627 4Cl 2dxz -0.116181 0.167875 -0.013064 -0.100339 0.039949 -0.060781 4Cl 2dyz -0.057571 0.094462 -0.006738 -0.058831 0.026624 0.018313 4Cl 2dx2y2 -0.174114 -0.086171 -0.116271 0.025791 -0.083684 -0.081679 4Cl 2dxy 0.054679 0.109624 0.065009 0.068956 -0.151116 -0.087562 4Cl 1f0 0.004775 0.008038 0.006489 -0.073536 -0.099386 -0.082520 4Cl 1f+1 0.092834 -0.093315 0.032497 0.009069 0.119676 0.210332 4Cl 1f-1 0.006008 -0.086537 -0.043232 -0.007427 0.064889 0.123325 4Cl 1f+2 -0.016819 0.002958 -0.002808 -0.011195 -0.009727 0.007950 4Cl 1f-2 -0.007426 0.026358 -0.003742 -0.030404 -0.008214 0.068733 4Cl 1f+3 0.051058 0.040390 0.095795 0.006130 -0.004120 -0.042923 4Cl 1f-3 -0.004674 0.006042 -0.002931 -0.011556 -0.005950 0.186142 5Cl 1s 0.000915 0.001532 -0.000090 -0.004179 0.005118 0.000552 5Cl 2s 0.001098 0.001901 -0.000140 -0.004510 0.004511 -0.000792 5Cl 3s -0.006806 -0.011334 0.000675 0.031489 -0.039388 -0.005150 5Cl 4s 0.031680 0.049743 -0.003906 -0.168602 0.248729 0.092419 5Cl 5s -0.049159 -0.071293 0.010733 0.271052 -0.481679 -0.503917 5Cl 1pz 0.084031 0.194885 -0.018704 0.150896 0.080854 0.083096 5Cl 1px -0.058452 -0.058146 0.096315 -0.076717 0.113633 0.078113 5Cl 1py -0.030587 0.074783 0.152377 0.044529 -0.064643 -0.041348 5Cl 2pz 0.100246 0.232746 -0.022335 0.182128 0.097849 0.098953 5Cl 2px -0.071555 -0.071324 0.115272 -0.089525 0.134082 0.101451 5Cl 2py 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0.239420 -0.012701 -0.012572 0.171702 -0.294353 5Cl 2dxz 0.073291 0.164355 -0.010769 0.106540 -0.063643 -0.044308 5Cl 2dyz -0.045309 -0.094705 0.010978 -0.063838 0.033173 0.022243 5Cl 2dx2y2 -0.188344 0.052259 0.116273 0.026103 -0.069342 0.113269 5Cl 2dxy -0.068856 0.105332 0.066240 -0.062835 0.133770 -0.187784 5Cl 1f0 -0.002529 -0.018773 0.000244 -0.075174 -0.094140 0.191460 5Cl 1f+1 -0.077317 -0.104508 0.033634 -0.002929 -0.074156 0.368296 5Cl 1f-1 -0.007120 0.090595 0.045103 -0.000091 0.045231 -0.209968 5Cl 1f+2 -0.008401 -0.000154 -0.006599 -0.010728 -0.007224 -0.071813 5Cl 1f-2 0.005501 0.021140 -0.008719 0.034170 0.015536 0.128378 5Cl 1f+3 -0.056543 0.033478 0.095202 -0.002139 -0.000267 -0.005166 5Cl 1f-3 -0.004280 -0.006482 0.002100 -0.010856 -0.034703 -0.320260 156 157 158 159 160 161 2.25218 2.32819 2.32975 2.34978 2.51637 2.52149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000645 -0.000906 0.001010 0.048153 -0.050592 -0.002705 0Fe 2s 0.001863 0.000043 -0.000215 0.010936 -0.046505 -0.002477 0Fe 3s -0.005854 -0.012510 0.013674 0.687178 -0.780009 -0.041688 0Fe 4s -0.014986 0.011113 -0.010705 -0.742361 1.211358 0.064576 0Fe 5s 0.173627 -0.002129 0.011491 0.676353 -4.621767 -0.248859 0Fe 6s -0.004157 0.002363 -0.000444 -0.175276 0.144297 0.007605 0Fe 1pz -0.002259 0.000358 -0.001443 -0.129390 0.144222 0.009561 0Fe 1px 0.049354 -0.085935 -0.011979 0.000887 -0.007323 0.093020 0Fe 1py 0.100995 0.011958 -0.086657 0.001347 0.013222 -0.005843 0Fe 2pz 0.010246 -0.001797 0.006280 0.551415 -0.588976 -0.038428 0Fe 2px -0.200567 0.353435 0.049257 -0.004052 0.028657 -0.351324 0Fe 2py -0.410400 -0.049191 0.356323 -0.005207 -0.050549 0.022057 0Fe 3pz -0.025533 0.006567 -0.014977 -1.173781 0.851545 0.051146 0Fe 3px 0.354204 -0.641800 -0.089302 0.011029 -0.033052 0.310578 0Fe 3py 0.724807 0.089434 -0.646399 0.006444 0.049633 -0.019417 0Fe 1dz2 0.004196 -0.008214 0.003376 0.075484 -0.092871 -0.004594 0Fe 1dxz 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0.581875 -0.066983 3Cl 5pz 0.027846 0.012844 -0.122529 0.055477 -0.004027 -0.013706 3Cl 5px -0.012400 -0.101837 -0.011677 -0.003616 0.006551 -0.145058 3Cl 5py 0.245964 0.003499 -0.024055 0.057760 0.022891 -0.014059 3Cl 1dz2 -0.212041 0.018076 -0.123600 -0.109904 -0.149837 -0.002109 3Cl 1dxz -0.014853 -0.015013 0.002766 0.005074 0.001539 0.025135 3Cl 1dyz -0.022780 0.023306 -0.200440 -0.151259 0.023549 -0.015705 3Cl 1dx2y2 -0.179242 -0.007979 0.037731 0.074277 -0.132712 0.009291 3Cl 1dxy 0.010010 -0.325313 -0.040448 -0.003041 0.005747 -0.133118 3Cl 2dz2 0.267756 -0.028745 0.198651 0.187348 0.244135 -0.001781 3Cl 2dxz 0.017408 0.034735 -0.001634 -0.006799 -0.002130 -0.038137 3Cl 2dyz 0.069654 -0.025989 0.237236 0.187755 -0.066353 0.030300 3Cl 2dx2y2 0.201650 0.000593 0.015612 -0.039691 0.243400 -0.024686 3Cl 2dxy -0.016165 0.468772 0.059235 0.004905 -0.007142 0.179192 3Cl 1f0 -0.138673 -0.008911 0.104292 0.094023 -0.140227 0.006341 3Cl 1f+1 0.006358 0.135988 0.021916 0.004409 -0.001771 0.077266 3Cl 1f-1 -0.410761 0.034997 -0.260076 -0.132989 -0.155056 0.001310 3Cl 1f+2 -0.092281 -0.036062 0.281092 0.215163 -0.162035 0.007237 3Cl 1f-2 -0.006172 -0.086903 -0.001736 0.005926 -0.001978 0.111998 3Cl 1f+3 -0.024456 -0.424636 -0.051811 -0.002922 -0.000805 -0.072177 3Cl 1f-3 0.292782 0.017575 -0.103295 -0.137832 0.107338 -0.011734 4Cl 1s 0.000917 -0.000884 -0.000744 0.001319 0.002328 -0.010223 4Cl 2s -0.000266 0.000203 0.000076 0.000282 0.002587 -0.008554 4Cl 3s -0.007801 0.007534 0.006270 -0.010806 -0.018153 0.080910 4Cl 4s 0.098887 -0.096295 -0.075852 0.110161 0.119546 -0.585308 4Cl 5s -0.460020 0.370274 0.283700 -0.385963 -0.234263 1.199808 4Cl 1pz 0.073968 0.008651 0.007384 -0.036439 -0.010135 -0.048326 4Cl 1px -0.075605 0.026824 0.062645 -0.024182 -0.045529 0.124401 4Cl 1py -0.042670 0.060132 -0.022982 -0.011839 -0.026427 0.071597 4Cl 2pz 0.087970 0.004075 0.003963 -0.037312 -0.009548 -0.057188 4Cl 2px -0.097112 0.039357 0.075900 -0.036094 -0.049331 0.151782 4Cl 2py 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-0.159356 -0.119226 0.189108 0.215465 -0.156322 4Cl 2dxz 0.046030 0.171083 0.114355 -0.172050 0.005272 -0.327286 4Cl 2dyz 0.056363 0.067900 0.091971 -0.090521 0.002168 -0.159928 4Cl 2dx2y2 0.067510 -0.246537 0.327797 0.012127 -0.061789 0.158783 4Cl 2dxy 0.150858 0.160426 -0.173093 0.041274 -0.149724 0.456608 4Cl 1f0 0.118006 -0.077087 -0.065443 0.096261 -0.121681 0.112443 4Cl 1f+1 -0.318177 -0.140392 -0.191888 0.120588 0.118967 -0.040720 4Cl 1f-1 -0.172514 -0.175125 0.016858 0.062684 0.077196 -0.073698 4Cl 1f+2 -0.054881 0.164362 0.032574 -0.117319 0.074767 -0.148509 4Cl 1f-2 -0.071028 0.158281 0.177320 -0.188165 0.106627 -0.125960 4Cl 1f+3 -0.035697 0.268952 -0.332855 0.005985 -0.004870 0.035143 4Cl 1f-3 -0.272547 0.079691 0.063823 -0.144060 0.062232 -0.251279 5Cl 1s 0.000405 0.001052 -0.000473 0.001363 0.001382 0.011270 5Cl 2s 0.000268 -0.000181 0.000033 0.000274 0.001780 0.009511 5Cl 3s -0.003177 -0.008924 0.003970 -0.011181 -0.010668 -0.089170 5Cl 4s 0.024153 0.111631 -0.047103 0.114833 0.065747 0.643774 5Cl 5s -0.069317 -0.423860 0.174111 -0.403496 -0.125018 -1.318786 5Cl 1pz 0.012079 -0.007204 0.002681 -0.035871 -0.013118 0.056594 5Cl 1px 0.010403 0.042821 -0.053684 0.027255 0.034372 0.136640 5Cl 1py -0.012033 -0.052082 -0.038262 -0.014218 -0.020065 -0.080273 5Cl 2pz 0.014460 -0.001195 0.000276 -0.036041 -0.013261 0.067402 5Cl 2px 0.013238 0.057892 -0.063072 0.039766 0.035690 0.165743 5Cl 2py -0.014051 -0.063268 -0.039293 -0.021275 -0.020442 -0.095075 5Cl 3pz -0.078930 0.011154 -0.003279 0.206097 0.079741 -0.391278 5Cl 3px -0.071709 -0.317609 0.351352 -0.215599 -0.214227 -0.958335 5Cl 3py 0.077094 0.350993 0.222140 0.115054 0.123244 0.552444 5Cl 4pz 0.085268 0.059963 -0.024980 -0.174019 -0.089460 0.451065 5Cl 4px 0.083426 0.411561 -0.375341 0.285887 0.236616 1.133079 5Cl 4py -0.082602 -0.393554 -0.180617 -0.155818 -0.133299 -0.638046 5Cl 5pz -0.017944 -0.115173 0.045398 0.052856 -0.036160 0.144778 5Cl 5px -0.031381 -0.039648 -0.038628 0.045048 -0.029686 0.143420 5Cl 5py -0.008469 -0.026228 -0.088590 -0.027218 0.003112 -0.159274 5Cl 1dz2 0.008895 -0.123056 0.048791 -0.124632 -0.135072 -0.061186 5Cl 1dxz -0.018781 -0.154155 0.045955 -0.136390 -0.007556 0.173427 5Cl 1dyz -0.038176 0.078062 -0.054739 0.079511 0.006697 -0.090518 5Cl 1dx2y2 0.015646 -0.118831 -0.259382 -0.032143 0.028472 0.062148 5Cl 1dxy 0.017652 -0.041786 -0.156359 0.063839 -0.071938 -0.230146 5Cl 2dz2 -0.010756 0.192829 -0.076419 0.207599 0.201922 0.165062 5Cl 2dxz 0.017354 0.180425 -0.042329 0.163861 0.008112 -0.370080 5Cl 2dyz 0.049165 -0.082353 0.079443 -0.095676 -0.008085 0.199141 5Cl 2dx2y2 -0.027151 0.140951 0.385852 0.012057 -0.045356 -0.184253 5Cl 2dxy -0.021083 0.113277 0.204579 -0.032166 0.109035 0.487083 5Cl 1f0 0.006904 0.068347 -0.027778 0.086362 -0.121423 -0.138802 5Cl 1f+1 0.025185 -0.200682 0.149359 -0.142795 -0.098094 -0.037699 5Cl 1f-1 -0.008692 0.174336 0.053125 0.081479 0.064378 0.065463 5Cl 1f+2 -0.033150 -0.157244 -0.042837 -0.112707 0.067296 0.152914 5Cl 1f-2 -0.007105 0.187198 -0.134430 0.197749 -0.100738 -0.176369 5Cl 1f+3 0.053476 0.159771 0.392399 -0.006274 0.006332 0.037237 5Cl 1f-3 -0.025161 -0.080185 0.029807 -0.137139 0.033278 0.268825 162 163 164 165 166 167 2.52249 2.66693 2.66727 2.93677 3.01602 3.40630 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.005964 0.000129 0.000068 0.078763 -0.089210 -0.000045 0Fe 2s 0.005552 0.000107 0.000083 0.076694 -0.106039 -0.000054 0Fe 3s 0.092067 0.001975 0.001092 1.228867 -1.423685 -0.000717 0Fe 4s -0.143613 -0.002569 -0.001675 -1.598996 2.077459 0.001152 0Fe 5s 0.554801 0.006841 0.003575 -1.800490 -6.537044 -0.007913 0Fe 6s -0.016493 -0.000252 -0.000365 0.137418 0.437185 0.000867 0Fe 1pz -0.017617 0.000992 0.000003 0.090818 -0.021123 0.000393 0Fe 1px 0.006709 0.034856 0.020564 -0.002020 0.000356 0.013433 0Fe 1py 0.092155 -0.020591 0.035190 0.001149 -0.000237 -0.001304 0Fe 2pz 0.071567 -0.003847 0.000004 -0.381806 0.090571 -0.001711 0Fe 2px -0.025419 -0.135785 -0.080076 0.008514 -0.001519 -0.058008 0Fe 2py -0.347937 0.080220 -0.137036 -0.004849 0.001025 0.005616 0Fe 3pz -0.099874 0.003883 -0.000219 0.666076 -0.129225 0.003793 0Fe 3px 0.022981 0.145919 0.085685 -0.015134 0.001811 0.120431 0Fe 3py 0.306157 -0.086284 0.146815 0.008729 -0.001560 -0.011520 0Fe 1dz2 0.010263 -0.000439 0.000051 -0.259346 0.356186 -0.033183 0Fe 1dxz -0.000024 -0.011947 -0.006231 0.009664 -0.012204 -0.876165 0Fe 1dyz 0.009843 0.006872 -0.010352 -0.004896 0.007005 0.080347 0Fe 1dx2y2 -0.003874 -0.016394 0.029392 0.000512 -0.000562 0.030030 0Fe 1dxy -0.000508 0.028316 0.017032 0.000102 0.000418 -0.169493 0Fe 2dz2 -0.023011 0.001450 0.000074 0.418382 -0.494077 0.054402 0Fe 2dxz -0.005617 0.032341 0.019169 -0.015579 0.016897 1.437470 0Fe 2dyz -0.147581 -0.018788 0.032272 0.008119 -0.009765 -0.131746 0Fe 2dx2y2 0.180882 -0.007024 0.010392 -0.000848 0.000930 -0.049357 0Fe 2dxy 0.014323 0.011944 0.005962 -0.000126 -0.000500 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-0.125837 0Fe 1f-1 0.067660 0.040102 -0.065910 -0.003105 0.002049 0.010890 0Fe 1f+2 0.131419 -0.016042 0.033112 -0.001063 0.001306 0.007222 0Fe 1f-2 0.005988 0.027550 0.019132 0.001896 -0.002175 -0.037182 0Fe 1f+3 0.003413 -0.000109 0.000971 -0.000332 0.000442 0.000349 0Fe 1f-3 0.007692 0.000949 -0.000144 -0.066335 0.084890 -0.000628 1N 1s -0.000878 0.000119 0.000026 0.025313 -0.023076 -0.000025 1N 2s -0.003366 0.000388 0.000086 0.078678 -0.074672 -0.000068 1N 3s 0.010286 -0.003460 -0.000881 -0.380210 0.823916 0.000002 1N 4s 0.065860 0.006618 0.002137 -0.995021 -2.960534 0.000464 1N 5s -0.436589 -0.007196 -0.001205 -1.536125 0.167977 -0.004244 1N 1pz 0.094077 -0.007618 -0.000468 0.126484 0.199746 0.001949 1N 1px 0.006547 -0.249479 -0.146485 -0.003163 -0.004733 0.090396 1N 1py 0.119595 0.146323 -0.248830 0.001263 0.002389 -0.008599 1N 2pz -0.300417 0.024494 0.001165 1.022711 0.016175 -0.011519 1N 2px -0.009356 0.807164 0.474236 -0.022550 0.000567 -0.395360 1N 2py -0.217544 -0.473781 0.806150 0.012724 0.000109 0.037608 1N 3pz -0.398349 -0.029111 -0.002469 4.230517 7.268697 0.010465 1N 3px 0.009473 -0.830690 -0.489051 -0.094841 -0.161049 0.012173 1N 3py -0.013701 0.487476 -0.831220 0.049489 0.085478 -0.000979 1N 1dz2 0.002270 -0.000980 -0.000038 0.164929 -0.027575 0.002690 1N 1dxz -0.002209 -0.019151 -0.010982 -0.005992 0.000959 0.068158 1N 1dyz -0.041722 0.011304 -0.018747 0.003325 -0.000592 -0.006438 1N 1dx2y2 0.040348 -0.008501 0.015902 -0.000059 0.000024 -0.001517 1N 1dxy 0.003350 0.014800 0.009139 -0.000048 0.000105 0.004323 1N 2dz2 0.001014 -0.035215 -0.001221 0.044322 -0.155298 0.005184 1N 2dxz 0.010069 -0.709245 -0.416069 0.000185 0.005819 0.082405 1N 2dyz 0.102906 0.416926 -0.708295 0.000332 -0.003070 -0.007752 1N 2dx2y2 0.127828 -0.010734 0.055054 -0.000107 -0.000005 -0.002603 1N 2dxy 0.005820 0.019532 0.032513 0.000053 0.000143 0.008479 1N 1f0 -0.005082 -0.003728 -0.000242 0.124981 -0.025239 -0.013125 1N 1f+1 0.000412 -0.050896 -0.031101 -0.006893 0.001533 -0.228847 1N 1f-1 0.035205 0.029834 -0.052771 0.003700 -0.000789 0.020962 1N 1f+2 -0.071773 0.015693 -0.023028 0.000127 0.000046 0.007841 1N 1f-2 -0.005616 -0.026826 -0.013115 -0.000077 -0.000271 -0.026172 1N 1f+3 -0.001893 -0.000254 -0.000974 0.000168 -0.000060 -0.000243 1N 1f-3 0.000772 -0.001028 0.000253 -0.003368 0.007373 -0.000568 2O 1s 0.000813 -0.000045 0.000000 -0.040575 -0.084350 -0.000149 2O 2s 0.002025 -0.000158 -0.000002 -0.145519 -0.290196 -0.000533 2O 3s 0.008979 0.001258 0.000112 1.060583 2.158505 0.004647 2O 4s -0.102460 -0.003067 -0.000666 -2.245549 -4.178828 -0.011192 2O 5s -0.236092 0.000150 -0.000667 6.762938 9.745187 0.015973 2O 1pz 0.008454 0.025650 0.001176 -0.731416 -0.391394 -0.001014 2O 1px -0.021146 0.888542 0.521791 0.015412 0.008903 -0.052833 2O 1py -0.285900 -0.522015 0.887724 -0.008311 -0.004621 0.005055 2O 2pz -0.112695 -0.047110 -0.002586 1.541606 0.894191 0.002931 2O 2px 0.035123 -1.598705 -0.939092 -0.032444 -0.020358 0.216631 2O 2py 0.442802 0.939257 -1.597757 0.017443 0.010591 -0.020715 2O 3pz -0.031272 0.021990 0.000908 1.494407 2.230798 0.005926 2O 3px -0.011764 0.737386 0.433420 -0.034073 -0.051101 0.077731 2O 3py -0.166454 -0.433003 0.737011 0.017860 0.026617 -0.007405 2O 1dz2 0.001361 0.000269 0.000018 0.051179 0.018136 -0.000372 2O 1dxz 0.000025 0.005198 0.003053 -0.001990 -0.000751 -0.010335 2O 1dyz 0.002204 -0.003047 0.005184 0.001048 0.000377 0.000962 2O 1dx2y2 -0.003099 0.000372 -0.000797 0.000024 0.000003 0.000304 2O 1dxy -0.000236 -0.000555 -0.000518 -0.000025 -0.000010 -0.001108 2O 2dz2 0.000824 -0.024439 -0.001218 0.593064 0.349459 0.010456 2O 2dxz 0.002898 -0.487450 -0.287316 -0.021909 -0.014293 0.270151 2O 2dyz 0.062056 0.286494 -0.489040 0.011682 0.007298 -0.025939 2O 2dx2y2 -0.080773 0.020102 -0.009478 0.000243 0.000078 -0.005361 2O 2dxy -0.006338 -0.033742 -0.004896 -0.000268 -0.000217 -0.005776 2O 1f0 -0.012516 0.002233 0.000085 -0.023734 0.004443 -0.001659 2O 1f+1 0.001513 0.031900 0.019134 0.001117 -0.000234 -0.030654 2O 1f-1 0.003420 -0.018738 0.032536 -0.000654 0.000149 0.003156 2O 1f+2 0.017120 -0.004513 0.005179 -0.000050 0.000021 0.000812 2O 1f-2 0.000960 0.007680 0.002923 0.000034 0.000012 0.006422 2O 1f+3 0.000497 -0.000208 0.000095 -0.000000 -0.000003 0.000145 2O 1f-3 -0.000276 0.000139 0.000210 -0.000173 0.000453 0.000197 3Cl 1s 0.012032 -0.001410 0.002459 0.002686 -0.001097 -0.000070 3Cl 2s 0.010027 -0.001090 0.001903 0.002712 0.000530 -0.000276 3Cl 3s -0.095254 0.011266 -0.019653 -0.021977 0.009677 0.000498 3Cl 4s 0.689844 -0.082387 0.143889 0.168467 -0.119462 0.003374 3Cl 5s -1.415958 0.184439 -0.322593 -0.314535 0.305401 -0.015904 3Cl 1pz 0.057457 -0.016451 0.028267 0.012948 -0.008532 -0.001569 3Cl 1px -0.000949 -0.001575 -0.001628 -0.000302 0.000135 0.012900 3Cl 1py 0.167632 -0.019939 0.034637 0.008361 -0.001796 -0.000174 3Cl 2pz 0.068052 -0.017941 0.030881 0.016888 -0.015773 -0.000907 3Cl 2px -0.000821 -0.001355 -0.001561 -0.000366 0.000261 0.010896 3Cl 2py 0.203391 -0.022148 0.038532 0.015514 -0.012005 0.001261 3Cl 3pz -0.395473 0.109304 -0.188064 -0.103855 0.092636 0.008128 3Cl 3px 0.005122 0.009232 0.010087 0.002296 -0.001523 -0.084495 3Cl 3py -1.175825 0.134602 -0.234122 -0.088406 0.059814 -0.006082 3Cl 4pz 0.454924 -0.126239 0.217287 0.138529 -0.159167 -0.008048 3Cl 4px -0.003794 -0.015058 -0.014238 -0.003016 0.002696 0.104108 3Cl 4py 1.385438 -0.161045 0.280444 0.124092 -0.104551 0.015633 3Cl 5pz 0.154986 -0.028428 0.050437 -0.050776 -0.003434 0.006847 3Cl 5px -0.012777 0.025114 0.013813 0.001437 -0.000047 0.002960 3Cl 5py 0.233621 -0.027555 0.048594 0.134339 -0.237000 0.004722 3Cl 1dz2 -0.057035 0.003502 -0.007307 -0.012741 0.019386 -0.002388 3Cl 1dxz -0.000903 -0.009487 -0.006049 0.000211 -0.000674 0.001578 3Cl 1dyz 0.202116 -0.057917 0.099740 -0.004612 -0.009509 -0.005328 3Cl 1dx2y2 -0.245529 0.027175 -0.046593 -0.005423 0.004793 0.001739 3Cl 1dxy -0.012165 0.005800 0.000888 -0.000037 0.000172 0.067524 3Cl 2dz2 0.173194 -0.004456 0.009839 0.037723 -0.042411 0.009908 3Cl 2dxz 0.001777 0.013312 0.009250 0.000190 0.000334 -0.017823 3Cl 2dyz -0.428370 0.108641 -0.187879 -0.046246 0.104865 0.006994 3Cl 2dx2y2 0.556001 -0.056681 0.097941 0.068615 -0.075220 0.006612 3Cl 2dxy 0.018683 -0.015753 -0.004600 0.000976 -0.001810 -0.156899 3Cl 1f0 -0.123601 0.040329 -0.069590 -0.026452 0.044841 0.001002 3Cl 1f+1 0.004330 -0.001253 0.000117 0.000504 -0.002180 -0.040048 3Cl 1f-1 -0.074697 -0.030744 0.051969 0.018319 -0.002652 -0.010281 3Cl 1f+2 -0.210632 0.054154 -0.094553 -0.028847 0.001952 0.006165 3Cl 1f-2 0.003420 -0.000796 -0.003206 -0.000082 -0.001320 0.004692 3Cl 1f+3 -0.008261 0.028533 0.013797 -0.001058 0.000337 0.109182 3Cl 1f-3 0.297217 -0.021521 0.036727 -0.019672 0.051638 -0.000138 4Cl 1s -0.007231 -0.001371 -0.002459 0.002705 -0.001113 -0.000515 4Cl 2s -0.006158 -0.001062 -0.001905 0.002736 0.000515 -0.002278 4Cl 3s 0.057187 0.010958 0.019649 -0.022125 0.009809 0.003539 4Cl 4s -0.411724 -0.080151 -0.143776 0.169426 -0.120504 0.035480 4Cl 5s 0.843534 0.179638 0.322314 -0.316627 0.307445 -0.152518 4Cl 1pz -0.030147 -0.016196 -0.028664 0.012996 -0.008700 -0.015956 4Cl 1px 0.091803 0.016077 0.030881 -0.007537 0.001756 0.004204 4Cl 1py 0.050071 0.011052 0.015888 -0.003980 0.000808 -0.006562 4Cl 2pz -0.036239 -0.017620 -0.031221 0.016906 -0.015921 -0.009786 4Cl 2px 0.108315 0.018036 0.034200 -0.013762 0.010681 -0.007106 4Cl 2py 0.063100 0.011905 0.017854 -0.007470 0.005772 -0.011603 4Cl 3pz 0.209983 0.107434 0.190313 -0.104051 0.093704 0.085588 4Cl 3px -0.629960 -0.109168 -0.208142 0.078664 -0.053556 0.027134 4Cl 3py -0.362412 -0.073288 -0.108057 0.042498 -0.028642 0.074040 4Cl 4pz -0.242629 -0.123986 -0.219651 0.138667 -0.160530 -0.088009 4Cl 4px 0.726740 0.128680 0.250303 -0.110133 0.093168 -0.095441 4Cl 4py 0.446362 0.091157 0.127670 -0.059811 0.049947 -0.126456 4Cl 5pz -0.080739 -0.027818 -0.050287 -0.050654 -0.003500 0.061198 4Cl 5px 0.173149 0.035302 0.035144 -0.116471 0.206245 -0.039590 4Cl 5py -0.040716 -0.008441 0.034950 -0.067836 0.118110 -0.023607 4Cl 1dz2 0.057673 0.003006 0.006551 -0.012615 0.019392 -0.023073 4Cl 1dxz 0.084951 0.044351 0.090212 0.003925 0.008319 0.051209 4Cl 1dyz 0.071669 0.036668 0.044733 0.001993 0.005375 0.027246 4Cl 1dx2y2 -0.176711 -0.018222 -0.022972 0.003039 -0.002747 -0.040333 4Cl 1dxy -0.078440 -0.019789 -0.040410 0.004705 -0.004140 0.011078 4Cl 2dz2 -0.137601 -0.003697 -0.008668 0.037657 -0.042423 0.095571 4Cl 2dxz -0.191070 -0.085400 -0.168507 0.040579 -0.091723 -0.081591 4Cl 2dyz -0.143757 -0.064656 -0.085885 0.023060 -0.052665 -0.032708 4Cl 2dx2y2 0.306518 0.041207 0.045799 -0.035994 0.040024 0.047333 4Cl 2dxy 0.219450 0.039472 0.086301 -0.058846 0.064337 -0.103429 4Cl 1f0 0.088080 0.039152 0.069454 -0.026445 0.044892 0.024797 4Cl 1f+1 -0.089337 0.025613 0.045511 -0.015761 0.001301 0.070482 4Cl 1f-1 0.022177 0.016079 0.026099 -0.009614 0.003265 0.066484 4Cl 1f+2 0.006188 -0.026037 -0.050814 0.014719 -0.000088 -0.037896 4Cl 1f-2 -0.167545 -0.045883 -0.080099 0.025016 -0.002549 -0.054071 4Cl 1f+3 -0.064967 -0.028783 0.013201 0.000889 0.000221 -0.064978 4Cl 1f-3 -0.179858 -0.020551 -0.036931 -0.019623 0.051563 0.005688 5Cl 1s -0.005780 0.002788 0.000016 0.002709 -0.001116 0.000584 5Cl 2s -0.004929 0.002157 0.000012 0.002733 0.000499 0.002567 5Cl 3s 0.045707 -0.022281 -0.000125 -0.022163 0.009829 -0.004025 5Cl 4s -0.329017 0.163076 0.000986 0.170006 -0.120299 -0.039443 5Cl 5s 0.674186 -0.365681 -0.002447 -0.318665 0.306269 0.170515 5Cl 1pz -0.026729 0.034192 0.000161 0.013352 -0.008750 0.018020 5Cl 1px -0.073005 0.032981 -0.000899 0.007013 -0.001298 0.002551 5Cl 1py 0.040019 -0.019160 -0.002002 -0.004098 0.000724 0.004795 5Cl 2pz -0.032109 0.037272 0.000183 0.017538 -0.016323 0.010553 5Cl 2px -0.085492 0.036673 -0.000763 0.013100 -0.009869 -0.009565 5Cl 2py 0.051234 -0.021292 -0.001815 -0.007628 0.005700 0.010869 5Cl 3pz 0.186118 -0.227186 -0.001110 -0.107711 0.095686 -0.094116 5Cl 3px 0.497981 -0.222845 0.005207 -0.074572 0.048733 0.043437 5Cl 3py -0.293436 0.129440 0.012055 0.043475 -0.028111 -0.066384 5Cl 4pz -0.215104 0.262782 0.001340 0.143916 -0.163973 0.093371 5Cl 4px -0.570678 0.267097 -0.008431 0.104931 -0.084954 -0.121975 5Cl 4py 0.367105 -0.155212 -0.018354 -0.061240 0.049145 0.121571 5Cl 5pz -0.069803 0.058624 0.000463 -0.045038 -0.011132 -0.070150 5Cl 5px -0.151568 0.045592 0.014595 0.118725 -0.205387 -0.042156 5Cl 5py -0.062375 -0.026206 0.024427 -0.068352 0.119134 0.025850 5Cl 1dz2 0.043785 -0.000052 -0.000076 -0.012997 0.018560 0.029903 5Cl 1dxz -0.074131 0.101003 -0.005140 -0.002792 -0.009628 0.056468 5Cl 1dyz 0.063810 -0.058619 -0.009926 0.001642 0.005409 -0.030871 5Cl 1dx2y2 -0.166240 0.024197 0.004990 0.003012 -0.002342 0.029482 5Cl 1dxy 0.046286 -0.042023 0.002636 -0.004893 0.003915 0.005642 5Cl 2dz2 -0.102378 -0.004243 0.000079 0.034793 -0.035192 -0.113114 5Cl 2dxz 0.166030 -0.189909 0.006891 -0.045017 0.095522 -0.082144 5Cl 2dyz -0.128444 0.110198 0.014108 0.026145 -0.055207 0.036280 5Cl 2dx2y2 0.275593 -0.051046 -0.014288 -0.033695 0.035518 -0.019207 5Cl 2dxy -0.151760 0.089154 -0.007563 0.058460 -0.061954 -0.099008 5Cl 1f0 0.079996 -0.073705 -0.000373 -0.024765 0.044288 -0.019229 5Cl 1f+1 0.075559 0.063662 -0.000173 0.019284 -0.006024 0.087914 5Cl 1f-1 0.042311 -0.036757 -0.001059 -0.011196 0.003486 -0.070285 5Cl 1f+2 0.018000 0.052476 -0.000257 0.013277 0.000104 0.038048 5Cl 1f-2 0.153724 -0.091854 -0.000709 -0.023334 -0.000392 -0.056369 5Cl 1f+3 0.069820 0.000601 -0.031507 -0.000198 0.000355 -0.045825 5Cl 1f-3 -0.137421 0.036727 0.000308 -0.020971 0.051589 -0.008438 168 169 170 171 172 173 3.40734 3.43706 3.43761 3.62952 3.69696 3.69848 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000069 0.000126 -0.000029 -0.024544 -0.000077 -0.001443 0Fe 2s 0.000072 0.000135 -0.000056 -0.033371 -0.000157 -0.002566 0Fe 3s 0.001091 0.001985 -0.000495 -0.399571 -0.001332 -0.024488 0Fe 4s -0.001469 -0.002843 0.000892 0.615023 0.002897 0.043269 0Fe 5s -0.000560 0.007402 -0.004100 -3.635448 -0.008739 -0.111574 0Fe 6s -0.000027 -0.000417 0.000252 0.150784 0.001334 0.011396 0Fe 1pz -0.000147 0.000242 -0.000294 -0.033510 0.000072 -0.000450 0Fe 1px 0.001248 0.001367 -0.014108 0.000697 -0.000004 -0.000034 0Fe 1py 0.013447 -0.014024 -0.001339 -0.000346 0.000002 -0.000044 0Fe 2pz 0.000646 -0.001059 0.001294 0.141432 -0.000409 0.001553 0Fe 2px -0.005406 -0.006020 0.062248 -0.002940 0.000081 0.000204 0Fe 2py -0.058069 0.061905 0.005926 0.001462 -0.000003 0.000177 0Fe 3pz -0.001455 0.002488 -0.003011 -0.252843 0.001741 0.001323 0Fe 3px 0.011376 0.013964 -0.145772 0.005209 -0.000787 -0.001048 0Fe 3py 0.120516 -0.145238 -0.014047 -0.002581 -0.000054 -0.000268 0Fe 1dz2 0.014809 -0.003570 0.005465 -0.716692 0.001380 -0.000340 0Fe 1dxz -0.086658 -0.031059 0.154527 0.026110 0.000031 -0.000702 0Fe 1dyz -0.880368 0.138514 -0.003087 -0.014647 -0.000192 -0.000719 0Fe 1dx2y2 -0.146165 -0.859263 -0.091151 -0.000710 -0.000517 -0.000283 0Fe 1dxy 0.002129 0.085292 -0.857429 0.000376 -0.002865 -0.003168 0Fe 2dz2 -0.024288 0.005655 -0.008842 1.229421 -0.002999 -0.002125 0Fe 2dxz 0.142306 0.050566 -0.250492 -0.044760 -0.000134 0.001079 0Fe 2dyz 1.444766 -0.224359 0.005216 0.025100 0.000287 0.001064 0Fe 2dx2y2 0.239465 1.404293 0.148963 0.001162 0.001003 0.000564 0Fe 2dxy -0.003689 -0.139394 1.401385 -0.000646 0.005520 0.006085 0Fe 3dz2 0.018912 -0.003432 0.006744 -1.124667 0.003764 0.013398 0Fe 3dxz -0.113736 -0.038896 0.195139 0.040463 0.001135 -0.000097 0Fe 3dyz -1.155669 0.175345 -0.003540 -0.022927 -0.000088 -0.000472 0Fe 3dx2y2 -0.167324 -1.068432 -0.113625 -0.000853 -0.001237 -0.000703 0Fe 3dxy 0.005728 0.105718 -1.066176 0.000582 -0.006736 -0.007312 0Fe 4pz 0.004937 -0.011720 0.010604 2.494012 -0.006495 -0.017130 0Fe 4px -0.025298 -0.039755 0.422452 -0.051173 0.004770 0.006066 0Fe 4py -0.257800 0.422413 0.041679 0.028308 0.000648 0.000943 0Fe 4dz2 -0.004269 0.002069 -0.002184 -0.141999 0.004054 0.027990 0Fe 4dxz 0.025317 0.010725 -0.049297 0.004643 0.000859 -0.000870 0Fe 4dyz 0.253172 -0.043518 0.001784 -0.002901 0.000160 -0.000127 0Fe 4dx2y2 0.066449 0.299749 0.031739 0.000333 0.000472 -0.000232 0Fe 4dxy 0.001661 -0.029782 0.298784 0.000035 0.000240 0.000199 0Fe 1f0 0.002575 -0.001227 0.001966 0.088099 -0.000782 -0.004671 0Fe 1f+1 -0.013316 -0.000060 0.038719 -0.005324 0.001397 0.003310 0Fe 1f-1 -0.127928 0.041735 0.007911 0.002397 0.000479 0.001515 0Fe 1f+2 -0.032416 0.111847 0.010259 -0.000202 0.000677 -0.000623 0Fe 1f-2 0.001218 -0.013047 0.114803 0.000500 0.000094 -0.000621 0Fe 1f+3 -0.000822 0.002760 0.000848 0.000002 -0.035846 0.004830 0Fe 1f-3 -0.000687 -0.002968 0.002890 -0.011631 0.000011 -0.001088 1N 1s 0.000027 0.000020 -0.000001 -0.032182 0.000125 -0.000054 1N 2s 0.000071 0.000064 -0.000005 -0.104104 0.000323 -0.000317 1N 3s -0.000242 -0.000228 0.000410 0.594968 -0.004604 -0.003049 1N 4s -0.000915 -0.000245 -0.002338 0.047037 0.011215 0.017625 1N 5s 0.000599 -0.003921 0.001311 0.987475 -0.011929 -0.073743 1N 1pz -0.001055 0.000353 -0.000094 0.047955 -0.000213 0.000072 1N 1px 0.008588 0.000775 -0.010154 -0.001188 0.001099 -0.000313 1N 1py 0.090286 -0.010315 -0.001269 0.000538 -0.000168 -0.001278 1N 2pz 0.005404 -0.000582 0.002213 -1.306512 -0.007004 -0.030002 1N 2px -0.037585 -0.005342 0.064790 0.030426 -0.002618 0.001745 1N 2py -0.395127 0.065183 0.007386 -0.015495 0.000396 0.003201 1N 3pz 0.001917 -0.004891 0.001763 4.400620 0.001538 0.067465 1N 3px 0.001048 0.011525 -0.117069 -0.096095 0.001251 -0.002980 1N 3py 0.010697 -0.117168 -0.011256 0.051505 -0.000308 -0.001762 1N 1dz2 -0.000962 0.001691 -0.002226 -0.128953 -0.001123 -0.003848 1N 1dxz 0.006544 0.007602 -0.064075 0.004935 -0.002836 -0.002385 1N 1dyz 0.068416 -0.062160 -0.004359 -0.002519 -0.000191 0.000187 1N 1dx2y2 0.002532 0.084294 0.010029 0.000100 0.001966 -0.001317 1N 1dxy -0.001008 -0.007180 0.082989 0.000128 -0.000954 -0.001194 1N 2dz2 -0.001867 0.000524 -0.001827 0.348353 0.005023 0.009445 1N 2dxz 0.007949 0.004416 -0.039595 -0.014950 0.001795 -0.000857 1N 2dyz 0.082356 -0.038974 -0.003603 0.007290 -0.000209 -0.002062 1N 2dx2y2 0.006120 0.035108 0.004485 0.000114 -0.000898 0.000829 1N 2dxy -0.001270 -0.002656 0.034362 -0.000219 0.001065 0.001227 1N 1f0 0.005530 -0.001842 0.002666 0.113396 -0.001186 0.000604 1N 1f+1 -0.022695 -0.014816 0.050571 -0.005154 -0.000263 0.001241 1N 1f-1 -0.230298 0.041950 -0.005611 0.003050 0.001198 0.002770 1N 1f+2 -0.017210 -0.289088 -0.031122 -0.000077 0.025747 -0.016360 1N 1f-2 0.004296 0.027820 -0.284297 -0.000585 0.024727 0.031443 1N 1f+3 -0.000469 -0.007104 -0.004642 -0.001908 -0.978794 0.126129 1N 1f-3 0.000203 0.004660 -0.006450 0.007014 -0.125843 -0.979327 2O 1s 0.000008 0.000069 0.000008 -0.063860 -0.000076 -0.001202 2O 2s 0.000027 0.000237 0.000026 -0.221365 -0.000271 -0.004159 2O 3s -0.000333 -0.001910 -0.000244 1.868658 0.003541 0.036910 2O 4s 0.001071 0.003829 0.000424 -3.881768 -0.013577 -0.087210 2O 5s 0.002112 -0.005827 0.004163 4.698238 0.007079 0.113461 2O 1pz 0.000229 -0.000744 0.000096 0.439898 0.000075 0.005670 2O 1px -0.004995 -0.002252 0.025692 -0.009530 -0.000213 0.000391 2O 1py -0.052777 0.025695 0.002755 0.005158 0.000130 0.000752 2O 2pz -0.000787 0.002193 -0.000336 -1.356576 -0.006206 -0.025465 2O 2px 0.020504 0.007297 -0.082482 0.028988 0.001312 -0.001469 2O 2py 0.216509 -0.082471 -0.008865 -0.015826 -0.000607 -0.003292 2O 3pz -0.000333 -0.001910 0.001809 1.088816 0.002236 0.031253 2O 3px 0.007369 -0.004661 0.046617 -0.025371 -0.000125 0.000317 2O 3py 0.078209 0.046678 0.004362 0.013034 0.000219 0.001417 2O 1dz2 0.000207 -0.000165 0.000347 -0.040738 -0.000031 -0.000471 2O 1dxz -0.001012 -0.000948 0.008511 0.001622 0.000160 0.000449 2O 1dyz -0.010379 0.008378 0.000692 -0.000850 0.000062 0.000248 2O 1dx2y2 -0.000817 -0.006106 -0.000817 -0.000016 -0.000015 -0.000025 2O 1dxy 0.000148 0.000420 -0.005995 0.000020 -0.000064 -0.000064 2O 2dz2 -0.004171 0.001874 -0.001966 -0.423314 -0.001407 -0.005801 2O 2dxz 0.025460 0.003124 -0.064336 0.014912 0.000621 -0.001653 2O 2dyz 0.270028 -0.066206 -0.009623 -0.008407 -0.000420 -0.002357 2O 2dx2y2 -0.013621 -0.101879 -0.008918 -0.000189 0.000224 0.000329 2O 2dxy -0.007008 0.012041 -0.102214 0.000089 0.001639 0.001445 2O 1f0 0.000755 -0.000883 0.001249 0.071136 -0.000389 0.000367 2O 1f+1 -0.002669 0.001111 0.024638 -0.003722 0.001015 0.001128 2O 1f-1 -0.030442 0.027256 0.006045 0.002011 0.000099 0.000243 2O 1f+2 0.008052 0.090483 0.008305 0.000167 0.002773 -0.002603 2O 1f-2 0.002022 -0.010294 0.090578 0.000018 -0.000275 0.000816 2O 1f+3 0.000244 0.002392 0.001558 -0.000190 -0.112162 0.014418 2O 1f-3 -0.000119 -0.001591 0.002442 0.000788 -0.014487 -0.112405 3Cl 1s 0.000633 -0.001997 -0.000194 -0.000341 -0.000054 -0.000421 3Cl 2s 0.002785 -0.006713 -0.000658 -0.000843 -0.000145 -0.001088 3Cl 3s -0.004363 0.015012 0.001455 0.002520 0.000462 0.003603 3Cl 4s -0.042969 0.028853 0.003083 0.010910 -0.003079 -0.024412 3Cl 5s 0.185976 -0.217698 -0.022087 -0.049794 0.005642 0.044823 3Cl 1pz 0.019690 -0.001807 0.000082 0.001195 0.000202 0.001601 3Cl 1px 0.000803 -0.001401 0.014055 -0.000061 -0.001231 0.000235 3Cl 1py 0.000453 -0.017806 -0.001757 -0.008544 -0.000064 -0.000758 3Cl 2pz 0.012162 0.008097 0.001076 0.003448 0.000136 0.001065 3Cl 2px 0.000745 -0.001583 0.014517 -0.000081 -0.000836 0.000162 3Cl 2py -0.014549 0.012239 0.001210 0.000389 -0.000030 -0.000443 3Cl 3pz -0.106041 -0.037385 -0.005685 -0.020233 -0.001281 -0.010075 3Cl 3px -0.005599 0.011241 -0.105747 0.000562 0.007797 -0.001482 3Cl 3py 0.073655 -0.022312 -0.002220 0.018718 0.000330 0.004341 3Cl 4pz 0.109377 0.098768 0.012681 0.031319 0.002221 0.017364 3Cl 4px 0.007179 -0.016907 0.153632 -0.000755 -0.012789 0.002187 3Cl 4py -0.177818 0.176910 0.017522 0.016002 -0.000229 -0.004265 3Cl 5pz -0.073963 0.043467 0.001831 -0.041411 -0.003357 -0.026880 3Cl 5px 0.001631 0.011498 -0.124541 0.000944 0.011024 -0.001156 3Cl 5py -0.056209 0.109555 0.011186 0.012616 -0.002537 -0.020318 3Cl 1dz2 0.028241 0.043327 0.004599 0.011219 0.000171 0.001079 3Cl 1dxz -0.000997 -0.001358 0.011183 0.000139 0.001966 0.000038 3Cl 1dyz 0.072088 -0.023481 -0.002185 -0.013851 -0.000876 -0.007317 3Cl 1dx2y2 -0.013129 0.064223 0.006098 0.030098 0.000254 0.002733 3Cl 1dxy 0.004866 -0.001071 0.011712 0.000120 0.003409 0.000028 3Cl 2dz2 -0.117353 -0.018668 -0.002907 -0.008410 -0.000514 -0.003944 3Cl 2dxz 0.000677 0.004768 -0.036506 -0.000045 -0.002835 -0.000230 3Cl 2dyz -0.109627 -0.076994 -0.008800 -0.005969 0.001664 0.014197 3Cl 2dx2y2 -0.079662 0.032718 0.003903 -0.021066 -0.000700 -0.007294 3Cl 2dxy -0.012097 0.008728 -0.071105 0.000296 -0.005172 -0.000488 3Cl 1f0 -0.032203 0.025329 0.002669 -0.009025 0.000289 0.002310 3Cl 1f+1 -0.004552 -0.000855 0.002446 -0.000072 -0.000181 -0.000004 3Cl 1f-1 0.115345 0.055410 0.007639 0.033945 0.000136 0.001053 3Cl 1f+2 -0.081917 0.014946 -0.000211 -0.018527 0.000192 0.001886 3Cl 1f-2 -0.002806 -0.008256 0.072410 -0.000042 0.001301 0.000430 3Cl 1f+3 0.008123 -0.007711 0.078816 -0.000786 0.001899 0.000490 3Cl 1f-3 -0.006541 -0.028491 -0.001398 -0.041407 0.000144 -0.000047 4Cl 1s -0.000359 0.000815 0.001825 -0.000334 -0.000074 -0.000434 4Cl 2s -0.001612 0.002759 0.006148 -0.000829 -0.000161 -0.001085 4Cl 3s 0.002456 -0.006118 -0.013716 0.002465 0.000638 0.003718 4Cl 4s 0.025659 -0.012628 -0.026739 0.011173 -0.005102 -0.026033 4Cl 5s -0.109606 0.091552 0.200048 -0.050541 0.010726 0.049436 4Cl 1pz -0.011700 0.000487 0.001688 0.001179 0.000143 0.001465 4Cl 1px -0.005071 -0.012727 -0.011220 0.007332 0.000858 0.000713 4Cl 1py 0.009049 0.007530 -0.013130 0.004260 -0.001049 0.000593 4Cl 2pz -0.007225 -0.003619 -0.007363 0.003424 0.000056 0.000913 4Cl 2px -0.011809 -0.002132 0.012823 -0.000396 0.000668 0.000512 4Cl 2py 0.003366 0.014026 0.000273 -0.000136 -0.000668 0.000414 4Cl 3pz 0.063047 0.017434 0.033911 -0.020075 -0.000706 -0.008924 4Cl 3px 0.071872 0.039561 -0.040143 -0.015745 -0.005864 -0.004584 4Cl 3py -0.037311 -0.088523 0.028210 -0.009621 0.006398 -0.003780 4Cl 4pz -0.065184 -0.043744 -0.089938 0.031047 0.001281 0.015459 4Cl 4px -0.132613 -0.005536 0.173442 -0.014470 0.009444 0.005267 4Cl 4py 0.020922 0.158080 0.024286 -0.007498 -0.010315 0.004972 4Cl 5pz 0.042991 -0.015625 -0.040637 -0.041188 -0.004218 -0.027503 4Cl 5px -0.030373 0.096600 0.061800 -0.010566 -0.001879 0.019579 4Cl 5py -0.013570 -0.076244 0.093993 -0.007011 0.011786 0.009257 4Cl 1dz2 -0.016647 -0.018088 -0.039633 0.011192 -0.000034 0.001069 4Cl 1dxz 0.037125 -0.013354 -0.016296 0.012046 0.000293 0.006621 4Cl 1dyz 0.021904 0.004027 -0.014902 0.006719 0.001936 0.003395 4Cl 1dx2y2 0.043520 0.022562 0.025805 -0.015237 0.002386 -0.002019 4Cl 1dxy -0.033822 0.017129 0.053114 -0.025853 -0.001995 -0.002216 4Cl 2dz2 0.069052 0.008424 0.016794 -0.008394 -0.000592 -0.004099 4Cl 2dxz -0.050825 -0.012288 -0.069047 0.005158 -0.001753 -0.013691 4Cl 2dyz -0.044225 -0.045017 -0.020947 0.003038 -0.003254 -0.007215 4Cl 2dx2y2 -0.133700 -0.048315 0.041683 0.010277 -0.002550 0.005254 4Cl 2dxy 0.023776 0.045172 0.010260 0.018384 0.004019 0.006809 4Cl 1f0 0.020101 -0.010542 -0.023127 -0.009011 0.000406 0.002422 4Cl 1f+1 0.074970 0.020519 0.044257 -0.029459 0.000261 -0.000741 4Cl 1f-1 0.004441 0.014066 0.023434 -0.016822 -0.000126 -0.000357 4Cl 1f+2 -0.022954 0.059027 -0.019535 0.009401 0.000146 -0.001392 4Cl 1f-2 -0.042843 -0.029429 0.027883 0.015930 -0.000793 -0.001731 4Cl 1f+3 0.088398 0.072255 -0.032137 0.000417 0.001199 -0.000461 4Cl 1f-3 0.003297 0.009525 0.026811 -0.041412 -0.000234 -0.000360 5Cl 1s -0.000276 0.001162 -0.001632 -0.000337 -0.000038 -0.000402 5Cl 2s -0.001199 0.003907 -0.005479 -0.000837 -0.000122 -0.001060 5Cl 3s 0.001910 -0.008732 0.012269 0.002492 0.000318 0.003433 5Cl 4s 0.017821 -0.017001 0.023457 0.011006 -0.001607 -0.022697 5Cl 5s -0.078050 0.127357 -0.177619 -0.050527 0.001870 0.040743 5Cl 1pz -0.008335 0.001389 -0.001934 0.000894 0.000292 0.001635 5Cl 1px 0.006044 0.014689 -0.008438 -0.007374 0.000707 -0.000688 5Cl 1py 0.010194 0.004691 0.014364 0.004279 0.001177 0.000246 5Cl 2pz -0.004871 -0.005032 0.007033 0.003458 0.000219 0.001112 5Cl 2px 0.010485 -0.000080 0.012639 0.000242 0.000551 -0.000338 5Cl 2py 0.005489 0.013726 0.002451 -0.000138 0.000765 0.000089 5Cl 3pz 0.043495 0.022629 -0.031659 -0.019565 -0.001960 -0.010419 5Cl 3px -0.067235 -0.032708 -0.045490 0.016630 -0.004842 0.003609 5Cl 3py -0.050737 -0.080590 -0.044878 -0.009658 -0.007252 -0.001102 5Cl 4pz -0.043129 -0.061874 0.086552 0.031925 0.003326 0.018005 5Cl 4px 0.114447 -0.024473 0.167011 0.013061 0.008214 -0.003391 5Cl 4py 0.044238 0.158989 0.006714 -0.007586 0.011427 0.000195 5Cl 5pz 0.031845 -0.027468 0.038503 -0.040603 -0.003195 -0.027097 5Cl 5px 0.020761 -0.105549 0.039366 0.012270 -0.006985 -0.014608 5Cl 5py -0.008965 -0.056321 -0.107150 -0.007061 -0.009426 0.010472 5Cl 1dz2 -0.013772 -0.024361 0.034298 0.010209 0.000186 0.000768 5Cl 1dxz -0.023970 0.019122 -0.016744 -0.013365 -0.001522 -0.006058 5Cl 1dyz 0.018102 -0.000137 0.017541 0.007735 -0.000995 0.003979 5Cl 1dx2y2 0.051424 0.026093 -0.020168 -0.014595 -0.002665 -0.000559 5Cl 1dxy 0.034571 -0.027579 0.048087 0.025666 -0.001373 0.002355 5Cl 2dz2 0.052073 0.013984 -0.019932 -0.008745 -0.000338 -0.002994 5Cl 2dxz 0.025091 0.022967 -0.065924 -0.004251 0.001921 0.011483 5Cl 2dyz -0.039376 -0.050258 0.011879 0.002502 0.001261 -0.007423 5Cl 2dx2y2 -0.141690 -0.040455 -0.046954 0.010513 0.003485 0.001791 5Cl 2dxy -0.040546 -0.043158 0.000942 -0.018680 0.002152 -0.005622 5Cl 1f0 0.008958 -0.017596 0.024787 -0.005969 0.000306 0.002364 5Cl 1f+1 -0.062443 -0.023644 0.039223 0.030858 0.000289 0.000810 5Cl 1f-1 -0.005673 0.020304 -0.017980 -0.017949 0.000078 -0.000473 5Cl 1f+2 -0.006068 0.059095 0.030652 0.007273 -0.000410 -0.000446 5Cl 1f-2 0.032653 0.021056 0.035462 -0.012696 -0.000187 0.001684 5Cl 1f+3 -0.099629 -0.061161 -0.043980 -0.000374 0.001006 -0.000571 5Cl 1f-3 0.004567 0.016501 -0.022274 -0.042306 0.000311 0.000253 174 175 176 177 178 179 3.71207 3.71517 3.80956 3.81044 3.90632 4.01567 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000016 0.000068 0.000039 0.000061 -0.000001 -0.000041 0Fe 2s 0.000014 0.000114 0.000082 0.000100 0.000006 -0.000096 0Fe 3s 0.000245 0.001143 0.000683 0.001022 -0.000003 -0.000728 0Fe 4s -0.000455 -0.001788 -0.001197 -0.001421 -0.000096 0.001526 0Fe 5s 0.003383 0.006880 0.003428 -0.000014 0.001761 -0.005912 0Fe 6s 0.000016 -0.000172 -0.000283 0.000142 0.000019 0.000636 0Fe 1pz -0.000023 0.000106 0.000013 0.000123 -0.000020 0.000100 0Fe 1px -0.000402 0.003330 0.000762 0.002312 0.000051 0.006526 0Fe 1py -0.003318 -0.000333 -0.002362 0.000740 -0.000006 0.003812 0Fe 2pz 0.000064 -0.000582 0.000044 -0.000465 0.000085 -0.000341 0Fe 2px 0.002170 -0.018473 -0.001258 -0.003565 -0.000138 -0.020301 0Fe 2py 0.018535 0.001930 0.003802 -0.001138 0.000018 -0.011883 0Fe 3pz 0.000414 0.002523 -0.001211 0.000065 -0.000058 -0.000311 0Fe 3px -0.009091 0.081449 -0.021086 -0.067390 -0.000311 -0.049777 0Fe 3py -0.082973 -0.009221 0.066578 -0.021514 0.000020 -0.028955 0Fe 1dz2 0.000906 0.003293 0.007353 0.006799 0.000334 0.002336 0Fe 1dxz -0.014891 0.072426 0.072955 0.215184 0.001287 0.095413 0Fe 1dyz -0.077000 -0.001666 -0.214902 0.064409 -0.000101 0.053462 0Fe 1dx2y2 -0.259376 -0.029033 0.163041 -0.058124 -0.000029 -0.062741 0Fe 1dxy -0.025135 0.255978 -0.047607 -0.163092 -0.001351 -0.103401 0Fe 2dz2 -0.001293 -0.005153 -0.013450 -0.012475 -0.000698 -0.005248 0Fe 2dxz 0.024699 -0.105607 -0.132503 -0.388811 -0.002382 -0.207181 0Fe 2dyz 0.114749 -0.000282 0.387536 -0.115421 0.000237 -0.115301 0Fe 2dx2y2 0.502918 0.055680 -0.331450 0.117135 0.000031 0.144459 0Fe 2dxy 0.049318 -0.495896 0.098066 0.332134 0.002752 0.237893 0Fe 3dz2 0.000244 0.000464 0.013105 0.011011 0.001289 0.008698 0Fe 3dxz -0.012485 -0.023650 0.127400 0.365628 0.002445 0.334850 0Fe 3dyz 0.011343 0.016128 -0.361286 0.104620 -0.000355 0.183106 0Fe 3dx2y2 -0.617208 -0.065508 0.459724 -0.158708 0.000060 -0.267760 0Fe 3dxy -0.063095 0.605388 -0.140648 -0.462409 -0.003230 -0.440351 0Fe 4pz -0.008135 -0.016064 0.009674 0.010545 -0.002193 0.010654 0Fe 4px 0.049218 -0.451055 0.200554 0.634758 0.003719 0.728123 0Fe 4py 0.463676 0.053242 -0.630563 0.202466 -0.000351 0.425141 0Fe 4dz2 -0.000300 -0.000821 -0.007842 -0.007430 0.000190 -0.001895 0Fe 4dxz 0.006182 -0.046917 -0.077655 -0.246947 -0.000919 -0.075018 0Fe 4dyz 0.044074 0.003541 0.248127 -0.080342 -0.000058 -0.045444 0Fe 4dx2y2 0.022273 0.003116 0.042945 -0.008534 0.000123 -0.025093 0Fe 4dxy 0.001560 -0.023299 -0.020180 -0.045016 0.000316 -0.044539 0Fe 1f0 -0.007147 -0.016748 -0.025332 -0.021703 -0.000646 -0.001232 0Fe 1f+1 0.033053 -0.311991 -0.179105 -0.539945 -0.001699 -0.077539 0Fe 1f-1 0.302101 0.034159 0.541476 -0.166148 -0.000449 -0.081477 0Fe 1f+2 -0.079973 0.002452 -0.188317 0.080680 -0.023820 -0.485647 0Fe 1f-2 -0.017481 0.066856 0.037767 0.176495 -0.012881 -0.827670 0Fe 1f+3 -0.002468 0.001532 -0.004426 0.001521 0.998457 -0.022905 0Fe 1f-3 -0.000257 0.001314 0.004113 0.003192 -0.006548 -0.017364 1N 1s -0.000018 0.000021 -0.000004 0.000015 -0.000003 -0.000003 1N 2s -0.000066 0.000095 0.000001 0.000094 -0.000016 0.000006 1N 3s 0.001068 -0.002716 -0.001468 -0.003814 0.000126 -0.000893 1N 4s -0.002673 0.010456 0.007091 0.014694 -0.000078 0.003327 1N 5s -0.003512 -0.003658 -0.003012 -0.000198 -0.002319 0.000043 1N 1pz 0.000381 0.000166 0.000148 -0.000053 0.000094 0.000016 1N 1px -0.001509 0.014357 0.005120 0.016000 -0.000031 -0.001449 1N 1py -0.013997 -0.001858 -0.016205 0.005247 0.000013 -0.000628 1N 2pz -0.000054 -0.007406 -0.005973 -0.009658 -0.000931 -0.002775 1N 2px 0.006078 -0.057809 -0.009776 -0.030693 0.000262 0.032958 1N 2py 0.057329 0.007158 0.031644 -0.010433 -0.000071 0.018819 1N 3pz -0.001556 -0.007087 -0.008730 -0.007244 -0.001390 0.000647 1N 3px -0.007590 0.072594 -0.107338 -0.338333 -0.001187 -0.207009 1N 3py -0.078178 -0.009919 0.337528 -0.108023 -0.000030 -0.121203 1N 1dz2 0.004167 0.010517 0.012143 0.011806 -0.000160 0.002046 1N 1dxz -0.030145 0.268120 0.120051 0.379464 0.000415 0.078606 1N 1dyz -0.264184 -0.027666 -0.382735 0.123105 -0.000056 0.047450 1N 1dx2y2 -0.034218 -0.009482 -0.045017 0.005147 0.000239 0.001942 1N 1dxy 0.001524 0.040731 0.025798 0.049939 0.000474 0.007672 1N 2dz2 -0.001011 0.004308 0.003422 0.006971 0.000054 0.002110 1N 2dxz -0.000914 0.016779 0.007571 0.025440 0.000235 0.005921 1N 2dyz -0.015048 -0.003445 -0.026307 0.009561 0.000006 0.003199 1N 2dx2y2 0.075181 0.007674 -0.032791 0.010222 -0.000089 0.010024 1N 2dxy 0.007957 -0.073603 0.011150 0.033055 0.000087 0.017063 1N 1f0 -0.003094 -0.009940 -0.015695 -0.016202 0.000046 -0.003686 1N 1f+1 0.044314 -0.156553 -0.119362 -0.327714 -0.000437 -0.083438 1N 1f-1 0.185575 -0.006225 0.324138 -0.088594 0.000081 -0.050766 1N 1f+2 0.747528 0.085109 -0.384988 0.138646 0.001483 -0.006901 1N 1f-2 0.071948 -0.750293 0.112586 0.390053 0.002060 -0.017590 1N 1f+3 0.023097 -0.015775 -0.008194 0.011264 -0.036552 -0.000283 1N 1f-3 -0.005221 -0.031447 0.010049 0.008325 0.000294 -0.000386 2O 1s -0.000005 -0.000018 -0.000083 -0.000065 -0.000015 -0.000019 2O 2s -0.000008 -0.000077 -0.000297 -0.000259 -0.000048 -0.000078 2O 3s -0.000260 0.001564 0.003100 0.003793 0.000398 0.001328 2O 4s 0.001862 -0.006658 -0.008514 -0.014070 -0.000861 -0.005415 2O 5s -0.000492 -0.008744 -0.000847 -0.002206 -0.000118 0.003585 2O 1pz -0.000329 -0.000221 0.000060 0.000037 0.000146 -0.000029 2O 1px 0.004898 -0.043417 -0.016314 -0.050705 -0.000086 -0.003362 2O 1py 0.042897 0.004715 0.051234 -0.016301 0.000000 -0.001929 2O 2pz 0.002719 -0.002398 -0.000966 -0.005255 -0.000458 -0.002146 2O 2px -0.019136 0.170187 0.077547 0.241799 0.000396 0.038233 2O 2py -0.167120 -0.018675 -0.243645 0.077714 -0.000000 0.022469 2O 3pz -0.000618 -0.003667 0.000748 0.000056 0.000146 0.001563 2O 3px 0.008528 -0.077595 0.011927 0.038314 0.000211 0.056234 2O 3py 0.078690 0.008891 -0.037408 0.012090 0.000010 0.032836 2O 1dz2 -0.000691 -0.001786 -0.002185 -0.002107 -0.000036 -0.000388 2O 1dxz 0.004424 -0.041898 -0.020277 -0.063916 -0.000076 -0.015879 2O 1dyz 0.040806 0.004676 0.064377 -0.020707 0.000006 -0.009613 2O 1dx2y2 -0.007399 0.000142 0.004163 0.000172 -0.000003 -0.000057 2O 1dxy -0.001555 0.005997 -0.003117 -0.004739 -0.000031 -0.000867 2O 2dz2 0.003127 0.005117 0.008007 0.006341 -0.000025 0.000861 2O 2dxz -0.014939 0.169918 0.091145 0.291938 0.000423 0.067808 2O 2dyz -0.160969 -0.021840 -0.294546 0.096345 0.000006 0.039928 2O 2dx2y2 0.177935 0.014941 -0.083945 0.020229 0.000105 -0.006978 2O 2dxy 0.021646 -0.172177 0.035935 0.089024 0.000327 -0.008426 2O 1f0 -0.002842 -0.007573 -0.008720 -0.008757 -0.000030 -0.001949 2O 1f+1 0.005216 -0.127964 -0.055005 -0.188547 -0.000228 -0.048548 2O 1f-1 0.114475 0.021246 0.191784 -0.066569 0.000009 -0.028298 2O 1f+2 -0.247993 -0.021804 0.128639 -0.034767 -0.000015 0.013228 2O 1f-2 -0.029459 0.242341 -0.050882 -0.135286 -0.000475 0.018542 2O 1f+3 -0.007035 0.002100 0.003002 -0.002642 -0.005426 0.000670 2O 1f-3 0.003307 0.005925 -0.002889 -0.003248 0.000026 0.000312 3Cl 1s 0.001662 0.000178 -0.001406 0.000456 -0.000003 0.002003 3Cl 2s 0.001537 0.000149 -0.000503 0.000170 -0.000005 0.003589 3Cl 3s -0.014845 -0.001598 0.012851 -0.004171 0.000029 -0.017897 3Cl 4s 0.167233 0.018390 -0.167427 0.054135 -0.000282 0.165148 3Cl 5s -0.430132 -0.047632 0.432046 -0.139659 0.000706 -0.373058 3Cl 1pz 0.009438 0.000900 -0.008679 0.002801 -0.000079 0.006318 3Cl 1px 0.000736 -0.008113 0.000089 -0.000153 -0.003715 0.002036 3Cl 1py 0.013052 0.001476 -0.014844 0.004813 -0.000031 0.021094 3Cl 2pz 0.010180 0.001025 -0.006018 0.001963 0.000015 0.004070 3Cl 2px 0.000431 -0.005451 0.000329 0.000795 0.001072 0.000345 3Cl 2py 0.017078 0.001942 -0.020465 0.006599 -0.000027 0.011860 3Cl 3pz -0.078566 -0.007797 0.058057 -0.018826 0.000194 -0.042009 3Cl 3px -0.004215 0.050148 -0.001743 -0.002880 0.007138 -0.008660 3Cl 3py -0.125916 -0.014298 0.150913 -0.048744 0.000237 -0.131817 3Cl 4pz 0.128445 0.013146 -0.086575 0.028025 -0.000037 0.066112 3Cl 4px 0.004994 -0.064608 0.001701 0.001764 0.002764 0.009634 3Cl 4py 0.226253 0.025717 -0.279982 0.090344 -0.000405 0.205157 3Cl 5pz 0.045081 0.005494 -0.155128 0.050477 -0.000480 0.066124 3Cl 5px -0.002607 0.018292 0.009259 0.018858 -0.023161 -0.017945 3Cl 5py 0.136873 0.014995 -0.115295 0.037185 -0.000173 0.118232 3Cl 1dz2 0.006087 -0.000166 -0.021023 0.006692 -0.000506 -0.016220 3Cl 1dxz 0.002034 -0.024105 0.000531 -0.000798 -0.016414 0.008212 3Cl 1dyz 0.015644 0.001253 -0.050152 0.016128 -0.000762 0.023795 3Cl 1dx2y2 -0.019825 -0.001738 0.007066 -0.002331 0.000239 -0.040142 3Cl 1dxy 0.002799 -0.026830 0.000605 -0.001186 -0.039137 0.004282 3Cl 2dz2 0.014336 0.003443 -0.007312 0.002344 0.000629 0.050332 3Cl 2dxz -0.003852 0.050067 -0.002387 -0.001686 0.022952 -0.015714 3Cl 2dyz -0.106366 -0.010553 0.155628 -0.050362 0.001154 -0.085550 3Cl 2dx2y2 0.113919 0.011975 -0.117493 0.037940 -0.000458 0.127521 3Cl 2dxy -0.006111 0.069719 -0.005583 -0.009023 0.055428 -0.002866 3Cl 1f0 -0.007288 -0.000904 0.016323 -0.004732 0.000180 -0.016781 3Cl 1f+1 -0.000428 -0.001522 0.003091 0.009359 0.002522 0.008246 3Cl 1f-1 0.020101 0.000509 -0.009818 0.003888 -0.000507 -0.017922 3Cl 1f+2 -0.028522 -0.001915 0.027636 -0.009304 0.000569 -0.025614 3Cl 1f-2 0.004082 -0.049161 0.007809 0.022084 -0.017463 0.027981 3Cl 1f+3 0.005441 -0.053550 0.002396 0.006196 -0.026745 0.013565 3Cl 1f-3 0.028353 0.002270 -0.022681 0.007943 -0.000307 0.040824 4Cl 1s -0.000992 0.001322 0.000316 -0.001469 -0.000009 -0.004000 4Cl 2s -0.000936 0.001240 0.000123 -0.000562 -0.000007 -0.007183 4Cl 3s 0.008851 -0.011804 -0.002883 0.013420 0.000086 0.035727 4Cl 4s -0.099149 0.132515 0.037264 -0.173921 -0.001048 -0.329197 4Cl 5s 0.254552 -0.340623 -0.095950 0.447860 0.002552 0.742180 4Cl 1pz -0.005748 0.007456 0.001924 -0.009064 0.000034 -0.012594 4Cl 1px 0.003500 -0.011448 -0.003011 0.013441 0.001932 0.036608 4Cl 1py 0.009520 -0.000912 -0.001414 0.007563 -0.003171 0.020763 4Cl 2pz -0.006113 0.008051 0.001342 -0.006273 -0.000055 -0.008091 4Cl 2px 0.006570 -0.013335 -0.003553 0.018476 -0.000429 0.020506 4Cl 2py 0.008791 -0.003786 -0.002907 0.010271 0.000968 0.011598 4Cl 3pz 0.047400 -0.062155 -0.012895 0.060567 0.000164 0.083627 4Cl 3px -0.044639 0.101567 0.027898 -0.136318 -0.004354 -0.228367 4Cl 3py -0.071862 0.022984 0.018663 -0.076241 0.005820 -0.129379 4Cl 4pz -0.077117 0.101891 0.019119 -0.090278 -0.000554 -0.131523 4Cl 4px 0.090254 -0.174631 -0.053286 0.251980 0.000080 0.354940 4Cl 4py 0.110976 -0.054369 -0.031707 0.142324 0.003037 0.201021 4Cl 5pz -0.025966 0.034187 0.035146 -0.159958 -0.000139 -0.132087 4Cl 5px 0.077981 -0.089093 -0.012288 0.107688 0.012146 0.205767 4Cl 5py 0.027032 -0.062923 -0.030022 0.053377 -0.019338 0.115626 4Cl 1dz2 -0.004130 0.004048 0.004661 -0.021708 0.000558 0.032932 4Cl 1dxz -0.001249 -0.017408 -0.010224 0.045272 0.007714 0.041543 4Cl 1dyz 0.021533 0.006990 -0.004644 0.025240 -0.014546 0.023454 4Cl 1dx2y2 0.012565 0.021757 0.002218 -0.004494 -0.033573 -0.040969 4Cl 1dxy -0.021544 0.005506 0.000566 -0.006245 0.019781 -0.068626 4Cl 2dz2 -0.007232 0.012578 0.001474 -0.007449 -0.001055 -0.101405 4Cl 2dxz -0.035541 0.087142 0.029534 -0.140997 -0.011217 -0.149017 4Cl 2dyz -0.066288 0.014375 0.018406 -0.078134 0.020137 -0.084070 4Cl 2dx2y2 -0.013839 -0.081984 -0.005896 0.065835 0.047924 0.130337 4Cl 2dxy 0.086984 -0.056026 -0.026741 0.102793 -0.027486 0.217515 4Cl 1f0 0.004297 -0.005759 -0.003071 0.016767 0.000001 0.034606 4Cl 1f+1 0.010837 -0.013647 0.002288 0.010045 -0.001652 -0.032361 4Cl 1f-1 0.007393 -0.006198 -0.009811 0.003230 0.001791 -0.018489 4Cl 1f+2 0.025182 0.037062 -0.015812 -0.019529 -0.015119 -0.025925 4Cl 1f-2 -0.035528 0.003651 0.016760 -0.021914 0.009248 -0.043353 4Cl 1f+3 0.043380 0.032257 -0.005589 -0.002136 -0.026764 -0.001487 4Cl 1f-3 -0.018013 0.021701 0.005655 -0.023728 0.000442 -0.080013 5Cl 1s -0.000684 -0.001522 0.001094 0.001003 0.000008 0.001961 5Cl 2s -0.000638 -0.001451 0.000396 0.000371 0.000003 0.003512 5Cl 3s 0.006111 0.013581 -0.009998 -0.009170 -0.000072 -0.017519 5Cl 4s -0.068731 -0.152046 0.130246 0.119300 0.000914 0.161793 5Cl 5s 0.176549 0.390278 -0.335849 -0.307625 -0.002258 -0.365163 5Cl 1pz -0.004045 -0.008983 0.007195 0.006620 0.000037 0.006939 5Cl 1px -0.000784 -0.011642 0.009831 0.008829 0.001938 0.018704 5Cl 1py 0.009113 0.002989 -0.005499 -0.005310 0.003169 -0.008441 5Cl 2pz -0.004395 -0.009755 0.005264 0.004859 0.000032 0.004421 5Cl 2px -0.003406 -0.014097 0.013329 0.012721 -0.000441 0.010095 5Cl 2py 0.007820 0.005655 -0.008342 -0.006682 -0.000960 -0.005437 5Cl 3pz 0.033883 0.075239 -0.049541 -0.045656 -0.000287 -0.045914 5Cl 3px 0.020557 0.106262 -0.099044 -0.092319 -0.004317 -0.114773 5Cl 3py -0.065530 -0.038416 0.059395 0.051204 -0.005854 0.056274 5Cl 4pz -0.055713 -0.123701 0.075408 0.069569 0.000484 0.072258 5Cl 4px -0.048842 -0.185793 0.185477 0.170470 -0.000046 0.176688 5Cl 4py 0.097333 0.077941 -0.108560 -0.097597 -0.002944 -0.090965 5Cl 5pz -0.020759 -0.044526 0.124195 0.112817 0.000663 0.069187 5Cl 5px -0.056455 -0.102523 0.066561 0.075467 0.012053 0.089823 5Cl 5py 0.013216 0.068099 -0.055224 -0.025874 0.019361 -0.071293 5Cl 1dz2 -0.002771 -0.006097 0.018994 0.017251 0.000063 -0.014543 5Cl 1dxz 0.005954 -0.017355 0.033269 0.029642 0.009135 0.026559 5Cl 1dyz 0.023312 -0.001650 -0.018589 -0.017976 0.015365 -0.005467 5Cl 1dx2y2 0.016835 -0.017947 0.002863 0.001013 0.033326 0.022750 5Cl 1dxy 0.018775 0.010252 -0.003033 -0.003787 0.018896 -0.031074 5Cl 2dz2 -0.003428 -0.007102 -0.002476 -0.002199 0.000105 0.044172 5Cl 2dxz 0.014967 0.097244 -0.107110 -0.099352 -0.013194 -0.087565 5Cl 2dyz -0.064832 -0.031927 0.063800 0.055743 -0.021299 0.031811 5Cl 2dx2y2 -0.032031 0.073201 -0.037748 -0.045457 -0.047556 -0.063125 5Cl 2dxy -0.070435 -0.073066 0.078458 0.065594 -0.026314 0.103881 5Cl 1f0 0.002298 0.004874 -0.011694 -0.010676 -0.000033 -0.018463 5Cl 1f+1 -0.005521 -0.018189 0.005068 0.012403 -0.000660 -0.008089 5Cl 1f-1 0.008075 0.008514 -0.011621 0.002468 -0.001119 0.016274 5Cl 1f+2 0.035652 -0.030726 -0.002251 0.024558 0.016545 0.038317 5Cl 1f-2 0.033811 0.012273 -0.026378 -0.009090 0.009329 -0.009898 5Cl 1f+3 -0.047659 0.020523 0.003355 -0.003642 -0.025942 -0.012271 5Cl 1f-3 -0.010821 -0.024773 0.016765 0.015460 0.000368 0.038350 180 181 182 183 184 185 4.01586 4.03136 4.10543 4.31458 4.31493 4.35790 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000186 -0.007698 0.025008 -0.000092 -0.000031 0.000037 0Fe 2s 0.000433 -0.017541 0.056899 -0.000238 -0.000066 0.000090 0Fe 3s 0.003329 -0.137304 0.445890 -0.001690 -0.000547 0.000676 0Fe 4s -0.006472 0.256412 -0.891400 0.003352 0.001084 -0.001176 0Fe 5s 0.013658 -0.210730 3.145376 -0.009553 -0.005054 -0.000195 0Fe 6s -0.001680 0.115485 -0.113818 0.000188 0.000197 -0.000046 0Fe 1pz 0.000218 -0.012792 -0.005718 -0.000253 -0.000125 -0.000013 0Fe 1px 0.003827 0.000281 0.000131 -0.011723 0.002321 -0.002125 0Fe 1py -0.006560 -0.000248 -0.000039 0.002325 0.011613 -0.000088 0Fe 2pz -0.000724 0.046754 0.013006 0.001187 0.000573 0.000099 0Fe 2px -0.011940 -0.001013 -0.000326 0.051088 -0.010090 0.013418 0Fe 2py 0.020461 0.000890 0.000066 -0.010129 -0.050475 0.000423 0Fe 3pz -0.001258 0.013117 0.080630 -0.002866 -0.001165 -0.000821 0Fe 3px -0.028788 -0.000424 -0.001528 -0.083393 0.016134 -0.077208 0Fe 3py 0.049530 0.000504 0.000458 0.016523 0.080452 -0.001137 0Fe 1dz2 0.003816 0.107243 0.197162 -0.002340 -0.001148 0.001945 0Fe 1dxz 0.058429 -0.003810 -0.007063 -0.052388 0.010999 0.048732 0Fe 1dyz -0.096682 0.002030 0.004975 0.010269 0.054341 -0.001218 0Fe 1dx2y2 0.101777 0.002374 -0.001018 0.002624 0.005054 -0.002007 0Fe 1dxy -0.058461 -0.000545 -0.000064 -0.009382 0.000278 -0.065082 0Fe 2dz2 -0.008067 -0.269232 -0.447170 0.002364 0.001478 -0.003778 0Fe 2dxz -0.127324 0.009529 0.015964 0.034688 -0.008175 -0.088868 0Fe 2dyz 0.209311 -0.004853 -0.010857 -0.006408 -0.038557 0.002620 0Fe 2dx2y2 -0.234913 -0.005023 0.002194 -0.006025 -0.021275 0.004239 0Fe 2dxy 0.134863 0.001204 0.000139 0.028573 -0.003825 0.154335 0Fe 3dz2 0.011796 0.646328 0.920120 0.009866 0.002356 0.003429 0Fe 3dxz 0.207517 -0.022858 -0.032971 0.311076 -0.059594 0.079334 0Fe 3dyz -0.335645 0.010836 0.020263 -0.063226 -0.306128 -0.002668 0Fe 3dx2y2 0.437753 0.007496 -0.003385 0.010182 0.077992 -0.005824 0Fe 3dxy -0.251122 -0.001998 -0.000229 -0.077995 0.020186 -0.259323 0Fe 4pz 0.021158 -1.090597 -2.250894 0.007072 0.003965 0.009074 0Fe 4px 0.424260 0.024599 0.046834 -0.059163 0.014455 0.462600 0Fe 4py -0.728954 -0.021056 -0.020262 0.011694 0.075514 0.002947 0Fe 4dz2 -0.003554 0.128634 0.279936 0.002580 0.000797 -0.004532 0Fe 4dxz -0.042491 -0.004913 -0.010082 0.092588 -0.019951 -0.130442 0Fe 4dyz 0.075701 0.003325 0.004407 -0.018219 -0.098714 -0.007215 0Fe 4dx2y2 0.045698 0.000058 -0.000528 -0.003643 -0.018275 -0.002227 0Fe 4dxy -0.028302 -0.000084 0.000165 0.009143 -0.001642 -0.325610 0Fe 1f0 -0.005582 -0.172191 -0.831292 -0.038337 -0.011732 0.005672 0Fe 1f+1 -0.007764 0.008241 0.040843 -0.703668 0.142298 0.115235 0Fe 1f-1 0.075854 -0.003552 -0.023596 0.139026 0.709923 -0.002127 0Fe 1f+2 0.827494 -0.004527 -0.001479 0.029066 0.023893 -0.003274 0Fe 1f-2 -0.492780 0.022623 -0.003806 -0.056219 -0.013283 0.035604 0Fe 1f+3 0.013046 -0.006303 0.000702 -0.000559 0.000819 0.000776 0Fe 1f-3 -0.014422 -0.964398 0.214223 -0.001265 -0.000624 0.000818 1N 1s -0.000013 -0.002875 -0.007636 0.000037 0.000003 -0.000012 1N 2s -0.000038 -0.009971 -0.026574 0.000079 0.000011 -0.000009 1N 3s -0.000482 0.043361 0.156167 0.003028 -0.000191 -0.001915 1N 4s 0.004468 0.030904 0.210375 -0.016467 0.000218 0.008869 1N 5s 0.000094 -1.122160 -2.750856 0.010523 0.004973 -0.002228 1N 1pz -0.000260 0.043127 0.059402 -0.003143 -0.000856 0.000792 1N 1px -0.000801 -0.000986 -0.001533 -0.116499 0.023490 0.032454 1N 1py 0.001133 0.000490 0.000967 0.023282 0.117767 -0.000298 1N 2pz -0.000596 -0.657518 -1.059875 0.019418 0.001863 -0.009239 1N 2px 0.019206 0.014506 0.023855 0.160461 -0.032817 -0.062996 1N 2py -0.032574 -0.007738 -0.012662 -0.032117 -0.163374 -0.000079 1N 3pz -0.008458 -0.072986 -1.577571 0.010351 0.004840 -0.003385 1N 3px -0.120639 0.000686 0.033481 0.214743 -0.044562 -0.248006 1N 3py 0.207767 0.001800 -0.020742 -0.042464 -0.224331 0.000098 1N 1dz2 0.003158 -0.072644 -0.212244 -0.012333 -0.004012 0.000560 1N 1dxz 0.046019 0.002441 0.007711 -0.323108 0.068973 0.017169 1N 1dyz -0.080956 -0.001711 -0.002656 0.059739 0.330666 -0.027844 1N 1dx2y2 -0.007884 -0.000358 0.000614 0.053517 0.208234 -0.020422 1N 1dxy 0.007402 0.000143 0.000197 -0.261161 0.036309 -1.144615 1N 2dz2 0.001155 0.123174 0.118810 0.008725 0.005273 0.004811 1N 2dxz 0.002649 -0.004674 -0.004837 0.390476 -0.079682 0.016042 1N 2dyz -0.004506 0.002125 0.001570 -0.074981 -0.393409 0.018683 1N 2dx2y2 -0.017009 -0.000174 -0.000053 -0.034836 -0.116778 0.011641 1N 2dxy 0.010027 -0.000008 -0.000121 0.155140 -0.017255 0.699695 1N 1f0 -0.004371 0.030971 0.290357 0.027939 0.007829 -0.011481 1N 1f+1 -0.047904 -0.001345 -0.014149 0.466285 -0.094386 -0.206221 1N 1f-1 0.085097 0.001853 0.006508 -0.093241 -0.473883 -0.000995 1N 1f+2 0.018131 -0.000302 0.000585 -0.011137 0.026064 0.006235 1N 1f-2 -0.014315 -0.000110 -0.000271 -0.003711 0.016975 -0.051421 1N 1f+3 0.000365 0.000147 0.000205 -0.000047 0.000995 -0.000065 1N 1f-3 -0.000513 0.004466 0.006113 -0.000075 -0.000222 -0.000638 2O 1s -0.000082 -0.010619 -0.030350 0.000213 0.000041 -0.000089 2O 2s -0.000279 -0.036497 -0.101298 0.000746 0.000139 -0.000333 2O 3s 0.002254 0.342693 0.801575 -0.008047 -0.000962 0.004012 2O 4s -0.003891 -0.867542 -1.463361 0.023555 0.001034 -0.012591 2O 5s -0.002770 0.550988 0.007316 -0.000275 0.000383 0.002998 2O 1pz 0.001063 0.083612 0.335894 -0.003768 -0.000897 0.001034 2O 1px -0.001994 -0.001948 -0.007644 -0.053756 0.010649 0.003132 2O 1py 0.003355 0.001031 0.004028 0.010653 0.053829 -0.000326 2O 2pz -0.002049 -0.385164 -0.794992 0.014834 0.000611 -0.005653 2O 2px 0.022341 0.008674 0.017266 0.014093 -0.001777 0.078052 2O 2py -0.038554 -0.005054 -0.008957 -0.002480 -0.011185 0.000907 2O 3pz 0.000900 0.204696 0.225412 -0.001950 -0.000640 0.002448 2O 3px 0.032733 -0.004351 -0.004492 -0.044200 0.009383 0.078242 2O 3py -0.056172 0.001492 0.003115 0.008714 0.047151 0.000114 2O 1dz2 -0.000861 -0.014307 -0.069248 0.007241 0.002117 -0.001662 2O 1dxz -0.009292 0.000697 0.003192 0.157350 -0.031476 -0.040989 2O 1dyz 0.016387 -0.000214 -0.001906 -0.031474 -0.158662 -0.000323 2O 1dx2y2 0.000870 0.000022 -0.000028 -0.001525 0.010089 0.000226 2O 1dxy -0.000997 0.000000 0.000045 -0.006262 0.004758 -0.038829 2O 2dz2 0.002232 -0.079130 -0.095303 -0.003845 -0.002339 0.002803 2O 2dxz 0.039830 0.002966 0.002809 -0.175320 0.036669 0.130283 2O 2dyz -0.068705 -0.002467 -0.000866 0.034744 0.180865 -0.001779 2O 2dx2y2 0.008253 -0.000022 0.000043 0.007378 0.014235 -0.004477 2O 2dxy -0.002845 0.000056 0.000037 -0.023263 -0.000321 -0.085355 2O 1f0 -0.002830 -0.003640 0.035705 0.018267 0.005264 -0.003820 2O 1f+1 -0.029396 0.000412 -0.001360 0.298046 -0.059806 -0.070045 2O 1f-1 0.049968 0.000155 -0.000092 -0.059334 -0.300702 0.000282 2O 1f+2 -0.018383 -0.000005 0.000005 -0.009199 0.011081 0.002190 2O 1f-2 0.008546 -0.000020 -0.000063 0.003335 0.010779 -0.024957 2O 1f+3 -0.000344 0.000030 0.000046 -0.000292 0.000419 -0.000065 2O 1f-3 0.000581 0.000924 0.001049 0.000048 -0.000220 -0.000433 3Cl 1s -0.003402 -0.003048 0.001821 -0.000108 -0.000494 0.000019 3Cl 2s -0.006084 -0.006538 0.005092 -0.000164 -0.000735 0.000034 3Cl 3s 0.030392 0.027002 -0.015923 0.000996 0.004555 -0.000173 3Cl 4s -0.280781 -0.217806 0.089152 -0.010698 -0.049241 0.001834 3Cl 5s 0.634558 0.445305 -0.084842 0.024176 0.109338 -0.005136 3Cl 1pz -0.010630 -0.010974 0.009022 0.000129 0.001181 0.000057 3Cl 1px 0.001382 0.000182 -0.000156 -0.000454 0.000029 -0.001613 3Cl 1py -0.035867 -0.029727 0.015937 -0.001838 -0.008834 0.000189 3Cl 2pz -0.006918 -0.004034 0.000382 0.000073 0.000528 0.000009 3Cl 2px 0.000332 0.000069 -0.000011 0.000052 -0.000040 -0.001275 3Cl 2py -0.020201 -0.011199 -0.001328 -0.000823 -0.003892 0.000117 3Cl 3pz 0.071039 0.057437 -0.032728 -0.000624 -0.005945 -0.000251 3Cl 3px -0.006371 -0.000963 0.000591 0.001391 0.000089 0.013790 3Cl 3py 0.224340 0.156958 -0.045752 0.011158 0.053296 -0.001342 3Cl 4pz -0.112101 -0.076746 0.031988 -0.000455 0.001633 -0.000005 3Cl 4px 0.007709 0.001281 -0.000639 -0.000013 -0.000537 -0.043406 3Cl 4py -0.349396 -0.214300 0.010826 -0.017519 -0.082979 0.002489 3Cl 5pz -0.113433 -0.036021 0.061302 0.004810 0.031068 0.004485 3Cl 5px -0.008021 0.000283 -0.001269 -0.014543 0.003187 0.167079 3Cl 5py -0.200857 -0.183325 0.063499 -0.009505 -0.046113 0.000606 3Cl 1dz2 0.028216 0.040461 0.004014 0.003781 0.017543 0.000907 3Cl 1dxz 0.005218 -0.000326 -0.001103 0.013966 -0.002851 0.020894 3Cl 1dyz -0.040196 -0.048833 0.043730 0.000461 0.004991 0.000785 3Cl 1dx2y2 0.067858 0.057392 -0.050755 0.003621 0.019596 -0.000541 3Cl 1dxy 0.003228 0.000816 -0.000735 -0.010140 0.002005 0.032799 3Cl 2dz2 -0.086885 -0.099113 -0.023896 -0.011758 -0.056449 -0.001596 3Cl 2dxz -0.010581 0.000623 0.002211 -0.026822 0.005663 -0.043598 3Cl 2dyz 0.145486 0.119086 -0.071944 -0.000558 -0.009869 -0.002245 3Cl 2dx2y2 -0.216298 -0.149824 0.072097 -0.013117 -0.067534 0.001732 3Cl 2dxy -0.004415 -0.001962 0.001287 0.020578 -0.003995 -0.075699 3Cl 1f0 0.029458 0.049236 0.001832 0.001903 0.006798 0.000187 3Cl 1f+1 0.004814 -0.000643 -0.000198 0.010267 -0.002055 0.003864 3Cl 1f-1 0.032621 0.014263 -0.002302 0.006920 0.033345 0.000546 3Cl 1f+2 0.042436 0.055528 -0.003517 0.001431 0.006539 -0.000549 3Cl 1f-2 0.017040 0.000070 -0.001015 0.014965 -0.003259 0.019352 3Cl 1f+3 0.008788 0.001378 0.000158 -0.011865 0.002378 0.014054 3Cl 1f-3 -0.068141 -0.026223 0.043251 -0.005264 -0.028379 0.000769 4Cl 1s 0.000014 -0.002996 0.001793 -0.000416 0.000329 -0.001282 4Cl 2s 0.000046 -0.006447 0.005059 -0.000615 0.000479 -0.002213 4Cl 3s -0.000123 0.026536 -0.015670 0.003838 -0.003036 0.011939 4Cl 4s 0.000482 -0.213400 0.086533 -0.041686 0.033071 -0.130112 4Cl 5s -0.000330 0.435452 -0.078278 0.095760 -0.074015 0.383031 4Cl 1pz 0.000087 -0.010782 0.008925 0.000603 -0.000823 -0.008598 4Cl 1px 0.001106 0.025456 -0.013622 0.005985 -0.005264 0.009909 4Cl 1py -0.002128 0.014311 -0.007612 0.003811 -0.002696 0.006437 4Cl 2pz -0.000018 -0.003898 0.000295 0.000267 -0.000333 -0.003529 4Cl 2px 0.000250 0.009489 0.001339 0.002844 -0.002250 0.006761 4Cl 2py -0.000348 0.005320 0.000784 0.001608 -0.001387 0.004534 4Cl 3pz -0.000199 0.056112 -0.031954 -0.002728 0.003999 0.050951 4Cl 3px -0.005055 -0.133861 0.038027 -0.037232 0.031381 -0.073654 4Cl 3py 0.008979 -0.075206 0.021048 -0.022589 0.017345 -0.049109 4Cl 4pz 0.000003 -0.074653 0.030718 -0.001612 -0.000979 -0.081221 4Cl 4px 0.006163 0.182112 -0.006406 0.059716 -0.047978 0.137020 4Cl 4py -0.009859 0.102348 -0.002899 0.034360 -0.029011 0.101675 4Cl 5pz -0.000481 -0.034565 0.059552 0.020031 -0.021204 -0.102121 4Cl 5px -0.009985 0.156188 -0.054133 0.026976 -0.034639 0.094227 4Cl 5py 0.016279 0.089469 -0.029573 0.027404 -0.001860 -0.042601 4Cl 1dz2 0.000165 0.040062 0.004169 0.013094 -0.011487 -0.018433 4Cl 1dxz 0.004462 0.041715 -0.038037 0.002001 0.008273 0.021098 4Cl 1dyz -0.008559 0.024176 -0.020495 -0.009477 -0.007122 -0.000494 4Cl 1dx2y2 -0.004285 -0.029299 0.026108 -0.001521 0.014151 -0.018780 4Cl 1dxy 0.003026 -0.048138 0.042945 -0.016389 0.007012 0.000419 4Cl 2dz2 -0.000406 -0.097837 -0.024457 -0.042905 0.037403 0.024182 4Cl 2dxz -0.009157 -0.101047 0.061875 -0.004932 -0.015934 -0.079522 4Cl 2dyz 0.016302 -0.058352 0.032848 0.017415 0.013682 -0.018960 4Cl 2dx2y2 0.003546 0.075938 -0.036698 0.014513 -0.038426 0.064307 4Cl 2dxy -0.002590 0.125107 -0.059868 0.052916 -0.030326 0.033745 4Cl 1f0 0.000297 0.048784 0.002171 0.005722 -0.004291 0.002150 4Cl 1f+1 0.003870 -0.012393 0.001873 -0.018628 0.023000 0.010614 4Cl 1f-1 -0.008848 -0.006415 0.001369 -0.018583 0.004132 0.003609 4Cl 1f+2 -0.027724 -0.028027 0.002582 -0.011155 -0.007454 -0.014853 4Cl 1f-2 0.017018 -0.047007 0.002065 0.000208 0.009475 -0.005504 4Cl 1f+3 -0.015849 -0.001875 0.000401 0.007802 0.009762 -0.007268 4Cl 1f-3 0.000747 -0.025009 0.042792 -0.021824 0.019058 -0.013768 5Cl 1s 0.003505 -0.002982 0.001790 0.000520 0.000159 0.001264 5Cl 2s 0.006309 -0.006421 0.005050 0.000762 0.000228 0.002189 5Cl 3s -0.031307 0.026404 -0.015644 -0.004801 -0.001469 -0.011770 5Cl 4s 0.288078 -0.212161 0.086361 0.052411 0.016065 0.128172 5Cl 5s -0.648866 0.432818 -0.077755 -0.120897 -0.035894 -0.377170 5Cl 1pz 0.012398 -0.011798 0.009470 -0.000504 -0.000318 0.008915 5Cl 1px 0.030917 -0.024781 0.013195 0.007651 0.002710 0.009326 5Cl 1py -0.019297 0.014323 -0.007650 -0.004621 -0.001122 -0.006384 5Cl 2pz 0.007810 -0.004259 0.000215 -0.000187 -0.000124 0.003759 5Cl 2px 0.017449 -0.009216 -0.001341 0.003590 0.001079 0.006460 5Cl 2py -0.010347 0.005316 0.000789 -0.002069 -0.000728 -0.004507 5Cl 3pz -0.081570 0.061370 -0.033349 0.001698 0.001433 -0.053391 5Cl 3px -0.193528 0.130195 -0.036562 -0.047310 -0.015703 -0.069849 5Cl 3py 0.118059 -0.075218 0.021151 0.028047 0.008045 0.048783 5Cl 4pz 0.127969 -0.081741 0.030678 0.004893 0.000342 0.085834 5Cl 4px 0.301519 -0.177027 0.005093 0.075187 0.023034 0.130274 5Cl 4py -0.181390 0.102304 -0.002869 -0.043772 -0.014996 -0.101382 5Cl 5pz 0.122988 -0.040673 0.061596 -0.023935 -0.009846 0.105045 5Cl 5px 0.179513 -0.153581 0.051305 0.038880 0.023470 0.090824 5Cl 5py -0.093725 0.089425 -0.029835 -0.027815 0.009558 0.045723 5Cl 1dz2 -0.026066 0.036719 0.006995 -0.016438 -0.005992 0.019890 5Cl 1dxz 0.037559 -0.045459 0.038584 0.000212 -0.007184 0.020727 5Cl 1dyz -0.027467 0.026237 -0.022400 0.005120 -0.010144 0.001134 5Cl 1dx2y2 0.031784 -0.026999 0.024109 0.006410 0.013140 0.018302 5Cl 1dxy -0.060609 0.046941 -0.042196 -0.018265 0.000139 0.000726 5Cl 2dz2 0.078765 -0.089657 -0.028853 0.053901 0.019040 -0.030195 5Cl 2dxz -0.136515 0.110179 -0.061123 -0.004095 0.013018 -0.080138 5Cl 2dyz 0.090078 -0.063635 0.035465 -0.007678 0.019711 0.018941 5Cl 2dx2y2 -0.105439 0.070105 -0.033573 -0.027249 -0.031522 -0.061326 5Cl 2dxy 0.188460 -0.122074 0.058748 0.061955 0.007566 0.031653 5Cl 1f0 -0.033140 0.049548 0.001936 -0.009649 -0.003303 -0.000901 5Cl 1f+1 -0.026088 0.005254 -0.002010 -0.024446 -0.014516 0.011962 5Cl 1f-1 0.008598 -0.003131 0.001259 0.018441 -0.003820 -0.003854 5Cl 1f+2 0.010372 -0.028147 0.002676 0.008892 -0.009372 0.014835 5Cl 1f-2 -0.050717 0.048580 -0.004397 -0.006398 -0.009055 -0.005574 5Cl 1f+3 0.007600 0.000135 0.000239 0.004352 -0.012569 -0.006498 5Cl 1f-3 0.067701 -0.022163 0.042693 0.027167 0.009175 0.013233 186 187 188 189 190 191 4.36590 4.59436 4.68213 4.68251 4.70064 4.96974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000059 -0.024460 0.003791 0.001793 0.064009 0.000067 0Fe 2s 0.000119 -0.048934 0.007982 0.003774 0.134786 0.000153 0Fe 3s 0.001024 -0.424905 0.066779 0.031577 1.127429 0.001194 0Fe 4s -0.001437 0.746674 -0.098229 -0.046873 -1.669616 -0.002428 0Fe 5s -0.003113 -2.584411 -0.172661 -0.071028 -2.559813 0.007576 0Fe 6s -0.000240 -0.063122 0.004285 0.002282 0.070766 -0.000422 0Fe 1pz 0.000071 -0.024279 0.005303 0.002470 0.088249 -0.000003 0Fe 1px 0.000048 0.000442 0.001905 0.000322 -0.001920 -0.000006 0Fe 1py 0.002555 -0.000262 0.000443 -0.002004 0.001053 -0.000006 0Fe 2pz -0.000332 0.113580 -0.027403 -0.012713 -0.456184 0.000033 0Fe 2px -0.000151 -0.002081 -0.006441 -0.001017 0.009734 0.000022 0Fe 2py -0.015275 0.001217 -0.001633 0.006953 -0.005385 0.000029 0Fe 3pz 0.000642 -0.338645 0.088432 0.041137 1.462973 -0.000335 0Fe 3px -0.000374 0.006288 0.039619 0.006866 -0.032781 -0.000051 0Fe 3py 0.079996 -0.003640 0.008848 -0.041461 0.017569 -0.000115 0Fe 1dz2 0.001265 -0.202385 0.014044 0.007824 0.204804 0.000005 0Fe 1dxz 0.002565 0.006884 0.080855 0.014436 -0.012794 -0.000113 0Fe 1dyz -0.045091 -0.004278 0.016934 -0.081901 0.005328 -0.000097 0Fe 1dx2y2 0.065564 -0.000015 0.005683 -0.038267 0.000660 -0.000074 0Fe 1dxy -0.000029 -0.000150 0.039336 0.009405 -0.002701 -0.000019 0Fe 2dz2 -0.002668 0.442286 -0.043067 -0.022372 -0.665299 0.000139 0Fe 2dxz -0.005091 -0.015219 -0.148535 -0.025859 0.034060 0.000211 0Fe 2dyz 0.083548 0.009320 -0.032195 0.151308 -0.015612 0.000176 0Fe 2dx2y2 -0.155525 0.000009 -0.014893 0.093551 -0.001624 0.000198 0Fe 2dxy 0.000543 0.000394 -0.095338 -0.021790 0.006595 0.000046 0Fe 3dz2 0.001663 -0.592411 -0.011131 0.000788 -0.324509 -0.000375 0Fe 3dxz 0.006009 0.020648 0.369065 0.067060 -0.013759 -0.000417 0Fe 3dyz -0.084097 -0.012815 0.074823 -0.371769 -0.000718 -0.000342 0Fe 3dx2y2 0.261722 0.000090 0.022105 -0.156313 0.002577 -0.000372 0Fe 3dxy -0.002025 -0.000775 0.160909 0.039351 -0.010580 -0.000073 0Fe 4pz 0.007328 2.165467 0.092852 0.032302 1.499846 0.000411 0Fe 4px 0.004179 -0.042084 -0.626318 -0.118965 0.009837 0.000548 0Fe 4py -0.457915 0.024740 -0.118164 0.628395 0.007771 0.000930 0Fe 4dz2 -0.002636 -0.314104 -0.011484 -0.003406 -0.202431 -0.001853 0Fe 4dxz 0.005192 0.010844 0.083655 0.012088 0.002637 0.000068 0Fe 4dyz 0.134904 -0.006518 0.019764 -0.087016 -0.003265 -0.000093 0Fe 4dx2y2 0.322426 0.000005 0.029824 -0.164542 0.002213 -0.000239 0Fe 4dxy -0.007784 -0.000724 0.164351 0.033691 -0.010777 -0.000172 0Fe 1f0 0.003085 -0.102638 0.011862 0.003210 0.314537 -0.000186 0Fe 1f+1 0.003278 0.005281 -0.144009 -0.027899 -0.006060 0.000071 0Fe 1f-1 -0.091377 -0.002862 -0.026823 0.143625 0.006760 0.000047 0Fe 1f+2 -0.030960 0.000102 0.006836 -0.008611 0.000175 -0.000018 0Fe 1f-2 0.003634 -0.000200 0.005446 -0.003928 -0.000799 -0.000018 0Fe 1f+3 -0.000912 0.000007 0.000067 -0.000182 0.000111 0.001033 0Fe 1f-3 0.000262 0.007599 0.000931 0.000706 0.012573 -0.000342 1N 1s 0.000028 -0.014040 0.000508 0.000271 0.009139 -0.000015 1N 2s 0.000106 -0.056720 0.003367 0.001672 0.059235 -0.000040 1N 3s -0.004205 1.719907 -0.193225 -0.092051 -3.316309 0.001155 1N 4s 0.015418 -7.084421 0.729134 0.348655 12.566923 -0.003733 1N 5s 0.001918 2.270270 0.140936 0.058662 2.105595 0.001924 1N 1pz 0.000209 -0.124076 -0.003747 -0.000606 -0.081796 0.000010 1N 1px 0.001662 0.002691 0.094797 0.018037 -0.004613 -0.000094 1N 1py -0.028332 -0.001703 0.018156 -0.094744 0.000600 -0.000094 1N 2pz -0.011508 4.852414 -0.544499 -0.263493 -9.152709 0.002646 1N 2px -0.004151 -0.107199 -0.570348 -0.105134 0.243215 0.000549 1N 2py 0.057997 0.058244 -0.118389 0.580142 -0.117488 0.000640 1N 3pz -0.000416 2.313904 0.154365 0.066114 2.168871 -0.002968 1N 3px -0.003043 -0.050785 0.319833 0.059722 -0.067083 -0.000187 1N 3py 0.239454 0.026724 0.063653 -0.324295 0.030294 -0.000410 1N 1dz2 -0.000251 -0.748751 -0.070011 -0.042254 -0.544232 0.000147 1N 1dxz 0.023946 0.032101 -0.991957 -0.191146 0.084866 0.000811 1N 1dyz 0.022424 -0.014099 -0.189432 0.993336 -0.027066 0.000835 1N 1dx2y2 1.152939 -0.000237 0.042655 -0.124152 -0.000471 -0.000525 1N 1dxy -0.017475 -0.000508 0.106782 -0.001812 -0.005966 -0.000129 1N 2dz2 0.008074 -1.796680 0.436884 0.221337 6.492544 -0.001760 1N 2dxz -0.012180 0.065354 1.485804 0.280872 -0.347215 -0.001480 1N 2dyz -0.047889 -0.038692 0.294919 -1.498813 0.156595 -0.001568 1N 2dx2y2 -0.704067 -0.000532 -0.053510 0.112142 0.002941 0.000382 1N 2dxy 0.011586 0.001501 -0.087959 0.017239 0.001806 0.000123 1N 1f0 -0.007319 0.141421 -0.105157 -0.061368 -1.140889 0.000667 1N 1f+1 -0.005889 -0.005945 -0.756015 -0.141946 0.113703 0.001079 1N 1f-1 0.191841 0.005286 -0.149707 0.760809 -0.045421 0.001011 1N 1f+2 0.045973 -0.000039 0.026304 0.008636 -0.002642 0.004940 1N 1f-2 -0.007495 -0.000055 -0.026653 -0.033195 0.003729 -0.001196 1N 1f+3 0.002904 0.000283 0.001240 0.000201 0.000667 -0.120231 1N 1f-3 -0.001378 0.000262 -0.001028 0.000648 0.000592 0.106427 2O 1s -0.000057 0.025398 -0.002678 -0.001260 -0.045014 0.000013 2O 2s -0.000236 0.124050 -0.010575 -0.005035 -0.179369 0.000046 2O 3s 0.004117 -1.901015 0.193697 0.092086 3.303815 -0.001017 2O 4s -0.016734 6.030541 -0.824283 -0.388709-14.013719 0.004652 2O 5s 0.000581 2.363608 0.035355 0.009299 0.326970 -0.003202 2O 1pz 0.000658 -0.579123 0.026807 0.012460 0.516244 0.000038 2O 1px -0.000272 0.013426 -0.130047 -0.024953 -0.003673 0.000303 2O 1py -0.001066 -0.006672 -0.024582 0.129772 0.004100 0.000290 2O 2pz -0.009612 4.603292 -0.504529 -0.233795 -8.972100 0.002336 2O 2px 0.004896 -0.105988 0.951562 0.184607 0.141460 -0.001389 2O 2py -0.079450 0.053072 0.174889 -0.944344 -0.091136 -0.001261 2O 3pz 0.000699 0.683149 -0.009669 -0.006519 -0.216086 -0.000710 2O 3px 0.001118 -0.015989 -0.026402 -0.004744 0.005905 0.000188 2O 3py -0.076383 0.008182 -0.005145 0.026909 -0.002877 0.000189 2O 1dz2 -0.000731 -0.199755 -0.004595 -0.002204 -0.033623 -0.000169 2O 1dxz -0.000571 0.007640 -0.050746 -0.009824 0.005532 -0.000224 2O 1dyz 0.036221 -0.003963 -0.009686 0.050817 -0.001646 -0.000214 2O 1dx2y2 0.038693 -0.000070 0.002384 -0.007773 -0.000028 0.000289 2O 1dxy -0.001407 0.000034 0.006854 0.000172 -0.000396 0.000074 2O 2dz2 -0.000656 1.722740 -0.135805 -0.056720 -2.799708 0.000842 2O 2dxz 0.007559 -0.069154 0.762448 0.146773 0.059676 -0.000814 2O 2dyz -0.122506 0.034179 0.142800 -0.759213 -0.045210 -0.000737 2O 2dx2y2 0.089038 0.000614 -0.017702 -0.001109 0.000118 -0.000123 2O 2dxy 0.001560 -0.000841 0.012378 0.020111 0.000014 -0.000039 2O 1f0 -0.002121 -0.392176 -0.019724 -0.006979 -0.366698 0.000136 2O 1f+1 -0.001112 0.021001 0.069269 0.012982 0.017247 -0.000635 2O 1f-1 0.059919 -0.011333 0.012958 -0.068784 -0.009748 -0.000176 2O 1f+2 0.020850 -0.000223 -0.000682 -0.011510 -0.000004 -0.029730 2O 1f-2 -0.002597 0.000297 0.013248 0.004757 -0.000589 0.007313 2O 1f+3 0.001080 0.000280 0.001668 -0.000096 0.000519 0.744737 2O 1f-3 -0.000459 0.000154 0.000023 0.001826 0.000320 -0.658684 3Cl 1s -0.001477 -0.000039 -0.000273 0.001554 0.000320 0.000023 3Cl 2s -0.002554 -0.000001 -0.000862 0.004752 0.000604 0.000126 3Cl 3s 0.013763 0.000207 0.002622 -0.014858 -0.002876 -0.000236 3Cl 4s -0.150167 0.011316 -0.024060 0.132461 0.013098 0.001949 3Cl 5s 0.441536 -0.056392 0.065944 -0.346820 0.013062 -0.003731 3Cl 1pz -0.009749 -0.006792 -0.002816 0.014108 -0.001193 -0.000080 3Cl 1px 0.000150 0.000141 -0.000266 -0.000336 0.000065 -0.000132 3Cl 1py -0.013769 0.000182 -0.001721 0.010880 0.004872 0.000073 3Cl 2pz -0.003973 -0.000316 -0.000345 0.001465 -0.000925 -0.000001 3Cl 2px 0.000045 0.000009 -0.000195 -0.000067 0.000036 0.000016 3Cl 2py -0.009341 0.001401 -0.000241 0.001813 0.001139 -0.000009 3Cl 3pz 0.057750 0.029531 0.013525 -0.065968 0.011273 0.000382 3Cl 3px -0.000789 -0.000631 0.001701 0.001659 -0.000463 0.000531 3Cl 3py 0.102504 -0.010133 0.008763 -0.055754 -0.023818 -0.000284 3Cl 4pz -0.092202 -0.049249 -0.020185 0.092802 -0.034973 -0.000857 3Cl 4px 0.000941 0.001056 0.003044 -0.001289 0.000704 -0.000965 3Cl 4py -0.196274 0.032793 -0.016963 0.101355 0.026507 0.000345 3Cl 5pz -0.117871 0.009214 -0.022669 0.117946 0.010676 0.001986 3Cl 5px 0.004207 0.000107 -0.042678 -0.010259 0.002391 0.000832 3Cl 5py -0.070311 0.024163 -0.014159 0.066383 -0.027431 0.001549 3Cl 1dz2 -0.020846 -0.012095 -0.004303 0.024832 0.003444 0.000011 3Cl 1dxz 0.001119 0.000398 0.007058 0.000597 -0.000735 0.000072 3Cl 1dyz -0.020751 -0.012664 -0.008918 0.045525 0.001974 0.000524 3Cl 1dx2y2 0.011203 0.000520 -0.000860 0.000519 -0.007641 -0.000188 3Cl 1dxy 0.000767 0.000303 -0.009785 -0.002804 0.000632 0.000089 3Cl 2dz2 0.026687 0.039384 0.011924 -0.062056 0.003126 0.000103 3Cl 2dxz -0.002657 -0.001001 -0.011497 -0.000069 0.001073 -0.000101 3Cl 2dyz 0.089963 0.023588 0.025435 -0.128032 0.002830 -0.001145 3Cl 2dx2y2 -0.072795 0.016274 0.000209 0.010260 0.021629 0.000536 3Cl 2dxy -0.002409 -0.000673 0.026824 0.007730 -0.001928 -0.000143 3Cl 1f0 0.002569 -0.000263 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4Cl 1dxy 0.019251 -0.000308 -0.002389 -0.004189 0.006844 0.000089 4Cl 2dz2 -0.014421 0.039834 -0.059594 0.020594 0.005490 0.000247 4Cl 2dxz 0.020572 -0.021400 0.105302 -0.043450 -0.005930 0.000727 4Cl 2dyz 0.055299 -0.011032 0.062141 -0.011783 -0.004309 0.000272 4Cl 2dx2y2 0.037318 -0.007812 -0.015217 -0.021022 -0.009635 -0.000390 4Cl 2dxy -0.064057 -0.014322 -0.003005 0.014954 -0.019120 -0.000274 4Cl 1f0 -0.001065 -0.000296 -0.010721 0.004148 -0.000115 -0.000096 4Cl 1f+1 -0.003682 0.006315 -0.041139 0.018762 0.006750 0.000105 4Cl 1f-1 -0.006183 0.003717 -0.026404 0.001676 0.004812 0.000051 4Cl 1f+2 -0.010768 0.001232 0.012656 -0.009455 0.006964 0.000029 4Cl 1f-2 0.014924 0.003029 0.022776 -0.004460 0.011031 0.000048 4Cl 1f+3 -0.011571 0.000068 0.006864 0.017998 -0.000467 0.000021 4Cl 1f-3 0.008864 -0.007044 -0.009522 0.004218 0.018475 0.000031 5Cl 1s 0.000750 -0.000031 -0.001161 -0.001016 0.000440 0.000020 5Cl 2s 0.001304 0.000009 -0.003595 -0.003140 0.000978 0.000118 5Cl 3s -0.006993 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0.012331 0.000392 0.000004 5Cl 1f+2 -0.011394 0.001726 -0.005581 -0.010163 0.008330 0.000061 5Cl 1f-2 -0.014885 -0.003090 0.015787 0.011120 -0.014769 -0.000075 5Cl 1f+3 0.010861 -0.000131 0.012776 -0.014720 -0.000289 -0.000031 5Cl 1f-3 0.008189 -0.007230 0.010175 0.008652 0.016336 -0.000002 192 193 194 195 196 197 4.96988 5.33896 5.41046 5.41149 6.07031 6.07156 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000116 0.019787 -0.000003 0.000005 0.000002 -0.000001 0Fe 2s -0.000262 0.015682 -0.000007 0.000002 0.000004 -0.000003 0Fe 3s -0.002068 0.308113 -0.000056 0.000082 0.000029 -0.000018 0Fe 4s 0.003778 -0.276352 0.000112 -0.000065 -0.000044 0.000036 0Fe 5s -0.005546 -0.650543 -0.000582 0.000180 -0.000096 -0.000213 0Fe 6s 0.000482 0.059630 0.000057 -0.000025 0.000004 0.000001 0Fe 1pz -0.000055 0.060457 0.000005 0.000003 0.000005 -0.000004 0Fe 1px -0.000002 -0.001262 0.000021 -0.000719 0.000016 -0.000184 0Fe 1py 0.000005 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0.000309 0.000017 -0.000003 0Fe 1f+1 0.000044 -0.021909 -0.000277 0.003317 0.000063 -0.000120 0Fe 1f-1 -0.000061 0.012418 0.002719 -0.000330 -0.000137 -0.000117 0Fe 1f+2 0.000003 0.000262 -0.017164 -0.000128 -0.001286 0.000006 0Fe 1f-2 -0.000017 -0.000364 -0.000067 -0.017058 0.000010 -0.001289 0Fe 1f+3 0.000907 0.000040 -0.000446 -0.000269 -0.000027 -0.000009 0Fe 1f-3 0.000369 -0.002757 0.000216 -0.000433 0.000028 -0.000034 1N 1s 0.000025 0.002362 -0.000003 0.000000 -0.000000 -0.000001 1N 2s 0.000036 0.008080 -0.000006 0.000002 0.000002 -0.000004 1N 3s 0.000524 0.700344 0.000010 0.000372 -0.000041 0.000057 1N 4s -0.002941 -3.987650 0.000056 -0.001886 0.000108 -0.000169 1N 5s -0.005180 -0.493193 0.000386 -0.000373 0.000182 0.000067 1N 1pz 0.000081 -0.465330 -0.000007 -0.000139 0.000024 -0.000011 1N 1px -0.000081 0.010130 0.000015 0.000740 0.000050 0.000011 1N 1py 0.000096 -0.005458 0.000711 0.000014 0.000023 -0.000068 1N 2pz 0.002533 4.119983 -0.000094 0.001733 -0.000129 0.000108 1N 2px 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5Cl 3pz -0.000619 0.005835 -0.004291 0.007580 0.003944 -0.006878 5Cl 3px -0.000069 -0.005211 -0.004310 0.014781 0.003860 -0.008646 5Cl 3py -0.000508 0.003002 0.009575 -0.004537 -0.004152 0.003940 5Cl 4pz 0.001277 -0.009359 0.007604 -0.013430 -0.008330 0.014535 5Cl 4px 0.000303 0.007915 0.007460 -0.027436 -0.009313 0.018717 5Cl 4py 0.000822 -0.004540 -0.018385 0.007914 0.007876 -0.009467 5Cl 5pz -0.002058 -0.010521 0.004216 -0.007605 -0.001487 0.002459 5Cl 5px -0.001609 -0.019022 0.024821 -0.015255 -0.002704 0.010058 5Cl 5py 0.000056 0.010894 0.013707 0.024799 0.006944 -0.002857 5Cl 1dz2 0.000014 -0.006312 -0.000865 0.001477 0.000009 -0.000027 5Cl 1dxz -0.000454 -0.002700 0.002964 -0.005134 0.000397 0.001514 5Cl 1dyz 0.000184 0.001575 -0.001625 0.003018 0.001991 0.000361 5Cl 1dx2y2 -0.000166 -0.000457 0.001704 -0.001979 0.001262 0.001703 5Cl 1dxy 0.000126 0.000767 -0.001942 0.004007 0.001719 -0.000771 5Cl 2dz2 -0.000201 0.016302 0.004378 -0.007600 -0.000878 0.001571 5Cl 2dxz 0.000896 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-0.000267 1N 1dxy -0.007268 0.008919 -0.011557 0.004639 0.000151 0.000480 1N 2dz2 0.005453 -0.004309 -0.032395 0.021656 -0.159865 -1.868306 1N 2dxz 0.037443 -0.018405 -0.431424 0.890135 0.006825 0.072693 1N 2dyz 0.019241 0.037502 0.890207 0.431905 -0.003448 -0.038169 1N 2dx2y2 0.004999 0.011611 -0.008112 -0.028485 -0.000075 -0.000700 1N 2dxy 0.011595 -0.007116 -0.021477 -0.006375 0.000105 0.000896 1N 1f0 0.016192 -0.022925 0.043749 -0.031595 -0.327867 1.025403 1N 1f+1 0.408358 -0.204153 0.388357 -0.802534 0.017242 -0.054892 1N 1f-1 0.205259 0.408507 -0.802756 -0.390130 -0.009282 0.029483 1N 1f+2 -0.016816 0.002809 -0.000231 0.035075 -0.000212 0.000632 1N 1f-2 0.003649 -0.019747 0.036431 -0.002599 0.000336 -0.001014 1N 1f+3 -0.000181 -0.000073 0.000192 0.000567 0.000047 0.000030 1N 1f-3 0.000212 -0.000312 0.000395 -0.000367 -0.000242 -0.000084 2O 1s -0.000037 0.000026 -0.000007 0.000020 0.022778 0.014079 2O 2s -0.000137 0.000092 -0.000046 0.000102 0.074349 0.079271 2O 3s 0.002457 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0.000096 2O 1dxy 0.006006 0.023373 0.013551 -0.001527 0.000509 -0.000208 2O 2dz2 0.009182 -0.014133 -0.049914 0.037951 1.588803 1.995154 2O 2dxz 0.380882 -0.190856 -0.603333 1.245397 -0.060830 -0.078984 2O 2dyz 0.190917 0.380889 1.245679 0.604821 0.032184 0.041051 2O 2dx2y2 -0.014057 -0.004797 0.000072 -0.034640 0.000488 0.000690 2O 2dxy -0.004288 -0.007972 -0.035747 0.002370 -0.000723 -0.000942 2O 1f0 -0.012207 0.016743 -0.058592 0.043641 0.668781 1.026190 2O 1f+1 -0.291288 0.145663 -0.506358 1.046309 -0.035914 -0.057807 2O 1f-1 -0.146383 -0.291401 1.046677 0.508709 0.019093 0.029888 2O 1f+2 0.012451 -0.000696 -0.000846 -0.046354 0.000458 0.000767 2O 1f-2 -0.001127 0.013789 -0.047038 0.002219 -0.000655 -0.001093 2O 1f+3 -0.000200 0.000254 -0.000334 -0.000632 -0.000036 0.000048 2O 1f-3 0.000073 0.000572 -0.000621 0.000387 -0.000001 0.000035 3Cl 1s 0.000059 0.000117 -0.000070 -0.000035 -0.000010 0.000041 3Cl 2s -0.000147 -0.000278 0.000071 0.000034 -0.000072 -0.000655 3Cl 3s -0.000531 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0.002580 -0.007501 5Cl 1dz2 -0.000641 0.000997 0.002221 -0.001495 -0.004015 -0.015559 5Cl 1dxz 0.001865 -0.007042 0.005662 -0.002295 -0.004062 -0.006685 5Cl 1dyz -0.005528 0.001180 -0.001659 0.003743 0.002362 0.003884 5Cl 1dx2y2 0.003091 -0.000737 -0.002184 -0.000652 -0.001381 0.002093 5Cl 1dxy -0.001177 0.004077 0.001538 -0.002245 0.002411 -0.003642 5Cl 2dz2 0.001917 -0.002994 -0.010094 0.006803 0.010288 0.047589 5Cl 2dxz -0.010418 0.025747 -0.017129 0.008199 0.008468 0.015240 5Cl 2dyz 0.016448 -0.008146 0.006353 -0.010085 -0.004923 -0.008858 5Cl 2dx2y2 -0.009966 0.006724 0.005626 0.001603 0.001567 -0.011169 5Cl 2dxy 0.008412 -0.017758 -0.004042 0.005780 -0.002731 0.019507 5Cl 1f0 -0.002384 0.003646 -0.002341 0.001583 -0.000113 -0.005112 5Cl 1f+1 -0.001818 0.003547 0.007457 -0.004021 -0.001057 -0.011929 5Cl 1f-1 0.001878 -0.001526 -0.003252 0.003921 0.000613 0.006913 5Cl 1f+2 -0.000900 -0.002046 0.002776 0.000882 -0.000189 0.002660 5Cl 1f-2 -0.002068 0.001206 -0.001895 0.002857 0.000327 -0.004663 5Cl 1f+3 0.001134 0.000681 0.001792 0.002702 -0.000015 0.000012 5Cl 1f-3 0.003016 -0.004604 -0.003641 0.002418 -0.001850 0.002802 204 205 206 207 208 209 10.53706 10.53747 10.54911 10.55954 10.56001 10.56099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000000 0.000002 -0.000004 0.000357 -0.000128 -0.001220 0Fe 2s 0.000002 0.000017 -0.000010 0.001281 -0.000459 -0.004337 0Fe 3s 0.000006 0.000060 -0.000074 0.007122 -0.002558 -0.024260 0Fe 4s 0.000009 -0.000213 0.000212 -0.020693 0.007468 0.070564 0Fe 5s -0.001285 0.000965 -0.003503 0.206552 -0.076012 -0.719190 0Fe 6s -0.000254 -0.000106 -0.000350 0.016812 -0.006149 -0.059179 0Fe 1pz 0.000000 0.000016 0.000007 0.000010 0.000012 -0.000016 0Fe 1px -0.000025 0.000388 0.000009 0.000001 0.000596 -0.000065 0Fe 1py 0.000383 0.000027 0.000001 0.000586 0.000026 0.000169 0Fe 2pz 0.000008 -0.000078 -0.000030 -0.000039 -0.000058 0.000070 0Fe 2px 0.000145 -0.002214 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-0.000152 -0.001108 2O 1f+2 0.001433 -0.000091 0.000009 -0.000118 0.000200 -0.000047 2O 1f-2 -0.000317 0.001604 -0.000044 0.000196 -0.000322 0.000078 2O 1f+3 0.000038 0.000025 0.000082 -0.000002 -0.000001 -0.000001 2O 1f-3 -0.000028 0.000044 -0.000002 0.000017 -0.000013 -0.000046 3Cl 1s 0.001259 0.000088 0.000001 0.000183 -0.000052 -0.000561 3Cl 2s -0.010024 -0.000700 -0.000008 -0.001436 0.000422 0.004497 3Cl 3s -0.003052 -0.000214 -0.000005 -0.000459 0.000120 0.001300 3Cl 4s -0.035733 -0.002503 0.000004 -0.005571 0.001803 0.018659 3Cl 5s 0.079878 0.005604 -0.000093 0.011956 -0.005076 -0.050507 3Cl 1pz 0.365287 0.006548 0.018629 -0.963256 0.028127 0.391587 3Cl 1px 0.051210 -0.853063 0.686770 0.025688 -0.405342 0.031856 3Cl 1py -0.170474 -0.010483 -0.004075 0.334322 -0.010217 -0.116291 3Cl 2pz -0.691674 -0.012391 -0.035327 1.828349 -0.053390 -0.743376 3Cl 2px -0.096992 1.615737 -1.302438 -0.048757 0.769360 -0.060467 3Cl 2py 0.323437 0.019892 0.007729 -0.634416 0.019374 0.220535 3Cl 3pz 0.598169 0.010675 0.030725 -1.594115 0.046569 0.648453 3Cl 3px 0.084001 -1.399342 1.133127 0.042506 -0.670425 0.052687 3Cl 3py -0.283389 -0.017447 -0.006727 0.552579 -0.016807 -0.191318 3Cl 4pz -0.319690 -0.005597 -0.016798 0.874672 -0.025610 -0.356175 3Cl 4px -0.045196 0.752810 -0.620414 -0.023307 0.365668 -0.028665 3Cl 4py 0.162180 0.010030 0.003680 -0.301806 0.008970 0.101942 3Cl 5pz 0.087885 -0.000109 0.006053 -0.343735 0.008355 0.127751 3Cl 5px 0.017590 -0.280087 0.223782 0.009216 -0.157761 0.013100 3Cl 5py -0.073364 -0.004598 -0.001185 0.110872 -0.000673 -0.012918 3Cl 1dz2 0.002444 0.000057 -0.000025 -0.003824 -0.000752 -0.006804 3Cl 1dxz 0.000120 -0.002858 0.000022 0.000117 -0.000663 0.000359 3Cl 1dyz 0.002735 0.000101 0.000241 -0.005176 -0.000006 0.000044 3Cl 1dx2y2 0.000290 0.000046 0.000044 -0.001313 0.000166 0.001498 3Cl 1dxy 0.000211 -0.004025 0.010131 0.000134 -0.000292 -0.000046 3Cl 2dz2 -0.001440 0.000152 0.000082 0.007138 0.002075 0.019264 3Cl 2dxz -0.000334 0.006289 0.000016 -0.000235 0.000050 -0.000764 3Cl 2dyz -0.006986 -0.000274 -0.000484 0.010226 0.000230 0.001803 3Cl 2dx2y2 0.002924 0.000126 -0.000059 0.000919 -0.000181 -0.001911 3Cl 2dxy -0.000518 0.009382 -0.020206 -0.000274 0.002005 -0.000092 3Cl 1f0 -0.002490 -0.000238 -0.000095 -0.001906 0.000049 0.001337 3Cl 1f+1 0.000130 -0.001287 -0.001611 0.000007 -0.001311 0.000101 3Cl 1f-1 0.001821 0.000202 -0.000020 0.007207 -0.000282 -0.004024 3Cl 1f+2 -0.003018 -0.000253 -0.000026 -0.003436 -0.000122 0.000770 3Cl 1f-2 -0.000308 0.002396 -0.000146 -0.000191 0.002330 -0.000073 3Cl 1f+3 -0.000316 0.003307 0.003105 -0.000149 0.007982 -0.000873 3Cl 1f-3 0.003496 0.000268 -0.000001 -0.001778 -0.000133 -0.001312 4Cl 1s -0.000552 -0.001138 0.000012 0.000150 -0.000080 -0.000567 4Cl 2s 0.004398 0.009062 -0.000099 -0.001218 0.000611 0.004532 4Cl 3s 0.001332 0.002762 -0.000024 -0.000337 0.000218 0.001325 4Cl 4s 0.015824 0.032182 -0.000503 -0.005159 0.002234 0.018758 4Cl 5s -0.035434 -0.071697 0.001450 0.015401 -0.003295 -0.049853 4Cl 1pz -0.145441 -0.331010 0.006982 0.217180 0.780382 0.653641 4Cl 1px 0.327162 -0.324985 -0.327137 0.235711 0.147718 0.232239 4Cl 1py -0.718801 0.260345 0.582252 -0.244461 0.299500 0.015653 4Cl 2pz 0.275385 0.626786 -0.013233 -0.412217 -1.481280 -1.240827 4Cl 2px -0.619449 0.615999 0.620432 -0.447412 -0.280309 -0.440645 4Cl 2py 1.361529 -0.492870 -1.104245 0.463966 -0.568425 -0.029595 4Cl 3pz -0.238129 -0.542084 0.011480 0.359355 1.291618 1.082278 4Cl 3px 0.535302 -0.536205 -0.539905 0.390105 0.244243 0.383346 4Cl 3py -1.179878 0.425469 0.960825 -0.404131 0.495319 0.025371 4Cl 4pz 0.127215 0.289717 -0.006162 -0.197061 -0.708817 -0.594248 4Cl 4px -0.284446 0.296439 0.295914 -0.213680 -0.133936 -0.207426 4Cl 4py 0.636984 -0.224764 -0.526415 0.219777 -0.270551 -0.012921 4Cl 5pz -0.033770 -0.079899 0.002024 0.082521 0.280212 0.222338 4Cl 5px 0.100363 -0.120623 -0.106651 0.096485 0.046309 0.059868 4Cl 5py -0.239566 0.078195 0.190511 -0.093022 0.110964 -0.012262 4Cl 1dz2 -0.001050 -0.002261 0.000056 0.004125 0.004297 -0.005082 4Cl 1dxz 0.002282 0.001587 0.000139 -0.001443 -0.004159 -0.001181 4Cl 1dyz -0.001717 0.002226 -0.000005 -0.001330 -0.001798 -0.001124 4Cl 1dx2y2 -0.003260 0.001908 0.008722 0.000005 -0.000471 -0.000855 4Cl 1dxy 0.002143 -0.000885 -0.005153 0.000195 -0.000747 -0.001486 4Cl 2dz2 0.000634 0.001392 -0.000081 -0.010217 -0.008951 0.015560 4Cl 2dxz -0.005345 -0.004255 -0.000358 0.004074 0.008190 0.000963 4Cl 2dyz 0.003507 -0.005445 0.000127 0.002055 0.004261 0.001279 4Cl 2dx2y2 0.008250 -0.002637 -0.017366 0.000866 -0.000382 0.001235 4Cl 2dxy -0.003549 0.004796 0.010204 -0.001160 0.000616 0.001412 4Cl 1f0 0.001165 0.002246 0.000063 0.000242 0.001340 0.001737 4Cl 1f+1 0.001282 0.001214 0.000940 0.001621 0.004579 0.005268 4Cl 1f-1 -0.000455 0.001247 -0.001450 -0.000347 0.003349 0.002648 4Cl 1f+2 0.001153 -0.002386 -0.000152 0.001107 -0.002505 -0.000551 4Cl 1f-2 -0.002234 -0.001787 0.000046 -0.001953 -0.001718 -0.001693 4Cl 1f+3 0.002903 -0.001463 0.003015 0.006796 -0.003820 0.002357 4Cl 1f-3 -0.001654 -0.003143 0.000063 0.001119 0.001840 -0.000649 5Cl 1s -0.000704 0.001053 -0.000022 0.000150 -0.000047 -0.000567 5Cl 2s 0.005614 -0.008372 0.000187 -0.001213 0.000402 0.004530 5Cl 3s 0.001698 -0.002563 0.000042 -0.000343 0.000086 0.001323 5Cl 4s 0.020210 -0.029543 0.000946 -0.005007 0.001805 0.018907 5Cl 5s -0.045219 0.065658 -0.002487 0.014919 -0.007280 -0.049831 5Cl 1pz -0.195524 0.291463 -0.016436 0.216009 -0.617028 0.792780 5Cl 1px -0.272407 -0.383594 -0.332992 -0.249239 0.115274 -0.288998 5Cl 1py -0.668323 -0.355096 -0.583492 -0.240191 -0.299170 0.086642 5Cl 2pz 0.370206 -0.551871 0.031165 -0.409991 1.171203 -1.504955 5Cl 2px 0.515696 0.726983 0.631542 0.473100 -0.218786 0.548400 5Cl 2py 1.265951 0.672348 1.106594 0.455859 0.567827 -0.164349 5Cl 3pz -0.320061 0.477125 -0.027092 0.357401 -1.021188 1.312628 5Cl 3px -0.445139 -0.632159 -0.549580 -0.412544 0.190868 -0.477399 5Cl 3py -1.097257 -0.580996 -0.962847 -0.397045 -0.494897 0.142870 5Cl 4pz 0.170770 -0.254546 0.014732 -0.195996 0.560297 -0.720726 5Cl 4px 0.234979 0.347473 0.301165 0.226075 -0.105432 0.259286 5Cl 4py 0.592993 0.308706 0.527486 0.215858 0.270512 -0.077242 5Cl 5pz -0.045701 0.068761 -0.004929 0.081849 -0.224102 0.273652 5Cl 5px -0.081255 -0.137295 -0.108130 -0.101273 0.039714 -0.078870 5Cl 5py -0.223898 -0.109977 -0.191191 -0.091395 -0.114407 0.013934 5Cl 1dz2 -0.001463 0.002137 -0.000159 0.004293 -0.005440 -0.003972 5Cl 1dxz -0.002430 0.001051 -0.000191 0.001236 -0.003424 0.002334 5Cl 1dyz -0.001461 -0.002487 -0.000212 -0.001363 0.001473 -0.001390 5Cl 1dx2y2 -0.002799 -0.002345 -0.008772 -0.000073 0.000427 -0.000967 5Cl 1dxy -0.001884 -0.001077 -0.005106 -0.000158 -0.000461 0.001679 5Cl 2dz2 0.001134 -0.001460 0.000356 -0.010655 0.012364 0.013220 5Cl 2dxz 0.005987 -0.003324 0.000316 -0.003497 0.006957 -0.003705 5Cl 2dyz 0.002857 0.006150 0.000344 0.002212 -0.003857 0.002107 5Cl 2dx2y2 0.007418 0.003786 0.017472 0.001021 0.000405 0.001088 5Cl 2dxy 0.002649 0.005055 0.010167 0.001155 0.000379 -0.001522 5Cl 1f0 0.001299 -0.001946 0.000031 0.000086 -0.000591 0.001360 5Cl 1f+1 -0.001547 0.001382 0.000891 -0.001592 0.003559 -0.006356 5Cl 1f-1 -0.000032 -0.001391 0.001524 -0.000157 -0.002769 0.003413 5Cl 1f+2 0.001020 0.002526 -0.000096 0.001547 0.002317 -0.000531 5Cl 1f-2 0.002556 -0.001561 -0.000058 0.001890 -0.000978 0.001777 5Cl 1f+3 -0.002638 -0.001730 0.002999 -0.006658 -0.004269 -0.001538 5Cl 1f-3 -0.001884 0.002844 -0.000110 0.001331 -0.001965 -0.000105 210 211 212 213 214 215 10.61526 10.70878 10.70892 24.49008 24.49026 24.59981 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.001781 0.000010 0.000003 0.000003 -0.000007 0.003352 0Fe 2s 0.011012 0.000059 0.000015 0.000011 -0.000025 0.013750 0Fe 3s 0.043318 0.000235 0.000070 0.000067 -0.000141 0.070075 0Fe 4s -0.127910 -0.000629 -0.000167 -0.000153 0.000346 -0.189567 0Fe 5s 0.073574 -0.002227 0.000796 -0.000236 -0.000698 0.021384 0Fe 6s -0.041059 -0.000256 -0.000195 0.000456 -0.000500 0.353334 0Fe 1pz 0.006125 0.000139 -0.000052 0.000016 0.000061 -0.000281 0Fe 1px -0.000136 0.002525 -0.004009 0.001853 0.001685 0.000002 0Fe 1py 0.000108 -0.004011 -0.002516 0.001697 -0.001853 -0.000001 0Fe 2pz -0.025868 -0.000472 0.000166 -0.000092 -0.000360 0.002506 0Fe 2px 0.000569 -0.007941 0.012588 -0.010783 -0.009802 -0.000034 0Fe 2py -0.000435 0.012590 0.007882 -0.009872 0.010781 0.000018 0Fe 3pz 0.018592 -0.001184 0.000512 0.000568 0.002268 -0.033685 0Fe 3px -0.000330 -0.028545 0.045617 0.067104 0.061075 0.000637 0Fe 3py 0.000034 0.045736 0.028883 0.061411 -0.067146 -0.000413 0Fe 1dz2 0.002915 0.000089 -0.000061 -0.000005 0.000043 -0.002742 0Fe 1dxz -0.000108 0.001525 -0.002196 0.000454 0.000409 0.000099 0Fe 1dyz 0.000073 -0.002225 -0.001259 0.000411 -0.000448 -0.000063 0Fe 1dx2y2 -0.000011 0.005622 0.003642 0.000328 -0.000363 0.000018 0Fe 1dxy 0.000030 -0.003508 0.005619 0.000351 0.000331 -0.000005 0Fe 2dz2 0.012669 -0.001111 0.000750 0.000184 0.000304 0.021784 0Fe 2dxz -0.000425 -0.019411 0.028760 0.006832 0.006773 -0.000804 0Fe 2dyz 0.000104 0.028933 0.016876 0.005901 -0.007051 0.000478 0Fe 2dx2y2 0.000281 -0.047481 -0.031060 -0.013995 0.014832 -0.000019 0Fe 2dxy -0.000183 0.029413 -0.047512 -0.014907 -0.013465 0.000004 0Fe 3dz2 -0.163185 0.004580 -0.003538 -0.001578 -0.004014 -0.175503 0Fe 3dxz 0.005777 0.092374 -0.137062 -0.076912 -0.075323 0.006501 0Fe 3dyz -0.002613 -0.137770 -0.080461 -0.066866 0.078900 -0.003671 0Fe 3dx2y2 -0.001556 0.212977 0.139541 0.126723 -0.133985 -0.000343 0Fe 3dxy 0.000676 -0.131796 0.213128 0.134992 0.121646 0.000089 0Fe 4pz 0.292447 0.016716 -0.006026 -0.005203 -0.020833 0.813906 0Fe 4px -0.006807 0.291247 -0.464311 -0.617127 -0.562336 -0.016596 0Fe 4py 0.006321 -0.465487 -0.293175 -0.564404 0.617811 0.010369 0Fe 4dz2 -0.040760 -0.002163 0.000788 -0.002343 -0.006918 -0.169361 0Fe 4dxz 0.001883 -0.019663 0.034659 -0.125478 -0.120150 0.006304 0Fe 4dyz -0.002035 0.034439 0.023780 -0.110918 0.127758 -0.003779 0Fe 4dx2y2 -0.001000 0.070115 0.043804 0.142750 -0.149405 -0.000803 0Fe 4dxy 0.000186 -0.045528 0.069941 0.151240 0.134853 0.000320 0Fe 1f0 -0.010321 -0.000589 0.000294 0.000021 0.000112 -0.008847 0Fe 1f+1 0.000567 -0.004698 0.009577 0.001629 0.000752 0.000468 0Fe 1f-1 -0.000404 0.009476 0.007279 0.001977 -0.001362 -0.000281 0Fe 1f+2 0.000393 0.027833 0.017260 0.010768 -0.011770 0.000276 0Fe 1f-2 -0.000991 -0.018186 0.027809 0.011745 0.010949 -0.000534 0Fe 1f+3 0.000237 0.000456 0.000773 0.000405 -0.000153 0.000124 0Fe 1f-3 0.041402 -0.000634 0.000511 0.000157 0.000432 0.020986 1N 1s 0.001592 0.000027 0.000013 0.000019 -0.000072 -0.007379 1N 2s 0.002021 0.000026 0.000009 -0.000018 0.000063 0.006709 1N 3s -0.057094 -0.000404 -0.000039 0.000045 0.000148 0.004951 1N 4s 0.185606 0.000374 -0.000122 -0.000228 -0.000522 -0.029491 1N 5s 0.162598 0.003033 0.000940 -0.000281 0.000215 0.160828 1N 1pz -0.009706 -0.000267 0.000019 -0.000201 -0.000483 0.004190 1N 1px 0.000206 -0.003364 0.005375 -0.016593 -0.015133 -0.000084 1N 1py -0.000169 0.005302 0.003347 -0.015194 0.016642 0.000086 1N 2pz 0.061111 0.002579 0.000237 0.000963 0.001031 0.029467 1N 2px -0.001314 0.027610 -0.044129 0.045685 0.041693 -0.000642 1N 2py 0.001098 -0.043879 -0.027695 0.041876 -0.045883 0.000221 1N 3pz 0.016375 -0.001282 0.000924 0.000552 -0.001162 0.746428 1N 3px 0.000146 -0.106491 0.169520 -0.027835 -0.025394 -0.016087 1N 3py -0.001661 0.169647 0.106764 -0.025465 0.027933 0.008596 1N 1dz2 -0.005292 0.000511 -0.000373 -0.000190 -0.000623 0.000187 1N 1dxz 0.000161 0.009735 -0.014456 -0.011117 -0.010504 -0.000026 1N 1dyz 0.000019 -0.014600 -0.008543 -0.009933 0.011282 0.000030 1N 1dx2y2 -0.000179 0.022208 0.014536 0.009289 -0.009600 -0.000012 1N 1dxy 0.000059 -0.013754 0.022214 0.009780 0.008601 0.000004 1N 2dz2 0.050923 -0.001522 0.000677 0.000476 0.002161 0.013531 1N 2dxz -0.001801 -0.025469 0.038439 0.037761 0.035403 -0.000418 1N 2dyz 0.000659 0.038751 0.023060 0.033909 -0.038219 0.000154 1N 2dx2y2 0.000408 -0.048559 -0.032023 -0.026043 0.026613 0.000047 1N 2dxy -0.000145 0.029885 -0.048642 -0.027225 -0.023663 -0.000016 1N 1f0 0.002571 0.000853 -0.000374 -0.000104 -0.000374 0.000993 1N 1f+1 -0.000125 0.007258 -0.012839 -0.005098 -0.004215 -0.000050 1N 1f-1 0.000146 -0.012706 -0.008806 -0.004912 0.004906 0.000021 1N 1f+2 0.000116 -0.015966 -0.009536 -0.005865 0.006703 0.000054 1N 1f-2 -0.000047 0.010751 -0.015898 -0.006571 -0.006392 -0.000081 1N 1f+3 0.000004 -0.000253 -0.000479 -0.000250 0.000083 0.000019 1N 1f-3 -0.000156 0.000485 -0.000277 -0.000090 -0.000248 0.003089 2O 1s -0.000326 -0.000004 0.000007 -0.000006 -0.000002 -0.003771 2O 2s -0.000509 -0.000001 0.000014 0.000002 0.000000 0.001101 2O 3s 0.008772 -0.000056 -0.000320 -0.000017 0.000031 0.030750 2O 4s -0.042491 0.000057 0.001341 0.000231 -0.000093 -0.134925 2O 5s -0.032387 0.002272 -0.002016 0.001091 -0.000400 0.693055 2O 1pz 0.001922 0.000065 -0.000084 -0.000031 -0.000040 -0.005584 2O 1px -0.000049 0.003585 -0.005757 -0.001753 -0.001579 0.000110 2O 1py 0.000061 -0.005740 -0.003646 -0.001602 0.001733 -0.000069 2O 2pz -0.026826 -0.000311 0.000997 0.000484 0.000290 0.018482 2O 2px 0.000649 -0.020837 0.033355 0.013081 0.011852 -0.000338 2O 2py -0.000568 0.033331 0.021120 0.011971 -0.013014 0.000211 2O 3pz -0.012166 0.002048 -0.001395 0.000327 -0.000145 0.167685 2O 3px 0.000169 0.038791 -0.061817 -0.000359 -0.000247 -0.004017 2O 3py 0.000393 -0.061824 -0.038953 -0.000276 0.000229 0.001986 2O 1dz2 0.000910 -0.000231 0.000137 -0.000016 -0.000023 -0.000360 2O 1dxz -0.000034 -0.003207 0.004839 -0.000598 -0.000519 0.000030 2O 1dyz -0.000019 0.004878 0.002903 -0.000566 0.000590 -0.000005 2O 1dx2y2 0.000028 -0.004333 -0.002908 -0.000427 0.000494 -0.000005 2O 1dxy -0.000013 0.002623 -0.004352 -0.000482 -0.000474 0.000002 2O 2dz2 -0.005063 -0.000137 0.000401 0.000294 0.000435 0.004104 2O 2dxz 0.000216 -0.005126 0.008706 0.008840 0.007944 -0.000181 2O 2dyz -0.000173 0.008644 0.005804 0.008158 -0.008797 0.000066 2O 2dx2y2 -0.000055 0.008007 0.004813 0.001517 -0.002055 0.000009 2O 2dxy 0.000027 -0.005350 0.007952 0.001894 0.002129 -0.000004 2O 1f0 0.002410 -0.000584 0.000426 0.000062 0.000147 0.000059 2O 1f+1 -0.000124 -0.006585 0.010684 0.001971 0.001717 0.000004 2O 1f-1 -0.000015 0.010659 0.006842 0.001843 -0.001930 0.000001 2O 1f+2 -0.000014 0.001952 0.000701 0.000869 -0.001089 -0.000002 2O 1f-2 0.000006 -0.001725 0.001854 0.001031 0.001088 0.000005 2O 1f+3 -0.000001 0.000030 0.000052 0.000040 -0.000015 -0.000001 2O 1f-3 -0.000027 -0.000067 0.000037 0.000016 0.000044 -0.000111 3Cl 1s -0.000928 0.001008 0.000644 -0.366149 0.399643 0.385992 3Cl 2s 0.008892 -0.011449 -0.007291 1.396940 -1.524724 -1.470315 3Cl 3s 0.000571 0.001589 0.000993 1.758480 -1.919336 -1.854785 3Cl 4s 0.061869 -0.130730 -0.082920 -1.063403 1.160588 1.119482 3Cl 5s -0.130926 0.350985 0.222490 0.943488 -1.029404 -0.914846 3Cl 1pz -0.205609 0.282486 0.177405 0.004714 -0.005394 0.001547 3Cl 1px 0.003323 0.014221 -0.031442 -0.006035 -0.005361 -0.000040 3Cl 1py -0.649545 0.752978 0.477065 0.006469 -0.006996 -0.008035 3Cl 2pz 0.392759 -0.544495 -0.341971 -0.014382 0.016445 -0.004699 3Cl 2px -0.006351 -0.027086 0.060091 0.018111 0.016084 0.000122 3Cl 2py 1.239462 -1.451851 -0.919855 -0.020035 0.021670 0.024107 3Cl 3pz -0.349556 0.497958 0.312843 0.027536 -0.031448 0.010000 3Cl 3px 0.005663 0.023006 -0.052160 -0.033896 -0.030089 -0.000247 3Cl 3py -1.096393 1.331242 0.843429 0.039147 -0.042340 -0.042596 3Cl 4pz 0.200623 -0.300845 -0.189280 -0.029283 0.033741 -0.025022 3Cl 4px -0.003273 -0.008618 0.023104 0.043673 0.038969 0.000508 3Cl 4py 0.607487 -0.822058 -0.520741 -0.033456 0.035966 0.024398 3Cl 5pz -0.056452 0.000543 0.000579 -0.096655 0.104803 0.094627 3Cl 5px 0.000960 -0.006654 0.011062 -0.016101 -0.017483 -0.001518 3Cl 5py -0.110579 0.104310 0.065924 -0.299921 0.327327 0.243636 3Cl 1dz2 -0.014872 0.002314 0.001322 0.010973 -0.012296 -0.019821 3Cl 1dxz 0.000288 0.002911 -0.003907 -0.004320 -0.004462 0.000145 3Cl 1dyz 0.004448 -0.022143 -0.013567 -0.026669 0.029600 0.015504 3Cl 1dx2y2 -0.011941 0.021724 0.013974 0.034859 -0.037720 -0.028346 3Cl 1dxy -0.000071 -0.008124 0.013644 0.011636 0.009822 -0.000213 3Cl 2dz2 0.037908 -0.022885 -0.014206 -0.038145 0.042320 0.059096 3Cl 2dxz -0.000576 -0.006370 0.008031 0.009700 0.010404 -0.000377 3Cl 2dyz -0.018705 0.084103 0.052239 0.087123 -0.096487 -0.045557 3Cl 2dx2y2 0.038872 -0.093432 -0.059602 -0.113759 0.123297 0.087239 3Cl 2dxy 0.000313 0.016638 -0.029225 -0.033749 -0.028228 0.000624 3Cl 1f0 -0.007767 0.011582 0.006928 0.008326 -0.009482 -0.008241 3Cl 1f+1 0.000159 0.003470 -0.005450 -0.003815 -0.003651 0.000161 3Cl 1f-1 -0.006562 0.003897 0.002192 0.001859 -0.002113 -0.009462 3Cl 1f+2 -0.006675 0.017771 0.011256 0.015435 -0.017018 -0.007258 3Cl 1f-2 0.000139 0.004943 -0.007064 -0.001491 -0.001860 0.000058 3Cl 1f+3 -0.000185 -0.002532 0.004669 0.008160 0.006886 -0.000125 3Cl 1f-3 0.003052 -0.021570 -0.013932 -0.015140 0.016311 0.010684 4Cl 1s -0.000915 0.000037 -0.001197 0.530170 0.116889 0.384730 4Cl 2s 0.008776 -0.000436 0.013609 -2.022722 -0.445958 -1.465513 4Cl 3s 0.000557 0.000082 -0.001895 -2.546205 -0.561368 -1.848724 4Cl 4s 0.060840 -0.005388 0.155090 1.539559 0.339291 1.115820 4Cl 5s -0.128152 0.014676 -0.415768 -1.365216 -0.300505 -0.911739 4Cl 1pz -0.204893 0.013729 -0.336039 -0.006944 -0.001709 0.001564 4Cl 1px 0.558721 -0.009695 0.779313 0.008996 -0.002195 0.006940 4Cl 1py 0.316965 -0.045495 0.440393 0.003025 0.007813 0.004035 4Cl 2pz 0.391378 -0.026447 0.647719 0.021185 0.005203 -0.004746 4Cl 2px -1.066124 0.019018 -1.502591 -0.027780 0.006418 -0.020823 4Cl 2py -0.604790 0.087180 -0.849128 -0.009523 -0.023542 -0.012110 4Cl 3pz -0.348258 0.024098 -0.592316 -0.040552 -0.009932 0.010072 4Cl 3px 0.942926 -0.019218 1.377534 0.054059 -0.011571 0.036796 4Cl 3py 0.534776 -0.076967 0.778533 0.018987 0.044305 0.021427 4Cl 4pz 0.199774 -0.014303 0.357783 0.043255 0.010794 -0.025064 4Cl 4px -0.522067 0.017362 -0.849885 -0.048181 0.019760 -0.020950 4Cl 4py -0.295796 0.038359 -0.480746 -0.012261 -0.054491 -0.012645 4Cl 5pz -0.057346 -0.000193 -0.001629 0.139574 0.030335 0.094209 4Cl 5px 0.095216 -0.010207 0.107240 -0.374963 -0.094699 -0.211405 4Cl 5py 0.053756 0.008781 0.062544 -0.218315 -0.027142 -0.119150 4Cl 1dz2 -0.014879 0.000131 -0.002725 -0.016106 -0.003753 -0.019816 4Cl 1dxz -0.003578 0.003580 -0.022636 -0.033253 -0.010779 -0.013333 4Cl 1dyz -0.002368 -0.003519 -0.012807 -0.020173 0.000861 -0.007774 4Cl 1dx2y2 0.006002 0.013327 0.014019 0.028769 -0.007226 0.014455 4Cl 1dxy 0.010220 -0.008659 0.021933 0.041385 0.016814 0.024268 4Cl 2dz2 0.037802 -0.001007 0.027071 0.055618 0.012666 0.059032 4Cl 2dxz 0.015316 -0.008980 0.086209 0.109067 0.032095 0.039151 4Cl 2dyz 0.009391 0.006546 0.048656 0.064763 0.002238 0.022803 4Cl 2dx2y2 -0.019575 -0.027182 -0.058655 -0.092871 0.018727 -0.044510 4Cl 2dxy -0.032774 0.020103 -0.094310 -0.135688 -0.052179 -0.074640 4Cl 1f0 -0.007646 0.000817 -0.013461 -0.012270 -0.002972 -0.008220 4Cl 1f+1 0.005705 0.002905 0.003980 0.002877 -0.002014 0.008265 4Cl 1f-1 0.003108 -0.005776 0.002004 0.000448 0.004810 0.004548 4Cl 1f+2 0.003162 -0.007799 0.010643 0.011187 0.004592 0.003592 4Cl 1f-2 0.005638 0.003675 0.018087 0.019408 0.003186 0.006234 4Cl 1f+3 0.000263 0.005319 0.000904 0.002981 -0.010288 0.000250 4Cl 1f-3 0.002812 -0.000788 0.025594 0.021744 0.004761 0.010637 5Cl 1s -0.000920 -0.001068 0.000554 -0.162860 -0.517974 0.384636 5Cl 2s 0.008803 0.012120 -0.006302 0.621349 1.976186 -1.465149 5Cl 3s 0.000582 -0.001667 0.000879 0.782151 2.487637 -1.848274 5Cl 4s 0.060676 0.137768 -0.071891 -0.472856 -1.504179 1.115676 5Cl 5s -0.127620 -0.369149 0.192782 0.419159 1.333862 -0.911968 5Cl 1pz -0.228735 -0.328608 0.172151 0.002255 0.007161 0.001248 5Cl 1px -0.544063 -0.685302 0.337244 -0.001511 0.008842 -0.007004 5Cl 1py 0.319400 0.381043 -0.233465 -0.008070 -0.002349 0.004088 5Cl 2pz 0.436856 0.633385 -0.331820 -0.006883 -0.021862 -0.003796 5Cl 2px 1.038136 1.321189 -0.650539 0.004301 -0.027283 0.021020 5Cl 2py -0.609423 -0.734905 0.449649 0.024353 0.007484 -0.012268 5Cl 3pz -0.388407 -0.579225 0.303449 0.013182 0.041872 0.008385 5Cl 3px -0.918052 -1.210499 0.598046 -0.007435 0.053038 -0.037236 5Cl 3py 0.538810 0.675001 -0.409532 -0.045928 -0.015137 0.021721 5Cl 4pz 0.221897 0.350356 -0.183535 -0.013924 -0.044247 -0.023997 5Cl 4px 0.507833 0.744709 -0.374097 0.016126 -0.047803 0.022158 5Cl 4py -0.297893 -0.420629 0.244472 0.055509 0.007475 -0.012952 5Cl 5pz -0.061862 -0.005959 0.003068 -0.047791 -0.151851 0.103034 5Cl 5px -0.091333 -0.092079 0.055230 -0.125128 -0.358459 0.206858 5Cl 5py 0.054269 0.060837 -0.019543 0.046652 0.216286 -0.119920 5Cl 1dz2 -0.014613 -0.000971 0.000403 0.004148 0.013256 -0.018779 5Cl 1dxz 0.004836 0.019791 -0.012767 -0.013774 -0.034418 0.015334 5Cl 1dyz -0.002790 -0.013805 0.003118 0.001836 0.021949 -0.008881 5Cl 1dx2y2 0.005702 0.017473 0.006694 0.005411 -0.027607 0.013676 5Cl 1dxy -0.010108 -0.015619 0.017164 0.020308 0.039037 -0.024021 5Cl 2dz2 0.036634 0.018430 -0.009393 -0.014451 -0.046197 0.056004 5Cl 2dxz -0.018511 -0.078119 0.045943 0.042182 0.113263 -0.045186 5Cl 2dyz 0.010673 0.050151 -0.017671 -0.010790 -0.070137 0.026180 5Cl 2dx2y2 -0.018475 -0.061040 -0.001649 -0.012763 0.088658 -0.042217 5Cl 2dxy 0.032272 0.074839 -0.058229 -0.063489 -0.128297 0.073974 5Cl 1f0 -0.008131 -0.012217 0.006375 0.003818 0.012168 -0.009033 5Cl 1f+1 -0.004685 -0.003165 -0.002335 -0.002521 0.001052 -0.007104 5Cl 1f-1 0.002747 -0.001899 -0.005768 -0.004478 0.001282 0.004125 5Cl 1f+2 0.003416 0.006590 -0.011224 -0.004839 -0.010962 0.004066 5Cl 1f-2 -0.005914 -0.019012 0.005536 0.005554 0.020143 -0.007097 5Cl 1f+3 -0.000057 -0.002605 -0.005159 -0.010341 0.003113 0.000063 5Cl 1f-3 0.002442 0.021869 -0.011434 -0.006283 -0.020250 0.010296 216 217 31.63885 43.58278 0.00000 0.00000 -------- -------- 0Fe 1s -0.004802 -0.002340 0Fe 2s -0.012564 -0.007955 0Fe 3s -0.090242 -0.046750 0Fe 4s 0.121877 0.067106 0Fe 5s -0.591410 1.304765 0Fe 6s -0.087811 -0.107676 0Fe 1pz -0.010097 -0.006746 0Fe 1px 0.000208 0.000141 0Fe 1py -0.000120 -0.000079 0Fe 2pz 0.054904 0.037900 0Fe 2px -0.001135 -0.000795 0Fe 2py 0.000655 0.000442 0Fe 3pz -0.141172 -0.145591 0Fe 3px 0.002924 0.003105 0Fe 3py -0.001717 -0.001697 0Fe 1dz2 -0.022889 -0.007745 0Fe 1dxz 0.000831 0.000282 0Fe 1dyz -0.000459 -0.000157 0Fe 1dx2y2 -0.000017 -0.000005 0Fe 1dxy 0.000008 0.000015 0Fe 2dz2 0.084678 0.039502 0Fe 2dxz -0.003083 -0.001459 0Fe 2dyz 0.001696 0.000804 0Fe 2dx2y2 0.000068 0.000022 0Fe 2dxy -0.000028 -0.000062 0Fe 3dz2 0.014562 0.075595 0Fe 3dxz -0.000532 -0.002375 0Fe 3dyz 0.000339 0.001460 0Fe 3dx2y2 -0.000138 -0.000012 0Fe 3dxy -0.000018 0.000084 0Fe 4pz 0.376333 -0.683324 0Fe 4px -0.007663 0.013417 0Fe 4py 0.004801 -0.007897 0Fe 4dz2 -0.056882 0.100905 0Fe 4dxz 0.001691 -0.003293 0Fe 4dyz -0.001198 0.002033 0Fe 4dx2y2 -0.000160 0.000032 0Fe 4dxy -0.000025 0.000079 0Fe 1f0 -0.034868 -0.009922 0Fe 1f+1 0.001793 0.000447 0Fe 1f-1 -0.000996 -0.000276 0Fe 1f+2 -0.000027 0.000015 0Fe 1f-2 0.000037 -0.000023 0Fe 1f+3 -0.000001 0.000008 0Fe 1f-3 -0.000166 0.001297 1N 1s 1.392904 -0.031176 1N 2s -1.743612 0.053072 1N 3s 1.681846 0.225542 1N 4s -1.296312 -1.448682 1N 5s 0.671594 0.320254 1N 1pz -0.053640 0.027343 1N 1px 0.001268 -0.000580 1N 1py -0.000634 0.000323 1N 2pz -0.552451 1.455913 1N 2px 0.012218 -0.032764 1N 2py -0.006515 0.017194 1N 3pz 0.978213 -1.846832 1N 3px -0.021509 0.041055 1N 3py 0.011387 -0.021715 1N 1dz2 0.145900 -0.035681 1N 1dxz -0.005623 0.001442 1N 1dyz 0.002991 -0.000737 1N 1dx2y2 0.000035 -0.000011 1N 1dxy -0.000072 0.000027 1N 2dz2 -0.004332 -0.764043 1N 2dxz 0.000008 0.029508 1N 2dyz -0.000113 -0.015614 1N 2dx2y2 0.000030 -0.000240 1N 2dxy 0.000011 0.000320 1N 1f0 -0.073221 0.069659 1N 1f+1 0.003919 -0.003883 1N 1f-1 -0.002106 0.002022 1N 1f+2 -0.000038 0.000053 1N 1f-2 0.000064 -0.000082 1N 1f+3 0.000013 -0.000001 1N 1f-3 0.000350 0.000107 2O 1s -0.025837 -1.398014 2O 2s 0.014116 1.746301 2O 3s 0.259910 -2.115743 2O 4s -0.678264 3.818638 2O 5s 0.797716 -2.551641 2O 1pz 0.061688 -0.124981 2O 1px -0.001389 0.002823 2O 1py 0.000731 -0.001479 2O 2pz -0.426675 1.357167 2O 2px 0.009610 -0.030539 2O 2py -0.005061 0.016047 2O 3pz 0.193053 -0.545846 2O 3px -0.004571 0.012401 2O 3py 0.002336 -0.006483 2O 1dz2 0.002372 -0.026968 2O 1dxz -0.000058 0.001053 2O 1dyz 0.000044 -0.000552 2O 1dx2y2 0.000001 -0.000009 2O 1dxy -0.000000 0.000011 2O 2dz2 -0.292320 0.473085 2O 2dxz 0.011315 -0.018411 2O 2dyz -0.005985 0.009685 2O 2dx2y2 -0.000094 0.000150 2O 2dxy 0.000132 -0.000214 2O 1f0 -0.166518 0.082843 2O 1f+1 0.009193 -0.004553 2O 1f-1 -0.004830 0.002400 2O 1f+2 -0.000120 0.000058 2O 1f-2 0.000171 -0.000084 2O 1f+3 -0.000001 0.000001 2O 1f-3 -0.000004 -0.000003 3Cl 1s 0.002624 -0.001871 3Cl 2s -0.009250 0.006144 3Cl 3s -0.012987 0.009510 3Cl 4s 0.009692 -0.009096 3Cl 5s 0.008885 -0.001063 3Cl 1pz 0.001465 0.000256 3Cl 1px -0.000027 -0.000009 3Cl 1py 0.000800 0.000025 3Cl 2pz -0.005052 -0.000684 3Cl 2px 0.000094 0.000025 3Cl 2py -0.002749 0.000027 3Cl 3pz 0.012496 0.000218 3Cl 3px -0.000234 -0.000031 3Cl 3py 0.006553 -0.000824 3Cl 4pz -0.028244 0.004890 3Cl 4px 0.000536 -0.000054 3Cl 4py -0.013396 0.003411 3Cl 5pz 0.035717 0.007265 3Cl 5px -0.000656 -0.000175 3Cl 5py 0.009898 0.019220 3Cl 1dz2 0.007251 -0.001825 3Cl 1dxz -0.000316 0.000056 3Cl 1dyz 0.005189 0.001487 3Cl 1dx2y2 -0.002538 -0.001183 3Cl 1dxy -0.000087 -0.000031 3Cl 2dz2 -0.015305 0.003745 3Cl 2dxz 0.000678 -0.000089 3Cl 2dyz -0.008454 -0.008922 3Cl 2dx2y2 0.005405 0.004646 3Cl 2dxy 0.000126 0.000180 3Cl 1f0 0.004477 -0.002101 3Cl 1f+1 -0.000208 0.000125 3Cl 1f-1 0.005151 -0.001377 3Cl 1f+2 0.000374 0.000537 3Cl 1f-2 -0.000202 0.000093 3Cl 1f+3 0.000017 -0.000004 3Cl 1f-3 0.000895 -0.001558 4Cl 1s 0.002579 -0.001870 4Cl 2s -0.009090 0.006140 4Cl 3s -0.012754 0.009501 4Cl 4s 0.009331 -0.009030 4Cl 5s 0.009506 -0.001226 4Cl 1pz 0.001483 0.000239 4Cl 1px -0.000729 -0.000019 4Cl 1py -0.000382 -0.000004 4Cl 2pz -0.005111 -0.000627 4Cl 2px 0.002499 -0.000035 4Cl 2py 0.001311 -0.000040 4Cl 3pz 0.012612 0.000097 4Cl 3px -0.005946 0.000752 4Cl 3py -0.003110 0.000445 4Cl 4pz -0.028362 0.005052 4Cl 4px 0.012088 -0.003058 4Cl 4py 0.006266 -0.001658 4Cl 5pz 0.035421 0.007317 4Cl 5px -0.008831 -0.016764 4Cl 5py -0.004224 -0.009448 4Cl 1dz2 0.007222 -0.001817 4Cl 1dxz -0.004598 -0.001298 4Cl 1dyz -0.002283 -0.000799 4Cl 1dx2y2 0.001354 0.000624 4Cl 1dxy 0.002127 0.001006 4Cl 2dz2 -0.015227 0.003700 4Cl 2dxz 0.007470 0.007812 4Cl 2dyz 0.003528 0.004554 4Cl 2dx2y2 -0.002810 -0.002505 4Cl 2dxy -0.004513 -0.003930 4Cl 1f0 0.004489 -0.002112 4Cl 1f+1 -0.004542 0.001229 4Cl 1f-1 -0.002365 0.000564 4Cl 1f+2 -0.000036 -0.000336 4Cl 1f-2 -0.000448 -0.000405 4Cl 1f+3 -0.000007 -0.000014 4Cl 1f-3 0.000881 -0.001559 5Cl 1s 0.002548 -0.001862 5Cl 2s -0.008981 0.006114 5Cl 3s -0.012600 0.009464 5Cl 4s 0.009175 -0.009046 5Cl 5s 0.009704 -0.000961 5Cl 1pz 0.001514 0.000254 5Cl 1px 0.000663 0.000017 5Cl 1py -0.000382 -0.000012 5Cl 2pz -0.005216 -0.000676 5Cl 2px -0.002273 0.000034 5Cl 2py 0.001309 -0.000011 5Cl 3pz 0.012858 0.000176 5Cl 3px 0.005386 -0.000690 5Cl 3py -0.003106 0.000383 5Cl 4pz -0.028850 0.005014 5Cl 4px -0.010824 0.002708 5Cl 4py 0.006250 -0.001545 5Cl 5pz 0.035905 0.007829 5Cl 5px 0.007266 0.016357 5Cl 5py -0.004136 -0.009547 5Cl 1dz2 0.007541 -0.001718 5Cl 1dxz 0.004106 0.001409 5Cl 1dyz -0.002396 -0.000810 5Cl 1dx2y2 0.001165 0.000558 5Cl 1dxy -0.002029 -0.000986 5Cl 2dz2 -0.015741 0.003138 5Cl 2dxz -0.006459 -0.008002 5Cl 2dyz 0.003776 0.004625 5Cl 2dx2y2 -0.002513 -0.002132 5Cl 2dxy 0.004366 0.003757 5Cl 1f0 0.004929 -0.002202 5Cl 1f+1 0.004022 -0.001057 5Cl 1f-1 -0.002340 0.000618 5Cl 1f+2 -0.000326 -0.000262 5Cl 1f-2 0.000561 0.000474 5Cl 1f+3 0.000005 -0.000009 5Cl 1f-3 0.000910 -0.001516 0 1 2 3 4 5 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0.006989 -0.007190 4Cl 1dx2y2 -0.000001 -0.000602 -0.002028 -0.008728 0.011280 0.000004 4Cl 1dxy -0.000079 -0.002647 -0.002479 -0.002123 -0.009819 -0.000566 4Cl 2dz2 0.000113 0.004383 0.005068 -0.002219 -0.001311 0.005196 4Cl 2dxz 0.002081 -0.000851 -0.002421 0.010585 -0.000616 -0.019100 4Cl 2dyz -0.003831 -0.001867 0.000042 0.001149 0.010542 -0.010806 4Cl 2dx2y2 -0.004752 0.000678 -0.002221 -0.010992 0.016906 -0.000877 4Cl 2dxy 0.002837 -0.002343 -0.000994 -0.000230 -0.012912 -0.002560 4Cl 1f0 0.000016 -0.000470 -0.000515 -0.000588 -0.000260 0.001789 4Cl 1f+1 0.000142 -0.000012 0.000443 -0.000936 -0.000559 0.001042 4Cl 1f-1 -0.000099 0.000522 -0.000195 -0.000589 -0.000115 0.000619 4Cl 1f+2 0.001338 0.000250 0.000062 0.001609 -0.001297 -0.001108 4Cl 1f-2 -0.000805 0.000234 0.000414 0.000943 0.001670 -0.001854 4Cl 1f+3 0.002414 -0.000619 0.000523 0.001242 -0.002820 -0.000042 4Cl 1f-3 0.000039 -0.000025 -0.000029 0.001051 0.000546 0.000826 5Cl 1s 0.000010 -0.000280 0.000044 -0.002319 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4Cl 1f+1 -0.001132 0.001296 0.000033 0.000337 -0.000907 0.001128 4Cl 1f-1 -0.001001 0.000406 -0.000001 0.000200 -0.000519 -0.000473 4Cl 1f+2 -0.000543 -0.000622 0.001237 0.000603 0.000288 -0.002017 4Cl 1f-2 0.000317 0.000357 0.002076 0.000994 0.000517 0.002643 4Cl 1f+3 0.000254 0.000226 0.000135 0.000092 -0.000002 -0.000665 4Cl 1f-3 -0.001351 0.001284 0.001405 0.000611 -0.003285 0.002021 5Cl 1s 0.005707 0.001757 -0.018065 -0.012064 0.003248 -0.007881 5Cl 2s 0.005494 0.001693 -0.017312 -0.010772 0.004047 -0.005520 5Cl 3s -0.033994 -0.010466 0.108994 0.074113 -0.019021 0.049749 5Cl 4s 0.043650 0.013399 -0.156871 -0.132147 -0.002554 -0.131090 5Cl 5s 0.095291 0.029412 -0.380544 -0.089492 0.294706 0.212027 5Cl 1pz 0.008898 0.002467 -0.001588 0.005526 0.033076 -0.014743 5Cl 1px 0.044550 0.012417 -0.019018 -0.040522 -0.008383 -0.032648 5Cl 1py -0.025080 -0.010200 0.011012 0.023641 0.005932 -0.025061 5Cl 2pz 0.003641 0.000989 -0.001132 0.000021 0.016009 -0.006904 5Cl 2px 0.020419 0.005687 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-0.020247 0.005133 5Cl 2dz2 0.007704 0.002426 -0.000393 -0.034917 0.006414 -0.003234 5Cl 2dxz 0.000125 0.002209 -0.016773 0.012574 -0.064819 0.061347 5Cl 2dyz -0.001381 0.002969 0.009570 -0.007440 0.034901 0.052279 5Cl 2dx2y2 -0.007079 -0.001666 -0.004506 0.032846 0.027053 0.047494 5Cl 2dxy 0.012119 0.004083 0.008148 -0.058215 -0.049878 0.028275 5Cl 1f0 -0.000047 -0.000003 -0.001112 -0.000353 -0.001035 -0.000639 5Cl 1f+1 -0.001544 -0.000737 0.000147 -0.000273 0.000993 -0.001407 5Cl 1f-1 0.001084 -0.000092 -0.000143 0.000123 -0.000513 -0.000416 5Cl 1f+2 0.000318 -0.000735 0.001254 0.000628 0.000299 -0.001500 5Cl 1f-2 -0.000069 -0.000481 -0.002106 -0.000999 -0.000352 -0.002939 5Cl 1f+3 0.000163 -0.000349 -0.000049 -0.000040 -0.000028 0.000524 5Cl 1f-3 0.001768 0.000557 0.001305 0.000536 -0.003195 0.002582 54 55 56 57 58 59 0.14282 0.18674 0.19030 0.19057 0.21433 0.21478 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000221 -0.013251 0.001725 0.000122 -0.000020 -0.000044 0Fe 2s -0.000682 0.055602 -0.007111 -0.000494 0.000084 0.000150 0Fe 3s 0.001778 -0.081683 0.010857 0.000779 -0.000128 -0.000338 0Fe 4s 0.001783 -0.287641 0.036182 0.002435 -0.000445 -0.000566 0Fe 5s 0.014081 3.588667 -0.446211 -0.027078 0.005703 -0.005540 0Fe 6s 0.003033 -1.253083 0.154124 0.008797 -0.000075 0.003192 0Fe 1pz -0.000772 0.027777 -0.003570 -0.000901 -0.000788 -0.000711 0Fe 1px -0.056352 -0.000384 0.003567 -0.034977 -0.033368 0.002611 0Fe 1py -0.004672 0.004939 0.035137 0.003387 0.002643 0.033420 0Fe 2pz 0.002133 -0.077955 0.010003 0.002451 0.002113 0.001908 0Fe 2px 0.159914 0.001082 -0.009685 0.094987 0.088612 -0.006940 0Fe 2py 0.013267 -0.013466 -0.095554 -0.009216 -0.007018 -0.088810 0Fe 3pz 0.001302 -0.019066 0.002848 0.001879 0.002118 0.001924 0Fe 3px 0.048944 0.000077 -0.007929 0.078102 0.096517 -0.007512 0Fe 3py 0.003978 -0.010197 -0.077165 -0.007402 -0.007659 -0.096323 0Fe 1dz2 -0.003936 0.122469 -0.014046 0.003072 -0.002012 -0.000133 0Fe 1dxz -0.038513 -0.005017 -0.011538 0.110063 -0.055571 0.007286 0Fe 1dyz -0.000157 -0.010689 -0.110479 -0.010395 0.002007 0.057535 0Fe 1dx2y2 0.013456 -0.005921 -0.044764 -0.006696 0.009995 0.120605 0Fe 1dxy 0.139984 0.000157 -0.001952 0.045570 -0.121500 0.007738 0Fe 2dz2 -0.001982 0.043812 -0.005130 0.001534 -0.000379 0.000489 0Fe 2dxz -0.011366 -0.001868 -0.005524 0.054040 -0.011297 0.002559 0Fe 2dyz 0.000472 -0.005140 -0.053422 -0.005196 -0.000485 0.012316 0Fe 2dx2y2 0.006125 -0.001749 -0.013290 -0.002451 0.005386 0.070477 0Fe 2dxy 0.065138 0.000100 -0.000064 0.013250 -0.069885 0.004863 0Fe 3dz2 -0.001751 0.278239 -0.032365 0.001548 -0.004480 -0.003078 0Fe 3dxz -0.073224 -0.010540 -0.008855 0.082870 -0.125985 0.010731 0Fe 3dyz -0.003252 -0.006065 -0.087181 -0.007390 0.009378 0.126987 0Fe 3dx2y2 0.013306 -0.009918 -0.074850 -0.009031 0.004545 0.025097 0Fe 3dxy 0.129421 -0.000068 -0.005690 0.077686 -0.031065 -0.000247 0Fe 4pz -0.036949 -1.294518 0.152609 -0.011974 -0.030450 -0.016843 0Fe 4px -0.766394 0.031383 0.090584 -0.933608 -1.202599 0.093820 0Fe 4py -0.063521 0.103457 0.924987 0.089214 0.095695 1.210615 0Fe 4dz2 0.042325 0.134856 -0.040534 -0.060793 0.016666 0.010055 0Fe 4dxz 0.535039 0.003723 0.157277 -1.575567 0.421102 -0.065266 0Fe 4dyz 0.028129 0.196395 1.565100 0.161981 -0.007842 -0.449058 0Fe 4dx2y2 -0.085675 -0.016525 -0.153369 0.021482 -0.102827 -1.278123 0Fe 4dxy -0.807402 -0.005731 -0.044419 0.126607 1.294650 -0.084664 0Fe 1f0 0.000112 0.003775 -0.000515 -0.000158 0.000092 0.000078 0Fe 1f+1 0.002777 -0.000172 0.000336 -0.002219 0.001733 -0.000083 0Fe 1f-1 0.000253 0.000369 0.002299 0.000151 -0.000199 -0.001643 0Fe 1f+2 -0.000050 0.000328 0.002551 0.000310 0.000089 0.001996 0Fe 1f-2 0.000551 -0.000006 0.000172 -0.002661 -0.001986 0.000192 0Fe 1f+3 0.000008 0.000011 0.000068 -0.000017 0.000001 0.000051 0Fe 1f-3 0.000042 0.000446 -0.000075 -0.000072 -0.000057 -0.000028 1N 1s -0.000394 0.026826 -0.003446 -0.000269 0.000079 0.000336 1N 2s -0.000890 0.058552 -0.007591 -0.000606 0.000185 0.000723 1N 3s 0.000930 -0.046250 0.006638 0.000695 -0.000251 -0.000183 1N 4s 0.009358 -0.389452 0.048817 0.003740 -0.000842 -0.009490 1N 5s -0.015717 2.409330 -0.286538 -0.017840 -0.000156 -0.008210 1N 1pz 0.002892 -0.121049 0.014232 -0.000488 0.002648 0.001622 1N 1px 0.157745 0.002963 0.005303 -0.055760 0.112509 -0.009249 1N 1py 0.013121 0.004235 0.054275 0.006023 -0.008752 -0.111021 1N 2pz 0.002213 -0.177821 0.019615 0.000912 0.003911 0.001837 1N 2px 0.184644 0.003925 -0.001153 0.006583 0.153099 -0.012262 1N 2py 0.015195 -0.005013 -0.009057 -0.000063 -0.011797 -0.150031 1N 3pz -0.029894 -4.032129 0.486521 0.014108 -0.001755 0.014664 1N 3px 0.213473 0.091926 0.053793 -0.637389 0.206373 -0.018482 1N 3py 0.018202 0.033378 0.644502 0.064835 -0.016696 -0.209460 1N 1dz2 -0.000365 -0.003651 0.000307 -0.000038 -0.000226 -0.000022 1N 1dxz -0.005705 0.000187 0.000078 -0.001102 -0.006774 0.000434 1N 1dyz -0.000548 0.000124 0.001120 0.000098 0.000622 0.006611 1N 1dx2y2 -0.000161 -0.000092 -0.000768 -0.000031 -0.000209 -0.004784 1N 1dxy -0.003172 -0.000011 -0.000098 0.000770 0.004604 -0.000465 1N 2dz2 -0.001576 -0.046498 0.006618 0.000812 -0.000333 -0.000048 1N 2dxz -0.015779 0.001486 -0.001773 0.014415 -0.002845 -0.000320 1N 2dyz -0.001765 -0.002935 -0.014145 -0.001343 0.000737 0.002067 1N 2dx2y2 -0.001082 -0.000276 -0.002762 -0.000628 -0.001841 -0.026520 1N 2dxy -0.016540 0.000020 -0.000017 0.003703 0.026426 -0.001971 1N 1f0 0.000076 0.001367 -0.000377 -0.000261 0.000053 0.000028 1N 1f+1 0.001291 -0.000040 0.000466 -0.004398 0.000694 -0.000076 1N 1f-1 0.000096 0.000550 0.004314 0.000429 -0.000048 -0.000620 1N 1f+2 -0.000083 0.000022 0.000079 0.000160 -0.000019 -0.000078 1N 1f-2 -0.000543 -0.000023 -0.000125 -0.000284 0.000121 0.000018 1N 1f+3 -0.000074 0.000030 -0.000005 0.000015 -0.000045 -0.000003 1N 1f-3 0.000002 0.000135 -0.000002 -0.000007 -0.000007 -0.000058 2O 1s 0.000415 0.027414 -0.003254 -0.000132 -0.000018 -0.000215 2O 2s 0.001028 0.071014 -0.008440 -0.000357 -0.000032 -0.000527 2O 3s -0.002113 -0.201535 0.024324 0.001246 -0.000153 0.000965 2O 4s -0.000400 0.317544 -0.040067 -0.003070 0.001441 0.000991 2O 5s -0.030371 -4.423708 0.535329 0.031662 -0.005965 0.014143 2O 1pz -0.001780 0.049098 -0.007223 -0.001790 0.000398 0.000845 2O 1px -0.020562 -0.000750 0.005327 -0.051390 0.003241 -0.000337 2O 1py -0.001644 0.006941 0.051062 0.005123 -0.000285 -0.002979 2O 2pz -0.001217 0.100871 -0.015146 -0.002996 0.001393 0.001155 2O 2px 0.001919 -0.001915 0.009220 -0.088038 0.035681 -0.003060 2O 2py 0.000241 0.011818 0.087365 0.008902 -0.002837 -0.035372 2O 3pz -0.015629 -1.700015 0.208004 0.017500 -0.005425 0.006385 2O 3px -0.144389 0.037546 -0.031305 0.262286 -0.167408 0.014000 2O 3py -0.012444 -0.052165 -0.259074 -0.026681 0.013194 0.167523 2O 1dz2 0.000239 0.006494 -0.000829 -0.000182 0.000142 -0.000019 2O 1dxz 0.004149 -0.000237 0.000410 -0.003723 0.003563 -0.000295 2O 1dyz 0.000350 0.000580 0.003667 0.000383 -0.000275 -0.003532 2O 1dx2y2 -0.000103 -0.000002 -0.000040 0.000080 -0.000082 -0.000023 2O 1dxy -0.000016 -0.000013 -0.000079 -0.000060 0.000118 0.000071 2O 2dz2 -0.000064 -0.046104 0.005342 0.000624 0.000360 0.000300 2O 2dxz 0.008701 0.001691 -0.001133 0.008824 0.008445 -0.000954 2O 2dyz 0.000523 -0.002245 -0.008829 -0.000801 -0.000414 -0.008734 2O 2dx2y2 -0.000852 -0.000149 -0.001307 -0.000288 -0.001069 -0.011777 2O 2dxy -0.006919 0.000030 0.000035 0.001690 0.012062 -0.000664 2O 1f0 0.000039 -0.002296 0.000211 -0.000026 0.000110 0.000054 2O 1f+1 0.001661 0.000115 0.000041 -0.000544 0.001814 -0.000175 2O 1f-1 0.000118 -0.000018 0.000553 0.000066 -0.000119 -0.001854 2O 1f+2 -0.000107 -0.000010 -0.000090 0.000014 -0.000116 -0.000679 2O 1f-2 -0.000469 -0.000001 -0.000026 0.000069 0.000765 0.000012 2O 1f+3 -0.000008 -0.000003 -0.000002 -0.000000 0.000010 -0.000019 2O 1f-3 -0.000012 0.000006 -0.000001 0.000002 0.000021 0.000010 3Cl 1s 0.001258 -0.000992 -0.016614 -0.001563 -0.001428 -0.018499 3Cl 2s 0.000920 -0.001469 -0.017305 -0.001638 -0.001436 -0.018573 3Cl 3s -0.007910 0.005698 0.100562 0.009452 0.008704 0.112791 3Cl 4s 0.019749 0.004057 -0.092067 -0.008391 -0.009627 -0.125909 3Cl 5s -0.026010 -0.060047 -0.865609 -0.082990 -0.061530 -0.788968 3Cl 1pz 0.001683 -0.027028 0.030324 0.002480 -0.000607 -0.014708 3Cl 1px -0.046702 0.000588 0.001474 -0.021349 0.026569 -0.001707 3Cl 1py 0.002399 -0.018821 0.007139 0.000655 0.002552 0.034131 3Cl 2pz 0.000848 -0.006451 0.012768 0.001046 -0.000536 -0.010515 3Cl 2px -0.019951 0.000151 0.000811 -0.011026 0.013402 -0.000818 3Cl 2py 0.001330 -0.010162 -0.001621 -0.000185 0.000628 0.008525 3Cl 3pz -0.002718 0.013504 -0.038904 -0.003188 0.002038 0.038202 3Cl 3px 0.060255 -0.000339 -0.002737 0.036446 -0.043826 0.002618 3Cl 3py -0.004417 0.034020 0.011471 0.001219 -0.001285 -0.017774 3Cl 4pz -0.003292 0.155731 -0.101680 -0.008396 -0.002978 -0.025478 3Cl 4px 0.144851 -0.003242 -0.001789 0.037721 -0.057316 0.004503 3Cl 4py -0.002415 0.028400 -0.109946 -0.010667 -0.017137 -0.226324 3Cl 5pz -0.009892 -0.098810 -0.084105 -0.005512 0.037918 0.588658 3Cl 5px 0.224212 0.001626 -0.020025 0.239093 -0.355834 0.017560 3Cl 5py -0.017039 0.224919 0.833654 0.080378 0.061145 0.782583 3Cl 1dz2 0.003129 -0.018934 -0.045839 -0.005908 0.002741 0.041253 3Cl 1dxz 0.045780 0.000026 0.004147 -0.032890 -0.012803 -0.001430 3Cl 1dyz -0.003694 0.025951 -0.009058 0.000574 0.004622 0.068225 3Cl 1dx2y2 0.001376 -0.043959 -0.036024 -0.002583 -0.003468 -0.046486 3Cl 1dxy 0.048193 -0.000655 -0.006783 0.072533 -0.032664 0.001493 3Cl 2dz2 0.004395 -0.018066 -0.023152 -0.005892 0.009047 0.120481 3Cl 2dxz 0.088915 -0.000668 0.009920 -0.085775 -0.007977 -0.004082 3Cl 2dyz -0.004076 0.044347 -0.025610 0.000161 0.001684 0.026627 3Cl 2dx2y2 -0.002393 -0.086007 0.029960 0.004758 -0.000160 -0.002550 3Cl 2dxy 0.071659 -0.001053 -0.011386 0.120122 -0.018660 0.001219 3Cl 1f0 -0.000002 -0.001247 -0.001601 -0.000065 -0.000397 -0.005402 3Cl 1f+1 -0.001116 0.000060 -0.000123 0.001706 0.000406 0.000080 3Cl 1f-1 0.000074 0.001270 -0.003353 -0.000236 -0.000317 -0.003228 3Cl 1f+2 0.000275 -0.000175 -0.000987 -0.000067 -0.000320 -0.004983 3Cl 1f-2 -0.003404 0.000013 -0.000236 0.002163 -0.002112 0.000188 3Cl 1f+3 -0.000806 -0.000004 0.000272 -0.002631 -0.003264 0.000155 3Cl 1f-3 -0.000527 -0.002415 0.005131 0.000546 0.000290 0.004284 4Cl 1s -0.012468 0.002203 0.009528 -0.013518 -0.015285 0.010405 4Cl 2s -0.008744 0.001881 0.010027 -0.014191 -0.015313 0.010457 4Cl 3s 0.078694 -0.013625 -0.057598 0.081735 0.093211 -0.063424 4Cl 4s -0.206897 0.021420 0.050325 -0.071593 -0.104785 0.070325 4Cl 5s 0.329762 0.105247 0.501328 -0.717773 -0.649671 0.445614 4Cl 1pz -0.022789 -0.032122 -0.012210 0.022055 -0.012422 0.008893 4Cl 1px 0.012003 0.015964 -0.008493 -0.010733 -0.016239 0.027741 4Cl 1py 0.029292 0.011386 0.015863 0.008981 -0.027169 -0.009650 4Cl 2pz -0.010621 -0.008634 -0.006058 0.009605 -0.008645 0.006160 4Cl 2px 0.007919 0.007721 -0.006953 -0.001571 -0.002130 0.009643 4Cl 2py 0.014070 0.005739 0.006544 0.006777 -0.010198 -0.007091 4Cl 3pz 0.033157 0.020129 0.019613 -0.029675 0.031250 -0.022226 4Cl 3px -0.027434 -0.024843 0.025965 0.000705 -0.000083 -0.026488 4Cl 3py -0.044500 -0.018687 -0.019682 -0.024822 0.029286 0.025809 4Cl 4pz 0.056363 0.172576 0.028645 -0.069929 -0.018128 0.012187 4Cl 4px 0.007210 -0.040485 -0.032214 0.090589 0.141814 -0.135994 4Cl 4py -0.065692 -0.025251 -0.057949 0.023360 0.120056 -0.019120 4Cl 5pz 0.100555 -0.083400 0.066864 -0.065614 0.479778 -0.338376 4Cl 5px -0.084112 -0.040053 0.541228 -0.539184 -0.657875 0.242959 4Cl 5py -0.155425 -0.054559 0.088394 -0.473112 -0.137496 0.463591 4Cl 1dz2 -0.012532 -0.010300 0.028639 -0.039493 0.034013 -0.023294 4Cl 1dxz -0.025289 -0.024801 -0.013829 -0.006348 -0.052868 0.029116 4Cl 1dyz -0.036930 -0.010177 0.022769 0.017737 -0.019847 0.027479 4Cl 1dx2y2 -0.004416 0.011905 -0.065985 -0.020291 0.035795 0.008968 4Cl 1dxy 0.031727 0.034792 0.004526 0.049955 0.022959 -0.035990 4Cl 2dz2 -0.006894 -0.014554 0.014441 -0.022182 0.099096 -0.067241 4Cl 2dxz -0.018507 -0.045501 -0.039993 -0.011034 -0.022238 0.010184 4Cl 2dyz -0.054548 -0.014771 0.055816 0.049289 -0.003366 0.011330 4Cl 2dx2y2 -0.026593 0.034879 -0.084864 -0.069414 0.010184 0.011680 4Cl 2dxy 0.014133 0.083612 0.048185 0.019896 -0.003780 -0.009041 4Cl 1f0 -0.000840 -0.000943 0.001163 -0.001383 -0.004431 0.003057 4Cl 1f+1 0.001357 -0.001543 -0.000735 0.002706 0.002430 -0.001333 4Cl 1f-1 0.001320 -0.001146 -0.001993 0.000291 0.001074 -0.001042 4Cl 1f+2 0.002542 -0.000197 -0.001727 -0.000602 0.003034 0.000046 4Cl 1f-2 0.001414 0.000124 0.000362 0.001319 0.002899 -0.003349 4Cl 1f+3 0.000489 0.000256 0.002038 0.001557 0.001998 0.002617 4Cl 1f-3 0.004214 -0.003329 -0.002392 0.004085 0.003459 -0.002458 5Cl 1s 0.011489 0.002049 0.006735 0.015093 0.016693 0.007997 5Cl 2s 0.008134 0.001716 0.007081 0.015854 0.016727 0.008050 5Cl 3s -0.072450 -0.012696 -0.040722 -0.091252 -0.101793 -0.048737 5Cl 4s 0.188181 0.020672 0.035936 0.079708 0.114247 0.053588 5Cl 5s -0.287380 0.096658 0.351401 0.802309 0.710300 0.345218 5Cl 1pz 0.022043 -0.032589 -0.007154 -0.024714 0.012685 0.005698 5Cl 1px 0.005393 -0.014447 0.010844 -0.008049 -0.020795 -0.025332 5Cl 1py -0.034068 0.011439 0.017266 -0.005565 0.025387 -0.013627 5Cl 2pz 0.010371 -0.008879 -0.003757 -0.010712 0.009293 0.004298 5Cl 2px 0.004805 -0.007314 0.007354 0.000164 -0.003949 -0.009443 5Cl 2py -0.015981 0.005806 0.007715 -0.005287 0.009003 -0.008544 5Cl 3pz -0.032515 0.020925 0.012338 0.033016 -0.033993 -0.015813 5Cl 3px -0.017647 0.023923 -0.026338 -0.005442 0.005339 0.027031 5Cl 3py 0.050105 -0.018959 -0.024057 0.020230 -0.025042 0.029915 5Cl 4pz -0.052912 0.173600 0.014707 0.079786 0.026935 0.014262 5Cl 4px 0.023096 0.031996 0.012988 0.092335 0.159694 0.112785 5Cl 4py 0.082492 -0.024651 -0.052244 -0.034507 -0.121577 -0.000870 5Cl 5pz -0.103310 -0.082261 0.034086 0.050284 -0.554692 -0.266052 5Cl 5px -0.055097 0.049902 -0.427462 -0.635107 -0.663900 -0.129736 5Cl 5py 0.180789 -0.059847 -0.004798 0.481049 0.208111 0.439160 5Cl 1dz2 0.009964 -0.008792 0.021265 0.043951 -0.041297 -0.019066 5Cl 1dxz -0.020140 0.026039 0.010338 -0.006224 -0.055103 -0.018588 5Cl 1dyz 0.043365 -0.011580 0.025216 -0.010925 0.025072 0.025333 5Cl 1dx2y2 0.012908 0.010518 -0.069372 0.007747 -0.031464 0.015440 5Cl 1dxy 0.031251 -0.034948 -0.014844 0.048091 0.027324 0.031085 5Cl 2dz2 0.005512 -0.011107 0.012826 0.024451 -0.109723 -0.051533 5Cl 2dxz -0.009224 0.048025 0.036563 -0.002307 -0.015783 -0.002207 5Cl 2dyz 0.066217 -0.018136 0.061972 -0.036869 0.004748 0.010554 5Cl 2dx2y2 0.036608 0.031818 -0.098846 0.052318 -0.007419 0.013687 5Cl 2dxy 0.015619 -0.083434 -0.053099 0.010485 -0.002536 0.009099 5Cl 1f0 0.000823 -0.000784 0.000879 0.001835 0.005093 0.002433 5Cl 1f+1 0.000899 0.001583 -0.000014 0.002653 0.001893 0.000749 5Cl 1f-1 -0.001323 -0.001146 -0.001925 -0.000607 -0.000988 -0.000659 5Cl 1f+2 -0.002940 -0.000311 -0.001691 -0.000027 -0.003196 0.000633 5Cl 1f-2 0.001225 0.000122 -0.000401 0.001452 0.003643 0.003009 5Cl 1f+3 0.000404 -0.000330 -0.002396 0.001092 0.001375 -0.002867 5Cl 1f-3 -0.003858 -0.003301 -0.001561 -0.004447 -0.003636 -0.001732 60 61 62 63 64 65 0.24246 0.29370 0.29780 0.29847 0.30311 0.32049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.007182 0.000028 0.000159 0.000054 0.006004 -0.000009 0Fe 2s -0.029573 -0.013196 -0.000679 -0.000126 -0.017004 0.000030 0Fe 3s 0.045592 -0.022205 0.000973 0.000503 0.051378 -0.000075 0Fe 4s 0.160250 0.168381 0.003900 -0.000007 0.037202 -0.000091 0Fe 5s -1.539914 -3.169167 -0.066617 0.002717 -0.444588 0.000271 0Fe 6s -0.026606 -0.095102 0.005879 0.003018 0.267995 0.000285 0Fe 1pz 0.050561 0.015854 0.000061 -0.000076 -0.013477 0.000321 0Fe 1px -0.001082 -0.000308 -0.000223 0.003456 0.000276 0.013683 0Fe 1py 0.000762 0.000423 -0.003590 -0.000239 -0.000084 -0.000364 0Fe 2pz -0.138970 -0.043493 -0.000178 0.000149 0.037126 -0.000864 0Fe 2px 0.002970 0.000838 0.000783 -0.012289 -0.000736 -0.036505 0Fe 2py -0.002098 -0.001184 0.012646 0.000844 0.000161 0.000975 0Fe 3pz -0.130146 -0.043608 -0.000487 0.000445 0.015848 -0.000753 0Fe 3px 0.002795 0.000905 -0.000546 0.010080 -0.000476 -0.035269 0Fe 3py -0.001879 -0.000891 -0.009818 -0.000674 0.000497 0.000914 0Fe 1dz2 -0.051393 -0.084812 -0.001872 -0.000997 -0.002705 0.000170 0Fe 1dxz 0.001873 0.002963 0.001569 -0.028570 0.000241 0.002972 0Fe 1dyz -0.000337 -0.001149 0.029186 0.002349 -0.000077 -0.001570 0Fe 1dx2y2 0.000727 -0.000120 -0.021335 -0.000734 0.001023 0.001475 0Fe 1dxy 0.000033 0.000055 -0.001818 0.022143 -0.000241 -0.076809 0Fe 2dz2 -0.007119 -0.043428 -0.000839 -0.000731 0.009924 -0.000302 0Fe 2dxz 0.000245 0.001494 0.001255 -0.022396 -0.000280 -0.009150 0Fe 2dyz 0.000300 -0.000308 0.023037 0.001842 0.000389 -0.001227 0Fe 2dx2y2 0.000469 -0.000201 -0.016531 -0.000586 0.000986 0.001705 0Fe 2dxy 0.000027 0.000049 -0.001395 0.017279 -0.000243 -0.075041 0Fe 3dz2 -0.234747 -0.132320 -0.004528 0.000738 -0.159857 0.000876 0Fe 3dxz 0.008629 0.004897 -0.001598 0.043520 0.005656 0.018456 0Fe 3dyz -0.004753 -0.003756 -0.042830 -0.004100 -0.004026 0.003458 0Fe 3dx2y2 -0.000009 0.000510 0.061417 0.002913 -0.002749 -0.004412 0Fe 3dxy 0.000021 -0.000176 0.004329 -0.062783 0.000944 0.198725 0Fe 4pz 2.696254 2.078591 0.057990 0.012892 0.732463 -0.001597 0Fe 4px -0.056874 -0.041775 -0.035476 0.526723 -0.018958 -0.016909 0Fe 4py 0.037063 0.034739 -0.525327 -0.034003 0.019699 -0.000388 0Fe 4dz2 -1.212208 -0.305978 -0.008614 -0.015348 0.451099 0.015331 0Fe 4dxz 0.045097 0.010213 0.021971 -0.518638 -0.011755 0.429648 0Fe 4dyz -0.029176 -0.019219 0.501027 0.042740 -0.008903 -0.012556 0Fe 4dx2y2 -0.007869 0.003649 -0.469177 -0.016586 0.009570 -0.007365 0Fe 4dxy 0.001072 0.001801 -0.037170 0.454351 -0.003448 -0.095839 0Fe 1f0 -0.004663 0.005321 -0.000000 -0.000121 -0.001597 0.000082 0Fe 1f+1 0.000254 -0.000279 0.000274 -0.001719 0.000100 0.001494 0Fe 1f-1 -0.000156 0.000098 0.001889 -0.000051 -0.000129 0.000152 0Fe 1f+2 -0.000010 -0.000102 0.005025 0.000361 0.000007 -0.000162 0Fe 1f-2 0.000050 0.000148 0.000235 -0.005159 -0.000155 0.005923 0Fe 1f+3 -0.000012 -0.000042 0.000130 -0.000070 0.000042 0.000068 0Fe 1f-3 -0.001887 -0.006470 -0.000017 -0.000062 0.007751 0.000138 1N 1s -0.043373 0.009658 0.000339 0.000091 0.011171 -0.000046 1N 2s -0.096148 0.018651 0.000665 0.000195 0.022867 -0.000101 1N 3s 0.064152 0.051060 0.001721 -0.000052 0.020657 0.000085 1N 4s 0.830822 -0.885393 -0.027204 -0.002812 -0.559965 0.001301 1N 5s 2.632095 1.762016 0.027549 -0.006766 -0.121770 -0.001074 1N 1pz -0.086684 0.014604 0.002324 0.002988 0.063621 -0.001610 1N 1px 0.002169 0.000019 -0.006925 0.106826 -0.002257 -0.062272 1N 1py -0.001576 0.001297 -0.107920 -0.006954 0.003573 0.001463 1N 2pz -0.050214 0.086412 0.008069 0.008065 0.134569 -0.003258 1N 2px 0.001641 -0.001036 -0.020326 0.316617 -0.005508 -0.137271 1N 2py -0.001275 0.006011 -0.319646 -0.020689 0.010034 0.003048 1N 3pz 1.194454 2.720742 0.062975 -0.017418 1.132675 0.008620 1N 3px -0.024482 -0.061155 0.061072 -0.990933 -0.016639 0.453886 1N 3py 0.011023 0.011620 0.995012 0.064662 -0.015027 -0.010187 1N 1dz2 -0.019553 -0.018493 -0.000450 -0.000002 -0.006372 -0.000016 1N 1dxz 0.000709 0.000679 0.000012 -0.000140 0.000228 -0.000566 1N 1dyz -0.000344 -0.000300 0.000208 0.000028 -0.000084 0.000062 1N 1dx2y2 -0.000018 0.000002 -0.000769 -0.000030 -0.000000 -0.000032 1N 1dxy 0.000012 0.000007 -0.000049 0.000732 -0.000002 0.002067 1N 2dz2 0.090207 0.046856 -0.000133 -0.001152 0.027667 0.001255 1N 2dxz -0.003220 -0.001653 0.001238 -0.031369 -0.000608 0.037157 1N 2dyz 0.001776 0.000170 0.029969 0.002654 -0.000744 -0.001829 1N 2dx2y2 -0.000243 0.000363 -0.032880 -0.001240 0.000998 0.000014 1N 2dxy -0.000051 0.000102 -0.002468 0.032157 -0.000288 -0.041084 1N 1f0 -0.000103 0.000741 0.000293 0.000281 0.003200 -0.000057 1N 1f+1 0.000005 -0.000027 -0.000377 0.004959 -0.000205 -0.001209 1N 1f-1 -0.000029 0.000076 -0.005050 -0.000286 0.000201 -0.000054 1N 1f+2 -0.000012 0.000017 -0.001017 -0.000220 0.000054 0.000086 1N 1f-2 0.000018 -0.000011 0.000115 0.001236 -0.000039 -0.002366 1N 1f+3 -0.000028 0.000012 -0.000025 -0.000054 0.000012 -0.000005 1N 1f-3 -0.000627 0.000452 -0.000041 0.000029 0.000733 -0.000056 2O 1s 0.023914 -0.011889 -0.000406 -0.000086 -0.012023 0.000028 2O 2s 0.055806 -0.028910 -0.000982 -0.000207 -0.028639 0.000065 2O 3s -0.051675 0.057334 0.001658 0.000345 0.042152 -0.000102 2O 4s -0.451418 -0.055593 0.000142 0.000410 0.066946 -0.000146 2O 5s 0.322856 1.914630 0.058431 0.006578 1.006072 -0.000900 2O 1pz -0.140737 -0.067434 -0.001110 0.001264 -0.001834 -0.000515 2O 1px 0.003186 0.001511 -0.002951 0.047699 -0.000421 -0.017951 2O 1py -0.001762 -0.000102 -0.048196 -0.003195 0.001375 0.000461 2O 2pz -0.173592 -0.102337 -0.000991 0.001483 -0.017417 -0.000612 2O 2px 0.004155 0.002382 -0.003907 0.063119 -0.000187 -0.029737 2O 2py -0.002462 -0.000829 -0.064085 -0.004284 0.001621 0.000840 2O 3pz -0.413031 0.969301 0.032787 0.005904 0.689126 -0.000703 2O 3px 0.008302 -0.022016 -0.004722 0.061754 -0.015982 0.011422 2O 3py -0.003148 0.014857 -0.060940 -0.003745 0.009490 -0.000757 2O 1dz2 0.008486 -0.009679 -0.000295 0.000035 -0.008372 -0.000053 2O 1dxz -0.000321 0.000385 -0.000128 0.002167 0.000306 -0.001797 2O 1dyz 0.000147 -0.000180 -0.002190 -0.000139 -0.000101 0.000040 2O 1dx2y2 0.000001 -0.000003 -0.000098 -0.000054 0.000000 0.000044 2O 1dxy -0.000003 0.000005 0.000041 0.000155 0.000001 -0.000278 2O 2dz2 -0.007514 0.028155 0.001218 0.000151 0.013177 0.000041 2O 2dxz 0.000355 -0.001031 -0.000430 0.003433 -0.000498 -0.000804 2O 2dyz -0.000190 0.000451 -0.003797 -0.000094 0.000249 -0.000059 2O 2dx2y2 -0.000073 0.000073 -0.006578 -0.000449 0.000171 0.000077 2O 2dxy 0.000010 0.000008 -0.000314 0.006682 -0.000064 -0.003446 2O 1f0 -0.000394 0.002330 0.000061 -0.000095 0.001578 0.000052 2O 1f+1 0.000035 -0.000121 0.000094 -0.001663 -0.000067 0.000845 2O 1f-1 -0.000020 0.000009 0.001637 0.000112 -0.000014 -0.000014 2O 1f+2 -0.000003 0.000005 -0.000229 0.000047 0.000005 -0.000033 2O 1f-2 0.000002 -0.000002 -0.000069 0.000160 -0.000001 0.000143 2O 1f+3 -0.000003 0.000001 -0.000006 0.000006 0.000001 0.000000 2O 1f-3 -0.000014 0.000063 0.000006 0.000005 0.000023 0.000004 3Cl 1s -0.003052 0.002766 -0.012157 -0.000722 0.001910 -0.000167 3Cl 2s -0.004692 0.003283 -0.006621 -0.000406 -0.000183 -0.000110 3Cl 3s 0.017262 -0.016649 0.079219 0.004698 -0.013437 0.001075 3Cl 4s 0.035309 0.014776 -0.249820 -0.014517 0.071125 -0.003236 3Cl 5s -0.416468 0.081415 0.018756 -0.000480 -0.094017 0.004998 3Cl 1pz 0.000786 -0.058276 -0.034312 -0.004015 -0.025560 -0.000217 3Cl 1px 0.000035 0.000945 0.006051 -0.084196 0.001230 -0.080725 3Cl 1py 0.028863 -0.037052 -0.036402 -0.001416 0.082038 0.001062 3Cl 2pz 0.002181 -0.010009 -0.007044 -0.000777 -0.004598 0.000023 3Cl 2px -0.000026 0.000164 0.001136 -0.015639 0.000226 -0.012841 3Cl 2py 0.008609 -0.007032 -0.007963 -0.000311 0.017919 0.000138 3Cl 3pz -0.008739 0.013621 0.012482 0.001323 0.007620 -0.000165 3Cl 3px 0.000131 -0.000219 -0.001879 0.025657 -0.000363 0.015877 3Cl 3py -0.021677 0.010343 0.014606 0.000550 -0.035256 -0.000077 3Cl 4pz 0.016231 0.414932 0.238152 0.027684 0.173129 0.001876 3Cl 4px -0.000620 -0.006756 -0.041427 0.575605 -0.008465 0.582714 3Cl 4py -0.166993 0.265777 0.257127 0.010405 -0.545201 -0.008261 3Cl 5pz 0.100122 -0.600418 -0.382849 -0.042043 -0.290177 -0.000924 3Cl 5px -0.001406 0.009647 0.059096 -0.803919 0.013010 -0.760035 3Cl 5py 0.440863 -0.390137 -0.335048 -0.013142 0.748634 0.009999 3Cl 1dz2 -0.066301 -0.018979 0.034890 -0.000185 0.021744 -0.000181 3Cl 1dxz 0.002265 0.000522 0.003867 -0.071816 -0.001398 0.006820 3Cl 1dyz -0.011916 -0.064734 -0.051364 -0.003135 -0.010981 -0.001004 3Cl 1dx2y2 -0.006939 0.009062 0.037522 0.003480 -0.051528 -0.000604 3Cl 1dxy 0.000286 0.001275 0.001490 -0.007480 0.000557 -0.098635 3Cl 2dz2 -0.138625 -0.038353 0.102270 0.000472 0.122036 -0.001162 3Cl 2dxz 0.005951 0.000588 0.009342 -0.190140 -0.005174 0.021941 3Cl 2dyz -0.065078 -0.115720 -0.084782 -0.003621 -0.013810 -0.004143 3Cl 2dx2y2 0.047275 0.004649 0.067962 0.007792 -0.092263 -0.000472 3Cl 2dxy 0.001223 0.002544 -0.001427 0.048439 0.000559 -0.262790 3Cl 1f0 -0.001194 -0.002704 -0.003533 -0.000112 -0.000342 -0.000076 3Cl 1f+1 -0.000051 0.000059 0.000083 0.001676 0.000041 -0.001576 3Cl 1f-1 0.004380 -0.000033 -0.002178 -0.000045 -0.004046 0.000102 3Cl 1f+2 -0.003759 -0.002560 0.000511 0.000067 0.001183 -0.000164 3Cl 1f-2 -0.000214 -0.000010 -0.000201 0.003742 0.000196 0.001381 3Cl 1f+3 -0.000084 -0.000065 0.000161 -0.002148 0.000011 0.006022 3Cl 1f-3 0.003294 0.001408 0.001031 0.000145 -0.002985 0.000121 4Cl 1s -0.002936 0.002406 0.006871 -0.009981 0.001495 -0.005077 4Cl 2s -0.004571 0.003062 0.003730 -0.005428 -0.000437 -0.003483 4Cl 3s 0.016549 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0.002133 -0.000266 4Cl 1f+2 0.002096 0.001339 -0.002439 -0.002142 -0.000697 0.000620 4Cl 1f-2 0.003144 0.002268 0.001828 0.000563 -0.000821 0.002211 4Cl 1f+3 0.000118 0.000151 0.001620 0.001215 -0.000152 -0.003154 4Cl 1f-3 0.003293 0.001475 -0.000630 0.000866 -0.003087 0.003435 5Cl 1s -0.002927 0.002462 0.005592 0.010766 0.001388 0.005247 5Cl 2s -0.004568 0.003086 0.003043 0.005827 -0.000495 0.003595 5Cl 3s 0.016491 -0.014692 -0.036441 -0.070188 -0.010048 -0.033710 5Cl 4s 0.036395 0.009289 0.115031 0.222134 0.061037 0.100085 5Cl 5s -0.411652 0.080802 -0.011054 -0.015801 -0.096904 -0.175961 5Cl 1pz 0.001728 -0.061301 0.014098 0.031469 -0.025681 -0.051417 5Cl 1px 0.024733 -0.030286 0.052938 0.010287 0.070860 -0.052187 5Cl 1py -0.014560 0.015854 0.056930 -0.049474 -0.041941 -0.014423 5Cl 2pz 0.002498 -0.010516 0.002893 0.006371 -0.004574 -0.010003 5Cl 2px 0.007277 -0.005749 0.010429 0.002777 0.015517 -0.007930 5Cl 2py -0.004256 0.003026 0.010276 -0.009611 -0.009004 -0.002537 5Cl 3pz 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-0.103174 0.117416 0.029987 -0.023176 -0.040162 5Cl 2dyz 0.029480 0.056696 0.124572 -0.113303 0.011687 0.029671 5Cl 2dx2y2 -0.022263 -0.000831 -0.024290 0.050278 0.046330 -0.096514 5Cl 2dxy 0.038817 -0.000019 -0.050384 -0.039778 -0.079661 -0.087664 5Cl 1f0 -0.000795 -0.002764 0.001516 0.003103 -0.000991 0.000156 5Cl 1f+1 0.004095 0.000446 -0.000335 0.001709 -0.003552 -0.002051 5Cl 1f-1 -0.002418 -0.000274 -0.001948 0.000119 0.002179 0.000490 5Cl 1f+2 0.001798 0.001299 -0.002615 0.001628 -0.000564 -0.000399 5Cl 1f-2 -0.003190 -0.002299 -0.001721 0.000304 0.000792 0.002405 5Cl 1f+3 0.000003 -0.000101 -0.001914 0.001094 0.000026 -0.002964 5Cl 1f-3 0.003125 0.001338 -0.000609 -0.000980 -0.003076 -0.003393 66 67 68 69 70 71 0.32070 0.33101 0.33120 0.35107 0.37923 0.38944 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000065 -0.000014 0.000029 0.000008 0.003307 -0.000001 0Fe 2s 0.000140 0.000069 -0.000209 -0.000034 -0.010609 0.000002 0Fe 3s -0.000631 -0.000074 0.000033 0.000047 0.026196 -0.000015 0Fe 4s 0.000010 -0.000475 0.001528 0.000193 0.022965 -0.000100 0Fe 5s 0.002333 0.007780 -0.015248 -0.002330 1.637216 0.018456 0Fe 6s 0.001000 0.000891 -0.000807 -0.000376 -0.161511 -0.000147 0Fe 1pz 0.000300 -0.000444 0.000378 0.000025 0.005490 -0.000598 0Fe 1px -0.000300 -0.016186 -0.002372 0.000037 0.000014 -0.021597 0Fe 1py -0.013893 0.002287 -0.016149 0.000024 0.000526 0.002458 0Fe 2pz -0.000823 0.001252 -0.001089 -0.000078 -0.012975 0.001800 0Fe 2px 0.000792 0.045282 0.006642 -0.000164 -0.000103 0.063678 0Fe 2py 0.037128 -0.006400 0.045220 -0.000061 -0.001523 -0.007240 0Fe 3pz -0.000512 0.000728 -0.000562 0.000013 -0.044091 -0.000224 0Fe 3px 0.000829 0.027549 0.003987 0.000524 0.000822 0.008393 0Fe 3py 0.035277 -0.003893 0.027168 -0.000083 -0.000611 -0.001021 0Fe 1dz2 -0.000403 -0.002642 0.000155 -0.000058 -0.064477 -0.002893 0Fe 1dxz 0.001782 -0.068872 -0.010119 -0.000208 0.002804 -0.053986 0Fe 1dyz 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0.028650 -0.198527 0.000326 -0.007117 0.017234 0Fe 4dz2 0.005830 0.010379 -0.002958 -0.000195 -0.026731 0.005757 0Fe 4dxz -0.010861 0.230126 0.041163 0.001990 -0.000158 0.106824 0Fe 4dyz -0.430768 -0.030830 0.247268 0.000071 -0.002671 -0.007026 0Fe 4dx2y2 0.113844 -0.045573 0.289353 -0.000576 -0.005605 -0.031123 0Fe 4dxy 0.010034 0.297608 0.036477 0.003020 -0.001761 0.266055 0Fe 1f0 0.000049 0.000177 -0.000095 -0.000000 -0.009633 -0.000060 0Fe 1f+1 -0.000257 0.003245 0.000308 0.000000 0.000499 0.000403 0Fe 1f-1 -0.001720 -0.000626 0.003015 -0.000013 -0.000296 -0.000118 0Fe 1f+2 -0.005958 0.000613 -0.005234 -0.000152 0.000050 0.000269 0Fe 1f-2 -0.000046 -0.005153 -0.000825 -0.000130 0.000027 -0.002536 0Fe 1f+3 -0.000144 -0.000069 -0.000134 0.006622 -0.000004 -0.000075 0Fe 1f-3 -0.000005 -0.000147 0.000072 -0.000036 0.000055 -0.000079 1N 1s -0.000127 -0.000047 0.000240 0.000025 0.026311 0.000202 1N 2s -0.000252 -0.000094 0.000519 0.000047 0.058865 0.000490 1N 3s -0.000334 -0.000103 0.000737 0.000166 0.044754 -0.000585 1N 4s 0.006804 0.003513 -0.015406 -0.002083 -1.183201 -0.003164 1N 5s -0.006530 -0.007095 0.008894 0.002645 -0.505096 -0.008771 1N 1pz -0.000891 -0.000476 0.001217 0.000075 0.244342 0.001607 1N 1px 0.001918 -0.016208 -0.002427 -0.000545 -0.005042 -0.035135 1N 1py 0.063672 0.002616 -0.016898 -0.000016 0.003665 0.003929 1N 2pz -0.002538 -0.002144 0.006660 0.000311 0.954668 0.002277 1N 2px 0.004317 -0.072682 -0.010888 -0.001735 -0.019430 -0.211110 1N 2py 0.140629 0.011116 -0.074969 0.000011 0.015277 0.023927 1N 3pz -0.005333 -0.000565 0.012460 0.002323 -2.167568 -0.017582 1N 3px -0.014437 0.337340 0.049830 0.004624 0.043988 0.272451 1N 3py -0.462008 -0.051266 0.346329 -0.000091 -0.031563 -0.031629 1N 1dz2 0.000067 -0.000126 -0.000186 -0.000042 -0.013442 -0.000062 1N 1dxz -0.000003 -0.005494 -0.000796 -0.000009 0.000561 -0.002936 1N 1dyz 0.000473 0.000815 -0.005496 0.000010 -0.000223 0.000318 1N 1dx2y2 -0.002043 0.000060 0.000340 0.000005 0.000000 0.000113 1N 1dxy -0.000057 0.000143 0.000140 0.000016 0.000012 -0.000592 1N 2dz2 0.000554 0.001515 -0.001828 0.000010 -0.194788 0.001447 1N 2dxz -0.000345 0.045127 0.006952 0.000330 0.007066 0.055312 1N 2dyz -0.036398 -0.006634 0.045699 -0.000073 -0.004996 -0.005365 1N 2dx2y2 0.042375 -0.002078 0.008592 -0.000096 -0.000731 -0.005715 1N 2dxy 0.001646 0.010452 0.000404 0.000031 -0.000215 0.041791 1N 1f0 -0.000098 -0.000015 0.000248 0.000013 0.035572 -0.000218 1N 1f+1 0.000128 -0.000142 -0.000013 -0.000039 -0.001890 -0.007387 1N 1f-1 0.001365 0.000036 -0.000132 -0.000002 0.001148 0.000858 1N 1f+2 0.002347 -0.000053 0.000529 0.000014 -0.000010 0.000114 1N 1f-2 -0.000006 0.000533 0.000089 0.000008 -0.000028 0.000958 1N 1f+3 0.000062 0.000020 0.000018 -0.000643 0.000002 0.000040 1N 1f-3 -0.000005 0.000012 -0.000008 0.000004 -0.000773 0.000019 2O 1s 0.000029 0.000041 -0.000196 -0.000012 -0.009446 -0.000081 2O 2s 0.000073 0.000099 -0.000444 -0.000028 -0.019541 -0.000182 2O 3s -0.000138 -0.000196 0.000066 0.000010 -0.061957 -0.000269 2O 4s 0.000468 0.000357 0.003616 0.000076 0.470607 0.003619 2O 5s -0.008358 -0.006059 0.016039 0.001734 -0.554447 -0.011262 2O 1pz -0.000100 -0.000818 -0.000379 -0.000150 0.060255 -0.003823 2O 1px 0.000660 -0.050360 -0.007391 -0.000694 0.000366 -0.236998 2O 1py 0.018637 0.007450 -0.050864 0.000089 0.004705 0.026542 2O 2pz -0.000419 -0.000934 0.001142 -0.000172 0.338927 -0.006616 2O 2px 0.001019 -0.074467 -0.010949 -0.001167 -0.004536 -0.448531 2O 2py 0.031024 0.011058 -0.075243 0.000138 0.011553 0.050156 2O 3pz -0.004459 -0.001938 0.015467 0.001747 0.924361 0.022662 2O 3px -0.000308 0.099062 0.014077 0.001633 -0.026479 0.942655 2O 3py -0.012796 -0.014756 0.099233 -0.000264 -0.004497 -0.105046 2O 1dz2 0.000028 -0.000037 -0.000220 -0.000028 -0.028134 -0.000525 2O 1dxz 0.000063 -0.002124 -0.000300 -0.000030 0.001158 -0.009199 2O 1dyz 0.001842 0.000323 -0.002144 0.000003 -0.000419 0.001026 2O 1dx2y2 0.000233 0.000029 0.000134 -0.000000 -0.000015 0.000171 2O 1dxy -0.000035 0.000074 0.000060 -0.000001 0.000009 0.000044 2O 2dz2 -0.000166 0.000454 0.000909 0.000064 0.098548 0.000692 2O 2dxz 0.000059 0.011924 0.001772 0.000032 -0.003928 0.009249 2O 2dyz 0.001014 -0.001705 0.011998 -0.000024 0.001841 -0.000917 2O 2dx2y2 0.003527 -0.000574 0.002160 -0.000006 -0.000080 -0.000917 2O 2dxy 0.000049 0.002565 0.000073 0.000036 -0.000087 0.006527 2O 1f0 0.000005 0.000101 0.000082 0.000007 0.014407 0.000201 2O 1f+1 -0.000037 0.001784 0.000262 0.000013 -0.000814 0.001997 2O 1f-1 -0.000853 -0.000261 0.001806 -0.000002 0.000384 -0.000221 2O 1f+2 -0.000104 -0.000074 0.000066 0.000001 0.000010 -0.000070 2O 1f-2 0.000027 0.000149 -0.000045 0.000003 -0.000013 0.000084 2O 1f+3 -0.000003 -0.000001 0.000002 -0.000033 -0.000001 -0.000008 2O 1f-3 0.000001 0.000004 0.000001 0.000000 -0.000032 0.000001 3Cl 1s -0.005870 0.000834 -0.006044 0.000013 0.004855 -0.000411 3Cl 2s -0.004015 0.000531 -0.003842 0.000009 0.002902 -0.000279 3Cl 3s 0.037718 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-0.012928 0.281633 -0.061962 3Cl 5px 0.006329 -0.116329 -0.001172 -0.643621 -0.003637 -0.291832 3Cl 5py 0.423073 -0.099143 0.691870 0.000515 0.036580 -0.009047 3Cl 1dz2 -0.022290 0.011825 -0.085217 -0.000126 -0.062646 0.005002 3Cl 1dxz 0.000582 -0.015560 -0.000158 -0.008975 0.002326 0.031969 3Cl 1dyz 0.042308 0.013316 -0.087026 -0.001982 0.011130 0.000136 3Cl 1dx2y2 -0.007542 0.006067 -0.038326 -0.000166 0.010667 -0.000500 3Cl 1dxy 0.001295 0.022644 0.005048 -0.102064 -0.000043 -0.022485 3Cl 2dz2 -0.086073 0.027612 -0.203940 -0.000457 -0.189825 0.011222 3Cl 2dxz 0.003465 -0.051902 -0.002337 -0.026570 0.006923 0.106917 3Cl 2dyz 0.050292 0.039339 -0.251540 -0.005992 0.006595 -0.000242 3Cl 2dx2y2 0.030217 0.012693 -0.073809 -0.000582 0.030756 -0.004480 3Cl 2dxy 0.004288 0.116929 0.021896 -0.313539 0.000252 -0.045972 3Cl 1f0 -0.000335 0.000557 -0.003404 -0.000090 0.000992 0.000136 3Cl 1f+1 -0.000036 0.001278 0.000206 -0.002161 -0.000036 0.000678 3Cl 1f-1 0.002325 -0.000570 0.003911 0.000065 0.004249 0.000082 3Cl 1f+2 -0.002601 0.000810 -0.004988 -0.000061 0.000184 0.000094 3Cl 1f-2 -0.000198 -0.000026 -0.000129 0.002206 -0.000112 -0.002978 3Cl 1f+3 -0.000161 -0.005411 -0.000912 0.006180 0.000001 -0.001309 3Cl 1f-3 0.004109 -0.000140 0.001356 0.000022 -0.000413 -0.000286 4Cl 1s 0.003108 0.004920 0.003889 -0.000103 0.004855 -0.003171 4Cl 2s 0.002123 0.003125 0.002463 -0.000051 0.002920 -0.002136 4Cl 3s -0.019966 -0.031807 -0.025146 0.000669 -0.031716 0.020573 4Cl 4s 0.059251 0.097251 0.076916 -0.001960 0.104233 -0.058812 4Cl 5s -0.105566 -0.121133 -0.094039 0.000521 -0.108607 -0.027361 4Cl 1pz -0.031160 0.052941 0.041318 0.001557 0.035176 -0.058624 4Cl 1px -0.012518 0.047134 0.039772 0.034010 -0.004817 0.001998 4Cl 1py 0.070921 0.032315 0.019196 -0.059029 -0.001446 0.016534 4Cl 2pz -0.006133 0.007118 0.005570 0.000294 0.010273 -0.014370 4Cl 2px -0.002298 0.007096 0.007093 0.005105 -0.002168 0.001763 4Cl 2py 0.011083 0.006018 0.001759 -0.008555 -0.000885 0.004138 4Cl 3pz 0.010614 -0.005028 -0.003978 -0.000470 -0.027445 0.034366 4Cl 3px 0.003946 -0.007554 -0.010809 -0.005700 0.006937 -0.006130 4Cl 3py -0.012990 -0.009911 0.001265 0.009148 0.003088 -0.009666 4Cl 4pz 0.217910 -0.398213 -0.310860 -0.011115 -0.203712 0.370574 4Cl 4px 0.081079 -0.351164 -0.287565 -0.249859 0.019388 -0.006121 4Cl 4py -0.517495 -0.231005 -0.151066 0.433921 0.002986 -0.111284 4Cl 5pz -0.318161 0.584464 0.459481 0.015337 0.294648 -0.408268 4Cl 5px -0.118536 0.432806 0.414256 0.318798 -0.042240 -0.019925 4Cl 5py 0.664980 0.354095 0.135868 -0.554274 -0.011698 0.181800 4Cl 1dz2 0.011063 0.067340 0.053253 0.000393 -0.063877 0.031219 4Cl 1dxz 0.024225 -0.064884 -0.040662 0.002592 -0.007585 0.003470 4Cl 1dyz 0.007109 -0.024453 -0.035385 -0.009131 -0.007322 -0.017137 4Cl 1dx2y2 0.070633 -0.025878 0.004028 -0.088507 -0.004855 0.011604 4Cl 1dxy -0.045624 -0.020455 -0.028758 0.050965 -0.009384 -0.007708 4Cl 2dz2 0.043097 0.160839 0.128053 0.000751 -0.192358 0.064548 4Cl 2dxz 0.036923 -0.190337 -0.114226 0.008206 0.000601 0.019208 4Cl 2dyz 0.000904 -0.069216 -0.107776 -0.026611 -0.009044 -0.053931 4Cl 2dx2y2 0.203746 -0.086533 0.059430 -0.272660 -0.015263 0.033889 4Cl 2dxy -0.099040 -0.017321 -0.083956 0.156567 -0.027446 0.001289 4Cl 1f0 0.000125 0.002874 0.002160 0.000084 0.000911 0.000650 4Cl 1f+1 0.000279 0.003092 0.001584 0.001104 -0.003625 -0.000723 4Cl 1f-1 0.001461 0.000901 0.002068 -0.001636 -0.002092 -0.000955 4Cl 1f+2 -0.001787 -0.002097 -0.001630 0.001941 0.000136 0.001077 4Cl 1f-2 -0.000441 -0.003588 -0.002654 -0.001133 -0.000171 -0.001501 4Cl 1f+3 -0.005292 0.003259 -0.004288 0.006257 -0.000031 0.000764 4Cl 1f-3 -0.002223 -0.001027 -0.000843 0.000132 -0.000355 -0.001624 5Cl 1s 0.002925 -0.005753 0.002320 0.000097 0.004768 0.003696 5Cl 2s 0.001998 -0.003656 0.001471 0.000051 0.002868 0.002483 5Cl 3s -0.018795 0.037190 -0.014998 -0.000632 -0.031151 -0.023984 5Cl 4s 0.055725 -0.113775 0.045891 0.001796 0.102487 0.068806 5Cl 5s -0.098014 0.141873 -0.056236 -0.000078 -0.108088 0.029477 5Cl 1pz -0.027489 -0.060171 0.023322 -0.000190 0.034385 0.066925 5Cl 1px 0.016198 0.059137 -0.025653 0.034332 0.003285 0.002832 5Cl 1py 0.072023 -0.035841 0.009631 0.058648 -0.001347 -0.013167 5Cl 2pz -0.005400 -0.008053 0.003092 -0.000050 0.010100 0.016470 5Cl 2px 0.002940 0.009257 -0.004945 0.005174 0.001694 0.002027 5Cl 2py 0.011210 -0.006220 0.000058 0.008449 -0.000834 -0.003535 5Cl 3pz 0.009388 0.005527 -0.002007 0.000146 -0.027105 -0.039540 5Cl 3px -0.004831 -0.010792 0.008402 -0.005822 -0.005639 -0.006778 5Cl 3py -0.013083 0.009095 0.003925 -0.008912 0.002954 0.008668 5Cl 4pz 0.192308 0.453018 -0.175990 0.001117 -0.198313 -0.422388 5Cl 4px -0.107960 -0.438016 0.182782 -0.252147 -0.010667 -0.012434 5Cl 4py -0.525367 0.260260 -0.082259 -0.431456 0.002365 0.087236 5Cl 5pz -0.280621 -0.669340 0.260811 -0.002682 0.289602 0.464579 5Cl 5px 0.153828 0.561295 -0.284670 0.322009 0.029765 -0.001622 5Cl 5py 0.676352 -0.372829 0.033685 0.551290 -0.010343 -0.137671 5Cl 1dz2 0.009176 -0.084829 0.033418 -0.000326 -0.062635 -0.036126 5Cl 1dxz -0.019676 -0.066489 0.018376 0.006346 0.011758 0.001824 5Cl 1dyz 0.007772 0.032697 -0.025948 0.011445 -0.007206 0.012062 5Cl 1dx2y2 0.074066 0.027158 0.010836 0.088525 -0.005230 -0.007858 5Cl 1dxy 0.046068 -0.029061 0.023063 0.049570 0.009884 -0.006192 5Cl 2dz2 0.038579 -0.205907 0.081311 -0.000264 -0.190768 -0.074688 5Cl 2dxz -0.027605 -0.196540 0.052396 0.019620 0.012020 0.011203 5Cl 2dyz 0.003174 0.095988 -0.079971 0.034028 -0.008631 0.037584 5Cl 2dx2y2 0.210501 0.076569 0.080708 0.272448 -0.015531 -0.027805 5Cl 2dxy 0.102411 -0.044310 0.079017 0.152433 0.028049 0.006059 5Cl 1f0 0.000169 -0.002878 0.001150 0.000052 0.001294 -0.000828 5Cl 1f+1 -0.000338 0.003963 -0.000855 0.000973 0.003503 -0.000851 5Cl 1f-1 0.001463 -0.001774 0.001854 0.001526 -0.002099 0.000790 5Cl 1f+2 -0.002106 0.001943 -0.001149 -0.002393 -0.000061 -0.000453 5Cl 1f-2 0.000420 -0.004165 0.001437 -0.001216 0.000313 -0.001485 5Cl 1f+3 0.005261 0.001995 0.005025 0.006070 0.000024 0.000532 5Cl 1f-3 -0.002113 0.000914 -0.000480 -0.000265 -0.000352 0.001740 72 73 74 75 76 77 0.38955 0.39991 0.40540 0.41026 0.41042 0.41089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000087 0.006209 -0.000005 -0.000014 -0.000018 -0.000032 0Fe 2s 0.000225 -0.018598 0.000020 0.000035 0.000071 0.000113 0Fe 3s -0.000789 0.051703 -0.000037 -0.000130 -0.000122 -0.000233 0Fe 4s -0.000255 0.063081 -0.000089 -0.000088 -0.000423 -0.000383 0Fe 5s -0.024079 -2.258830 0.002060 0.005251 0.012413 0.017694 0Fe 6s 0.003506 -0.271329 -0.000188 0.000534 0.000322 -0.001410 0Fe 1pz -0.000296 0.044495 -0.000061 0.000542 0.000108 -0.000146 0Fe 1px 0.002408 -0.000874 -0.000197 0.028462 -0.002509 -0.000538 0Fe 1py 0.021572 0.000004 0.000016 -0.001032 -0.027064 -0.034072 0Fe 2pz 0.000820 -0.136246 0.000188 -0.001765 -0.000369 0.000422 0Fe 2px -0.007096 0.002658 0.000667 -0.092121 0.008118 0.001607 0Fe 2py -0.063571 0.000035 -0.000048 0.003453 0.087711 0.107612 0Fe 3pz 0.000785 0.043755 -0.000066 0.001415 0.000463 -0.000089 0Fe 3px -0.000983 -0.000689 -0.000769 0.069445 -0.006092 0.000006 0Fe 3py -0.008729 -0.000291 0.000009 -0.003635 -0.067176 -0.056980 0Fe 1dz2 0.000032 0.111571 -0.000086 -0.003043 -0.001992 -0.001782 0Fe 1dxz 0.006074 -0.004294 0.001041 -0.071439 0.005280 -0.004179 0Fe 1dyz 0.054746 0.002712 0.000031 0.006813 0.069591 0.011331 0Fe 1dx2y2 -0.001075 -0.001068 0.000139 0.000971 -0.051573 -0.093096 0Fe 1dxy -0.001128 0.000148 -0.000318 0.053520 -0.005843 -0.002164 0Fe 2dz2 -0.000217 0.071564 -0.000046 -0.001792 -0.001300 -0.000803 0Fe 2dxz 0.004316 -0.002715 0.000579 -0.040997 0.003151 -0.002593 0Fe 2dyz 0.040436 0.001820 0.000025 0.004052 0.040275 0.000455 0Fe 2dx2y2 -0.010493 -0.000636 0.000105 0.000787 -0.024455 -0.048089 0Fe 2dxy -0.001845 0.000080 -0.000179 0.025387 -0.002905 -0.001112 0Fe 3dz2 0.000342 -0.083370 -0.000067 0.001249 0.001609 -0.001684 0Fe 3dxz -0.006964 0.003048 -0.000177 0.018907 -0.002201 0.002380 0Fe 3dyz -0.074556 -0.002024 -0.000066 -0.002845 -0.021033 0.039339 0Fe 3dx2y2 0.072374 -0.000173 -0.000131 -0.001443 -0.021397 -0.020387 0Fe 3dxy 0.008964 -0.000016 -0.000030 0.022583 -0.001522 -0.000729 0Fe 4pz 0.010812 1.704481 -0.001045 -0.008299 -0.010437 -0.009392 0Fe 4px 0.016381 -0.036020 0.002920 -0.178759 0.015850 -0.003467 0Fe 4py 0.150399 0.019583 0.000208 0.012743 0.177357 0.072517 0Fe 4dz2 0.002353 -0.533144 0.000649 -0.005472 -0.001693 0.001766 0Fe 4dxz -0.017493 0.018700 -0.001617 -0.153281 0.013459 -0.002828 0Fe 4dyz -0.112000 -0.007194 -0.000071 0.010555 0.152889 0.051022 0Fe 4dx2y2 -0.264447 0.001766 0.000072 0.001407 0.006315 0.062674 0Fe 4dxy -0.025678 0.000698 -0.000814 -0.011487 -0.001747 0.001401 0Fe 1f0 0.000157 0.007457 -0.000006 0.000151 0.000038 -0.000122 0Fe 1f+1 0.000036 -0.000363 -0.000029 0.003101 -0.000130 0.000259 0Fe 1f-1 -0.000277 0.000211 -0.000007 -0.000473 -0.003003 0.001649 0Fe 1f+2 0.002592 0.000051 0.000165 0.000205 0.004325 0.001279 0Fe 1f-2 0.000281 -0.000093 0.000129 -0.004227 0.000448 -0.000170 0Fe 1f+3 0.000068 0.000003 -0.006169 -0.000161 0.000124 0.000009 0Fe 1f-3 -0.000037 0.002445 0.000037 -0.000123 -0.000064 -0.000029 1N 1s -0.000419 -0.014811 0.000018 0.000032 0.000080 0.000290 1N 2s -0.000916 -0.043667 0.000051 0.000090 0.000211 0.000741 1N 3s -0.001057 0.254197 -0.000296 -0.000338 -0.000735 -0.002684 1N 4s 0.020841 -1.068087 0.001153 0.001388 0.002573 0.005526 1N 5s 0.004262 1.828203 -0.000771 -0.004323 -0.007595 -0.001916 1N 1pz -0.004164 -0.305003 0.000329 0.000586 0.001565 0.004047 1N 1px 0.003947 0.006812 0.000192 -0.005491 0.000433 0.000271 1N 1py 0.034245 -0.003509 0.000010 0.000059 0.005002 0.011013 1N 2pz -0.016835 -0.380983 0.000229 0.002034 0.002535 0.006142 1N 2px 0.023896 0.008142 0.001075 0.030895 -0.002780 -0.001406 1N 2py 0.209661 -0.005574 0.000079 -0.000289 -0.029132 -0.051554 1N 3pz 0.034358 2.745720 -0.002285 -0.009656 -0.015131 -0.025337 1N 3px -0.030449 -0.060635 -0.001482 -0.139425 0.012557 0.006751 1N 3py -0.269353 0.039341 -0.000962 0.001022 0.129257 0.243304 1N 1dz2 0.000207 -0.038961 0.000043 -0.000040 0.000117 0.000318 1N 1dxz 0.000330 0.001466 0.000048 -0.003021 0.000270 -0.000085 1N 1dyz 0.002965 -0.000758 0.000001 0.000207 0.002987 0.001133 1N 1dx2y2 0.000467 -0.000017 0.000000 0.000118 0.000432 -0.000342 1N 1dxy -0.000007 0.000006 0.000013 -0.000497 -0.000021 -0.000058 1N 2dz2 0.003996 -0.137694 0.000255 0.001625 0.000823 0.003125 1N 2dxz -0.007283 0.005946 -0.000780 0.044049 -0.004113 0.000141 1N 2dyz -0.056084 -0.003821 0.000071 -0.001995 -0.042527 -0.039600 1N 2dx2y2 -0.040367 0.000337 -0.000034 -0.002538 -0.008946 0.021824 1N 2dxy -0.003093 0.000273 -0.000363 0.009222 0.000196 0.002161 1N 1f0 -0.000740 0.008058 -0.000019 0.000058 0.000017 -0.000069 1N 1f+1 0.000824 -0.000471 0.000041 0.000796 -0.000086 0.000053 1N 1f-1 0.007280 0.000243 -0.000007 -0.000056 -0.000833 0.000017 1N 1f+2 -0.001321 0.000017 0.000016 -0.000066 -0.000367 0.000420 1N 1f-2 -0.000371 -0.000002 0.000001 0.000376 -0.000007 0.000031 1N 1f+3 -0.000044 0.000026 -0.000682 -0.000016 -0.000008 0.000012 1N 1f-3 0.000059 -0.000105 0.000005 0.000007 -0.000011 -0.000024 2O 1s 0.000101 0.015036 -0.000018 -0.000035 -0.000072 -0.000180 2O 2s 0.000196 0.037654 -0.000045 -0.000083 -0.000177 -0.000455 2O 3s 0.001074 -0.072538 0.000106 0.000049 0.000247 0.000959 2O 4s -0.006213 -0.237682 0.000177 0.001113 0.001571 0.001664 2O 5s 0.006254 1.969216 -0.002265 -0.004007 -0.008793 -0.018193 2O 1pz -0.002967 -0.390853 0.000482 0.000672 0.001706 0.004677 2O 1px 0.026776 0.007729 0.001492 -0.004975 0.000409 0.000121 2O 1py 0.236484 -0.003816 -0.000264 0.000099 0.003864 0.009101 2O 2pz -0.009379 -0.450424 0.000459 0.001238 0.002408 0.005094 2O 2px 0.050801 0.008202 0.002774 -0.004565 0.000374 0.001389 2O 2py 0.447344 -0.003471 -0.000606 -0.001020 0.001598 0.034726 2O 3pz -0.006674 1.186183 -0.001726 -0.000189 -0.003670 -0.009679 2O 3px -0.106394 -0.022305 -0.006372 0.080171 -0.007020 -0.005512 2O 3py -0.940657 0.007314 0.001630 0.000803 -0.069046 -0.182800 2O 1dz2 0.000310 -0.002685 0.000010 -0.000069 -0.000038 -0.000073 2O 1dxz 0.001020 0.000059 0.000068 -0.001614 0.000142 0.000040 2O 1dyz 0.009182 0.000016 -0.000013 0.000056 0.001498 0.002043 2O 1dx2y2 -0.000303 0.000001 -0.000002 0.000026 -0.000094 0.000070 2O 1dxy -0.000213 0.000001 -0.000001 0.000048 -0.000038 -0.000038 2O 2dz2 -0.001353 0.097491 -0.000165 0.000251 -0.000174 -0.001249 2O 2dxz -0.001136 -0.003676 -0.000112 0.007681 -0.000676 0.000367 2O 2dyz -0.009552 0.001873 -0.000009 -0.000615 -0.007655 -0.001194 2O 2dx2y2 -0.006310 0.000085 -0.000000 -0.000307 -0.000313 0.002856 2O 2dxy -0.000457 -0.000025 -0.000035 0.000428 0.000147 0.000165 2O 1f0 -0.000176 0.002992 -0.000010 0.000068 0.000023 -0.000021 2O 1f+1 -0.000215 -0.000145 -0.000025 0.001062 -0.000092 0.000024 2O 1f-1 -0.002015 0.000070 -0.000000 -0.000079 -0.001042 -0.000391 2O 1f+2 0.000001 0.000002 0.000001 -0.000030 0.000086 -0.000014 2O 1f-2 0.000064 -0.000002 0.000001 -0.000038 0.000041 0.000011 2O 1f+3 0.000001 -0.000003 -0.000004 -0.000001 0.000002 -0.000001 2O 1f-3 -0.000006 -0.000033 0.000000 -0.000001 -0.000000 0.000000 3Cl 1s -0.004204 -0.001759 0.000016 -0.000780 -0.017059 -0.017137 3Cl 2s -0.002812 -0.001014 0.000011 -0.000488 -0.010369 -0.010060 3Cl 3s 0.027286 0.011562 -0.000104 0.005080 0.111370 0.112156 3Cl 4s -0.078549 -0.040504 0.000339 -0.015085 -0.340669 -0.354669 3Cl 5s -0.030171 0.025794 -0.000226 0.004847 0.177894 0.265094 3Cl 1pz -0.073333 0.028845 -0.000415 -0.002231 -0.009478 0.044541 3Cl 1px 0.004118 -0.000642 -0.013111 0.019442 -0.001370 -0.000214 3Cl 1py -0.012401 -0.005757 0.000073 0.001541 0.029238 0.023470 3Cl 2pz -0.017969 0.003942 -0.000107 -0.000527 -0.002174 0.011267 3Cl 2px 0.000909 -0.000099 -0.003370 0.005637 -0.000406 -0.000021 3Cl 2py -0.004573 -0.002091 0.000017 0.000450 0.008216 0.006135 3Cl 3pz 0.043093 -0.003625 0.000260 0.001221 0.004721 -0.027985 3Cl 3px -0.001963 0.000121 0.008265 -0.014878 0.001076 -0.000002 3Cl 3py 0.012919 0.006372 -0.000056 -0.001212 -0.021693 -0.015601 3Cl 4pz 0.462933 -0.220688 0.002646 0.014522 0.063105 -0.282042 3Cl 4px -0.027666 0.004826 0.083048 -0.118876 0.008350 0.001762 3Cl 4py 0.075156 0.028948 -0.000411 -0.009191 -0.179710 -0.151505 3Cl 5pz -0.510349 0.296509 -0.003449 -0.017547 -0.078325 0.363068 3Cl 5px 0.042269 -0.006544 -0.107278 0.183986 -0.013358 -0.002607 3Cl 5py -0.090617 -0.035575 0.000620 0.017505 0.326137 0.251835 3Cl 1dz2 0.039827 0.020576 0.005255 -0.007571 -0.040230 0.118545 3Cl 1dxz -0.004857 -0.000465 0.156910 0.017367 0.004149 -0.007861 3Cl 1dyz 0.006970 0.032890 0.000167 0.008538 0.035373 -0.133232 3Cl 1dx2y2 0.001989 -0.010080 -0.002912 0.016603 0.206366 0.022058 3Cl 1dxy 0.002300 -0.000500 0.007603 0.016503 -0.002967 0.002329 3Cl 2dz2 0.082820 0.085184 0.015615 -0.021955 -0.109470 0.357712 3Cl 2dxz 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-0.001267 -0.002011 4Cl 1f+3 0.001032 -0.000037 -0.001036 -0.000965 -0.001534 -0.001595 4Cl 1f-3 0.001022 -0.000272 0.000043 0.005049 -0.003400 -0.001426 5Cl 1s 0.001602 -0.001363 -0.000204 0.015853 0.007203 0.008440 5Cl 2s 0.001076 -0.000778 -0.000120 0.009610 0.004375 0.004983 5Cl 3s -0.010394 0.008969 0.001332 -0.103506 -0.047022 -0.055223 5Cl 4s 0.029644 -0.032324 -0.004182 0.317065 0.143796 0.174197 5Cl 5s 0.014410 0.020163 0.002919 -0.167896 -0.074681 -0.127242 5Cl 1pz 0.028712 0.027976 -0.000588 0.006933 0.003700 -0.020661 5Cl 1px 0.014563 -0.006505 0.006836 -0.019432 -0.019781 -0.009887 5Cl 1py 0.017299 0.003597 0.010956 0.020675 -0.009262 0.004332 5Cl 2pz 0.007021 0.003785 -0.000194 0.001373 0.000757 -0.005289 5Cl 2px 0.003674 -0.002124 0.001706 -0.005301 -0.005647 -0.002625 5Cl 2py 0.003209 0.001174 0.002708 0.005911 -0.002719 0.001249 5Cl 3pz -0.016765 -0.003221 0.000571 -0.002751 -0.001575 0.013172 5Cl 3px -0.008576 0.006064 -0.004203 0.013986 0.014943 0.006450 5Cl 3py 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0.000328 0Fe 5s 0.006023 -0.000841 0.005516 -0.012176 -0.025027 0.000476 0Fe 6s 0.000508 0.000213 -0.000361 0.000527 -0.017491 0.001533 0Fe 1pz 0.000596 0.000007 0.000893 -0.000093 -0.000510 -0.000486 0Fe 1px 0.032612 0.000549 0.034908 0.018504 -0.001640 -0.024721 0Fe 1py -0.001724 0.000301 -0.018421 0.034997 0.024911 -0.001463 0Fe 2pz -0.001898 -0.000024 -0.002659 0.000284 0.001604 0.001439 0Fe 2px -0.102938 -0.001587 -0.103028 -0.054623 0.004921 0.074183 0Fe 2py 0.005444 -0.000895 0.054376 -0.103313 -0.074799 0.004398 0Fe 3pz 0.001118 0.000019 -0.000295 -0.000135 -0.000818 0.000304 0Fe 3px 0.053869 -0.000592 -0.020387 -0.010707 0.000345 0.005030 0Fe 3py -0.002873 -0.000105 0.010718 -0.020277 -0.004598 0.000237 0Fe 1dz2 -0.000660 -0.000035 -0.001135 -0.000050 -0.001138 -0.000756 0Fe 1dxz -0.010654 -0.000293 -0.024412 -0.012876 -0.001034 -0.022370 0Fe 1dyz 0.002461 -0.000200 0.012397 -0.023683 0.022176 -0.001734 0Fe 1dx2y2 -0.004027 0.000110 0.001728 -0.002061 0.009987 -0.000215 0Fe 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0.020616 3Cl 5s 0.013303 -0.002628 0.260723 -0.494544 0.260963 -0.020484 3Cl 1pz 0.002127 -0.001439 0.002524 -0.003554 0.037321 -0.001629 3Cl 1px 0.000612 -0.070850 0.019608 0.010519 0.001638 0.037791 3Cl 1py 0.001162 -0.000351 0.028391 -0.054341 -0.045656 0.002737 3Cl 2pz 0.000537 -0.000353 0.000407 -0.000516 0.005405 -0.000185 3Cl 2px 0.000040 -0.017195 0.003984 0.002143 0.000353 0.007358 3Cl 2py 0.000295 -0.000097 0.006819 -0.013060 -0.015577 0.000972 3Cl 3pz -0.001331 0.000885 -0.000514 0.000440 -0.007671 0.000129 3Cl 3px 0.000359 0.043012 -0.008006 -0.004322 -0.000805 -0.015446 3Cl 3py -0.000746 0.000261 -0.016382 0.031444 0.047522 -0.003022 3Cl 4pz -0.013531 0.009519 -0.021147 0.030825 -0.295534 0.013351 3Cl 4px -0.009239 0.469532 -0.150798 -0.080746 -0.012020 -0.284052 3Cl 4py -0.007535 0.002305 -0.200794 0.383910 0.257854 -0.014874 3Cl 5pz 0.018026 -0.012168 -0.034603 0.089245 0.411136 -0.016296 3Cl 5px 0.045089 -0.645950 0.428113 0.224005 0.021514 0.485188 3Cl 5py 0.012215 -0.002118 0.180154 -0.346452 -0.348867 0.020530 3Cl 1dz2 0.009308 -0.001449 0.033306 -0.077376 -0.111552 0.005198 3Cl 1dxz 0.098359 -0.023254 -0.146925 -0.073412 0.001113 -0.047930 3Cl 1dyz -0.006390 0.002834 0.004896 -0.006606 -0.089075 0.003549 3Cl 1dx2y2 -0.000921 0.000943 0.002437 0.003648 -0.005486 0.000750 3Cl 1dxy 0.021860 0.142898 0.043940 0.022670 -0.006010 -0.116168 3Cl 2dz2 0.027364 -0.003816 0.096606 -0.221465 -0.240495 0.010597 3Cl 2dxz 0.279616 -0.055784 -0.399251 -0.199329 0.001892 -0.115188 3Cl 2dyz -0.019441 0.006863 0.010729 -0.015412 -0.196228 0.007308 3Cl 2dx2y2 -0.001828 0.002128 0.010431 0.001843 -0.010845 0.001525 3Cl 2dxy 0.039636 0.347836 0.067347 0.034470 -0.015019 -0.287562 3Cl 1f0 -0.000271 -0.000106 -0.000951 0.001220 -0.001562 -0.000044 3Cl 1f+1 -0.001501 -0.002382 -0.004625 -0.002375 -0.000063 -0.002832 3Cl 1f-1 -0.000079 -0.000067 -0.000454 0.000786 -0.005698 0.000332 3Cl 1f+2 -0.000212 0.000053 -0.001418 0.002513 0.001048 0.000130 3Cl 1f-2 0.000019 -0.002314 -0.000496 -0.000193 0.000164 -0.001449 3Cl 1f+3 0.001572 0.000824 0.009220 0.004900 -0.000254 -0.003265 3Cl 1f-3 0.000140 -0.000085 0.001722 -0.003460 -0.002726 0.000149 4Cl 1s -0.013761 0.000156 0.002336 0.003819 0.005768 -0.012004 4Cl 2s -0.008087 0.000125 0.002747 0.004394 0.003613 -0.007521 4Cl 3s 0.090059 -0.000996 -0.014367 -0.023557 -0.038065 0.079222 4Cl 4s -0.285091 0.002109 0.004460 0.010255 0.126742 -0.263667 4Cl 5s 0.214214 0.006486 0.301966 0.472029 -0.112730 0.234850 4Cl 1pz 0.037670 0.001346 0.002405 0.003183 -0.015377 0.033798 4Cl 1px -0.015944 0.034504 -0.019831 -0.051361 -0.000371 0.043422 4Cl 1py -0.008751 -0.062186 -0.031622 -0.015296 -0.040034 0.006177 4Cl 2pz 0.009554 0.000313 0.000472 0.000477 -0.002203 0.004923 4Cl 2px -0.004229 0.008340 -0.005053 -0.012189 -0.002662 0.013643 4Cl 2py -0.002322 -0.015183 -0.006878 -0.004060 -0.009296 0.004073 4Cl 3pz -0.023721 -0.000750 -0.000763 -0.000404 0.003098 -0.007129 4Cl 3px 0.010802 -0.020875 0.012810 0.028913 0.011226 -0.040161 4Cl 3py 0.005650 0.038000 0.015164 0.010550 0.022819 -0.014989 4Cl 4pz -0.238540 -0.009162 -0.019940 -0.027702 0.121652 -0.267103 4Cl 4px 0.101874 -0.228495 0.134705 0.366069 -0.029330 -0.260279 4Cl 4py 0.059197 0.411971 0.234224 0.101888 0.281858 -0.009299 4Cl 5pz 0.307056 0.011148 -0.047829 -0.089200 -0.165768 0.372714 4Cl 5px -0.160328 0.318368 0.014526 -0.417936 0.080462 0.378105 4Cl 5py -0.114008 -0.567217 -0.448860 0.058330 -0.461630 -0.023046 4Cl 1dz2 0.103665 0.002052 0.041013 0.075361 0.048106 -0.100714 4Cl 1dxz 0.123412 0.012580 -0.075577 0.036665 -0.052238 0.061068 4Cl 1dyz 0.012996 -0.016978 0.119468 -0.077900 0.019498 0.055157 4Cl 1dx2y2 -0.016560 0.122700 -0.039780 0.024228 0.088918 0.046598 4Cl 1dxy -0.001085 -0.070583 0.020794 -0.010268 -0.057295 -0.020451 4Cl 2dz2 0.310618 0.005360 0.117971 0.214971 0.104691 -0.218296 4Cl 2dxz 0.361318 0.029620 -0.201895 0.100216 -0.118111 0.133052 4Cl 2dyz 0.043992 -0.039280 0.325368 -0.209807 0.050438 0.125159 4Cl 2dx2y2 -0.043167 0.298268 -0.066861 0.034890 0.219457 0.114857 4Cl 2dxy -0.020298 -0.171907 0.027480 -0.018153 -0.141511 -0.052320 4Cl 1f0 -0.003307 0.000105 -0.001043 -0.001151 0.000427 -0.001305 4Cl 1f+1 0.000837 0.001010 -0.001751 0.002113 -0.003331 0.003684 4Cl 1f-1 0.001497 -0.001930 0.004374 -0.001968 0.001129 0.003404 4Cl 1f+2 0.001716 -0.001939 0.001188 0.001077 0.001316 -0.000246 4Cl 1f-2 0.003161 0.001263 0.001131 0.002183 -0.000360 -0.001098 4Cl 1f+3 -0.000674 0.000733 -0.008761 0.005536 0.002994 0.001549 4Cl 1f-3 0.002361 0.000055 0.002104 0.003201 0.001222 -0.002565 5Cl 1s 0.014598 -0.000099 -0.004398 0.000198 0.007271 0.011190 5Cl 2s 0.008586 -0.000076 -0.005127 0.000213 0.004568 0.007027 5Cl 3s -0.095539 0.000633 0.027080 -0.001232 -0.047974 -0.073837 5Cl 4s 0.302348 -0.001361 -0.009554 0.000959 0.159285 0.245292 5Cl 5s -0.226769 -0.004091 -0.560373 0.021479 -0.138424 -0.215684 5Cl 1pz -0.040511 0.000070 -0.006374 0.000414 -0.019355 -0.029522 5Cl 1px -0.015261 0.035199 -0.052813 0.012299 0.006809 0.044572 5Cl 1py 0.009179 0.061894 0.030866 0.016574 -0.040843 -0.001006 5Cl 2pz -0.010283 0.000011 -0.001160 -0.000003 -0.002634 -0.004047 5Cl 2px -0.004063 0.008517 -0.012739 0.002604 0.004525 0.013418 5Cl 2py 0.002482 0.015082 0.007287 0.003202 -0.009805 -0.002828 5Cl 3pz 0.025471 -0.000060 0.001876 0.000204 0.003299 0.005094 5Cl 3px 0.010394 -0.021312 0.030702 -0.005477 -0.016498 -0.038750 5Cl 3py -0.006088 -0.037696 -0.017349 -0.006151 0.024696 0.011912 5Cl 4pz 0.256953 -0.000266 0.051448 -0.003974 0.154922 0.236570 5Cl 4px 0.097850 -0.233233 0.372603 -0.093478 -0.011164 -0.274146 5Cl 4py -0.061550 -0.410400 -0.219363 -0.129464 0.283305 -0.026987 5Cl 5pz -0.332464 0.001029 0.084488 -0.000834 -0.214832 -0.330506 5Cl 5px -0.158981 0.324970 -0.335204 0.245168 -0.023292 0.402561 5Cl 5py 0.116132 0.567686 0.210459 0.394378 -0.458766 0.084836 5Cl 1dz2 -0.099788 -0.000702 -0.085750 0.002345 0.065784 0.097296 5Cl 1dxz 0.132949 0.006846 -0.006056 -0.082131 0.058688 0.043274 5Cl 1dyz -0.024263 0.012589 -0.003827 -0.141301 0.014483 -0.059506 5Cl 1dx2y2 0.010231 -0.122881 0.002278 0.052261 0.080434 -0.059618 5Cl 1dxy -0.001965 -0.069853 0.003150 0.029631 0.053298 -0.024914 5Cl 2dz2 -0.299934 -0.001954 -0.245223 0.007528 0.143750 0.210920 5Cl 2dxz 0.390296 0.015459 -0.013423 -0.222534 0.133268 0.093019 5Cl 2dyz -0.076932 0.027895 -0.012302 -0.383976 0.039502 -0.136710 5Cl 2dx2y2 0.026400 -0.298837 0.008121 0.089315 0.199001 -0.146818 5Cl 2dxy -0.022089 -0.170189 0.000372 0.051133 0.131343 -0.064110 5Cl 1f0 0.003640 0.000009 0.001685 -0.000071 0.000958 0.001522 5Cl 1f+1 0.000463 0.001109 0.000441 -0.002683 0.003815 0.003065 5Cl 1f-1 -0.001206 0.001929 -0.000685 -0.004693 0.000699 -0.003652 5Cl 1f+2 -0.001827 0.001870 -0.001496 0.000301 0.001173 -0.000300 5Cl 1f-2 0.003553 0.001126 0.002764 -0.000030 0.000032 -0.001073 5Cl 1f+3 -0.000632 0.000734 -0.000525 -0.010389 -0.002689 0.001853 5Cl 1f-3 -0.002319 0.000001 -0.003665 0.000174 0.001613 0.002313 84 85 86 87 88 89 0.54790 0.57139 0.59963 0.60014 0.62429 0.68708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000554 -0.005648 -0.000052 0.000019 0.003389 -0.000129 0Fe 2s -0.001937 0.039072 0.000264 -0.000090 -0.011039 0.000402 0Fe 3s 0.004015 -0.009008 -0.000251 0.000098 0.026958 -0.001065 0Fe 4s -0.003026 -0.294332 -0.001775 0.000537 0.057126 -0.001933 0Fe 5s 0.621954 0.518608 0.010656 -0.007131 -1.191863 0.028749 0Fe 6s 0.972216 -1.306772 -0.009089 0.003064 0.326933 0.000270 0Fe 1pz -0.024326 -0.026765 -0.000500 -0.001020 -0.046393 -0.000504 0Fe 1px 0.000561 0.000477 0.004862 -0.045013 0.000983 -0.001418 0Fe 1py -0.000233 -0.000866 0.044969 0.004821 -0.000462 0.005650 0Fe 2pz 0.065787 0.082335 0.001465 0.002967 0.134261 0.001453 0Fe 2px -0.001519 -0.001474 -0.014199 0.131502 -0.002843 0.003460 0Fe 2py 0.000686 0.002641 -0.131337 -0.014081 0.001316 -0.013884 0Fe 3pz 0.092416 0.003515 0.000697 0.001576 0.086105 0.001028 0Fe 3px -0.002081 -0.000021 -0.006795 0.062666 -0.001845 0.010747 0Fe 3py 0.000381 0.000171 -0.062967 -0.006769 0.001127 -0.041655 0Fe 1dz2 0.082407 0.003746 -0.001148 -0.002765 0.061401 0.001892 0Fe 1dxz -0.002856 -0.000122 0.007724 -0.079483 -0.002326 -0.001150 0Fe 1dyz 0.001679 -0.000843 0.078252 0.009203 0.001381 -0.005137 0Fe 1dx2y2 -0.000449 0.000147 -0.040313 -0.002551 0.000207 -0.079456 0Fe 1dxy -0.000111 0.000104 -0.005302 0.037198 -0.000217 0.021105 0Fe 2dz2 0.059068 0.024362 -0.000955 -0.002388 0.033604 0.003077 0Fe 2dxz -0.002026 -0.000874 0.007201 -0.070217 -0.001407 0.011165 0Fe 2dyz 0.000810 -0.000107 0.069050 0.007707 0.001146 -0.052402 0Fe 2dx2y2 -0.000336 0.000165 -0.019662 -0.000562 -0.000018 -0.071007 0Fe 2dxy -0.000028 0.000031 -0.003048 0.016717 -0.000199 0.020024 0Fe 3dz2 -0.067112 -0.175367 0.002602 0.007195 -0.076122 -0.010900 0Fe 3dxz 0.002115 0.006444 -0.022959 0.210325 0.003560 -0.066614 0Fe 3dyz 0.000467 -0.002756 -0.207301 -0.021698 -0.003817 0.287568 0Fe 3dx2y2 0.000760 -0.000734 -0.000028 -0.004497 0.000130 0.226180 0Fe 3dxy -0.000228 0.000030 0.003394 0.008462 0.000533 -0.066574 0Fe 4pz -1.865459 0.697284 -0.012500 -0.028223 -0.436793 -0.039212 0Fe 4px 0.041135 -0.016202 0.139365 -1.294991 0.010103 -0.215829 0Fe 4py -0.017473 0.000048 1.298486 0.139900 -0.008148 0.839271 0Fe 4dz2 1.714642 0.392722 0.011514 0.022356 -0.505881 0.071758 0Fe 4dxz -0.063357 -0.013013 -0.040845 0.480692 0.013824 0.604467 0Fe 4dyz 0.028214 0.014244 -0.488164 -0.063877 0.007031 -2.473888 0Fe 4dx2y2 -0.001406 -0.001327 0.432885 0.034402 0.004473 -1.107449 0Fe 4dxy 0.001297 0.000042 0.052543 -0.425072 -0.001301 0.352464 0Fe 1f0 0.002601 0.012575 0.000000 -0.000130 0.003129 -0.000197 0Fe 1f+1 -0.000131 -0.000663 0.000196 -0.002448 -0.000150 -0.001131 0Fe 1f-1 0.000123 0.000282 0.002427 0.000329 0.000052 0.004719 0Fe 1f+2 0.000068 -0.000025 -0.002038 -0.000129 -0.000016 0.001605 0Fe 1f-2 -0.000166 0.000124 -0.000264 0.001875 0.000004 -0.000596 0Fe 1f+3 0.000034 -0.000028 -0.000060 0.000034 0.000001 0.000031 0Fe 1f-3 0.005896 -0.005025 -0.000008 0.000065 -0.000220 -0.000089 1N 1s -0.005661 0.026364 0.000092 -0.000030 0.018145 0.000026 1N 2s -0.009562 0.057874 0.000189 -0.000085 0.043598 0.000140 1N 3s -0.061189 -0.038212 -0.000031 0.000683 -0.132837 -0.000719 1N 4s 0.642943 -0.902937 -0.003451 -0.002734 -0.099884 0.001769 1N 5s -3.202562 1.502672 0.004626 -0.006491 1.398030 -0.031833 1N 1pz -0.138304 -0.109948 -0.001844 -0.003230 -0.103497 -0.003656 1N 1px 0.003189 0.002210 0.013317 -0.122629 0.002089 -0.016237 1N 1py -0.002441 0.000036 0.122282 0.012983 -0.001550 0.062079 1N 2pz -0.252697 -0.289144 -0.005121 -0.007539 -0.450366 -0.001891 1N 2px 0.006108 0.005596 0.040819 -0.379839 0.010191 -0.092736 1N 2py -0.003420 -0.003074 0.381689 0.040993 -0.007664 0.360020 1N 3pz -0.642618 1.454960 0.019565 0.054653 0.770730 0.019111 1N 3px 0.010412 -0.027867 -0.223576 2.084928 -0.018533 0.585994 1N 3py -0.007448 0.020388 -2.097336 -0.225816 0.023124 -2.274366 1N 1dz2 0.006977 0.001314 -0.000075 -0.000138 0.007875 -0.000061 1N 1dxz -0.000250 -0.000043 0.000211 -0.001942 -0.000300 -0.000017 1N 1dyz 0.000178 -0.000053 0.001922 0.000219 0.000172 -0.000268 1N 1dx2y2 -0.000024 -0.000004 -0.000395 -0.000024 0.000005 -0.002300 1N 1dxy -0.000005 -0.000002 -0.000080 0.000336 -0.000010 0.000582 1N 2dz2 -0.020723 -0.006288 -0.001870 -0.005898 0.103914 -0.004486 1N 2dxz 0.000860 0.000031 0.015668 -0.127338 -0.004067 -0.022379 1N 2dyz -0.000419 -0.001157 0.130053 0.011998 0.001841 0.074718 1N 2dx2y2 0.000335 -0.000407 0.087503 0.011413 0.000715 -0.124181 1N 2dxy 0.000326 0.000035 0.006345 -0.090083 -0.000014 0.030727 1N 1f0 -0.005170 -0.007872 -0.000115 -0.000014 -0.019367 0.000025 1N 1f+1 0.000289 0.000421 0.000313 -0.002638 0.001082 -0.001823 1N 1f-1 -0.000114 -0.000227 0.002668 0.000281 -0.000603 0.007361 1N 1f+2 0.000020 -0.000011 0.000463 0.000119 -0.000041 0.001738 1N 1f-2 -0.000022 0.000012 -0.000060 -0.000517 0.000073 -0.000795 1N 1f+3 0.000010 0.000037 0.000008 0.000124 0.000015 0.000035 1N 1f-3 0.001090 -0.000285 0.000122 0.000016 -0.001944 0.000009 2O 1s -0.003323 0.004424 0.000043 0.000068 -0.008603 0.000184 2O 2s -0.006511 0.009629 0.000107 0.000156 -0.020488 0.000455 2O 3s -0.008066 0.006564 -0.000148 -0.000230 0.045453 -0.001202 2O 4s 0.203039 -0.178467 -0.000874 -0.001623 0.136879 -0.001045 2O 5s -0.429513 0.734402 -0.001414 0.010321 -0.566497 0.003561 2O 1pz -0.076311 0.011538 0.000200 0.000868 0.018872 -0.002339 2O 1px 0.001677 -0.000235 -0.005853 0.053437 -0.000166 -0.013553 2O 1py -0.000081 -0.000745 -0.052945 -0.005524 -0.000221 0.053302 2O 2pz -0.154372 0.016879 0.001180 0.005532 -0.141638 0.000523 2O 2px 0.003213 -0.000130 -0.022164 0.204046 0.003709 -0.008712 2O 2py -0.000167 -0.001311 -0.203328 -0.021493 -0.002213 0.034982 2O 3pz -0.028656 -0.080462 -0.011644 -0.024252 -0.452503 -0.002041 2O 3px 0.002256 -0.000242 0.129249 -1.198262 0.008845 -0.119677 2O 3py -0.004604 0.000740 1.198565 0.128127 -0.007088 0.460762 2O 1dz2 0.007620 0.002349 0.000129 0.000290 0.008410 0.000070 2O 1dxz -0.000307 -0.000078 -0.000835 0.007812 -0.000323 0.000940 2O 1dyz 0.000170 0.000082 -0.007822 -0.000846 0.000188 -0.003636 2O 1dx2y2 0.000006 -0.000001 0.000416 -0.000133 0.000004 0.000092 2O 1dxy -0.000003 -0.000002 0.000195 -0.000185 -0.000004 0.000074 2O 2dz2 0.014425 -0.013300 0.000495 0.002045 -0.049059 0.001952 2O 2dxz -0.000628 0.000548 -0.003584 0.037310 0.001969 0.001800 2O 2dyz 0.000315 -0.000171 -0.036585 -0.004346 -0.001065 -0.011897 2O 2dx2y2 -0.000004 -0.000092 0.019873 0.001077 0.000167 -0.046871 2O 2dxy 0.000057 0.000009 0.002796 -0.018810 0.000012 0.012752 2O 1f0 -0.001057 -0.003495 -0.000076 -0.000082 -0.007403 0.000161 2O 1f+1 0.000055 0.000189 0.000272 -0.002413 0.000400 -0.000167 2O 1f-1 -0.000052 -0.000095 0.002411 0.000245 -0.000215 0.000376 2O 1f+2 -0.000003 -0.000004 0.000270 0.000108 -0.000002 -0.001376 2O 1f-2 0.000001 0.000004 -0.000046 -0.000384 0.000008 0.000348 2O 1f+3 0.000002 -0.000001 0.000007 -0.000002 0.000002 -0.000032 2O 1f-3 0.000069 -0.000014 -0.000003 -0.000010 -0.000064 0.000027 3Cl 1s 0.010789 -0.016143 -0.015679 -0.001600 0.012139 0.008396 3Cl 2s 0.007271 -0.009320 -0.010493 -0.001069 0.007927 0.004834 3Cl 3s -0.070801 0.107419 0.103602 0.010573 -0.080526 -0.056582 3Cl 4s 0.206294 -0.377881 -0.327680 -0.033547 0.262815 0.213098 3Cl 5s 0.062306 0.478314 0.288228 0.031033 -0.220304 -0.128579 3Cl 1pz -0.027965 0.008246 -0.023355 -0.002186 0.024570 0.026287 3Cl 1px 0.000557 -0.000153 -0.000730 0.011477 -0.000459 -0.007399 3Cl 1py 0.013260 0.019435 -0.024380 -0.002539 0.009235 0.003528 3Cl 2pz -0.005074 -0.001056 -0.007049 -0.000767 0.001318 0.001647 3Cl 2px 0.000117 0.000023 0.000331 -0.001914 -0.000001 -0.000291 3Cl 2py 0.003403 0.002971 -0.010507 -0.001085 0.006972 0.004550 3Cl 3pz 0.010256 0.008066 0.021647 0.002529 0.004756 0.004636 3Cl 3px -0.000271 -0.000158 -0.001823 0.013689 -0.000180 -0.001778 3Cl 3py -0.008742 -0.003212 0.035480 0.003651 -0.027355 -0.018801 3Cl 4pz 0.215922 -0.098656 0.133849 0.010602 -0.244148 -0.293309 3Cl 4px -0.004107 0.001777 0.013444 -0.155395 0.004808 0.079488 3Cl 4py -0.090527 -0.185415 0.111427 0.011763 0.008710 0.020906 3Cl 5pz -0.556297 0.105134 -0.027779 0.006449 0.498726 1.206294 3Cl 5px 0.010071 -0.001451 -0.045904 0.446313 -0.009654 -0.283911 3Cl 5py -0.016637 0.430222 -0.002547 -0.001784 -0.197417 -0.159336 3Cl 1dz2 -0.115566 -0.033287 0.068958 0.003202 -0.084840 -0.101723 3Cl 1dxz 0.005506 0.003613 0.008262 -0.101235 0.000862 -0.016571 3Cl 1dyz 0.091270 -0.077931 -0.056404 -0.008020 -0.118068 -0.123463 3Cl 1dx2y2 0.033184 0.129861 0.022429 0.003932 -0.104854 0.022965 3Cl 1dxy -0.001777 0.000971 0.013221 -0.115891 0.002782 0.040085 3Cl 2dz2 -0.309858 -0.031261 0.130408 0.003634 -0.203772 -0.282387 3Cl 2dxz 0.014243 0.008009 0.022462 -0.251684 0.001921 -0.030338 3Cl 2dyz 0.240543 -0.182053 -0.203673 -0.027006 -0.246040 -0.355258 3Cl 2dx2y2 0.066700 0.359239 0.080117 0.012223 -0.260848 0.047605 3Cl 2dxy -0.004572 0.001956 0.036259 -0.307305 0.005860 0.097521 3Cl 1f0 0.000411 -0.004217 0.009463 0.001034 0.003047 -0.001435 3Cl 1f+1 0.000051 0.000232 -0.000593 0.000757 0.000081 -0.000808 3Cl 1f-1 -0.009149 -0.010342 0.003416 0.000022 -0.009219 0.009562 3Cl 1f+2 0.002493 0.001701 -0.000317 -0.000007 0.007066 -0.007043 3Cl 1f-2 0.000406 0.000340 0.000801 -0.009139 0.000130 -0.004460 3Cl 1f+3 0.000020 0.000017 0.000399 -0.003744 0.000234 -0.001717 3Cl 1f-3 -0.003622 -0.000527 0.000895 -0.000108 0.006956 -0.005072 4Cl 1s 0.011024 -0.016557 0.009074 -0.012583 0.012152 -0.002326 4Cl 2s 0.007437 -0.009574 0.006100 -0.008452 0.007951 -0.001339 4Cl 3s -0.072343 0.110158 -0.059935 0.083130 -0.080602 0.015671 4Cl 4s 0.211087 -0.387027 0.188745 -0.262318 0.262710 -0.058640 4Cl 5s 0.057739 0.486612 -0.162909 0.228232 -0.216892 0.033281 4Cl 1pz -0.028513 0.008882 0.014223 -0.019210 0.024745 -0.007738 4Cl 1px -0.011478 -0.016432 -0.008179 0.020910 -0.008451 -0.012331 4Cl 1py -0.007439 -0.008549 -0.015104 0.003674 -0.004524 0.023410 4Cl 2pz -0.005239 -0.000882 0.004220 -0.005793 0.001195 -0.000395 4Cl 2px -0.002898 -0.002422 -0.006229 0.006858 -0.006241 0.000519 4Cl 2py -0.001810 -0.001229 -0.001662 0.005080 -0.003516 0.001732 4Cl 3pz 0.010683 0.007637 -0.012835 0.017770 0.005134 -0.001638 4Cl 3px 0.007491 0.002237 0.023820 -0.021071 0.024313 -0.007303 4Cl 3py 0.004634 0.000857 0.000593 -0.020955 0.013970 0.002169 4Cl 4pz 0.219952 -0.103442 -0.083040 0.110313 -0.246398 0.086205 4Cl 4px 0.078021 0.158904 -0.002837 -0.126584 -0.004962 0.144598 4Cl 4py 0.051065 0.084783 0.141254 0.036276 -0.006387 -0.240785 4Cl 5pz -0.566815 0.115930 0.025644 -0.027062 0.507518 -0.350074 4Cl 5px 0.017958 -0.371066 0.173976 0.134392 0.169352 -0.532044 4Cl 5py -0.003183 -0.204087 -0.313117 -0.228135 0.102462 0.837539 4Cl 1dz2 -0.114975 -0.033942 -0.043666 0.054164 -0.085810 0.024933 4Cl 1dxz -0.078373 0.071952 -0.068064 0.009118 0.103471 -0.069927 4Cl 1dyz -0.050471 0.035801 0.055946 0.076414 0.057927 0.050390 4Cl 1dx2y2 -0.014508 -0.067337 0.086637 0.049241 0.051319 -0.121089 4Cl 1dxy -0.029146 -0.110729 -0.038281 -0.050376 0.091309 0.076710 4Cl 2dz2 -0.307506 -0.033587 -0.083739 0.101113 -0.206317 0.071097 4Cl 2dxz -0.207154 0.168369 -0.201486 0.067819 0.216957 -0.165716 4Cl 2dyz -0.132976 0.084453 0.121276 0.214134 0.121293 0.085568 4Cl 2dx2y2 -0.028271 -0.185908 0.236671 0.121066 0.128800 -0.293025 4Cl 2dxy -0.058884 -0.308127 -0.090905 -0.147550 0.226769 0.183388 4Cl 1f0 0.000405 -0.004048 -0.005624 0.007779 0.002852 0.000526 4Cl 1f+1 0.008104 0.009133 0.002480 -0.002239 0.007990 0.001597 4Cl 1f-1 0.004461 0.004910 0.000435 -0.001305 0.004523 0.003881 4Cl 1f+2 -0.001458 -0.001292 0.006309 0.004657 -0.003577 0.012846 4Cl 1f-2 -0.001970 -0.001272 -0.003909 -0.002695 -0.005828 -0.010269 4Cl 1f+3 -0.000168 -0.000091 0.002978 0.002365 -0.000225 0.005946 4Cl 1f-3 -0.003775 -0.000702 -0.000808 0.000611 0.006924 0.001185 5Cl 1s 0.010972 -0.016503 0.006221 0.014280 0.012168 -0.006180 5Cl 2s 0.007412 -0.009542 0.004175 0.009594 0.007961 -0.003572 5Cl 3s -0.071996 0.109804 -0.041096 -0.094335 -0.080707 0.041630 5Cl 4s 0.209857 -0.385900 0.129604 0.297639 0.262914 -0.155899 5Cl 5s 0.059606 0.485717 -0.113653 -0.258555 -0.215603 0.090278 5Cl 1pz -0.027978 0.009516 0.009947 0.022472 0.025208 -0.019197 5Cl 1px 0.012636 0.016159 0.003072 0.021185 0.007383 0.008054 5Cl 1py -0.007499 -0.008690 -0.013968 -0.006906 -0.004556 0.017995 5Cl 2pz -0.005108 -0.000747 0.003095 0.006798 0.001420 -0.001268 5Cl 2px 0.003105 0.002494 0.004521 0.007704 0.006216 -0.002481 5Cl 2py -0.001766 -0.001301 -0.000572 -0.005322 -0.003565 0.002422 5Cl 3pz 0.010294 0.007456 -0.009603 -0.020955 0.004250 -0.002950 5Cl 3px -0.007900 -0.002677 -0.018487 -0.024656 -0.024560 0.014232 5Cl 3py 0.004478 0.001057 -0.003747 0.020663 0.014121 -0.003182 5Cl 4pz 0.216547 -0.109588 -0.056094 -0.128595 -0.247395 0.211930 5Cl 4px -0.087044 -0.155010 0.032763 -0.117599 0.015333 -0.122938 5Cl 4py 0.051860 0.085666 0.145220 -0.005009 -0.006458 -0.170418 5Cl 5pz -0.567451 0.130069 0.009844 0.030741 0.503974 -0.865498 5Cl 5px 0.005881 0.366322 -0.199826 0.093428 -0.190835 0.496558 5Cl 5py -0.004585 -0.205911 -0.353035 0.157218 0.104352 0.567153 5Cl 1dz2 -0.108450 -0.039005 -0.026271 -0.060459 -0.093542 0.078296 5Cl 1dxz 0.085636 -0.071738 0.070965 0.027072 -0.094650 0.098674 5Cl 1dyz -0.049192 0.040608 0.072165 -0.065176 0.054599 0.004287 5Cl 1dx2y2 -0.017437 -0.063719 0.092459 -0.031163 0.054796 -0.087190 5Cl 1dxy 0.031497 0.109365 0.044322 -0.038459 -0.094010 -0.066355 5Cl 2dz2 -0.290478 -0.045818 -0.046443 -0.108502 -0.222630 0.217922 5Cl 2dxz 0.227198 -0.172284 0.197999 0.115623 -0.195777 0.259437 5Cl 2dyz -0.130095 0.097519 0.166927 -0.190407 0.113016 -0.030881 5Cl 2dx2y2 -0.036505 -0.176813 0.249345 -0.074444 0.135522 -0.213278 5Cl 2dxy 0.065283 0.305036 0.111222 -0.117301 -0.232683 -0.153090 5Cl 1f0 -0.000370 -0.004963 -0.004050 -0.009068 0.001973 0.000645 5Cl 1f+1 -0.008181 -0.008716 -0.001086 -0.002043 -0.008391 -0.005179 5Cl 1f-1 0.004620 0.005028 0.000438 0.001281 0.004890 0.006002 5Cl 1f+2 -0.000910 -0.000691 0.007412 -0.003147 -0.002992 0.008176 5Cl 1f-2 0.001825 0.001002 0.004314 -0.001903 0.005100 0.010239 5Cl 1f+3 0.000079 0.000043 -0.003058 0.001532 0.000093 -0.003945 5Cl 1f-3 -0.003661 -0.000617 -0.000391 -0.000882 0.007161 0.004270 90 91 92 93 94 95 0.68786 0.72827 0.84061 0.84083 0.88836 0.88888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000056 -0.014358 0.000023 0.000032 0.002230 0.001974 0Fe 2s -0.000198 0.056385 -0.000152 -0.000261 -0.009309 -0.008255 0Fe 3s 0.000423 -0.098575 0.000049 -0.000013 0.014511 0.012819 0Fe 4s 0.001135 -0.386052 0.001329 0.002679 0.067945 0.060274 0Fe 5s -0.014899 6.732621 -0.031108 -0.052685 -1.819825 -1.606573 0Fe 6s 0.001796 0.217638 0.000985 0.001487 0.115108 0.103645 0Fe 1pz 0.000011 -0.029377 -0.000252 0.000190 -0.004267 -0.004254 0Fe 1px -0.005729 0.000590 -0.012985 0.004799 0.019726 0.000340 0Fe 1py -0.001546 -0.000262 -0.004895 -0.013163 -0.000999 0.019746 0Fe 2pz -0.000087 0.092372 0.000779 -0.000567 0.013365 0.013394 0Fe 2px 0.014105 -0.001854 0.040039 -0.014802 -0.064557 -0.001099 0Fe 2py 0.003860 0.000789 0.015121 0.040677 0.003278 -0.064651 0Fe 3pz 0.000652 -0.000487 0.000279 -0.000701 0.002251 0.001522 0Fe 3px 0.041922 0.000035 0.016207 -0.005913 0.019535 0.000190 0Fe 3py 0.010698 0.000449 0.005799 0.015479 -0.001079 0.019691 0Fe 1dz2 -0.000381 0.161925 -0.007024 0.008453 -0.001331 0.005567 0Fe 1dxz 0.002583 -0.005585 -0.250256 0.093833 -0.127796 -0.007823 0Fe 1dyz 0.003160 0.002736 -0.091196 -0.250235 0.001189 -0.136300 0Fe 1dx2y2 0.020902 0.000809 0.027683 0.056340 0.013433 -0.258704 0Fe 1dxy 0.080117 0.000183 0.053466 -0.014195 -0.260538 0.000739 0Fe 2dz2 0.001168 0.110162 -0.005773 0.007528 0.005253 0.011186 0Fe 2dxz 0.049780 -0.003711 -0.212608 0.078975 -0.124634 -0.007909 0Fe 2dyz 0.015197 0.002020 -0.078158 -0.212513 0.001001 -0.132943 0Fe 2dx2y2 0.017632 0.000857 0.012820 0.019123 0.013572 -0.261608 0Fe 2dxy 0.072032 0.000222 0.016347 -0.001120 -0.263527 0.000606 0Fe 3dz2 -0.008486 0.185424 0.016966 -0.027551 -0.084751 -0.098891 0Fe 3dxz -0.279290 -0.007594 0.673238 -0.248194 0.465829 0.030998 0Fe 3dyz -0.079558 0.003183 0.249418 0.673555 -0.005321 0.493487 0Fe 3dx2y2 -0.053649 -0.002369 -0.012943 0.013205 -0.049853 0.955199 0Fe 3dxy -0.230039 -0.000974 0.022555 -0.024467 0.962465 -0.002280 0Fe 4pz -0.004901 -5.162242 0.007065 0.049869 0.968493 0.842223 0Fe 4px -0.847271 0.107779 -0.641830 0.235955 0.384419 -0.012592 0Fe 4py -0.217720 -0.066707 -0.238670 -0.642061 -0.007111 0.417976 0Fe 4dz2 0.074287 1.041146 -0.035698 0.031138 -0.135993 -0.121368 0Fe 4dxz 2.458766 -0.034108 -1.128805 0.422926 -0.003799 -0.018657 0Fe 4dyz 0.665045 0.039501 -0.409981 -1.119558 -0.019830 -0.038386 0Fe 4dx2y2 0.238220 0.007727 0.111023 0.218978 0.042991 -1.008472 0Fe 4dxy 1.129863 0.000410 0.205279 -0.050609 -1.005159 -0.006608 0Fe 1f0 -0.000204 -0.004804 -0.000247 0.000348 0.000875 0.000896 0Fe 1f+1 -0.004641 0.000261 -0.006643 0.002370 -0.002026 -0.000245 0Fe 1f-1 -0.001283 -0.000164 -0.002565 -0.006713 -0.000028 -0.002127 0Fe 1f+2 -0.000263 -0.000090 -0.000508 -0.002038 0.000293 -0.004678 0Fe 1f-2 -0.001623 0.000154 -0.002201 0.001076 -0.004898 -0.000011 0Fe 1f+3 -0.000025 -0.000030 -0.000045 -0.000033 -0.000026 -0.000111 0Fe 1f-3 -0.000013 -0.005261 -0.000033 0.000087 0.001292 0.001363 1N 1s 0.000018 -0.025098 0.000090 0.000220 0.004784 0.004216 1N 2s 0.000024 -0.053381 0.000217 0.000569 0.010620 0.009380 1N 3s -0.000031 0.156455 0.000036 -0.001943 0.007505 0.006651 1N 4s -0.001014 0.629575 -0.007806 -0.006621 -0.421541 -0.371939 1N 5s 0.022068 -8.889042 -0.002410 0.028595 -0.246023 -0.217176 1N 1pz -0.000497 -0.246551 0.002420 -0.002806 0.003571 0.003597 1N 1px -0.063974 0.005443 0.158242 -0.058528 -0.005178 0.000120 1N 1py -0.016109 -0.003444 0.058468 0.157871 0.000198 -0.005660 1N 2pz -0.008395 0.913937 0.004676 -0.003678 0.046571 0.042695 1N 2px -0.362121 -0.020415 0.167946 -0.062166 -0.004316 -0.001001 1N 2py -0.093099 0.007637 0.062009 0.167267 0.000508 -0.002402 1N 3pz 0.047670 -4.994606 0.027943 0.069347 2.347322 2.064292 1N 3px 2.289196 0.106424 -0.733686 0.270259 0.127260 -0.043352 1N 3py 0.588523 -0.038877 -0.268759 -0.725422 0.020438 0.206028 1N 1dz2 -0.000005 -0.001861 -0.000681 0.000592 -0.002771 -0.001921 1N 1dxz 0.000147 0.000164 -0.020571 0.007642 -0.009203 -0.000013 1N 1dyz 0.000112 -0.000056 -0.007594 -0.020616 0.000424 -0.009523 1N 1dx2y2 0.000582 0.000012 0.001118 0.001731 0.000098 0.002082 1N 1dxy 0.002211 0.000006 0.001557 -0.000081 0.001519 0.000225 1N 2dz2 -0.001482 -0.526717 -0.006940 0.008419 -0.037530 -0.028911 1N 2dxz -0.076991 0.020930 -0.199573 0.073918 -0.092620 0.008667 1N 2dyz -0.016662 -0.011668 -0.073734 -0.200136 0.012725 -0.084899 1N 2dx2y2 0.034405 0.000554 0.005076 0.003362 -0.016319 0.431312 1N 2dxy 0.121240 0.000196 0.004582 0.003062 0.431284 0.005111 1N 1f0 -0.000431 0.060452 0.000331 -0.000331 0.003025 0.002569 1N 1f+1 -0.007304 -0.003345 0.005115 -0.001949 0.002642 0.000001 1N 1f-1 -0.001996 0.001709 0.001817 0.005061 -0.000018 0.002964 1N 1f+2 -0.000207 0.000006 -0.000758 -0.001529 -0.000168 0.002042 1N 1f-2 -0.001949 -0.000059 -0.001445 0.000348 0.001842 -0.000079 1N 1f+3 0.000041 -0.000019 -0.000007 -0.000043 0.000034 0.000112 1N 1f-3 -0.000084 -0.000211 -0.000034 0.000023 0.000231 0.000144 2O 1s -0.000083 0.030638 0.000163 0.000056 0.008429 0.007404 2O 2s -0.000193 0.075948 0.000340 0.000073 0.017108 0.015026 2O 3s 0.000293 -0.217988 0.000320 0.001144 0.030069 0.026323 2O 4s 0.001750 -0.089085 -0.009565 -0.009503 -0.579055 -0.508499 2O 5s -0.009128 0.665642 0.049583 0.044812 2.866769 2.527981 2O 1pz -0.000551 -0.216697 -0.000671 0.001823 0.023009 0.020995 2O 1px -0.052844 0.004967 -0.045351 0.016752 -0.017394 -0.000863 2O 1py -0.013776 -0.003000 -0.016847 -0.045598 0.001018 -0.016737 2O 2pz -0.001267 0.325683 0.000464 0.001890 0.083805 0.075585 2O 2px -0.033103 -0.007520 -0.072277 0.026782 -0.013553 -0.002153 2O 2py -0.008967 0.003797 -0.026724 -0.072483 0.001369 -0.010644 2O 3pz -0.013505 1.287833 0.014458 0.006012 0.719994 0.638859 2O 3px -0.470770 -0.026025 0.097159 -0.036395 -0.146026 -0.016408 2O 3py -0.119850 0.010036 0.035955 0.096269 0.014818 -0.124794 2O 1dz2 0.000145 -0.009921 0.000132 -0.000278 -0.003912 -0.003616 2O 1dxz 0.003688 0.000354 0.006303 -0.002337 0.003056 0.000266 2O 1dyz 0.000949 -0.000165 0.002325 0.006322 -0.000153 0.002933 2O 1dx2y2 -0.000112 -0.000003 -0.000280 -0.000291 -0.000183 0.002726 2O 1dxy -0.000053 0.000003 -0.000230 -0.000075 0.002819 -0.000043 2O 2dz2 -0.000177 0.282030 0.002553 -0.002743 0.013688 0.009828 2O 2dxz 0.012096 -0.011311 0.064908 -0.023666 0.045809 0.002400 2O 2dyz 0.004260 0.006125 0.024413 0.065180 -0.000119 0.049718 2O 2dx2y2 0.011924 0.000422 0.002077 0.010506 -0.004818 0.088095 2O 2dxy 0.046526 -0.000127 0.011468 -0.006019 0.089821 -0.000448 2O 1f0 -0.000075 0.031568 0.000092 -0.000087 0.001193 0.001189 2O 1f+1 -0.000435 -0.001738 0.000865 -0.000297 -0.001307 -0.000023 2O 1f-1 -0.000050 0.000909 0.000347 0.000863 0.000160 -0.001129 2O 1f+2 0.000373 0.000031 0.000105 0.000386 -0.000046 0.002086 2O 1f-2 0.001355 -0.000032 0.000405 -0.000190 0.002027 0.000056 2O 1f+3 0.000029 -0.000007 0.000011 0.000007 0.000028 0.000056 2O 1f-3 0.000033 0.000013 0.000009 -0.000012 0.000066 -0.000024 3Cl 1s -0.002125 -0.005167 -0.018184 -0.048630 -0.002429 0.022196 3Cl 2s -0.001222 -0.004174 -0.010434 -0.027917 -0.001132 0.012895 3Cl 3s 0.014326 0.034017 0.124129 0.331964 0.016830 -0.151918 3Cl 4s -0.054054 -0.096953 -0.489916 -1.310086 -0.074349 0.600234 3Cl 5s 0.031563 0.080971 0.671762 1.795109 0.117637 -0.973553 3Cl 1pz -0.007310 -0.031978 0.000936 0.003200 0.000028 0.008772 3Cl 1px -0.026238 0.000636 -0.008607 0.003046 0.031332 0.000198 3Cl 1py -0.000802 -0.006364 -0.013148 -0.035367 0.001147 0.006946 3Cl 2pz -0.000419 -0.010864 0.001680 0.004938 -0.000377 0.002207 3Cl 2px -0.001083 0.000224 -0.005668 0.001968 0.018586 0.000166 3Cl 2py -0.001136 -0.001980 -0.002876 -0.007809 0.001840 -0.004985 3Cl 3pz -0.001449 0.037138 -0.007250 -0.021126 0.001617 -0.008467 3Cl 3px -0.006052 -0.000764 0.022014 -0.007618 -0.074041 -0.000668 3Cl 3py 0.004744 0.007431 0.008622 0.023531 -0.008013 0.023239 3Cl 4pz 0.081879 0.172426 0.011355 0.028722 -0.003950 -0.038792 3Cl 4px 0.280122 -0.003381 0.020140 -0.007591 -0.082808 -0.000275 3Cl 4py -0.006125 0.024844 0.099143 0.265816 0.013739 -0.105366 3Cl 5pz -0.335291 -0.126055 0.010404 0.025860 -0.031739 0.119400 3Cl 5px -0.989059 0.001733 0.052774 -0.022286 0.327420 0.001737 3Cl 5py 0.043596 -0.006138 -0.291447 -0.779385 -0.070096 0.214002 3Cl 1dz2 0.023247 0.018363 -0.006400 -0.020992 -0.009272 0.036471 3Cl 1dxz -0.079726 -0.001367 0.034897 -0.013850 -0.006266 0.000042 3Cl 1dyz 0.035501 -0.057659 0.028619 0.078082 0.010180 0.030036 3Cl 1dx2y2 -0.003706 -0.016808 -0.030498 -0.078757 -0.015576 0.060599 3Cl 1dxy 0.143769 0.001359 -0.016504 0.004587 0.077275 0.000162 3Cl 2dz2 0.067075 -0.054799 0.001573 -0.001959 -0.006100 0.012435 3Cl 2dxz -0.159390 0.000694 0.058609 -0.022454 0.012017 0.000094 3Cl 2dyz 0.100615 -0.215034 0.023590 0.067461 0.023965 0.125437 3Cl 2dx2y2 -0.007776 -0.019878 -0.014174 -0.033048 -0.017312 -0.002095 3Cl 2dxy 0.344961 0.004778 -0.053469 0.018473 0.146478 -0.000747 3Cl 1f0 0.000233 0.020522 -0.002463 -0.005904 -0.003108 -0.000391 3Cl 1f+1 -0.002480 -0.000797 -0.004479 0.001200 -0.009640 -0.000206 3Cl 1f-1 -0.003093 0.000847 0.007011 0.019210 -0.004105 0.030657 3Cl 1f+2 0.002002 0.008184 -0.008359 -0.022459 -0.001097 -0.005380 3Cl 1f-2 -0.016657 -0.000301 -0.002672 0.000281 0.022934 -0.000415 3Cl 1f+3 -0.005757 0.000236 0.004881 -0.002451 0.053006 0.000460 3Cl 1f-3 0.000912 0.007259 0.000741 0.002157 0.002114 -0.010326 4Cl 1s 0.008537 -0.004843 0.051207 0.008639 -0.021110 -0.013076 4Cl 2s 0.004945 -0.003968 0.029368 0.004965 -0.011793 -0.007228 4Cl 3s -0.057512 0.031838 -0.349553 -0.058967 0.144816 0.089764 4Cl 4s 0.215616 -0.089410 1.379671 0.232589 -0.585106 -0.365039 4Cl 5s -0.127042 0.076399 -1.891793 -0.319163 0.942910 0.588256 4Cl 1pz 0.026174 -0.031936 -0.003323 -0.000185 -0.007268 -0.005287 4Cl 1px -0.007404 0.005534 -0.032881 -0.000925 0.011519 -0.012200 4Cl 1py 0.004973 0.002110 -0.017400 -0.010926 -0.013058 0.024182 4Cl 2pz 0.001641 -0.011088 -0.005211 -0.000671 -0.002687 -0.002328 4Cl 2px -0.004217 0.001660 -0.007614 0.001745 -0.000902 -0.012116 4Cl 2py -0.001833 0.000615 -0.003282 -0.005734 -0.012241 0.011613 4Cl 3pz 0.004456 0.038023 0.022263 0.002983 0.010614 0.009248 4Cl 3px 0.015674 -0.006266 0.023298 -0.007784 0.006880 0.050313 4Cl 3py 0.010351 -0.002492 0.009276 0.021706 0.050623 -0.045098 4Cl 4pz -0.291051 0.169444 -0.030366 -0.006660 0.024672 0.015835 4Cl 4px 0.026954 -0.021945 0.243533 0.029691 -0.112877 -0.020633 4Cl 4py -0.081438 -0.006059 0.136529 0.042274 -0.013226 -0.093682 4Cl 5pz 1.195363 -0.113194 -0.029991 -0.004058 -0.150020 -0.108103 4Cl 5px -0.014876 0.008809 -0.704914 -0.145661 0.334019 0.022116 4Cl 5py 0.335940 -0.005361 -0.419953 -0.021631 -0.014759 0.335270 4Cl 1dz2 -0.100348 0.017180 0.021973 0.002026 -0.043237 -0.027674 4Cl 1dxz 0.096044 0.051304 0.074094 -0.006664 0.004824 0.006149 4Cl 1dyz 0.076010 0.029671 0.034128 0.038354 0.006676 -0.002611 4Cl 1dx2y2 -0.048423 0.008226 -0.040436 -0.021417 0.000358 0.082695 4Cl 1dxy 0.000858 0.014334 -0.072299 -0.004363 0.084636 0.007746 4Cl 2dz2 -0.279171 -0.058440 0.002516 -0.002105 -0.019972 -0.014798 4Cl 2dxz 0.286206 0.190963 0.065145 -0.021740 0.054548 0.022586 4Cl 2dyz 0.202798 0.106890 0.024656 0.058138 0.023643 0.025189 4Cl 2dx2y2 -0.113112 0.007984 -0.011212 -0.051328 -0.055102 0.121174 4Cl 2dxy 0.009915 0.018471 -0.033784 0.021986 0.064295 -0.044398 4Cl 1f0 -0.001582 0.020506 0.005863 0.001189 -0.004290 -0.002677 4Cl 1f+1 -0.008677 -0.001235 0.017758 0.005262 0.024130 0.022205 4Cl 1f-1 -0.003921 0.000136 0.010622 -0.002180 0.019664 0.002575 4Cl 1f+2 0.007715 -0.004103 -0.011761 -0.004444 -0.012981 0.015061 4Cl 1f-2 0.003811 -0.007113 -0.019925 -0.001956 0.003761 -0.012458 4Cl 1f+3 0.001620 -0.000118 -0.001974 0.005240 -0.028431 0.046056 4Cl 1f-3 -0.005416 0.007137 -0.002264 -0.000346 0.011475 0.006391 5Cl 1s -0.006288 -0.004798 -0.033114 0.040050 0.019301 -0.012733 5Cl 2s -0.003646 -0.003945 -0.018980 0.022979 0.011281 -0.007035 5Cl 3s 0.042355 0.031533 0.226052 -0.273396 -0.132037 0.087416 5Cl 4s -0.158667 -0.088237 -0.892480 1.078971 0.519405 -0.355656 5Cl 5s 0.091652 0.074693 1.223799 -1.479468 -0.842619 0.572350 5Cl 1pz -0.019441 -0.032185 0.001337 -0.001354 0.007883 -0.004593 5Cl 1px -0.011761 -0.004098 -0.024341 0.022247 0.012721 0.012694 5Cl 1py -0.015568 0.002096 0.005950 -0.019694 0.009318 0.024452 5Cl 2pz -0.001315 -0.011117 0.003270 -0.003841 0.001557 -0.001721 5Cl 2px -0.003389 -0.001131 -0.007091 0.003842 0.000791 0.012216 5Cl 2py 0.000814 0.000585 -0.001355 -0.006428 0.009570 0.011814 5Cl 3pz -0.002869 0.038134 -0.014127 0.016682 -0.005741 0.006763 5Cl 3px 0.010212 0.004462 0.023508 -0.010110 -0.000659 -0.050651 5Cl 3py -0.010232 -0.002427 0.007526 0.022253 -0.039520 -0.045939 5Cl 4pz 0.215002 0.170900 0.026109 -0.033055 -0.039031 0.016300 5Cl 4px 0.086334 0.014405 0.163491 -0.180208 -0.097383 0.017740 5Cl 4py 0.187036 -0.005877 -0.075910 0.122258 0.013142 -0.093884 5Cl 5pz -0.882078 -0.116118 0.000511 0.001962 0.105287 -0.106328 5Cl 5px -0.238902 -0.003183 -0.438284 0.571131 0.223713 -0.011617 5Cl 5py -0.699761 -0.006637 0.304577 -0.293084 0.042662 0.336721 5Cl 1dz2 0.078702 0.013633 -0.010642 0.012690 0.032021 -0.026889 5Cl 1dxz 0.047950 -0.051875 0.062286 -0.046218 0.020232 -0.000061 5Cl 1dyz -0.089370 0.028924 -0.003177 0.053646 -0.013659 -0.003223 5Cl 1dx2y2 0.099511 0.010363 0.013328 -0.040109 0.005868 0.082908 5Cl 1dxy 0.040716 -0.015567 -0.052031 0.048785 0.062910 -0.006603 5Cl 2dz2 0.221235 -0.071792 0.001145 -0.001754 0.016331 -0.015562 5Cl 2dxz 0.162811 -0.185042 0.062630 -0.027604 0.104395 -0.014144 5Cl 2dyz -0.214501 0.106002 0.017324 0.060049 -0.051372 0.026450 5Cl 2dx2y2 0.235174 0.015993 -0.028206 -0.044834 0.059606 0.123770 5Cl 2dxy 0.104384 -0.022989 -0.041037 0.003380 0.031522 0.043675 5Cl 1f0 0.000360 0.020531 -0.002512 0.002950 0.001438 -0.004796 5Cl 1f+1 -0.007721 -0.001193 0.010618 -0.016620 0.020745 -0.020062 5Cl 1f-1 0.001510 0.000617 -0.010402 0.006275 -0.016576 0.003001 5Cl 1f+2 -0.012754 -0.004151 0.005462 -0.009780 0.011761 0.019314 5Cl 1f-2 -0.001894 0.006762 -0.013101 0.014082 0.003305 0.011910 5Cl 1f+3 0.003761 -0.000026 -0.004489 -0.003322 -0.023776 -0.045702 5Cl 1f-3 0.004038 0.007514 0.000897 -0.000995 -0.008889 0.007248 96 97 98 99 100 101 0.88992 0.94133 0.94149 0.95987 1.19080 1.19099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.011307 0.000041 0.000008 -0.015291 0.000053 0.000068 0Fe 2s 0.047041 -0.000151 -0.000023 0.050868 0.000195 0.000251 0Fe 3s -0.073851 0.000304 0.000073 -0.122146 0.001041 0.001322 0Fe 4s -0.343071 0.001088 0.000232 -0.318069 -0.004875 -0.006466 0Fe 5s 9.169838 -0.027822 -0.011363 0.938389 0.096558 0.128861 0Fe 6s -0.577788 0.001085 0.000633 1.081966 -0.003222 -0.004313 0Fe 1pz 0.023839 -0.000130 -0.000008 0.010526 0.000169 0.001815 0Fe 1px 0.003259 -0.000451 0.000034 -0.000182 -0.032192 0.047714 0Fe 1py 0.003655 -0.000087 0.000456 0.000149 -0.047706 -0.032136 0Fe 2pz -0.075016 0.000238 -0.000109 -0.031111 -0.000639 -0.006029 0Fe 2px -0.010775 -0.007491 -0.000658 0.000529 0.104840 -0.155356 0Fe 2py -0.011969 -0.000247 0.007528 -0.000480 0.155352 0.104648 0Fe 3pz -0.008726 0.001989 0.001500 -0.001302 0.003045 0.004084 0Fe 3px 0.004378 0.103473 0.006382 0.000038 0.000445 -0.001293 0Fe 3py 0.003674 0.006094 -0.104084 0.000354 0.000766 0.000622 0Fe 1dz2 -0.017679 0.003801 0.002340 -0.112155 -0.002271 -0.010051 0Fe 1dxz -0.026568 0.107217 0.005029 0.004148 0.079623 -0.125382 0Fe 1dyz -0.025151 0.008021 -0.107452 -0.002021 0.117012 0.083763 0Fe 1dx2y2 -0.042560 0.002748 -0.074188 -0.000010 -0.178239 -0.114995 0Fe 1dxy -0.051384 0.078172 0.007493 0.000202 -0.117977 0.171921 0Fe 2dz2 -0.050040 0.004304 0.002712 -0.098456 -0.004165 -0.014331 0Fe 2dxz -0.024676 0.116897 0.006741 0.003636 0.101924 -0.159512 0Fe 2dyz -0.024968 0.007440 -0.116432 -0.001567 0.149941 0.106861 0Fe 2dx2y2 -0.043022 -0.000753 -0.023217 -0.000082 -0.214787 -0.138226 0Fe 2dxy -0.052204 0.027671 0.004279 0.000151 -0.142234 0.206847 0Fe 3dz2 0.516399 -0.018105 -0.011567 0.471813 0.032894 0.089119 0Fe 3dxz 0.079979 -0.454325 -0.028391 -0.017398 -0.522291 0.815132 0Fe 3dyz 0.099292 -0.026634 0.450722 0.007934 -0.768045 -0.546417 0Fe 3dx2y2 0.157575 0.009408 -0.009368 0.000358 1.074662 0.691243 0Fe 3dxy 0.191294 -0.008378 -0.009992 -0.000612 0.711692 -1.034350 0Fe 4pz -4.835152 -0.002110 -0.003156 0.629593 -0.106454 -0.089257 0Fe 4px 0.174644 -0.851422 -0.051049 -0.011740 -1.084996 1.619375 0Fe 4py 0.009224 -0.051693 0.855905 0.005842 -1.611779 -1.087868 0Fe 4dz2 0.685740 -0.011678 -0.007391 -0.397725 0.011527 0.003521 0Fe 4dxz -0.031136 -0.285283 -0.005889 0.014338 0.135699 -0.201521 0Fe 4dyz -0.001402 -0.028848 0.305846 -0.011779 0.199321 0.133133 0Fe 4dx2y2 -0.167177 -0.028183 0.523199 -0.002110 0.039413 0.033177 0Fe 4dxy -0.202538 -0.522806 -0.040191 0.001269 0.027740 -0.052983 0Fe 1f0 -0.004958 0.000204 0.000137 0.014905 0.000182 0.000917 0Fe 1f+1 -0.000164 0.003946 0.000632 -0.000783 -0.006278 0.008036 0Fe 1f-1 -0.000549 -0.000180 -0.003482 0.000444 -0.009647 -0.005669 0Fe 1f+2 -0.000885 -0.000909 0.012109 -0.000147 -0.014010 -0.009748 0Fe 1f-2 -0.000806 -0.011920 -0.000679 0.000242 -0.009418 0.014817 0Fe 1f+3 -0.000072 -0.000179 0.000298 -0.000061 -0.000423 -0.000115 0Fe 1f-3 -0.007225 -0.000276 -0.000186 -0.009622 0.000228 0.000870 1N 1s -0.024225 0.000092 0.000008 0.007080 -0.000261 -0.000325 1N 2s -0.053906 0.000221 0.000001 0.014567 -0.000933 -0.001188 1N 3s -0.033531 -0.000418 -0.000130 0.119103 0.010748 0.014674 1N 4s 2.109641 -0.004853 -0.000735 -0.872385 -0.021076 -0.030660 1N 5s 1.197866 0.000782 0.001829 -2.967643 -0.099158 -0.131862 1N 1pz -0.019598 0.000289 0.000246 -0.115032 -0.001392 -0.001880 1N 1px -0.000523 0.002845 0.000043 0.002572 -0.001091 0.001659 1N 1py -0.001033 0.000099 -0.002973 -0.001042 -0.001789 -0.001291 1N 2pz -0.226804 0.000574 -0.001242 0.189551 0.001894 0.006448 1N 2px 0.004607 0.021911 0.001770 -0.004455 -0.046918 0.069666 1N 2py -0.002786 0.001220 -0.022470 0.002424 -0.069508 -0.046777 1N 3pz -11.783837 0.028621 0.011933 2.337112 -0.090946 -0.129940 1N 3px 0.295345 -0.246842 -0.016552 -0.052971 0.204409 -0.302027 1N 3py -0.109886 -0.013253 0.249215 0.024445 0.295055 0.200129 1N 1dz2 0.012054 0.000274 0.000140 0.006550 0.000474 -0.000038 1N 1dxz -0.002326 0.007989 0.000344 -0.000223 0.007900 -0.011930 1N 1dyz -0.001407 0.000534 -0.007981 0.000176 0.011620 0.007922 1N 1dx2y2 0.000422 0.000168 -0.004835 -0.000017 -0.003319 -0.001856 1N 1dxy 0.000364 0.004505 0.000471 -0.000003 -0.002104 0.002654 1N 2dz2 0.165572 0.005767 0.004678 -0.337413 -0.013183 -0.015589 1N 2dxz -0.024371 0.158587 -0.005784 0.013036 -0.044660 0.057163 1N 2dyz -0.009632 0.025727 -0.171222 -0.006587 -0.072620 -0.042498 1N 2dx2y2 0.071946 0.043233 -0.707577 0.000011 -0.136787 -0.093288 1N 2dxy 0.088477 0.709313 0.049992 0.000006 -0.091067 0.140818 1N 1f0 -0.013856 -0.000088 -0.000182 0.015303 0.000404 0.001189 1N 1f+1 0.001339 -0.001734 0.000231 -0.000873 -0.003984 0.007342 1N 1f-1 0.000090 -0.000555 0.002083 0.000455 -0.005745 -0.004889 1N 1f+2 0.000291 -0.000627 0.010377 -0.000031 0.020861 0.013604 1N 1f-2 0.000380 -0.010851 -0.000767 0.000061 0.013858 -0.020419 1N 1f+3 -0.000026 -0.000268 0.000173 0.000003 0.000752 0.000039 1N 1f-3 -0.001320 -0.000384 -0.000193 -0.003219 0.000109 -0.000710 2O 1s -0.042134 0.000089 0.000048 0.016047 0.000009 -0.000002 2O 2s -0.085472 0.000172 0.000088 0.035512 0.000101 0.000115 2O 3s -0.152051 0.000518 0.000543 -0.024522 -0.002900 -0.004224 2O 4s 2.906896 -0.007419 -0.005351 -0.640046 0.017921 0.026501 2O 5s -14.383049 0.037326 0.015942 4.551761 -0.037160 -0.048426 2O 1pz -0.118745 0.001208 0.000611 -0.009780 -0.001167 -0.001440 2O 1px -0.000719 0.033353 0.002126 0.000287 -0.002580 0.003405 2O 1py -0.004445 0.001876 -0.033223 0.000027 -0.004602 -0.002817 2O 2pz -0.417408 0.001896 -0.000489 0.322742 0.009483 0.014907 2O 2px 0.006745 0.049548 0.003184 -0.007202 -0.011720 0.015413 2O 2py -0.007047 0.002797 -0.049258 0.003893 -0.018396 -0.011590 2O 3pz -3.622266 0.010693 0.004962 1.429021 -0.000789 0.001032 2O 3px 0.056542 0.090859 0.006025 -0.032026 -0.038878 0.059374 2O 3py -0.065345 0.005091 -0.089832 0.017678 -0.056526 -0.038954 2O 1dz2 0.020174 -0.000235 -0.000128 -0.005772 0.000034 -0.000025 2O 1dxz -0.000180 -0.004921 -0.000377 0.000220 0.000786 -0.001057 2O 1dyz 0.000955 -0.000206 0.004807 -0.000130 0.001296 0.000817 2O 1dx2y2 0.000442 0.000307 -0.002974 0.000002 0.000000 0.000032 2O 1dxy 0.000549 0.002871 0.000080 0.000001 0.000005 -0.000061 2O 2dz2 -0.056761 -0.002025 -0.001694 0.135320 0.003512 0.006872 2O 2dxz 0.011805 -0.051259 -0.008803 -0.005350 -0.022272 0.022352 2O 2dyz 0.007891 0.002962 0.045525 0.002547 -0.032520 -0.014849 2O 2dx2y2 0.014453 0.017458 -0.245839 -0.000029 -0.217450 -0.145821 2O 2dxy 0.018464 0.244125 0.014844 -0.000043 -0.144477 0.219074 2O 1f0 -0.006084 0.000133 0.000031 0.013099 0.000380 0.000698 2O 1f+1 0.000086 0.002681 -0.000050 -0.000721 -0.001414 0.001630 2O 1f-1 -0.000362 0.000402 -0.002872 0.000388 -0.002142 -0.001168 2O 1f+2 0.000355 0.000327 -0.006390 0.000004 -0.004375 -0.003011 2O 1f-2 0.000439 0.006440 0.000519 -0.000011 -0.002920 0.004550 2O 1f+3 0.000027 0.000105 -0.000169 -0.000005 -0.000166 -0.000013 2O 1f-3 -0.000023 0.000177 0.000103 -0.000089 -0.000019 0.000173 3Cl 1s 0.010814 -0.001280 0.020550 0.047283 -0.022628 -0.015322 3Cl 2s 0.004857 -0.000655 0.010603 0.025926 -0.007316 -0.004970 3Cl 3s -0.075073 0.008890 -0.142697 -0.327173 0.163942 0.111001 3Cl 4s 0.337006 -0.039673 0.635355 1.381019 -0.951261 -0.643750 3Cl 5s -0.531906 0.052349 -0.829861 -1.850354 1.734074 1.173600 3Cl 1pz 0.002572 -0.000536 0.007163 0.005752 0.022436 0.015194 3Cl 1px 0.006188 -0.004759 -0.000454 -0.000125 -0.001123 0.001035 3Cl 1py -0.006827 0.000157 -0.001295 -0.007689 0.063347 0.042730 3Cl 2pz 0.003733 -0.000699 0.007678 0.000370 0.012896 0.008763 3Cl 2px 0.003594 -0.011188 -0.000856 -0.000037 -0.001276 0.001525 3Cl 2py -0.009221 0.000097 -0.000197 -0.015761 0.033771 0.022742 3Cl 3pz -0.015541 0.003008 -0.032397 0.000478 -0.056379 -0.038296 3Cl 3px -0.014291 0.049665 0.003766 0.000124 0.004840 -0.005569 3Cl 3py 0.039960 -0.000534 0.002695 0.070095 -0.148049 -0.099696 3Cl 4pz 0.014472 -0.003607 0.017982 -0.067607 -0.029645 -0.020037 3Cl 4px -0.017285 -0.119898 -0.007863 0.001015 0.005113 -0.007013 3Cl 4py -0.060391 0.003346 -0.049039 -0.156770 -0.114041 -0.077323 3Cl 5pz 0.182760 0.010681 -0.016025 0.262384 -0.374136 -0.251577 3Cl 5px 0.064090 0.500775 0.032266 -0.004401 0.012216 -0.004270 3Cl 5py 0.336386 -0.034458 0.532571 0.603230 -0.798540 -0.539919 3Cl 1dz2 0.043622 -0.007344 0.083236 0.057410 -0.031513 -0.023455 3Cl 1dxz -0.001555 -0.058292 -0.005582 0.000013 0.019862 -0.032304 3Cl 1dyz -0.043842 -0.002544 -0.007435 -0.049730 0.100326 0.067990 3Cl 1dx2y2 0.077071 -0.002608 0.046354 0.100956 -0.136119 -0.090194 3Cl 1dxy 0.015678 -0.162005 -0.010082 0.000547 -0.010652 0.012401 3Cl 2dz2 0.033661 -0.011637 0.149810 0.073486 -0.148116 -0.100667 3Cl 2dxz 0.002576 -0.066601 -0.006208 -0.000238 0.004192 -0.009531 3Cl 2dyz -0.111453 -0.001728 -0.036516 -0.041164 0.256439 0.172670 3Cl 2dx2y2 0.090416 -0.009524 0.159885 0.115499 -0.357313 -0.241161 3Cl 2dxy 0.030591 -0.216474 -0.013400 0.000384 0.005530 -0.016227 3Cl 1f0 0.012942 0.000263 -0.000316 0.001626 -0.000070 -0.001673 3Cl 1f+1 -0.002535 0.006136 0.000127 -0.000146 0.011762 -0.018265 3Cl 1f-1 0.022674 -0.001254 0.013689 0.010845 -0.009092 -0.007749 3Cl 1f+2 0.000909 0.001025 -0.009874 -0.003503 -0.011688 -0.007460 3Cl 1f-2 0.004019 -0.009861 -0.001231 0.000288 0.027145 -0.041065 3Cl 1f+3 0.010618 -0.026924 -0.001897 -0.000298 0.002386 -0.003698 3Cl 1f-3 -0.008684 -0.000610 0.009613 -0.022863 0.029644 0.017889 4Cl 1s 0.001350 0.018324 -0.009091 0.047358 0.024048 -0.012223 4Cl 2s -0.000552 0.009455 -0.004680 0.025936 0.007718 -0.003974 4Cl 3s -0.010226 -0.127225 0.063130 -0.327702 -0.174257 0.088535 4Cl 4s 0.078234 0.565864 -0.281438 1.383541 1.011896 -0.512873 4Cl 5s -0.110322 -0.737350 0.368527 -1.854418 -1.843900 0.934017 4Cl 1pz -0.001542 0.006498 -0.003247 0.005753 -0.024313 0.012091 4Cl 1px 0.007006 -0.000173 -0.002553 0.006738 0.059191 -0.028763 4Cl 1py 0.005577 0.002466 0.003175 0.003909 0.032808 -0.018009 4Cl 2pz 0.002380 0.006851 -0.003631 0.000397 -0.014077 0.006979 4Cl 2px 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-0.056350 -0.087534 -0.122316 0.068809 4Cl 2dz2 0.026293 0.132342 -0.068734 0.074059 0.155860 -0.079482 4Cl 2dxz 0.135411 0.013243 -0.040111 0.035115 0.237445 -0.124344 4Cl 2dyz 0.078130 0.044041 0.044517 0.020507 0.139683 -0.059698 4Cl 2dx2y2 -0.039694 0.011211 0.203312 -0.059893 -0.190060 0.111326 4Cl 2dxy -0.075660 -0.171269 -0.037207 -0.099335 -0.329659 0.156425 4Cl 1f0 0.012389 -0.000296 0.000392 0.001293 -0.000253 -0.001685 4Cl 1f+1 -0.007057 -0.009375 0.008299 -0.009254 -0.012975 -0.004560 4Cl 1f-1 -0.003984 -0.008246 -0.001826 -0.005020 0.003325 0.020192 4Cl 1f+2 -0.000701 0.008815 0.004784 0.001924 0.012575 0.041166 4Cl 1f-2 -0.003587 0.005099 -0.008394 0.003454 -0.021264 -0.017266 4Cl 1f+3 0.002367 0.012195 0.023763 -0.000292 0.001389 0.004120 4Cl 1f-3 -0.003903 0.008390 -0.004566 -0.022980 -0.033413 0.013628 5Cl 1s 0.009223 -0.017096 -0.011340 0.047311 -0.002045 0.026711 5Cl 2s 0.003954 -0.008808 -0.005846 0.025900 -0.000683 0.008569 5Cl 3s -0.064162 0.118704 0.078748 -0.327382 0.014798 -0.193554 5Cl 4s 0.293063 -0.528263 -0.350891 1.382463 -0.085218 1.123989 5Cl 5s -0.458951 0.689403 0.459219 -1.853448 0.154814 -2.048894 5Cl 1pz 0.001370 -0.006020 -0.003921 0.005386 0.002056 -0.030019 5Cl 1px -0.002181 -0.000167 0.002659 -0.007027 0.003868 -0.064052 5Cl 1py 0.010107 -0.002964 0.002849 0.004040 -0.004148 0.037242 5Cl 2pz 0.003024 -0.006436 -0.004224 -0.000317 0.001143 -0.017366 5Cl 2px -0.005197 -0.002747 0.004910 -0.013675 0.001385 -0.034138 5Cl 2py 0.008316 -0.005663 0.007833 0.008074 -0.003295 0.019839 5Cl 3pz -0.012576 0.027029 0.017781 0.003479 -0.005026 0.075991 5Cl 3px 0.023341 0.010833 -0.022537 0.060809 -0.006771 0.149811 5Cl 3py -0.034696 0.025865 -0.034381 -0.035762 0.013267 -0.087231 5Cl 4pz 0.015493 -0.012938 -0.008923 -0.073350 -0.002654 0.039385 5Cl 4px -0.056834 0.002731 0.074121 -0.132674 -0.004645 0.115034 5Cl 4py 0.010178 -0.078894 0.073412 0.077873 0.012223 -0.065608 5Cl 5pz 0.180311 -0.005290 -0.002580 0.283206 -0.034068 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5Cl 1f+2 0.003967 -0.009575 0.005508 0.001193 0.042319 -0.004678 5Cl 1f-2 0.005669 0.003936 0.009375 -0.002128 0.022568 0.015025 5Cl 1f+3 -0.012847 0.014494 -0.021842 0.000149 -0.001933 -0.000336 5Cl 1f-3 -0.007728 -0.007650 -0.004907 -0.023175 0.001667 -0.035863 102 103 104 105 106 107 1.20202 1.23871 1.23885 1.43324 1.46277 1.46284 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.003048 -0.000026 -0.000000 0.014620 -0.000041 -0.000031 0Fe 2s 0.015793 -0.000203 0.000001 0.002489 -0.000009 -0.000010 0Fe 3s 0.066738 -0.000676 -0.000007 0.203122 -0.000575 -0.000446 0Fe 4s -0.372725 0.004374 -0.000254 -0.401307 0.001037 0.000851 0Fe 5s 7.519329 -0.088371 0.011724 4.323071 -0.008704 -0.008914 0Fe 6s -0.212059 0.002336 -0.001357 0.246658 -0.000758 -0.000207 0Fe 1pz 0.021823 -0.000701 0.000069 0.169612 0.000616 -0.001538 0Fe 1px -0.001032 -0.010058 -0.003453 -0.003395 0.062775 -0.024974 0Fe 1py 0.001894 0.003324 -0.010858 0.002331 0.024969 0.062837 0Fe 2pz -0.078429 0.002321 -0.000215 -0.600730 -0.002374 0.005712 0Fe 2px 0.003505 0.029385 0.010175 0.011972 -0.234974 0.093472 0Fe 2py -0.006435 -0.009751 0.032136 -0.008314 -0.093472 -0.235205 0Fe 3pz 0.243872 -0.001795 0.000091 0.641988 0.003363 -0.007487 0Fe 3px -0.004846 0.055767 0.017875 -0.012372 0.310741 -0.123499 0Fe 3py 0.004754 -0.017915 0.054221 0.009157 0.123760 0.311074 0Fe 1dz2 -0.237972 -0.001532 0.000077 0.151455 -0.001019 0.000745 0Fe 1dxz 0.009102 -0.080466 -0.026371 -0.005478 -0.023531 0.010964 0Fe 1dyz -0.007702 0.025884 -0.080023 0.002830 -0.007675 -0.023249 0Fe 1dx2y2 0.004256 0.008803 -0.023723 0.000399 0.027399 0.066482 0Fe 1dxy -0.001537 -0.025214 -0.006645 -0.000024 0.066163 -0.026261 0Fe 2dz2 -0.380390 -0.003131 0.000475 0.036124 0.000053 0.000049 0Fe 2dxz 0.013936 -0.154219 -0.049963 -0.001459 0.002246 -0.000906 0Fe 2dyz -0.010745 0.049979 -0.152829 0.000736 0.000939 0.002396 0Fe 2dx2y2 0.004446 0.005186 -0.007004 -0.000018 0.002353 0.005974 0Fe 2dxy -0.001591 -0.010919 -0.000433 -0.000064 0.006060 -0.002510 0Fe 3dz2 2.870200 0.007272 -0.001303 0.594624 -0.000637 -0.003707 0Fe 3dxz -0.104666 0.844132 0.273363 -0.020794 0.035407 -0.016216 0Fe 3dyz 0.073942 -0.273760 0.836726 0.012313 0.011403 0.034138 0Fe 3dx2y2 -0.022424 -0.028701 0.039137 -0.000255 -0.052810 -0.128804 0Fe 3dxy 0.007698 0.061082 0.002648 -0.000008 -0.128725 0.051332 0Fe 4pz -8.039064 0.068527 -0.009320 -3.976704 0.006475 0.013482 0Fe 4px 0.146633 -0.853762 -0.281113 0.080573 -0.170762 0.066600 0Fe 4py -0.053978 0.278146 -0.867694 -0.047168 -0.069321 -0.171325 0Fe 4dz2 0.749405 -0.009426 0.000629 0.780250 -0.001931 -0.001361 0Fe 4dxz -0.025416 -0.003304 0.006450 -0.029072 -0.008576 0.002225 0Fe 4dyz 0.008628 0.004016 0.010853 0.015385 -0.004913 -0.008897 0Fe 4dx2y2 -0.002535 -0.090422 0.285072 0.000180 -0.015583 -0.039309 0Fe 4dxy 0.002515 0.283514 0.090920 -0.000000 -0.040037 0.016519 0Fe 1f0 0.018035 0.002481 -0.000497 0.012160 0.000013 -0.000111 0Fe 1f+1 -0.000604 0.043884 0.014282 -0.000519 0.001330 -0.001032 0Fe 1f-1 0.000492 -0.014245 0.043825 0.000339 -0.000038 0.001156 0Fe 1f+2 0.000603 -0.001167 -0.001497 0.000090 -0.006202 -0.015193 0Fe 1f-2 -0.000639 0.001225 -0.001244 -0.000241 -0.015137 0.006077 0Fe 1f+3 0.000121 0.000003 -0.000023 0.000040 -0.000395 -0.000295 0Fe 1f-3 0.019822 -0.000182 0.000054 0.007468 -0.000324 0.000337 1N 1s -0.017230 0.000250 0.000008 0.000285 0.000008 0.000069 1N 2s -0.064197 0.000847 -0.000002 -0.000884 0.000030 0.000231 1N 3s 0.824610 -0.008906 0.001057 0.041685 0.000055 -0.001704 1N 4s -1.756047 0.015257 -0.003640 0.716759 -0.002836 0.001471 1N 5s -7.717546 0.089848 -0.010049 -4.595067 0.011140 0.010330 1N 1pz -0.133686 0.003040 -0.000639 0.448431 -0.002005 0.000224 1N 1px 0.003514 0.063524 0.020657 -0.009736 -0.046136 0.018668 1N 1py -0.002165 -0.020909 0.064288 0.005378 -0.018517 -0.046485 1N 2pz 0.221859 -0.001605 0.000606 -0.275453 0.002819 0.000526 1N 2px -0.006184 0.034156 0.010899 0.005775 0.022955 -0.009508 1N 2py 0.004425 -0.010936 0.032856 -0.003346 0.009386 0.023180 1N 3pz -7.085471 0.098474 -0.015957 -3.287113 0.006251 0.006827 1N 3px 0.159132 0.663000 0.217742 0.070259 0.021356 -0.007651 1N 3py -0.092511 -0.214990 0.668244 -0.038285 0.009311 0.021533 1N 1dz2 0.033258 0.000337 -0.000043 -0.006155 -0.000153 0.000216 1N 1dxz -0.000945 0.014371 0.004657 0.000231 -0.005796 0.002533 1N 1dyz 0.000282 -0.004707 0.014454 -0.000154 -0.002166 -0.005796 1N 1dx2y2 0.000072 0.000625 -0.002893 -0.000024 0.002572 0.005972 1N 1dxy -0.000044 -0.002306 -0.001146 -0.000005 0.005598 -0.002119 1N 2dz2 -1.050282 0.052481 -0.009634 -1.217340 0.002584 0.001268 1N 2dxz 0.046834 0.936548 0.303668 0.046861 0.021690 0.003948 1N 2dyz -0.024218 -0.304898 0.934533 -0.024629 0.022629 0.024414 1N 2dx2y2 0.002687 0.001322 -0.075847 0.000530 0.189472 0.469700 1N 2dxy -0.000989 -0.039659 -0.035401 0.001202 0.470135 -0.190870 1N 1f0 0.037490 0.000191 -0.000005 -0.002349 0.000187 -0.000048 1N 1f+1 -0.002147 0.009489 0.003230 0.000120 0.002326 0.000548 1N 1f-1 0.001211 -0.003004 0.009681 -0.000039 0.002401 0.002599 1N 1f+2 -0.000432 -0.001548 0.004010 0.000072 0.013665 0.033952 1N 1f-2 0.000115 0.004389 0.001065 0.000067 0.033608 -0.013674 1N 1f+3 0.000006 -0.000192 0.000052 0.000057 0.000840 0.000830 1N 1f-3 0.001897 0.000054 0.000200 0.000075 0.000636 -0.000845 2O 1s 0.000272 -0.000009 -0.000009 -0.017132 0.000028 0.000015 2O 2s 0.007102 -0.000080 -0.000004 -0.039986 0.000072 0.000034 2O 3s -0.235115 0.002261 -0.000551 -0.028511 -0.000194 0.000095 2O 4s 1.468208 -0.013929 0.003844 1.424830 -0.001296 -0.001879 2O 5s -2.809886 0.031427 -0.007204 -2.254705 0.003541 0.003269 2O 1pz -0.090614 0.005047 -0.000867 0.058916 -0.000277 0.000108 2O 1px 0.003446 0.154309 0.050246 -0.001287 -0.006113 0.002646 2O 1py -0.001686 -0.050132 0.154311 0.000722 -0.002339 -0.006162 2O 2pz 0.800221 0.000379 0.000540 0.628543 -0.000184 -0.001002 2O 2px -0.015940 0.300452 0.097633 -0.014201 0.004780 -0.001845 2O 2py 0.008528 -0.097668 0.300097 0.007494 0.002110 0.004771 2O 3pz -0.027070 -0.007976 0.000447 -0.798319 0.001617 0.000557 2O 3px -0.000240 -0.305047 -0.099536 0.018659 0.004044 -0.002144 2O 3py 0.001592 0.098953 -0.305494 -0.009584 0.001214 0.004174 2O 1dz2 0.002263 -0.001254 0.000213 -0.013372 0.000041 -0.000005 2O 1dxz -0.000294 -0.026650 -0.008689 0.000521 0.000412 -0.000195 2O 1dyz 0.000145 0.008654 -0.026678 -0.000278 0.000121 0.000413 2O 1dx2y2 0.000006 0.000636 0.000100 -0.000005 -0.000330 -0.000790 2O 1dxy -0.000009 -0.000922 0.000363 0.000005 -0.000726 0.000284 2O 2dz2 0.317256 -0.013368 0.002459 -0.218810 0.003501 -0.002711 2O 2dxz -0.015048 -0.226006 -0.075469 0.008303 0.073697 -0.051661 2O 2dyz 0.008614 0.072733 -0.229532 -0.004341 0.005333 0.069483 2O 2dx2y2 0.005221 0.025157 -0.060950 -0.002034 -0.344315 -0.846055 2O 2dxy -0.002556 -0.068135 -0.015823 -0.001415 -0.846251 0.340548 2O 1f0 0.033074 0.000477 -0.000076 -0.021504 0.000103 0.000017 2O 1f+1 -0.001744 0.012962 0.004151 0.001196 0.000040 -0.000101 2O 1f-1 0.000939 -0.004247 0.012858 -0.000618 -0.000055 0.000034 2O 1f+2 0.000123 0.000085 -0.001831 -0.000027 -0.000684 -0.001681 2O 1f-2 -0.000081 -0.001027 -0.000826 0.000014 -0.001773 0.000714 2O 1f+3 0.000002 -0.000021 -0.000058 0.000005 -0.000050 -0.000029 2O 1f-3 0.000030 -0.000043 0.000016 -0.000003 -0.000057 0.000045 3Cl 1s -0.014721 0.002353 -0.007053 0.001062 -0.000215 -0.000508 3Cl 2s -0.006250 0.001247 -0.003723 0.000355 -0.000630 -0.001564 3Cl 3s 0.105883 -0.016682 0.049988 -0.007550 0.001359 0.003176 3Cl 4s -0.587575 0.078464 -0.234311 0.020702 -0.001733 -0.003181 3Cl 5s 1.074213 -0.166243 0.498790 0.066191 0.001366 0.001231 3Cl 1pz 0.000074 -0.009093 0.028497 -0.025305 -0.005678 -0.014206 3Cl 1px -0.000000 -0.001723 -0.001212 0.000494 -0.004324 0.001992 3Cl 1py 0.028081 -0.001056 0.003158 -0.005928 -0.010243 -0.025744 3Cl 2pz -0.004134 -0.009438 0.029589 -0.024750 -0.006056 -0.015088 3Cl 2px 0.000057 -0.001244 -0.001068 0.000466 -0.005459 0.002457 3Cl 2py 0.011061 -0.002308 0.007258 -0.010963 -0.011348 -0.028537 3Cl 3pz 0.016709 0.041898 -0.131374 0.114142 0.028008 0.069758 3Cl 3px -0.000227 0.004591 0.004433 -0.002144 0.025574 -0.011497 3Cl 3py -0.047128 0.009878 -0.031125 0.051739 0.052673 0.132465 3Cl 4pz -0.014792 -0.025014 0.078699 -0.048316 -0.016316 -0.039558 3Cl 4px 0.000257 0.015055 0.003247 0.000693 -0.030952 0.013049 3Cl 4py -0.096691 -0.007766 0.026043 -0.081531 -0.036658 -0.092367 3Cl 5pz 0.035921 0.060288 -0.197324 0.031323 0.000042 -0.004165 3Cl 5px -0.002442 -0.083301 -0.023140 -0.000389 0.077478 -0.030764 3Cl 5py -0.487696 0.037057 -0.107353 -0.020803 0.009665 0.025366 3Cl 1dz2 -0.110478 -0.024875 0.075393 -0.074163 0.019647 0.054363 3Cl 1dxz 0.003439 -0.036853 -0.013896 0.003579 -0.054153 0.021995 3Cl 1dyz -0.039164 -0.054110 0.173407 -0.109557 -0.019226 -0.042666 3Cl 1dx2y2 -0.015291 -0.005018 0.017672 0.056437 0.046495 0.114652 3Cl 1dxy 0.000971 0.034797 0.007327 0.001564 -0.114252 0.046002 3Cl 2dz2 -0.128328 -0.019610 0.064499 -0.022294 -0.008296 -0.022729 3Cl 2dxz 0.000720 0.010033 0.001763 -0.000316 0.018010 -0.007136 3Cl 2dyz 0.084945 -0.012023 0.038463 0.000877 0.003117 0.005890 3Cl 2dx2y2 -0.200628 -0.013125 0.042838 -0.054030 -0.015666 -0.038774 3Cl 2dxy -0.000676 0.013944 0.003438 0.000372 0.034935 -0.013869 3Cl 1f0 -0.025403 0.006333 -0.022054 0.030311 0.010739 0.027154 3Cl 1f+1 0.000528 -0.015967 -0.005133 -0.000781 -0.000319 0.000182 3Cl 1f-1 0.001311 -0.024579 0.073340 -0.010798 0.005123 0.014049 3Cl 1f+2 -0.024061 0.012879 -0.040159 0.024513 0.017303 0.042586 3Cl 1f-2 0.001516 -0.024196 -0.009590 0.001024 -0.017095 0.007563 3Cl 1f+3 -0.000804 0.023501 0.006279 0.000388 -0.017006 0.007652 3Cl 1f-3 -0.053293 0.006634 -0.021232 -0.031799 -0.020721 -0.050761 4Cl 1s -0.015243 0.004932 0.005425 0.001118 0.000542 0.000099 4Cl 2s -0.006376 0.002622 0.002873 0.000407 0.001667 0.000259 4Cl 3s 0.109687 -0.034940 -0.038436 -0.007953 -0.003388 -0.000642 4Cl 4s -0.610417 0.163260 0.179545 0.022506 0.003536 0.001406 4Cl 5s 1.117111 -0.348410 -0.383041 0.063383 -0.002072 -0.002335 4Cl 1pz 0.000657 -0.019802 -0.022079 -0.025245 0.015281 0.002257 4Cl 1px -0.026134 0.001163 0.002881 0.005173 -0.024178 -0.001109 4Cl 1py -0.015039 0.001864 -0.000447 0.002282 -0.012846 -0.006026 4Cl 2pz -0.003755 -0.020614 -0.022997 -0.024670 0.016227 0.002413 4Cl 2px -0.010687 0.003852 0.005543 0.009480 -0.026837 -0.000860 4Cl 2py -0.006259 0.002967 0.001477 0.004769 -0.014141 -0.007318 4Cl 3pz 0.014948 0.091468 0.102044 0.113732 -0.075051 -0.011172 4Cl 3px 0.045638 -0.016838 -0.023601 -0.044806 0.124624 0.003950 4Cl 3py 0.026779 -0.012175 -0.006719 -0.022623 0.065683 0.034191 4Cl 4pz -0.014622 -0.054962 -0.061554 -0.047859 0.042701 0.006721 4Cl 4px 0.086311 0.021599 0.013377 0.070493 -0.087946 0.004018 4Cl 4py 0.048641 -0.002067 0.018327 0.039184 -0.044317 -0.036107 4Cl 5pz 0.023696 0.134095 0.154774 0.030879 0.003597 -0.001034 4Cl 5px 0.438731 -0.097300 -0.042662 0.016877 0.028746 -0.038463 4Cl 5py 0.254032 0.020892 -0.088459 0.010432 0.002955 0.072982 4Cl 1dz2 -0.111748 -0.054114 -0.058862 -0.075398 -0.056358 -0.005986 4Cl 1dxz 0.031890 0.089911 0.131214 0.095919 -0.045138 0.020772 4Cl 1dyz 0.013536 0.083253 0.042993 0.049703 -0.015792 -0.054708 4Cl 1dx2y2 0.008784 -0.018531 0.025396 -0.030100 0.076894 -0.096077 4Cl 1dxy 0.016859 0.025501 0.001606 -0.047606 0.096645 0.078375 4Cl 2dz2 -0.131663 -0.044898 -0.051084 -0.021683 0.023899 0.002913 4Cl 2dxz -0.078844 0.026520 0.022744 -0.000380 0.007336 -0.007946 4Cl 2dyz -0.045732 0.005820 0.019951 0.000925 0.001026 0.017549 4Cl 2dx2y2 0.106724 0.005991 0.025153 0.027040 -0.025254 0.029049 4Cl 2dxy 0.180596 0.032471 0.025368 0.046880 -0.033287 -0.025106 4Cl 1f0 -0.025458 0.014765 0.017335 0.030390 -0.028889 -0.004092 4Cl 1f+1 -0.000522 0.039606 0.055123 0.009528 0.012573 0.001390 4Cl 1f-1 -0.001269 0.037068 0.018677 0.006268 0.007240 0.000606 4Cl 1f+2 0.010639 0.001516 -0.031514 -0.012976 0.025867 -0.012376 4Cl 1f-2 0.022212 -0.033448 -0.017691 -0.020497 0.037513 0.015233 4Cl 1f+3 0.000289 -0.018742 0.015394 -0.000931 0.004009 -0.018151 4Cl 1f-3 -0.052270 0.015124 0.016548 -0.031623 0.054438 0.008382 5Cl 1s -0.015681 -0.006847 0.001527 0.001075 -0.000324 0.000441 5Cl 2s -0.006543 -0.003671 0.000810 0.000375 -0.001026 0.001340 5Cl 3s 0.112842 0.048461 -0.010816 -0.007641 0.002011 -0.002769 5Cl 4s -0.627934 -0.223903 0.050390 0.020804 -0.001577 0.003214 5Cl 5s 1.150653 0.481265 -0.107297 0.067195 -0.000374 -0.002160 5Cl 1pz 0.002648 0.029006 -0.006240 -0.025348 -0.010148 0.013019 5Cl 1px 0.026821 0.000716 -0.001328 -0.004119 -0.016284 0.016927 5Cl 1py -0.015650 -0.000886 -0.001481 0.002343 0.005186 -0.013277 5Cl 2pz -0.002533 0.030457 -0.006552 -0.024937 -0.010813 0.013853 5Cl 2px 0.011325 0.004728 -0.001877 -0.008444 -0.018353 0.018540 5Cl 2py -0.006658 -0.003114 -0.000570 0.004854 0.005244 -0.015092 5Cl 3pz 0.009659 -0.135097 0.029054 0.115047 0.050027 -0.064123 5Cl 3px -0.048327 -0.020276 0.007679 0.040075 0.085249 -0.086069 5Cl 3py 0.028466 0.013161 0.001808 -0.023045 -0.024208 0.070268 5Cl 4pz -0.017422 0.081923 -0.017661 -0.050564 -0.028964 0.037084 5Cl 4px -0.086479 0.023795 0.002955 -0.068654 -0.065098 0.056051 5Cl 4py 0.049720 -0.010203 0.016027 0.039731 0.007337 -0.056783 5Cl 5pz -0.004284 -0.201949 0.044616 0.029369 -0.001346 0.001959 5Cl 5px -0.450319 -0.085648 -0.024598 -0.019131 0.047846 0.007832 5Cl 5py 0.261645 0.029042 -0.084367 0.011396 0.048066 0.055009 5Cl 1dz2 -0.112840 0.091079 -0.019360 -0.081507 0.033040 -0.041844 5Cl 1dxz -0.019606 0.143734 -0.050490 -0.091069 -0.054572 0.019055 5Cl 1dyz 0.010360 -0.092019 -0.013289 0.051395 -0.025393 -0.056074 5Cl 1dx2y2 0.010771 -0.006331 0.034136 -0.026160 -0.119763 -0.018088 5Cl 1dxy -0.018781 0.026255 0.013680 0.046091 0.017608 -0.120735 5Cl 2dz2 -0.126174 0.071530 -0.014976 -0.022073 -0.014298 0.018583 5Cl 2dxz 0.096920 0.026537 -0.000633 0.003455 0.013474 -0.000864 5Cl 2dyz -0.055916 -0.013360 0.012511 -0.000969 0.010882 0.015319 5Cl 2dx2y2 0.104132 -0.022837 0.016993 0.026733 0.037748 0.003879 5Cl 2dxy -0.182747 0.046364 -0.002107 -0.047517 -0.007358 0.040346 5Cl 1f0 -0.025652 -0.014761 0.003083 0.029069 0.018681 -0.023767 5Cl 1f+1 0.004752 0.067259 -0.023642 -0.013173 0.004336 -0.006397 5Cl 1f-1 -0.003126 -0.043628 -0.006699 0.007678 -0.003600 0.002824 5Cl 1f+2 0.010758 0.012922 -0.023553 -0.012265 -0.028471 0.008653 5Cl 1f-2 -0.019914 -0.033010 -0.004754 0.021767 0.018730 -0.039537 5Cl 1f+3 -0.000470 -0.005664 -0.024731 -0.000011 0.013549 0.011206 5Cl 1f-3 -0.053289 -0.023007 0.004989 -0.030882 -0.032761 0.041401 108 109 110 111 112 113 1.61041 1.61062 1.66888 1.68118 1.68166 1.70336 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000012 0.000082 0.000025 -0.000042 0.000093 -0.002806 0Fe 2s 0.000023 -0.000041 0.000018 -0.000164 0.000103 -0.015331 0Fe 3s 0.000207 0.001058 0.000372 -0.000852 0.001444 -0.063962 0Fe 4s -0.000503 -0.000604 -0.000699 0.003304 -0.003319 0.277612 0Fe 5s 0.002453 -0.005297 0.008597 -0.052633 0.044606 -4.774786 0Fe 6s 0.000447 0.000977 0.000176 0.000152 0.000830 0.041601 0Fe 1pz -0.003855 0.001186 -0.000040 0.000155 0.000321 0.030602 0Fe 1px -0.167101 -0.034671 -0.001173 0.001413 0.000612 -0.001062 0Fe 1py 0.034844 -0.166236 -0.000068 0.000560 -0.001871 0.000477 0Fe 2pz 0.014908 -0.004557 0.000174 -0.000662 -0.001138 -0.121438 0Fe 2px 0.645729 0.133980 0.004605 -0.005786 -0.002453 0.004196 0Fe 2py -0.134645 0.642405 0.000267 -0.002259 0.007622 -0.001882 0Fe 3pz -0.023522 0.007106 -0.000267 0.000952 0.001833 0.168076 0Fe 3px -1.018870 -0.211413 -0.007800 0.011889 0.004669 -0.006316 0Fe 3py 0.212478 -1.014063 -0.000458 0.004234 -0.015023 0.002925 0Fe 1dz2 -0.000747 0.000182 -0.000053 0.000300 -0.000667 0.060218 0Fe 1dxz -0.020618 -0.004118 0.000529 -0.009052 -0.001899 -0.002233 0Fe 1dyz 0.004401 -0.020097 0.000023 -0.002079 0.009122 0.001183 0Fe 1dx2y2 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2O 2dz2 -0.016419 0.005578 0.000087 -0.000765 -0.000126 0.112553 2O 2dxz -0.339331 -0.075787 -0.000302 -0.030136 -0.006291 -0.005341 2O 2dyz 0.067218 -0.345351 -0.000014 -0.006134 0.029354 0.003029 2O 2dx2y2 0.052302 -0.218370 0.000127 0.001324 -0.003418 -0.000119 2O 2dxy -0.228792 -0.038322 -0.000776 0.003932 0.000694 -0.000499 2O 1f0 0.000034 0.000080 0.000028 -0.000105 0.000124 0.005473 2O 1f+1 0.003503 0.000858 0.000075 -0.001304 -0.000304 -0.000272 2O 1f-1 -0.000623 0.003664 -0.000017 -0.000312 0.001378 0.000171 2O 1f+2 -0.000829 0.003407 -0.000005 0.000081 -0.000116 0.000009 2O 1f-2 0.003549 0.000583 0.000015 0.000061 -0.000048 0.000008 2O 1f+3 0.000019 0.000104 -0.000021 -0.000001 -0.000004 -0.000005 2O 1f-3 0.000103 -0.000027 0.000001 0.000002 -0.000002 0.000006 3Cl 1s -0.002878 0.013869 0.000004 -0.000002 0.000021 0.001260 3Cl 2s -0.001639 0.007889 0.000001 -0.000012 0.000040 0.000333 3Cl 3s 0.021330 -0.102770 -0.000027 0.000003 -0.000119 -0.009489 3Cl 4s -0.134490 0.647971 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0.008590 -0.000645 3Cl 5py -0.114581 0.552829 0.000158 -0.001997 0.008119 0.047431 3Cl 1dz2 0.072608 -0.382370 -0.020522 0.102182 -0.512096 -0.503089 3Cl 1dxz -0.164461 -0.025668 -0.660925 -0.299614 -0.039501 0.026559 3Cl 1dyz 0.027696 -0.093827 -0.003190 -0.110646 0.478934 -0.094036 3Cl 1dx2y2 0.053867 -0.230980 0.010098 -0.122694 0.574394 0.270654 3Cl 1dxy 0.338894 0.073445 -0.144184 -0.048915 -0.023109 0.000164 3Cl 2dz2 -0.061209 0.318420 0.015611 -0.077479 0.390537 0.432586 3Cl 2dxz 0.118678 0.020205 0.504341 0.232799 0.030954 -0.021732 3Cl 2dyz 0.013879 -0.091704 0.002464 0.086482 -0.374206 0.083225 3Cl 2dx2y2 -0.074162 0.337494 -0.007741 0.096133 -0.449390 -0.189028 3Cl 2dxy -0.205118 -0.042226 0.111357 0.037806 0.017690 -0.000505 3Cl 1f0 0.015547 -0.080564 -0.000127 -0.001721 0.005794 -0.004183 3Cl 1f+1 -0.020785 -0.003294 -0.002292 -0.007858 -0.001398 0.001194 3Cl 1f-1 0.013268 -0.071940 -0.000220 0.008213 -0.032981 0.035972 3Cl 1f+2 0.018985 -0.088448 -0.000192 -0.003588 0.014686 0.023624 3Cl 1f-2 -0.050223 -0.010488 -0.004366 0.012315 0.003760 -0.001478 3Cl 1f+3 -0.006491 -0.002912 -0.003978 0.028672 0.006633 0.000050 3Cl 1f-3 -0.023020 0.105795 0.000139 -0.004243 0.018957 -0.000249 4Cl 1s -0.010567 -0.009438 -0.000084 0.000079 0.000008 0.001290 4Cl 2s -0.006000 -0.005406 -0.000052 0.000093 -0.000006 0.000376 4Cl 3s 0.078306 0.069932 0.000622 -0.000565 -0.000067 -0.009707 4Cl 4s -0.493847 -0.440509 -0.003868 0.002740 0.000511 0.064551 4Cl 5s 1.085484 0.967306 0.008335 -0.007522 -0.000849 -0.161601 4Cl 1pz 0.017374 0.015448 -0.000045 0.000688 -0.000370 0.009934 4Cl 1px -0.002987 -0.006243 0.003648 -0.000581 -0.001887 0.024741 4Cl 1py -0.005641 0.001764 -0.006606 0.001074 0.003065 0.014458 4Cl 2pz 0.013599 0.012076 -0.000272 0.001412 -0.000530 0.008800 4Cl 2px 0.011595 0.006532 0.004588 -0.000692 -0.002520 0.026307 4Cl 2py 0.002509 0.009204 -0.007992 0.001527 0.003962 0.015392 4Cl 3pz -0.065567 -0.058264 0.001098 -0.006473 0.002523 -0.042461 4Cl 3px 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0.040142 0.437115 0.161408 -0.224794 -0.027715 4Cl 2dx2y2 0.252122 -0.021965 0.085662 0.207651 -0.091026 0.091765 4Cl 2dxy 0.151058 0.275975 -0.079094 0.383020 -0.099003 0.152673 4Cl 1f0 0.059873 0.053239 -0.001155 0.010673 -0.003168 0.000348 4Cl 1f+1 -0.054677 -0.034987 -0.000177 0.025217 -0.012251 -0.030935 4Cl 1f-1 -0.012825 -0.038547 -0.004549 0.015586 0.002839 -0.019705 4Cl 1f+2 -0.006389 -0.062907 -0.001024 -0.011728 -0.008258 -0.009810 4Cl 1f-2 -0.075308 -0.031298 0.001085 -0.006984 0.009330 -0.020410 4Cl 1f+3 0.003496 -0.007728 -0.003669 -0.009205 -0.027558 -0.001585 4Cl 1f-3 -0.082337 -0.070019 -0.001657 0.013830 -0.004001 -0.003520 5Cl 1s 0.013452 -0.004505 0.000055 -0.000049 -0.000117 0.001344 5Cl 2s 0.007646 -0.002602 0.000022 -0.000090 -0.000125 0.000400 5Cl 3s -0.099685 0.033368 -0.000410 0.000337 0.000844 -0.010112 5Cl 4s 0.628556 -0.209858 0.002621 -0.001153 -0.004543 0.067317 5Cl 5s -1.381860 0.460464 -0.005801 0.002864 0.010054 -0.168724 5Cl 1pz -0.022269 0.007332 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0.001604 5Cl 1f-3 0.099283 -0.032092 0.001986 -0.009599 -0.009762 -0.001955 114 115 116 117 118 119 1.71161 1.74013 1.74038 1.79405 1.80528 1.80681 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000007 -0.000036 0.000051 -0.009837 -0.000503 -0.000101 0Fe 2s -0.000010 0.000192 -0.000099 0.017529 0.000852 0.000111 0Fe 3s -0.000108 -0.000186 0.000542 -0.106225 -0.005479 -0.001208 0Fe 4s 0.000301 -0.002440 0.001022 -0.054492 -0.000425 0.000691 0Fe 5s -0.003088 0.050234 -0.030865 3.089405 0.126497 0.003530 0Fe 6s -0.000024 -0.001250 0.000744 -0.111029 -0.003701 -0.000068 0Fe 1pz -0.000096 -0.000324 -0.001794 -0.068920 -0.006189 -0.002923 0Fe 1px 0.000548 -0.046926 -0.048992 0.001232 0.009851 -0.097892 0Fe 1py 0.000095 -0.048608 0.045172 -0.005507 0.099837 0.009982 0Fe 2pz 0.000360 0.001270 0.007013 0.255281 0.023334 0.011435 0Fe 2px -0.002147 0.183832 0.191889 -0.004508 -0.039186 0.389772 0Fe 2py -0.000361 0.190373 -0.176919 0.021697 -0.397420 -0.039730 0Fe 3pz -0.000532 -0.001792 -0.011858 -0.308163 -0.030849 -0.018477 0Fe 3px 0.004514 -0.309817 -0.323434 0.004744 0.067115 -0.667846 0Fe 3py 0.000503 -0.320672 0.297922 -0.035220 0.681782 0.068334 0Fe 1dz2 -0.000007 -0.000715 0.000010 -0.063524 -0.003540 -0.001497 0Fe 1dxz 0.000292 -0.006158 -0.006864 0.002267 0.002785 -0.031802 0Fe 1dyz 0.000036 -0.006021 0.006012 -0.002712 0.031365 0.003426 0Fe 1dx2y2 -0.000057 0.008905 -0.007953 0.000566 -0.018632 -0.001067 0Fe 1dxy -0.000076 0.008486 0.008847 0.000107 -0.002370 0.017961 0Fe 2dz2 0.000013 -0.000512 -0.000840 -0.039377 -0.002377 0.000612 0Fe 2dxz 0.000641 -0.015184 -0.017785 0.001461 -0.002811 0.026727 0Fe 2dyz 0.000172 -0.015715 0.015900 0.000809 -0.025841 -0.002058 0Fe 2dx2y2 -0.000117 0.035688 -0.032090 0.000443 -0.014217 -0.002152 0Fe 2dxy -0.000984 0.033162 0.034841 0.000106 -0.000884 0.013384 0Fe 3dz2 -0.000804 0.008572 0.001400 0.285639 0.009909 -0.006319 0Fe 3dxz -0.005335 0.093266 0.109388 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-0.000032 0.000172 0.000321 1N 1f-2 0.000126 -0.004162 -0.004809 0.000107 -0.000200 -0.000375 1N 1f+3 -0.000800 -0.000195 -0.000019 0.000063 -0.000008 0.000186 1N 1f-3 0.000014 -0.000090 -0.000166 -0.002179 0.000140 0.000014 2O 1s -0.000005 -0.000110 0.000070 -0.005175 -0.000113 0.000026 2O 2s -0.000019 -0.000289 0.000165 -0.020694 -0.000818 -0.000037 2O 3s 0.000230 0.000451 0.000372 0.276784 0.019237 0.003667 2O 4s -0.000918 0.007804 -0.007904 -0.735704 -0.070852 -0.018555 2O 5s -0.000184 -0.038225 0.018304 -4.980600 -0.293465 -0.032170 2O 1pz 0.000030 -0.001452 -0.000070 -0.243330 -0.016484 -0.002904 2O 1px 0.000359 -0.018355 -0.019356 0.005185 0.004861 -0.046876 2O 1py 0.000013 -0.019569 0.018029 -0.004548 0.047330 0.004862 2O 2pz -0.000726 0.002257 -0.004279 -0.948310 -0.075935 -0.017060 2O 2px 0.000103 -0.002163 -0.001647 0.020958 0.005817 -0.038798 2O 2py -0.000158 -0.001073 0.001090 -0.013494 0.038802 0.003610 2O 3pz -0.000386 -0.011230 0.003069 -1.855078 -0.117193 -0.017020 2O 3px 0.000092 -0.032360 -0.035148 0.044026 0.011284 -0.098638 2O 3py 0.000750 -0.035633 0.033369 -0.027000 0.095886 0.008880 2O 1dz2 0.000002 -0.000042 0.000043 0.001039 0.000228 0.000173 2O 1dxz -0.000010 0.000149 0.000107 0.000026 -0.000306 0.002695 2O 1dyz 0.000021 0.000088 -0.000070 0.000144 -0.002769 -0.000274 2O 1dx2y2 0.000000 0.000109 -0.000109 0.000013 -0.000270 -0.000088 2O 1dxy -0.000000 0.000119 0.000130 -0.000001 0.000029 0.000350 2O 2dz2 -0.000073 -0.003917 -0.005157 -0.879608 -0.068590 -0.023572 2O 2dxz 0.001624 -0.084364 -0.084929 0.034980 0.035301 -0.337278 2O 2dyz 0.000405 -0.087584 0.079001 -0.034928 0.338761 0.032850 2O 2dx2y2 0.000382 -0.059631 0.058398 0.000655 -0.009268 0.007141 2O 2dxy 0.001543 -0.057377 -0.065735 0.000730 -0.007496 0.001008 2O 1f0 -0.000033 -0.000173 -0.000401 -0.065266 -0.004734 -0.000857 2O 1f+1 0.000040 -0.003260 -0.003703 0.003607 0.000257 0.000013 2O 1f-1 0.000022 -0.003450 0.003389 -0.001791 0.000003 0.000031 2O 1f+2 -0.000017 0.002752 -0.002297 -0.000075 0.000045 -0.000020 2O 1f-2 -0.000048 0.002456 0.002396 0.000068 -0.000003 -0.000109 2O 1f+3 -0.000016 0.000108 -0.000031 0.000001 0.000001 -0.000005 2O 1f-3 -0.000001 0.000027 0.000103 -0.000077 -0.000006 -0.000003 3Cl 1s -0.000016 0.007437 -0.006876 0.002062 -0.003744 -0.000402 3Cl 2s -0.000001 0.004371 -0.004029 0.001397 -0.001576 -0.000175 3Cl 3s 0.000124 -0.055492 0.051302 -0.015377 0.028478 0.003052 3Cl 4s -0.000918 0.349562 -0.323263 0.096033 -0.208191 -0.022047 3Cl 5s 0.002981 -0.832193 0.770218 -0.251783 0.555126 0.058501 3Cl 1pz -0.000730 -0.008169 0.007915 0.009955 -0.000142 -0.000379 3Cl 1px -0.033867 0.009596 0.010453 -0.000212 0.001037 -0.012789 3Cl 1py 0.000255 -0.026269 0.024543 -0.002266 0.041417 0.004279 3Cl 2pz -0.000838 -0.005845 0.005779 0.011938 -0.001969 -0.000605 3Cl 2px -0.037933 0.010308 0.011356 -0.000235 0.001147 -0.013845 3Cl 2py 0.000257 -0.021325 0.020018 -0.000942 0.039403 0.004077 3Cl 3pz 0.004055 0.029474 -0.029107 -0.058933 0.008999 0.002908 3Cl 3px 0.183642 -0.050122 -0.055172 0.001168 -0.005607 0.068058 3Cl 3py -0.001269 0.106082 -0.099571 0.005220 -0.195096 -0.020212 3Cl 4pz -0.002930 -0.000254 0.001336 0.048877 -0.006493 -0.001738 3Cl 4px -0.124900 0.028570 0.032263 -0.000838 0.002469 -0.032695 3Cl 4py 0.000716 -0.025544 0.024807 0.008175 0.075697 0.008076 3Cl 5pz -0.000415 0.099778 -0.091531 0.130869 -0.199862 -0.023527 3Cl 5px -0.017575 0.026990 0.032123 -0.002777 0.012109 -0.101334 3Cl 5py -0.000856 0.334055 -0.308950 0.081796 -0.187556 -0.019437 3Cl 1dz2 0.004860 0.131029 -0.082918 -0.250894 -0.433742 -0.050127 3Cl 1dxz 0.140225 0.549100 0.608850 0.010818 0.027583 -0.195693 3Cl 1dyz -0.013148 0.069307 -0.069777 0.379831 -0.169534 -0.028982 3Cl 1dx2y2 -0.004187 -0.227014 0.185915 0.136853 -0.313075 -0.028239 3Cl 1dxy -0.657799 -0.107386 -0.107716 -0.010486 0.040355 -0.398617 3Cl 2dz2 -0.003946 -0.078667 0.040583 0.222513 0.383236 0.044867 3Cl 2dxz -0.109318 -0.462534 -0.513714 -0.009507 -0.026468 0.186826 3Cl 2dyz 0.010573 -0.114141 0.110639 -0.359041 0.213667 0.033128 3Cl 2dx2y2 0.003226 0.266734 -0.226196 -0.118428 0.237095 0.020776 3Cl 2dxy 0.519768 0.097186 0.096193 0.009723 -0.039549 0.383826 3Cl 1f0 -0.000304 -0.035764 0.029569 0.071372 0.102923 0.010257 3Cl 1f+1 -0.006958 -0.034881 -0.039623 -0.003692 -0.002122 0.012451 3Cl 1f-1 -0.000473 -0.038355 0.031463 0.060585 0.213156 0.023398 3Cl 1f+2 -0.000121 -0.018022 0.017927 -0.011676 0.118383 0.009066 3Cl 1f-2 -0.007482 -0.066575 -0.073544 -0.003196 -0.008986 0.070913 3Cl 1f+3 0.001156 0.011359 0.012768 0.000158 -0.002554 0.051714 3Cl 1f-3 -0.000724 0.015427 -0.018447 0.070216 -0.225545 -0.020961 4Cl 1s 0.000277 -0.009793 -0.003094 0.001951 0.002239 -0.002626 4Cl 2s 0.000235 -0.005720 -0.001847 0.001423 0.000893 -0.000965 4Cl 3s -0.002045 0.073075 0.023075 -0.014505 -0.017040 0.020056 4Cl 4s 0.011850 -0.460815 -0.144886 0.088095 0.125249 -0.151421 4Cl 5s -0.023755 1.096256 0.342871 -0.226469 -0.339030 0.419083 4Cl 1pz 0.000164 0.011118 0.003376 0.009091 0.000462 -0.000563 4Cl 1px 0.017032 -0.032635 -0.002578 -0.000243 0.015551 -0.031679 4Cl 1py -0.029405 -0.014141 -0.017227 -0.000796 0.021706 -0.009805 4Cl 2pz 0.000292 0.008173 0.002186 0.010751 0.001718 -0.001949 4Cl 2px 0.019109 -0.027204 -0.000334 -0.001331 0.013619 -0.030402 4Cl 2py -0.033156 -0.010690 -0.017235 -0.001448 0.021905 -0.008418 4Cl 3pz -0.001336 -0.041058 -0.011335 -0.053193 -0.007859 0.008890 4Cl 3px -0.092140 0.134956 0.002464 0.006176 -0.068159 0.150464 4Cl 3py 0.160476 0.053594 0.084061 0.006914 -0.108196 0.042197 4Cl 4pz 0.001295 0.002273 -0.000938 0.044291 0.006655 -0.004840 4Cl 4px 0.062091 -0.037223 0.010826 -0.011588 0.020791 -0.056599 4Cl 4py -0.110376 -0.008065 -0.041098 -0.008148 0.046913 -0.012619 4Cl 5pz 0.003245 -0.131069 -0.043839 0.116836 0.122942 -0.163515 4Cl 5px -0.000682 0.378654 0.139375 -0.065054 -0.140874 0.085458 4Cl 5py -0.020631 0.227342 0.032707 -0.038756 0.020348 0.115890 4Cl 1dz2 -0.005678 -0.164531 -0.021759 -0.281993 0.225298 -0.349514 4Cl 1dxz -0.085440 -0.047948 0.425956 -0.305644 -0.180687 0.078399 4Cl 1dyz 0.121304 0.244808 -0.667469 -0.208159 0.087506 0.169956 4Cl 1dx2y2 -0.565340 -0.191756 0.078205 -0.058304 0.190738 0.348763 4Cl 1dxy 0.339749 -0.227057 -0.130929 -0.086776 -0.343479 0.123068 4Cl 2dz2 0.005908 0.096588 0.005763 0.251736 -0.198805 0.312167 4Cl 2dxz 0.068995 -0.023207 -0.381137 0.286857 0.197856 -0.108181 4Cl 2dyz -0.093845 -0.242546 0.550784 0.193625 -0.069085 -0.180894 4Cl 2dx2y2 0.446078 0.215270 -0.057700 0.051243 -0.204309 -0.309083 4Cl 2dxy -0.272412 0.276087 0.141075 0.075050 0.298170 -0.075868 4Cl 1f0 0.001964 0.051319 0.008665 0.082916 -0.058253 0.086027 4Cl 1f+1 0.001446 -0.036401 -0.034779 -0.069570 0.107478 -0.148741 4Cl 1f-1 -0.004292 -0.036821 0.035154 -0.035470 0.050587 -0.094752 4Cl 1f+2 -0.010065 -0.038542 0.083394 0.007439 -0.013607 -0.081986 4Cl 1f-2 0.004036 -0.006337 -0.055899 0.000696 0.095364 -0.066984 4Cl 1f+3 0.005551 0.004904 -0.020902 0.001758 -0.042472 -0.035861 4Cl 1f-3 -0.002848 -0.024310 -0.009458 0.049359 0.141023 -0.187213 5Cl 1s -0.000277 0.002400 0.009915 0.002063 0.001590 0.003127 5Cl 2s -0.000250 0.001421 0.005800 0.001517 0.000613 0.001217 5Cl 3s 0.002035 -0.017903 -0.073986 -0.015335 -0.012110 -0.023843 5Cl 4s -0.011426 0.112570 0.466469 0.092905 0.089443 0.177837 5Cl 5s 0.021756 -0.266574 -1.110189 -0.235136 -0.244057 -0.486545 5Cl 1pz 0.000142 -0.002322 -0.012758 0.009218 -0.000328 -0.001482 5Cl 1px 0.017206 -0.000397 -0.031908 -0.000420 -0.008814 -0.034352 5Cl 1py 0.029271 0.016388 0.015142 -0.000592 0.019265 0.013906 5Cl 2pz 0.000013 -0.001113 -0.009608 0.011008 0.000613 0.000026 5Cl 2px 0.019442 0.001307 -0.026498 0.000541 -0.007202 -0.032862 5Cl 2py 0.032902 0.016545 0.011708 -0.001226 0.019643 0.012574 5Cl 3pz -0.000135 0.006149 0.048113 -0.054391 -0.002519 0.000690 5Cl 3px -0.093631 -0.005803 0.131523 -0.002364 0.036344 0.162608 5Cl 3py -0.159373 -0.080723 -0.058548 0.005905 -0.097017 -0.062682 5Cl 4pz -0.000418 0.003510 -0.004557 0.045477 0.003618 0.000170 5Cl 4px 0.063717 0.012093 -0.035836 0.008495 -0.008374 -0.060997 5Cl 4py 0.109317 0.040437 0.010565 -0.007643 0.042695 0.021646 5Cl 5pz -0.004579 0.040799 0.148499 0.123509 0.090820 0.188542 5Cl 5px 0.000171 0.111046 0.377830 0.063742 0.114099 0.108011 5Cl 5py 0.019936 -0.017664 -0.229095 -0.040790 0.043024 -0.113781 5Cl 1dz2 0.003039 0.045338 0.164830 -0.257447 0.164260 0.392345 5Cl 1dxz -0.069974 0.424298 -0.020353 0.325793 0.158742 0.062009 5Cl 1dyz -0.109628 0.673431 -0.201011 -0.209888 0.133295 -0.147618 5Cl 1dx2y2 0.574530 -0.109328 0.182788 -0.068615 0.247061 -0.301108 5Cl 1dxy 0.335937 -0.138399 -0.232931 0.095716 0.310906 0.188242 5Cl 2dz2 -0.003152 -0.030554 -0.100929 0.228665 -0.146424 -0.351865 5Cl 2dxz 0.057800 -0.376572 -0.052238 -0.305976 -0.170544 -0.100350 5Cl 2dyz 0.084781 -0.557184 0.209933 0.196159 -0.116273 0.163324 5Cl 2dx2y2 -0.453943 0.089639 -0.204474 0.060734 -0.251387 0.261583 5Cl 2dxy -0.268832 0.141211 0.280885 -0.082252 -0.276238 -0.133004 5Cl 1f0 -0.002225 -0.010199 -0.053928 0.090262 -0.048606 -0.111422 5Cl 1f+1 0.003582 -0.040865 -0.029312 0.059409 -0.074378 -0.147773 5Cl 1f-1 0.004326 -0.042354 0.032894 -0.035212 0.023868 0.096519 5Cl 1f+2 0.012184 -0.082445 0.033509 0.004162 -0.025332 0.089691 5Cl 1f-2 0.004561 -0.054520 -0.013589 0.001012 -0.088832 -0.103119 5Cl 1f+3 0.007535 -0.027006 0.005396 -0.000693 0.047678 -0.020822 5Cl 1f-3 0.002347 0.007349 0.023067 0.048371 0.099106 0.204314 120 121 122 123 124 125 1.84638 1.84693 1.84774 1.86153 1.90042 1.90192 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000898 -0.000763 0.010215 -0.013960 0.000245 0.000111 0Fe 2s 0.000349 0.000238 -0.002830 -0.000720 0.000113 0.000014 0Fe 3s -0.011726 -0.010048 0.135481 -0.195137 0.003577 0.001554 0Fe 4s 0.016969 0.016206 -0.191676 0.152395 -0.004840 -0.001834 0Fe 5s -0.123996 -0.138027 1.410097 0.182002 0.020584 0.010463 0Fe 6s 0.006674 0.007681 -0.063164 -0.120535 -0.000967 -0.000075 0Fe 1pz -0.007224 -0.007879 0.074811 0.049804 0.000647 0.001291 0Fe 1px 0.029574 0.008882 0.001677 -0.000350 -0.002905 0.064104 0Fe 1py -0.008795 0.027892 0.004739 0.001743 -0.061788 -0.002614 0Fe 2pz 0.026619 0.029397 -0.276514 -0.198934 -0.002415 -0.005060 0Fe 2px -0.117657 -0.035316 -0.007104 0.001399 0.011616 -0.256197 0Fe 2py 0.034967 -0.110981 -0.018603 -0.006962 0.246894 0.010442 0Fe 3pz -0.030355 -0.038189 0.342789 0.294224 0.003425 0.007800 0Fe 3px 0.261757 0.077792 0.022326 -0.000618 -0.019305 0.428515 0Fe 3py -0.077843 0.250905 0.034449 0.011990 -0.414107 -0.017447 0Fe 1dz2 -0.000563 0.000917 -0.005960 -0.002758 -0.000911 -0.001260 0Fe 1dxz -0.018917 -0.005458 -0.002298 -0.000140 0.001704 -0.030995 0Fe 1dyz 0.005716 -0.019603 -0.000883 0.000118 0.031076 0.001361 0Fe 1dx2y2 0.000673 -0.000481 -0.000313 -0.000463 0.008857 0.000936 0Fe 1dxy -0.001145 0.000089 -0.000013 -0.000050 -0.000315 -0.010494 0Fe 2dz2 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-0.089727 0.297534 0.009522 0.014927 0.336162 0.005590 0Fe 4dx2y2 -0.013710 0.017806 0.000291 0.008918 0.445264 0.024413 0Fe 4dxy 0.009420 -0.004497 0.000900 -0.001246 0.010214 -0.436819 0Fe 1f0 -0.000305 0.000614 -0.003399 -0.009960 -0.000660 -0.001695 0Fe 1f+1 -0.012531 -0.003903 -0.001534 0.000284 0.001784 -0.032480 0Fe 1f-1 0.003580 -0.013179 -0.001127 -0.000174 0.032043 0.001220 0Fe 1f+2 0.002482 -0.007052 -0.000499 0.000194 0.007636 0.001436 0Fe 1f-2 -0.007706 -0.001691 -0.000767 -0.000239 -0.000704 -0.009090 0Fe 1f+3 0.000283 -0.000150 -0.000101 0.000044 0.000177 -0.000056 0Fe 1f-3 0.000262 0.000636 -0.006553 0.005973 -0.000406 -0.000351 1N 1s 0.001855 0.001682 -0.017652 0.004296 -0.000127 0.000136 1N 2s 0.006982 0.006349 -0.066964 0.014304 -0.000490 0.000407 1N 3s -0.123098 -0.113275 1.202587 -0.019334 0.007812 -0.000068 1N 4s 0.423625 0.388895 -4.117579 -0.463450 -0.021960 -0.007919 1N 5s 0.250467 0.240753 -2.594694 0.141224 -0.020055 -0.013486 1N 1pz 0.011676 0.007557 -0.087172 -0.017829 0.003769 0.008621 1N 1px 0.137538 0.039154 0.020495 0.002891 -0.018961 0.417971 1N 1py -0.040041 0.137513 0.011081 -0.001500 -0.410794 -0.019043 1N 2pz -0.264843 -0.240345 2.564339 0.424480 0.008755 0.000276 1N 2px -0.177243 -0.047169 -0.080993 -0.012835 0.021892 -0.493632 1N 2py 0.050474 -0.184008 0.012913 0.004909 0.484297 0.022135 1N 3pz 0.033863 0.033412 -0.432826 0.596206 -0.012816 -0.001318 1N 3px 0.693120 0.200400 0.096478 -0.001998 -0.016230 0.375033 1N 3py -0.212246 0.709563 0.042352 0.021046 -0.353140 -0.016955 1N 1dz2 0.000518 -0.000071 0.000250 -0.003620 0.000161 0.000323 1N 1dxz 0.011011 0.003290 0.001470 0.000277 -0.000418 0.005828 1N 1dyz -0.003255 0.011399 0.000626 0.000020 -0.005840 -0.000181 1N 1dx2y2 -0.001553 0.004504 0.000259 -0.000104 -0.006344 -0.000482 1N 1dxy 0.005343 0.001299 0.000619 0.000112 -0.000130 0.005819 1N 2dz2 0.139338 0.131118 -1.414420 -0.007761 -0.016720 -0.019831 1N 2dxz -0.014876 -0.007010 0.049707 0.000417 0.015230 -0.335738 1N 2dyz 0.004833 -0.011124 -0.026014 0.005085 0.327447 0.017345 1N 2dx2y2 0.002592 -0.005492 -0.001030 -0.001551 -0.054675 0.005399 1N 2dxy -0.002168 0.000177 0.000166 0.000156 -0.008928 0.041179 1N 1f0 -0.009709 -0.008929 0.096295 0.005740 0.000804 0.000919 1N 1f+1 -0.000408 0.000394 -0.005463 -0.000282 -0.000445 0.007976 1N 1f-1 0.000136 -0.001280 0.003008 0.000219 -0.007818 -0.000256 1N 1f+2 -0.001263 0.004367 0.000370 0.000066 -0.001132 -0.000355 1N 1f-2 0.004151 0.001194 0.000508 0.000084 0.000242 0.001692 1N 1f+3 0.000111 0.000157 0.000035 0.000003 -0.000049 0.000353 1N 1f-3 0.000471 0.000281 -0.003486 -0.001628 0.000322 0.000049 2O 1s 0.000779 0.000764 -0.008266 -0.001132 -0.000069 -0.000088 2O 2s 0.000979 0.001021 -0.011139 -0.002506 -0.000114 -0.000203 2O 3s 0.035274 0.032507 -0.348579 -0.009253 -0.002234 -0.000829 2O 4s -0.215976 -0.203235 2.194611 0.012432 0.016781 0.010280 2O 5s -0.262436 -0.225995 2.349368 0.871159 0.000335 0.000270 2O 1pz -0.020996 -0.019149 0.197297 0.093017 0.000433 0.000936 2O 1px 0.016624 0.005175 -0.003011 -0.001727 -0.000659 0.019609 2O 1py -0.004682 0.013742 0.004966 0.001278 -0.021195 -0.000662 2O 2pz -0.176454 -0.165315 1.774755 0.075976 0.011668 0.006504 2O 2px 0.020997 0.008770 -0.038017 -0.001435 0.001852 -0.048118 2O 2py -0.007727 0.016235 0.021906 0.002193 0.048895 0.002353 2O 3pz -0.145180 -0.122635 1.294734 0.384103 0.000258 -0.003728 2O 3px -0.246168 -0.069185 -0.061899 -0.012606 0.011955 -0.263477 2O 3py 0.074030 -0.256930 -0.000353 0.002284 0.254298 0.012653 2O 1dz2 0.000583 0.000837 -0.008506 -0.000446 -0.000103 -0.000133 2O 1dxz -0.005724 -0.001689 -0.000367 -0.000079 0.000079 -0.002369 2O 1dyz 0.001749 -0.005744 -0.000595 -0.000126 0.002236 0.000123 2O 1dx2y2 0.000122 0.000086 0.000023 -0.000012 -0.001019 0.000014 2O 1dxy -0.000108 0.000111 0.000006 0.000002 -0.000086 0.000956 2O 2dz2 -0.116999 -0.100676 1.076060 0.261143 -0.000909 -0.007704 2O 2dxz -0.126000 -0.032891 -0.062120 -0.011986 0.014221 -0.303226 2O 2dyz 0.037035 -0.139571 0.017433 0.007776 0.295123 0.015123 2O 2dx2y2 0.000877 0.007199 0.001446 0.000500 -0.001555 0.006665 2O 2dxy 0.000931 0.003461 -0.000145 -0.000277 -0.006419 -0.004002 2O 1f0 -0.008902 -0.008320 0.088264 0.010519 0.000643 0.000608 2O 1f+1 0.001061 0.000627 -0.004819 -0.000563 -0.000313 0.005238 2O 1f-1 -0.000389 0.000231 0.002735 0.000287 -0.005282 -0.000164 2O 1f+2 -0.000049 0.000119 0.000055 -0.000033 -0.001333 -0.000243 2O 1f-2 0.000280 0.000081 -0.000067 0.000005 0.000132 0.001371 2O 1f+3 -0.000001 0.000004 0.000001 -0.000001 -0.000039 0.000010 2O 1f-3 0.000017 0.000017 -0.000111 -0.000055 0.000014 0.000039 3Cl 1s 0.003991 -0.013254 -0.001871 0.004356 0.000208 0.000001 3Cl 2s 0.002776 -0.009253 -0.001226 0.003045 -0.000859 -0.000042 3Cl 3s -0.029785 0.098879 0.014045 -0.032336 -0.002428 -0.000045 3Cl 4s 0.177656 -0.585853 -0.090879 0.174739 0.067365 0.002495 3Cl 5s -0.328342 1.069844 0.188497 -0.263572 -0.205647 -0.007414 3Cl 1pz -0.003395 0.009084 0.007337 -0.005248 -0.013506 -0.000384 3Cl 1px -0.003885 -0.001281 -0.000757 0.000020 -0.000324 0.011910 3Cl 1py -0.015273 0.047969 0.014621 -0.027048 -0.008755 -0.000116 3Cl 2pz -0.003161 0.008422 0.006986 -0.006247 -0.009830 -0.000209 3Cl 2px -0.005078 -0.001620 -0.000890 -0.000011 -0.000369 0.011366 3Cl 2py -0.015080 0.047316 0.015376 -0.034011 -0.002166 0.000215 3Cl 3pz 0.016364 -0.044408 -0.034197 0.032075 0.049814 0.001086 3Cl 3px 0.025684 0.008238 0.004469 0.000036 0.001858 -0.056721 3Cl 3py 0.076776 -0.241604 -0.076508 0.171341 0.013118 -0.000965 3Cl 4pz -0.015893 0.056708 -0.002539 -0.036823 0.028297 0.001427 3Cl 4px -0.037993 -0.012140 -0.004772 -0.000407 -0.000832 -0.002231 3Cl 4py -0.060957 0.196893 0.057162 -0.196537 0.037196 0.002850 3Cl 5pz 0.101986 -0.405190 0.152498 0.028497 -0.193130 -0.002334 3Cl 5px 0.128114 0.044755 0.011140 0.002834 -0.009741 0.337667 3Cl 5py 0.203290 -0.648578 -0.173129 0.294325 0.209200 0.007875 3Cl 1dz2 -0.034082 0.111628 0.139768 -0.182294 -0.342464 -0.013967 3Cl 1dxz 0.269084 0.082430 0.033910 0.001098 0.010306 0.050009 3Cl 1dyz 0.141191 -0.642166 0.399478 0.139652 -0.255080 -0.003650 3Cl 1dx2y2 -0.155430 0.443891 0.240493 -0.450926 0.022116 0.000931 3Cl 1dxy 0.266491 0.088792 0.019428 0.004801 -0.013394 0.440201 3Cl 2dz2 0.047760 -0.146100 -0.170036 0.192805 0.390663 0.015585 3Cl 2dxz -0.263738 -0.081609 -0.032651 -0.001407 -0.010067 -0.063488 3Cl 2dyz -0.165259 0.722476 -0.395074 -0.145740 0.234477 0.001672 3Cl 2dx2y2 0.187891 -0.547313 -0.266194 0.461780 0.047193 0.001994 3Cl 2dxy -0.281758 -0.094625 -0.021608 -0.004879 0.015557 -0.489371 3Cl 1f0 0.024426 -0.130519 0.101892 0.115579 -0.045059 0.004560 3Cl 1f+1 0.016246 0.006113 0.000147 -0.000283 -0.011754 0.129824 3Cl 1f-1 0.004880 0.000350 -0.085597 0.123801 0.278951 0.015389 3Cl 1f+2 0.031127 -0.150941 0.102715 0.150311 -0.274978 -0.010859 3Cl 1f-2 -0.085982 -0.027635 -0.009511 -0.000025 -0.014760 0.057756 3Cl 1f+3 -0.097969 -0.031609 -0.008813 0.000676 0.001847 -0.194833 3Cl 1f-3 -0.041596 0.126839 0.062614 -0.260873 0.169879 0.011121 4Cl 1s 0.009558 0.009960 0.001094 0.004725 -0.000066 -0.000031 4Cl 2s 0.006707 0.006962 0.000830 0.003328 0.000550 -0.000884 4Cl 3s -0.071318 -0.074318 -0.008096 -0.035099 0.000974 -0.000534 4Cl 4s 0.423989 0.441921 0.041785 0.191804 -0.034826 0.050032 4Cl 5s -0.777751 -0.810725 -0.060270 -0.297861 0.109060 -0.166982 4Cl 1pz -0.008473 -0.008241 0.003410 -0.004840 0.006684 -0.009599 4Cl 1px 0.028758 0.034283 -0.003149 0.026132 0.000680 0.009689 4Cl 1py 0.020640 0.014649 -0.001372 0.014059 -0.012143 -0.002508 4Cl 2pz -0.008253 -0.007819 0.002796 -0.005907 0.004417 -0.005909 4Cl 2px 0.028094 0.034444 -0.004005 0.032586 0.003701 0.004449 4Cl 2py 0.021241 0.013662 -0.001838 0.017549 -0.010093 -0.005222 4Cl 3pz 0.042429 0.040492 -0.012867 0.030137 -0.022452 0.030145 4Cl 3px -0.142799 -0.175229 0.018928 -0.163683 -0.016896 -0.023836 4Cl 3py -0.107884 -0.069676 0.008560 -0.088137 0.051182 0.025121 4Cl 4pz -0.043589 -0.042527 -0.023925 -0.036873 -0.021008 0.035687 4Cl 4px 0.109164 0.146531 -0.012500 0.181817 0.015314 -0.032369 4Cl 4py 0.096912 0.046789 -0.006516 0.099234 0.006820 -0.019091 4Cl 5pz 0.255030 0.268443 0.236406 0.048673 0.115087 -0.161651 4Cl 5px -0.373628 -0.476989 0.017095 -0.269134 0.244352 -0.052905 4Cl 5py -0.316220 -0.174806 0.019087 -0.157078 -0.196099 -0.243057 4Cl 1dz2 -0.096495 -0.103764 0.115458 -0.164938 0.187240 -0.276398 4Cl 1dxz -0.229848 -0.439503 -0.454157 -0.141966 -0.109112 0.211338 4Cl 1dyz -0.367988 -0.029479 -0.268081 -0.076742 -0.114615 0.080089 4Cl 1dx2y2 0.016435 0.332710 -0.057580 0.231600 -0.326577 -0.222009 4Cl 1dxy 0.387839 0.218352 -0.139278 0.394494 0.196221 0.098373 4Cl 2dz2 0.126913 0.135002 -0.135737 0.177668 -0.213818 0.316950 4Cl 2dxz 0.281509 0.489754 0.466036 0.150602 0.095103 -0.198314 4Cl 2dyz 0.391643 0.061713 0.272365 0.081785 0.118573 -0.063574 4Cl 2dx2y2 -0.045005 -0.383019 0.057516 -0.237552 0.382148 0.214987 4Cl 2dxy -0.460837 -0.281660 0.139736 -0.406963 -0.186130 -0.162403 4Cl 1f0 0.073333 0.075968 0.123424 0.116422 0.026887 -0.034790 4Cl 1f+1 -0.008013 -0.018197 0.071137 -0.102125 0.181358 -0.172424 4Cl 1f-1 -0.016384 0.000694 0.043861 -0.060198 -0.015471 -0.170564 4Cl 1f+2 0.011891 -0.102007 -0.067161 -0.081181 -0.124022 0.108595 4Cl 1f-2 -0.106647 -0.044322 -0.105190 -0.132419 -0.102785 0.220652 4Cl 1f+3 0.071871 -0.065726 -0.003462 -0.002001 0.170599 0.111418 4Cl 1f-3 -0.090978 -0.093914 0.039811 -0.255881 -0.085044 0.145214 5Cl 1s -0.013435 0.003359 -0.001701 0.004431 -0.000122 0.000017 5Cl 2s -0.009456 0.002327 -0.001106 0.003131 0.000452 0.000947 5Cl 3s 0.100222 -0.025067 0.012761 -0.032894 0.001330 0.000677 5Cl 4s -0.593911 0.149502 -0.082083 0.178361 -0.032821 -0.053234 5Cl 5s 1.084196 -0.275380 0.165668 -0.272792 0.098780 0.176626 5Cl 1pz 0.012093 -0.003302 0.006108 -0.005252 0.006102 0.009933 5Cl 1px 0.040976 -0.013858 0.011409 -0.024888 -0.001577 0.009569 5Cl 1py -0.024583 0.001564 -0.007089 0.013337 -0.012389 0.000818 5Cl 2pz 0.011795 -0.002991 0.005398 -0.006501 0.004062 0.005621 5Cl 2px 0.040584 -0.014391 0.012054 -0.031340 -0.004107 0.004293 5Cl 2py -0.024549 0.000326 -0.007635 0.016823 -0.010508 0.003570 5Cl 3pz -0.060986 0.015543 -0.026318 0.033056 -0.020832 -0.028942 5Cl 3px -0.206367 0.073203 -0.060185 0.157345 0.018915 -0.023317 5Cl 3py 0.124836 -0.001969 0.038151 -0.084416 0.053343 -0.016730 5Cl 4pz 0.069863 -0.013784 -0.009623 -0.040526 -0.016547 -0.042268 5Cl 4px 0.164987 -0.066554 0.046614 -0.176674 -0.010881 -0.029685 5Cl 4py -0.104453 -0.012049 -0.032452 0.096129 0.004846 0.015890 5Cl 5pz -0.427771 0.086698 0.150121 0.049490 0.088528 0.168071 5Cl 5px -0.539252 0.206401 -0.137655 0.254797 -0.245922 -0.080951 5Cl 5py 0.353191 0.017489 0.101204 -0.147783 -0.213837 0.227534 5Cl 1dz2 0.067528 -0.030095 0.170753 -0.152674 0.169750 0.311425 5Cl 1dxz -0.535972 0.238326 0.344428 0.153064 0.058714 0.204398 5Cl 1dyz 0.396435 0.186374 -0.168455 -0.081093 -0.116340 -0.084912 5Cl 1dx2y2 -0.155578 0.269956 -0.096530 0.223031 -0.348161 0.185768 5Cl 1dxy 0.396381 0.001326 0.248678 -0.384171 -0.194723 0.086013 5Cl 2dz2 -0.099572 0.040577 -0.198454 0.163732 -0.191542 -0.352232 5Cl 2dxz 0.612425 -0.254871 -0.338941 -0.161001 -0.042092 -0.186746 5Cl 2dyz -0.438563 -0.170980 0.164134 0.086115 0.120822 0.066033 5Cl 2dx2y2 0.201244 -0.296696 0.106032 -0.227415 0.402761 -0.174927 5Cl 2dxy -0.488420 0.013598 -0.268942 0.393642 0.189295 -0.149943 5Cl 1f0 -0.130312 0.019227 0.090494 0.124188 0.006209 0.018364 5Cl 1f+1 0.017217 0.007195 -0.088145 0.084100 -0.174494 -0.198694 5Cl 1f-1 -0.004599 0.002499 0.050951 -0.051064 -0.023692 0.181697 5Cl 1f+2 0.056946 -0.093652 -0.053801 -0.086253 -0.093758 -0.107280 5Cl 1f-2 -0.144957 -0.023112 0.067737 0.148534 0.086250 0.222825 5Cl 1f+3 0.028015 0.089066 0.012789 -0.002173 -0.186932 0.089991 5Cl 1f-3 0.113572 -0.036145 0.071476 -0.247289 -0.064919 -0.138912 126 127 128 129 130 131 1.92567 1.92601 1.97750 2.00282 2.01226 2.01272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000105 -0.000100 0.018119 0.000048 -0.000867 -0.000254 0Fe 2s 0.000074 -0.000040 0.010080 0.000041 -0.000821 -0.000227 0Fe 3s 0.001581 -0.001445 0.267367 0.000727 -0.013377 -0.003894 0Fe 4s -0.001771 0.002224 -0.418739 -0.001241 0.021299 0.005948 0Fe 5s -0.007949 -0.014068 2.923232 0.006631 -0.043961 -0.005417 0Fe 6s -0.001798 0.000969 -0.041041 -0.000359 0.011158 0.003148 0Fe 1pz -0.000901 0.001878 -0.027058 -0.000068 0.001863 0.000683 0Fe 1px 0.016326 0.074805 0.000945 0.000267 -0.002545 0.012560 0Fe 1py 0.076525 -0.016871 -0.000220 0.000037 -0.011919 -0.002306 0Fe 2pz 0.003580 -0.007681 0.128001 0.000307 -0.007849 -0.002795 0Fe 2px -0.065707 -0.301086 -0.004203 -0.001058 0.009861 -0.048457 0Fe 2py -0.307958 0.067885 0.001075 -0.000138 0.045829 0.008889 0Fe 3pz -0.005623 0.014238 -0.382782 -0.000796 0.015936 0.005117 0Fe 3px 0.113851 0.521528 0.010705 0.001833 -0.014367 0.069153 0Fe 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-0.000259 -0.000567 1N 1dxz 0.006006 0.028966 0.000018 -0.000008 0.002857 -0.014813 1N 1dyz 0.028236 -0.006351 0.000244 -0.000073 0.015367 0.002770 1N 1dx2y2 -0.013222 0.002030 -0.000117 -0.000007 0.003248 0.000807 1N 1dxy -0.003160 -0.012132 -0.000101 0.000001 0.000310 -0.003784 1N 2dz2 0.013566 -0.013434 -1.654842 -0.002683 0.019869 0.020677 1N 2dxz -0.134047 -0.604650 0.061446 0.002178 -0.085947 0.462029 1N 2dyz -0.609892 0.128805 -0.037108 0.001948 -0.466411 -0.087620 1N 2dx2y2 -0.103054 0.036050 -0.000848 -0.000097 0.027404 -0.005540 1N 2dxy -0.011663 -0.123428 0.000093 -0.000087 0.013373 -0.013934 1N 1f0 -0.000332 -0.000945 0.100106 0.000155 -0.000528 0.000833 1N 1f+1 -0.000400 -0.003609 -0.005474 0.000062 -0.002543 0.013658 1N 1f-1 -0.002744 0.000890 0.002817 0.000066 -0.013901 -0.002570 1N 1f+2 0.010326 -0.002081 0.000066 -0.000015 -0.000164 -0.000534 1N 1f-2 0.002252 0.010231 -0.000055 0.000013 0.000340 0.000981 1N 1f+3 0.000337 0.000345 0.000166 0.000319 -0.000071 0.000364 1N 1f-3 -0.000350 0.000364 -0.000063 -0.000004 0.000427 0.000104 2O 1s 0.000068 0.000094 -0.017786 -0.000031 0.000138 -0.000012 2O 2s 0.000146 0.000160 -0.037623 -0.000068 0.000289 -0.000050 2O 3s 0.000927 0.002561 -0.252795 -0.000376 0.002232 0.000526 2O 4s -0.008536 -0.018519 2.457497 0.004100 -0.022302 -0.001867 2O 5s -0.010027 -0.016256 0.715171 0.000326 0.003255 -0.002428 2O 1pz -0.000305 -0.005920 0.217572 0.000257 0.002069 0.007406 2O 1px -0.034131 -0.158376 -0.006208 0.001133 -0.055315 0.298403 2O 1py -0.155792 0.033373 0.000516 0.001243 -0.302128 -0.056501 2O 2pz -0.007168 -0.012165 1.769097 0.002939 -0.016580 -0.004784 2O 2px 0.015034 0.069478 -0.038903 -0.000503 0.027205 -0.145604 2O 2py 0.067179 -0.014679 0.022052 -0.000569 0.147850 0.027629 2O 3pz -0.000505 -0.028658 0.804068 0.000912 0.001935 0.006047 2O 3px -0.170100 -0.783582 -0.021408 0.000394 -0.045262 0.245910 2O 3py -0.782820 0.169105 0.006332 0.001312 -0.254526 -0.047106 2O 1dz2 0.000163 -0.000280 -0.013268 -0.000022 0.000021 -0.000155 2O 1dxz -0.001931 -0.008826 0.000491 -0.000031 0.000709 -0.003743 2O 1dyz -0.008822 0.001914 -0.000283 -0.000010 0.003659 0.000686 2O 1dx2y2 -0.000002 0.000216 0.000002 0.000000 0.000248 0.000145 2O 1dxy 0.000147 -0.000328 -0.000001 0.000001 -0.000008 -0.000394 2O 2dz2 0.004175 -0.044293 1.147817 0.001628 0.002323 0.024723 2O 2dxz -0.176281 -0.817110 -0.048091 0.002030 -0.105971 0.570649 2O 2dyz -0.814341 0.176049 0.019070 0.002596 -0.580445 -0.108122 2O 2dx2y2 0.062890 0.006006 0.000725 -0.000080 0.006205 -0.012060 2O 2dxy 0.026605 0.035264 -0.000274 0.000017 0.011198 0.012406 2O 1f0 -0.000164 -0.001103 0.067430 0.000110 -0.000062 0.001293 2O 1f+1 -0.002014 -0.008637 -0.003771 0.000062 -0.004056 0.021967 2O 1f-1 -0.008519 0.001627 0.001795 0.000096 -0.022290 -0.004181 2O 1f+2 -0.003848 0.001135 0.000029 -0.000006 0.001333 -0.000566 2O 1f-2 -0.000588 -0.004285 -0.000091 -0.000005 0.000862 -0.000255 2O 1f+3 -0.000122 -0.000036 0.000007 0.000018 0.000039 -0.000022 2O 1f-3 0.000041 -0.000131 -0.000004 -0.000000 -0.000009 -0.000013 3Cl 1s -0.001423 0.000310 0.001992 0.000006 -0.000956 -0.000193 3Cl 2s 0.000106 -0.000022 0.001131 0.000004 -0.001310 -0.000249 3Cl 3s 0.011753 -0.002563 -0.015305 -0.000044 0.007000 0.001416 3Cl 4s -0.140029 0.030475 0.109269 0.000293 -0.029893 -0.006225 3Cl 5s 0.377356 -0.082581 -0.235276 -0.000403 0.000425 0.001161 3Cl 1pz -0.030774 0.006190 -0.029622 -0.000628 0.000694 -0.000487 3Cl 1px -0.003783 -0.020658 0.000482 -0.030326 0.004675 -0.024758 3Cl 1py 0.027705 -0.006266 0.007399 0.000203 -0.034760 -0.006204 3Cl 2pz -0.038800 0.007912 -0.030232 -0.000745 0.001470 -0.000440 3Cl 2px -0.003531 -0.020129 0.000504 -0.036178 0.005210 -0.027673 3Cl 2py 0.018647 -0.004353 0.012155 0.000259 -0.041024 -0.007333 3Cl 3pz 0.195341 -0.039811 0.156470 0.003838 -0.007109 0.002358 3Cl 3px 0.018064 0.102701 -0.002608 0.186735 -0.026970 0.143210 3Cl 3py -0.098299 0.022874 -0.059779 -0.001309 0.211659 0.037783 3Cl 4pz -0.167600 0.035127 -0.098367 -0.003648 0.009615 -0.001370 3Cl 4px -0.004559 -0.035899 0.001871 -0.179845 0.021344 -0.113816 3Cl 4py -0.017182 0.002348 0.060064 0.001233 -0.188984 -0.033473 3Cl 5pz -0.394954 0.079113 -0.018243 0.001347 0.056861 0.010356 3Cl 5px -0.051174 -0.277947 -0.001778 0.067947 0.010759 -0.062871 3Cl 5py -0.116288 0.026266 0.169720 0.000094 0.029873 0.003891 3Cl 1dz2 -0.242864 0.055706 -0.119457 0.000259 0.017839 0.003811 3Cl 1dxz 0.023089 0.071142 0.002940 0.005123 0.000599 -0.003777 3Cl 1dyz -0.214574 0.038790 -0.081689 0.000396 0.013760 0.001241 3Cl 1dx2y2 -0.018276 0.001732 -0.087138 -0.000547 0.014718 0.003889 3Cl 1dxy -0.069397 -0.346636 -0.000251 0.020515 0.017176 -0.092160 3Cl 2dz2 0.234245 -0.053955 0.139240 -0.000240 -0.029874 -0.006374 3Cl 2dxz -0.025411 -0.075800 -0.002935 -0.007134 -0.000026 0.001960 3Cl 2dyz 0.315658 -0.059903 0.059253 -0.000605 -0.022725 -0.002693 3Cl 2dx2y2 -0.066078 0.016897 0.125668 0.000669 -0.022558 -0.005406 3Cl 2dxy 0.073225 0.372952 0.000975 -0.026385 -0.019368 0.104882 3Cl 1f0 0.169841 -0.037374 0.141976 0.004056 0.148263 0.022538 3Cl 1f+1 -0.000599 -0.006136 -0.017428 0.095047 0.006945 -0.113723 3Cl 1f-1 0.031315 -0.006811 0.223911 -0.009061 0.212586 0.028366 3Cl 1f+2 0.259838 -0.061523 -0.248295 0.009150 -0.117711 -0.029985 3Cl 1f-2 0.008280 0.041852 -0.012596 -0.261992 0.042332 -0.296090 3Cl 1f+3 0.050995 0.207472 -0.001791 -0.495802 -0.071860 0.364410 3Cl 1f-3 -0.058536 0.011079 0.207461 -0.002321 0.038613 -0.004294 4Cl 1s 0.001019 0.001178 0.001946 0.000013 0.000336 -0.000562 4Cl 2s -0.000022 -0.000035 0.001106 -0.000028 0.000622 -0.000904 4Cl 3s -0.008379 -0.009632 -0.014963 -0.000106 -0.002388 0.004069 4Cl 4s 0.097598 0.109162 0.107691 0.000948 0.005747 -0.014628 4Cl 5s -0.260780 -0.287575 -0.232303 -0.002443 0.026802 -0.016976 4Cl 1pz 0.021075 0.023087 -0.028445 0.000792 -0.001926 -0.000252 4Cl 1px 0.023648 0.011097 -0.006896 0.015622 -0.031244 0.016884 4Cl 1py -0.003726 0.023949 -0.004608 -0.025977 0.003473 0.027742 4Cl 2pz 0.026453 0.029002 -0.028730 0.001006 -0.002838 0.000096 4Cl 2px 0.018015 0.005182 -0.011256 0.018414 -0.036279 0.020130 4Cl 2py -0.006502 0.020592 -0.007160 -0.031046 0.003160 0.031696 4Cl 3pz -0.133111 -0.145941 0.148843 -0.005119 0.014192 -0.000212 4Cl 3px -0.093662 -0.028994 0.055458 -0.095445 0.187161 -0.104101 4Cl 3py 0.031991 -0.106288 0.035397 0.160110 -0.016637 -0.164056 4Cl 4pz 0.112315 0.123390 -0.091096 0.005098 -0.015246 0.001398 4Cl 4px 0.000557 -0.022935 -0.056758 0.091578 -0.162838 0.097205 4Cl 4py -0.028736 0.023793 -0.034976 -0.154148 0.005671 0.138424 4Cl 5pz 0.279185 0.303751 -0.016604 -0.001090 -0.041064 0.054245 4Cl 5px 0.030763 -0.173582 -0.142880 -0.035557 0.015933 -0.050572 4Cl 5py -0.212430 0.121157 -0.081985 0.056987 0.058726 0.020239 4Cl 1dz2 0.165602 0.189752 -0.114029 -0.000278 -0.008688 0.017980 4Cl 1dxz -0.164454 -0.127528 0.072739 -0.002593 0.006793 -0.017727 4Cl 1dyz -0.029652 -0.122066 0.040794 0.003820 0.011818 -0.003743 4Cl 1dx2y2 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5Cl 1f-1 0.007477 -0.003254 -0.111204 -0.052744 0.123658 0.053675 5Cl 1f+2 0.081925 -0.106762 0.131909 0.246200 0.225889 -0.169770 5Cl 1f-2 -0.052128 0.226386 -0.215046 0.138962 0.195982 0.051618 5Cl 1f+3 -0.203770 -0.063566 0.006158 -0.490448 0.373243 -0.145037 5Cl 1f-3 0.018354 -0.041655 0.194220 0.004464 -0.009166 -0.025008 132 133 134 135 136 137 2.02256 2.03235 2.03247 2.03255 2.03331 2.03546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000003 0.001183 0.003223 -0.019714 0.003123 0.000742 0Fe 2s -0.000009 0.001344 0.003556 -0.021627 0.003418 0.000816 0Fe 3s -0.000063 0.018625 0.050578 -0.309154 0.048958 0.011636 0Fe 4s -0.000015 -0.030927 -0.083936 0.513306 -0.081190 -0.020554 0Fe 5s 0.005772 0.021142 0.109087 -0.759875 0.120397 0.083351 0Fe 6s 0.000006 -0.024072 -0.058352 0.344682 -0.054053 -0.010119 0Fe 1pz 0.000013 -0.002239 -0.005891 0.036399 -0.005851 -0.001228 0Fe 1px -0.000153 -0.002221 0.002693 -0.001249 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0Fe 2dx2y2 -0.000079 -0.005095 -0.003367 0.000004 0.000754 -0.001232 0Fe 2dxy -0.001179 -0.002543 0.004078 0.000355 -0.001366 0.002465 0Fe 3dz2 0.000088 -0.010074 -0.022784 0.123215 -0.018817 -0.003630 0Fe 3dxz -0.001405 0.011814 -0.014212 -0.008172 0.007476 -0.069365 0Fe 3dyz 0.000121 0.029741 0.016646 0.018996 -0.010973 0.016893 0Fe 3dx2y2 0.000503 0.002583 0.001738 0.003961 -0.002383 0.004347 0Fe 3dxy 0.003343 -0.000988 -0.001697 -0.002531 -0.006966 -0.024031 0Fe 4pz -0.003466 0.072485 0.147191 -0.827278 0.131270 -0.005813 0Fe 4px 0.005163 0.059183 -0.079334 0.026726 0.085515 0.030951 0Fe 4py -0.000167 0.110918 0.073382 -0.031600 -0.007974 0.026064 0Fe 4dz2 0.000453 -0.012018 -0.028646 0.170427 -0.027566 0.010440 0Fe 4dxz -0.014530 0.000181 -0.009065 -0.002843 -0.020073 0.223608 0Fe 4dyz -0.004715 -0.050045 -0.024743 -0.011749 0.022302 -0.071263 0Fe 4dx2y2 -0.002475 -0.136410 -0.084188 -0.028667 0.032359 -0.060640 0Fe 4dxy -0.008029 -0.052487 0.078830 0.010456 -0.038018 0.178492 0Fe 1f0 -0.000056 0.001716 0.004411 -0.026965 0.004367 0.001137 0Fe 1f+1 -0.000418 0.000484 -0.000881 0.001778 0.001478 0.003542 0Fe 1f-1 -0.000079 0.000513 0.000610 -0.001533 0.000323 -0.000397 0Fe 1f+2 -0.000104 -0.001585 -0.001213 0.001788 -0.000474 0.000608 0Fe 1f-2 -0.000490 -0.001146 0.001795 -0.000903 -0.001050 -0.005085 0Fe 1f+3 0.004462 0.000305 -0.000326 0.000206 0.000615 0.000028 0Fe 1f-3 -0.000042 -0.001399 -0.004059 0.025859 -0.004152 -0.001320 1N 1s 0.000089 -0.002077 -0.004558 0.026049 -0.004094 -0.000225 1N 2s 0.000279 -0.006757 -0.015003 0.086089 -0.013540 -0.000917 1N 3s -0.001155 0.045091 0.109967 -0.651645 0.103049 0.016679 1N 4s -0.000656 -0.052739 -0.156327 0.978632 -0.156183 -0.048813 1N 5s -0.007247 0.116205 0.224287 -1.218157 0.188786 -0.023643 1N 1pz -0.000910 0.008824 0.016255 -0.109081 0.016727 -0.001357 1N 1px -0.027594 0.055361 -0.087908 -0.016520 -0.018193 -0.087592 1N 1py -0.002477 0.098070 0.060287 0.061587 -0.024602 -0.000821 1N 2pz 0.005351 -0.034368 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-0.027599 1N 1f0 0.000098 -0.000681 -0.000197 -0.002887 0.000524 0.001296 1N 1f+1 -0.000587 0.001221 -0.001901 -0.000237 -0.000337 -0.002549 1N 1f-1 -0.000052 0.002269 0.001403 0.001360 -0.000616 0.000226 1N 1f+2 -0.000001 -0.000737 -0.000347 -0.000122 0.000198 -0.000409 1N 1f-2 -0.000026 -0.000270 0.000144 -0.000123 -0.000452 0.001173 1N 1f+3 0.000357 0.000043 -0.000127 0.000058 0.000024 -0.000058 1N 1f-3 0.000002 -0.000242 -0.000483 0.002738 -0.000432 -0.000066 2O 1s -0.000031 0.000131 0.000013 0.000571 -0.000094 -0.000324 2O 2s -0.000070 0.000288 0.000044 0.001189 -0.000187 -0.000735 2O 3s -0.000251 0.001092 -0.001492 0.015746 -0.002851 -0.003332 2O 4s 0.003322 -0.011264 0.015168 -0.171215 0.029137 0.041358 2O 5s 0.000132 -0.016106 -0.036705 0.220792 -0.033292 -0.009022 2O 1pz 0.000043 -0.004102 -0.008886 0.036620 -0.005634 -0.001236 2O 1px -0.014062 0.036096 -0.054891 -0.013415 -0.004644 -0.102487 2O 1py -0.000888 0.072600 0.043696 0.043684 -0.020688 0.014646 2O 2pz 0.002513 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0.000398 0.004266 2O 1f0 0.000034 -0.000405 -0.000135 -0.002901 0.000519 0.000870 2O 1f+1 -0.001036 0.002225 -0.003323 -0.000493 -0.000325 -0.003278 2O 1f-1 -0.000089 0.003880 0.002370 0.002119 -0.000917 0.000139 2O 1f+2 0.000057 0.000533 0.000492 0.000174 -0.000149 0.000431 2O 1f-2 0.000023 0.000158 -0.000518 -0.000167 0.000146 -0.001162 2O 1f+3 0.000016 0.000020 0.000006 0.000006 -0.000001 0.000001 2O 1f-3 0.000000 -0.000006 -0.000034 0.000102 -0.000012 -0.000040 3Cl 1s -0.000021 0.002178 0.001953 -0.004153 0.000431 0.000231 3Cl 2s -0.000026 0.001783 0.001550 -0.002954 0.000283 0.000150 3Cl 3s 0.000157 -0.016313 -0.014675 0.031479 -0.003287 -0.001769 3Cl 4s -0.000797 0.093343 0.085603 -0.195071 0.021135 0.012580 3Cl 5s 0.001225 -0.188542 -0.169933 0.373201 -0.038882 -0.029687 3Cl 1pz 0.000021 0.006455 0.006302 -0.013226 0.001055 0.000705 3Cl 1px -0.017810 -0.008159 0.014047 0.003539 0.008124 -0.008410 3Cl 1py 0.000040 -0.032791 -0.026421 0.039086 -0.002827 -0.001153 3Cl 2pz 0.000032 0.007103 0.007107 -0.015550 0.001359 0.000727 3Cl 2px -0.021397 -0.009893 0.017159 0.004366 0.009746 -0.008590 3Cl 2py 0.000084 -0.038630 -0.030908 0.043878 -0.003033 -0.000737 3Cl 3pz -0.000144 -0.036889 -0.036832 0.080151 -0.006933 -0.003752 3Cl 3px 0.110623 0.051309 -0.088782 -0.022453 -0.050045 0.045064 3Cl 3py -0.000375 0.200810 0.160911 -0.230304 0.016097 0.004229 3Cl 4pz 0.000028 0.025750 0.027746 -0.064748 0.006660 0.000462 3Cl 4px -0.106954 -0.051697 0.089581 0.022295 0.045557 -0.024907 3Cl 4py 0.000536 -0.194132 -0.156913 0.230735 -0.017411 -0.000291 3Cl 5pz 0.001552 0.063308 0.045917 -0.063354 -0.002960 0.034347 3Cl 5px 0.042103 0.032821 -0.056028 -0.012268 -0.002921 -0.107542 3Cl 5py -0.001281 0.139869 0.136569 -0.356267 0.045093 0.006833 3Cl 1dz2 0.000903 0.028389 0.007356 0.080176 -0.021039 0.018967 3Cl 1dxz -0.001660 0.005979 -0.013061 -0.002195 0.000970 0.000379 3Cl 1dyz 0.000506 0.041983 0.037498 -0.089478 0.007381 0.013604 3Cl 1dx2y2 0.000008 -0.043208 -0.043804 0.125476 -0.015297 -0.006538 3Cl 1dxy 0.003046 0.005110 -0.011174 -0.003591 0.004120 -0.086713 3Cl 2dz2 -0.001097 -0.026471 -0.001560 -0.115333 0.027393 -0.020953 3Cl 2dxz 0.004117 -0.006783 0.014783 0.002600 -0.000949 0.002529 3Cl 2dyz -0.000779 -0.055773 -0.049811 0.119589 -0.009866 -0.020278 3Cl 2dx2y2 -0.000255 0.055386 0.059294 -0.186972 0.024068 0.010124 3Cl 2dxy -0.005150 -0.006782 0.014002 0.004195 -0.005235 0.107145 3Cl 1f0 0.017574 -0.053348 -0.043199 -0.101809 0.019826 0.229329 3Cl 1f+1 0.256261 0.202871 -0.131465 0.150839 0.835808 0.225151 3Cl 1f-1 0.014695 0.267337 0.133982 0.343486 -0.095237 -0.018133 3Cl 1f+2 -0.002426 0.325878 0.173877 0.406958 -0.129463 -0.092565 3Cl 1f-2 0.477681 -0.043799 -0.029755 -0.071286 -0.318624 0.155110 3Cl 1f+3 -0.207590 0.009345 0.057910 0.061682 0.257864 0.031377 3Cl 1f-3 0.013818 0.423508 0.252270 0.191822 -0.106712 0.065935 4Cl 1s 0.000049 -0.001614 0.001429 -0.004387 0.000283 -0.000014 4Cl 2s 0.000028 -0.001443 0.001124 -0.003159 0.000208 0.000001 4Cl 3s -0.000372 0.012039 -0.010746 0.033216 -0.002134 0.000086 4Cl 4s 0.002143 -0.066923 0.062683 -0.203779 0.011836 0.000404 4Cl 5s -0.003450 0.137460 -0.121132 0.387066 -0.013668 -0.000441 4Cl 1pz -0.001295 -0.001914 0.005375 -0.017669 0.010633 0.013183 4Cl 1px 0.008956 -0.019499 0.020794 -0.031133 0.004723 -0.008706 4Cl 1py -0.017871 -0.017775 0.001582 -0.024103 -0.004955 0.007820 4Cl 2pz -0.001721 -0.001903 0.006190 -0.020541 0.012478 0.015031 4Cl 2px 0.010571 -0.022955 0.024738 -0.034568 0.005498 -0.010456 4Cl 2py -0.021581 -0.021812 0.001178 -0.027362 -0.005612 0.008064 4Cl 3pz 0.008700 0.009947 -0.032035 0.105994 -0.064581 -0.077922 4Cl 3px -0.054821 0.118952 -0.128646 0.181963 -0.028712 0.054048 4Cl 3py 0.111138 0.112666 -0.006554 0.143512 0.029042 -0.042254 4Cl 4pz -0.008843 -0.003935 0.026479 -0.085486 0.058723 0.064126 4Cl 4px 0.052108 -0.110734 0.130063 -0.182465 0.029078 -0.049600 4Cl 4py -0.106017 -0.114523 0.001963 -0.144289 -0.022267 0.025503 4Cl 5pz -0.000169 -0.047430 0.015404 -0.071535 -0.017832 0.044570 4Cl 5px -0.019361 0.052476 -0.125708 0.295103 -0.018372 -0.007749 4Cl 5py 0.033152 0.093849 0.000828 0.199963 -0.022061 0.079901 4Cl 1dz2 -0.000664 -0.025744 -0.010603 0.063687 -0.013216 0.052874 4Cl 1dxz -0.003943 0.019880 -0.029187 0.080572 -0.004301 -0.017329 4Cl 1dyz 0.001553 0.017606 0.002843 0.052272 -0.006619 -0.011783 4Cl 1dx2y2 -0.004082 0.014182 0.033493 -0.059687 -0.004860 0.057878 4Cl 1dxy 0.001719 -0.028901 0.017327 -0.119109 0.017493 -0.029755 4Cl 2dz2 0.001404 0.027694 0.017648 -0.098206 0.017323 -0.059592 4Cl 2dxz 0.001615 -0.026474 0.035824 -0.107330 0.004066 0.025823 4Cl 2dyz 0.000588 -0.023446 -0.001138 -0.068487 0.007041 0.013803 4Cl 2dx2y2 0.002638 -0.016083 -0.044801 0.088016 0.004368 -0.071014 4Cl 2dxy -0.001846 0.036075 -0.026094 0.173415 -0.023307 0.037372 4Cl 1f0 -0.037328 0.145451 -0.129180 -0.179698 -0.096006 0.387582 4Cl 1f+1 -0.084394 0.153881 -0.041839 -0.186308 0.031004 -0.002314 4Cl 1f-1 0.190409 0.381178 -0.094923 -0.328154 0.005471 0.010716 4Cl 1f+2 0.417687 0.118091 -0.014263 -0.134503 -0.035962 -0.147579 4Cl 1f-2 -0.257136 0.384660 -0.166637 -0.303849 -0.091714 0.037866 4Cl 1f+3 -0.203919 0.014709 -0.140253 -0.048264 0.043098 0.009062 4Cl 1f-3 -0.018916 -0.421240 0.149311 0.068740 0.037788 0.276326 5Cl 1s -0.000046 0.000234 -0.001256 -0.004493 0.001334 0.000293 5Cl 2s -0.000048 0.000142 -0.001222 -0.003281 0.001003 0.000185 5Cl 3s 0.000344 -0.001779 0.009311 0.033990 -0.010083 -0.002181 5Cl 4s -0.001813 0.010996 -0.048999 -0.207149 0.062215 0.011101 5Cl 5s 0.002523 -0.020125 0.102001 0.391904 -0.128251 -0.016672 5Cl 1pz 0.001475 0.000385 -0.000208 -0.020510 -0.003621 -0.015142 5Cl 1px 0.008497 -0.007297 0.020027 0.035052 -0.007706 -0.004383 5Cl 1py 0.017875 -0.006482 -0.012869 -0.022645 0.013534 0.004135 5Cl 2pz 0.001947 0.000483 0.000152 -0.023882 -0.004363 -0.017030 5Cl 2px 0.010030 -0.008979 0.024116 0.039363 -0.008294 -0.005957 5Cl 2py 0.021482 -0.008557 -0.016029 -0.025603 0.015656 0.005549 5Cl 3pz -0.009908 -0.002453 -0.000584 0.123192 0.022713 0.088455 5Cl 3px -0.051910 0.046675 -0.124555 -0.206658 0.043703 0.030782 5Cl 3py -0.110746 0.043922 0.082406 0.134404 -0.081565 -0.028703 5Cl 4pz 0.010347 0.002344 0.004580 -0.099762 -0.025673 -0.070339 5Cl 4px 0.048757 -0.051029 0.117927 0.206253 -0.040236 -0.037708 5Cl 4py 0.105069 -0.049995 -0.082639 -0.135185 0.078055 0.035982 5Cl 5pz -0.002069 -0.004968 -0.035590 -0.082255 0.055770 -0.069992 5Cl 5px -0.015178 0.063772 -0.042308 -0.299214 0.067917 0.045800 5Cl 5py -0.030349 0.056470 0.050847 0.191790 -0.067170 -0.061437 5Cl 1dz2 -0.001832 -0.011134 -0.030084 0.051639 0.004466 -0.085871 5Cl 1dxz -0.004113 0.012884 -0.011412 -0.089721 0.025644 -0.018184 5Cl 1dyz -0.002938 0.014814 0.007154 0.056947 -0.015895 0.011045 5Cl 1dx2y2 0.008386 0.030407 0.011973 -0.058993 0.009938 -0.012660 5Cl 1dxy 0.003142 0.007719 0.011252 0.115376 -0.030511 -0.014884 5Cl 2dz2 0.001043 0.014697 0.035315 -0.083301 0.000551 0.098370 5Cl 2dxz 0.001923 -0.014623 0.014215 0.120173 -0.036590 0.028062 5Cl 2dyz 0.000410 -0.016864 -0.009959 -0.075162 0.023038 -0.015223 5Cl 2dx2y2 -0.007293 -0.038671 -0.014395 0.086438 -0.015241 0.015472 5Cl 2dxy -0.003237 -0.007853 -0.011228 -0.168211 0.044168 0.020814 5Cl 1f0 0.023395 -0.059546 0.212075 -0.112390 0.184687 -0.611655 5Cl 1f+1 -0.126185 0.006461 -0.210116 0.189047 -0.039797 0.205143 5Cl 1f-1 -0.230004 0.038496 0.391141 -0.221145 0.017417 0.199257 5Cl 1f+2 -0.391587 0.013397 0.160521 -0.109119 0.095760 -0.081162 5Cl 1f-2 -0.235149 0.005994 -0.478136 0.212863 -0.127879 0.009456 5Cl 1f+3 -0.212348 0.129406 -0.064655 0.020676 0.032942 -0.078303 5Cl 1f-3 0.007738 -0.031441 -0.474138 -0.011686 0.015147 -0.322331 138 139 140 141 142 143 2.03639 2.03701 2.03748 2.05601 2.08413 2.08453 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.001254 -0.000037 0.005744 0.033270 0.000075 -0.000171 0Fe 2s -0.001378 -0.000010 0.006390 0.041305 0.000060 -0.000195 0Fe 3s -0.019657 -0.000534 0.090225 0.529533 0.001140 -0.002700 0Fe 4s 0.034616 0.000267 -0.150598 -0.961847 -0.001192 0.003688 0Fe 5s -0.136651 0.015231 0.220306 3.211060 -0.019730 0.023828 0Fe 6s 0.016401 0.000440 -0.100454 -0.527195 -0.002717 0.005979 0Fe 1pz 0.002016 0.000091 -0.010260 -0.040893 -0.000503 0.000520 0Fe 1px -0.000136 -0.003881 -0.000409 0.000885 -0.011064 -0.003847 0Fe 1py 0.002167 -0.000778 0.004541 0.000066 0.004277 -0.012217 0Fe 2pz -0.008890 -0.000332 0.043338 0.184741 0.001978 -0.002039 0Fe 2px 0.000555 0.015761 0.001615 -0.003993 0.045044 0.015665 0Fe 2py -0.008754 0.003141 -0.018321 -0.000030 -0.017383 0.049695 0Fe 3pz 0.020869 0.000240 -0.086452 -0.448511 -0.002984 0.002926 0Fe 3px -0.001564 -0.028944 -0.002928 0.009663 -0.082556 -0.028779 0Fe 3py 0.014543 -0.005559 0.033768 -0.001481 0.031605 -0.090679 0Fe 1dz2 -0.001740 -0.000253 0.011161 0.028731 -0.000166 -0.000029 0Fe 1dxz -0.000474 0.001191 -0.000563 -0.001000 -0.011183 -0.004033 0Fe 1dyz 0.000182 -0.000115 0.001854 0.000719 0.003822 -0.011541 0Fe 1dx2y2 0.000544 0.000476 -0.003812 -0.000207 0.002808 -0.007838 0Fe 1dxy 0.000787 0.002790 0.000737 0.000009 -0.008950 -0.002886 0Fe 2dz2 -0.002762 0.000104 0.005727 0.065335 -0.000735 0.000147 0Fe 2dxz 0.006283 -0.002692 0.001873 -0.002622 -0.013171 -0.004224 0Fe 2dyz 0.012430 0.000184 -0.009834 0.002028 0.004820 -0.012715 0Fe 2dx2y2 0.001755 -0.000065 0.000695 -0.000008 -0.005593 0.017430 0Fe 2dxy 0.000429 -0.004444 -0.000041 -0.000061 0.016722 0.006031 0Fe 3dz2 0.000926 0.002239 -0.034860 0.009181 0.000556 0.002897 0Fe 3dxz -0.026904 0.018804 -0.006543 0.000918 0.074839 0.025623 0Fe 3dyz -0.059171 0.000307 0.033631 -0.003229 -0.026584 0.075422 0Fe 3dx2y2 -0.014857 -0.002136 0.018233 -0.000022 0.005466 -0.020773 0Fe 3dxy -0.007226 0.002106 -0.004159 0.000256 -0.014978 -0.006814 0Fe 4pz 0.010233 -0.009973 0.238659 -0.009031 0.023682 -0.029163 0Fe 4px 0.012212 0.102146 0.012988 -0.000212 0.239854 0.085519 0Fe 4py -0.017781 0.014406 -0.114639 -0.004868 -0.086502 0.251283 0Fe 4dz2 -0.007103 -0.000682 -0.041548 0.032945 -0.047179 0.019628 0Fe 4dxz 0.093417 -0.041158 0.029981 -0.005538 -0.920303 -0.325147 0Fe 4dyz 0.225862 -0.003526 -0.094612 0.013105 0.319957 -0.927543 0Fe 4dx2y2 0.157801 -0.008597 -0.035002 0.004483 0.036197 -0.045967 0Fe 4dxy 0.061190 -0.101206 0.018544 -0.001694 -0.078442 -0.005838 0Fe 1f0 -0.001652 -0.000011 0.008322 0.054848 0.000470 -0.000297 0Fe 1f+1 0.001294 0.000883 0.000365 -0.002849 0.006309 0.002489 0Fe 1f-1 0.001980 0.000315 -0.003374 0.001580 -0.002154 0.007061 0Fe 1f+2 -0.003927 -0.000281 0.004577 -0.001051 -0.002632 0.006924 0Fe 1f-2 -0.002144 -0.001734 -0.000694 0.001462 0.007229 0.002197 0Fe 1f+3 -0.000204 -0.000528 -0.000147 -0.000316 -0.000016 0.000202 0Fe 1f-3 0.001937 -0.000058 -0.007734 -0.055132 0.000130 0.000213 1N 1s 0.000479 0.000188 -0.007989 -0.033889 -0.000278 0.000474 1N 2s 0.001848 0.000584 -0.026375 -0.116468 -0.000887 0.001505 1N 3s -0.029626 -0.002297 0.199757 1.178337 0.003619 -0.006909 1N 4s 0.081813 -0.001511 -0.299304 -2.440597 0.001314 0.000912 1N 5s 0.042455 -0.016901 0.354621 -0.063871 0.031237 -0.058365 1N 1pz -0.001234 -0.000148 0.029400 0.031907 -0.015185 -0.000502 1N 1px -0.029435 0.035472 -0.010132 -0.000922 -0.646644 -0.225462 1N 1py -0.031840 -0.002871 0.055504 0.006456 0.223991 -0.644690 1N 2pz -0.057602 0.007328 -0.039155 0.985397 0.017268 0.017356 1N 2px 0.051044 -0.071750 0.015853 -0.021456 1.210562 0.421799 1N 2py 0.049988 0.003857 -0.089513 0.000028 -0.419051 1.206080 1N 3pz 0.058199 -0.014488 0.082468 -1.064889 -0.013387 -0.018459 1N 3px 0.025694 -0.025206 0.002675 0.019846 -1.323220 -0.462702 1N 3py 0.114815 -0.007855 0.023882 0.003029 0.460905 -1.329030 1N 1dz2 0.000094 -0.000046 0.000445 -0.003612 -0.000169 -0.000181 1N 1dxz -0.000433 -0.000673 -0.000205 0.000124 -0.003547 -0.001210 1N 1dyz -0.001032 -0.000014 0.000909 -0.000058 0.001277 -0.003644 1N 1dx2y2 -0.003864 0.000162 0.001848 -0.000212 -0.000691 0.002849 1N 1dxy -0.001675 0.001705 -0.000536 0.000041 0.002535 0.000863 1N 2dz2 0.043641 -0.003623 -0.021353 -0.862243 -0.004372 -0.010759 1N 2dxz -0.031897 0.040322 -0.007172 0.033202 -0.277507 -0.095999 1N 2dyz -0.048547 0.000913 0.039854 -0.016056 0.095398 -0.273346 1N 2dx2y2 -0.022572 0.000402 0.007542 -0.001400 -0.000425 0.021388 1N 2dxy -0.009124 0.012435 -0.003726 0.000567 0.010130 0.010095 1N 1f0 -0.002347 0.000324 0.000736 0.042910 -0.001120 0.000702 1N 1f+1 -0.000681 0.000917 -0.000331 -0.002392 -0.009006 -0.003253 1N 1f-1 -0.001223 -0.000073 0.001431 0.001396 0.003124 -0.009213 1N 1f+2 0.001341 -0.000158 -0.000163 0.000064 0.000975 -0.001741 1N 1f-2 0.000513 -0.000527 0.000088 0.000088 -0.002232 -0.000354 1N 1f+3 0.000009 -0.000112 -0.000042 -0.000069 -0.000490 -0.000227 1N 1f-3 0.000145 -0.000026 -0.000832 -0.005661 -0.000280 0.000602 2O 1s 0.000531 -0.000083 -0.000137 -0.010877 0.000122 -0.000125 2O 2s 0.001207 -0.000203 -0.000260 -0.025394 0.000298 -0.000266 2O 3s 0.005438 -0.000304 -0.005288 -0.105938 0.000637 -0.001754 2O 4s -0.068076 0.007449 0.052505 1.438906 -0.012349 0.017585 2O 5s 0.013663 -0.002685 -0.062315 -0.549592 0.003802 0.005956 2O 1pz -0.001586 0.001210 -0.013451 -0.049234 -0.008195 0.002390 2O 1px -0.037223 0.032853 -0.011692 0.001388 -0.297293 -0.103820 2O 1py -0.065780 -0.001095 0.055707 0.000539 0.102409 -0.295402 2O 2pz -0.048777 0.004914 0.037236 1.065840 -0.004477 0.012320 2O 2px 0.031288 -0.023315 0.009077 -0.024378 0.183404 0.063669 2O 2py 0.056440 0.000968 -0.043654 0.012583 -0.063126 0.182281 2O 3pz -0.005273 0.002324 -0.045350 -0.088075 -0.000938 0.006347 2O 3px -0.027188 0.042539 -0.004951 0.002960 0.038726 0.013773 2O 3py -0.060080 0.002779 0.018501 -0.003035 -0.014846 0.043582 2O 1dz2 0.000317 -0.000041 0.000240 -0.005269 0.000458 -0.000207 2O 1dxz 0.000160 0.000120 0.000101 0.000228 0.008396 0.002953 2O 1dyz -0.000025 0.000076 -0.000737 -0.000194 -0.002921 0.008448 2O 1dx2y2 -0.000304 0.000016 0.000028 -0.000004 -0.000165 -0.000193 2O 1dxy -0.000107 0.000221 -0.000008 0.000006 0.000153 -0.000159 2O 2dz2 -0.020634 0.005458 -0.023400 0.245544 -0.019509 0.009123 2O 2dxz -0.033704 0.054618 -0.007711 -0.009428 -0.323128 -0.113180 2O 2dyz -0.058033 0.001521 0.039636 0.007120 0.110548 -0.318451 2O 2dx2y2 0.006425 -0.001517 -0.002830 0.000460 0.008058 -0.000189 2O 2dxy 0.003100 -0.000829 -0.000304 -0.000216 -0.012477 0.003738 2O 1f0 -0.001773 0.000294 0.001015 0.041947 -0.001437 0.000698 2O 1f+1 -0.001027 0.001539 -0.000345 -0.002298 -0.016376 -0.005717 2O 1f-1 -0.001521 -0.000019 0.001724 0.001348 0.005653 -0.016198 2O 1f+2 -0.000903 -0.000005 0.000361 -0.000030 0.000212 0.001316 2O 1f-2 -0.000377 0.000474 -0.000185 -0.000032 0.000271 0.000720 2O 1f+3 -0.000030 0.000001 0.000008 -0.000002 0.000021 0.000042 2O 1f-3 0.000002 0.000012 -0.000035 -0.000229 0.000018 -0.000012 3Cl 1s -0.000111 0.000140 0.000303 0.008586 0.002197 -0.006293 3Cl 2s -0.000025 0.000117 0.000146 0.006844 0.002326 -0.006653 3Cl 3s 0.000910 -0.001051 -0.002355 -0.064827 -0.016285 0.046654 3Cl 4s -0.009913 0.006378 0.015911 0.384354 0.080777 -0.231400 3Cl 5s 0.027592 -0.014580 -0.018422 -0.685785 -0.152968 0.438816 3Cl 1pz -0.009855 -0.001532 0.021852 -0.018377 -0.011066 0.035782 3Cl 1px -0.003632 0.006931 -0.000790 0.000588 0.049684 0.016656 3Cl 1py -0.003206 -0.001373 0.002767 -0.040978 -0.015279 0.043731 3Cl 2pz -0.011105 -0.001816 0.025475 -0.021094 -0.013392 0.043046 3Cl 2px -0.003801 0.007632 -0.000784 0.000695 0.057234 0.019184 3Cl 2py -0.005304 -0.001558 0.004141 -0.046173 -0.020066 0.057415 3Cl 3pz 0.057654 0.009411 -0.132043 0.111221 0.069900 -0.224896 3Cl 3px 0.019916 -0.039742 0.004113 -0.003612 -0.300866 -0.100862 3Cl 3py 0.026610 0.008115 -0.020495 0.245342 0.104377 -0.298796 3Cl 4pz -0.043630 -0.009132 0.116856 -0.118274 -0.065669 0.210120 3Cl 4px -0.012417 0.030387 -0.001783 0.003472 0.271270 0.091111 3Cl 4py -0.035876 -0.007334 0.018541 -0.278147 -0.119885 0.343712 3Cl 5pz -0.083051 0.008419 0.003451 0.189291 -0.048296 0.145655 3Cl 5px -0.037955 0.031664 -0.013592 -0.001833 0.055684 0.014887 3Cl 5py 0.025902 0.007783 0.019374 0.607021 0.114441 -0.330225 3Cl 1dz2 -0.062770 0.001496 0.008181 -0.120626 -0.035155 0.084984 3Cl 1dxz 0.003135 0.010039 0.000089 -0.001307 -0.137341 -0.049616 3Cl 1dyz -0.034773 0.002948 0.021662 0.158016 -0.020643 0.071142 3Cl 1dx2y2 0.007561 -0.001750 -0.025053 -0.270994 -0.018861 0.066823 3Cl 1dxy -0.032518 0.023571 -0.011088 -0.001113 0.132337 0.043666 3Cl 2dz2 0.071494 -0.001567 -0.004275 0.171851 0.046609 -0.115493 3Cl 2dxz -0.002574 -0.011494 0.000296 0.001555 0.159567 0.058385 3Cl 2dyz 0.050538 -0.004355 -0.028285 -0.221264 0.034980 -0.115633 3Cl 2dx2y2 -0.011974 0.002674 0.035888 0.376058 0.019823 -0.071543 3Cl 2dxy 0.040133 -0.028361 0.013879 0.001634 -0.167052 -0.054746 3Cl 1f0 -0.629317 0.020034 0.220993 -0.354620 0.040568 -0.131773 3Cl 1f+1 0.070618 0.034792 0.021545 0.017372 -0.118879 -0.026976 3Cl 1f-1 0.072120 0.002184 -0.126736 -0.032207 0.013644 -0.085997 3Cl 1f+2 0.160409 -0.021371 0.022603 0.072253 -0.081206 0.220753 3Cl 1f-2 0.085234 -0.021588 0.011945 -0.006914 -0.409712 -0.140591 3Cl 1f+3 -0.009647 -0.082994 -0.001481 0.004270 0.138207 0.053683 3Cl 1f-3 -0.226748 -0.003415 0.144379 0.267255 -0.026290 0.031433 4Cl 1s -0.000460 -0.001256 0.001589 0.008520 0.004343 0.004942 4Cl 2s -0.000359 -0.001072 0.001179 0.006786 0.004573 0.005225 4Cl 3s 0.003437 0.009412 -0.012015 -0.064347 -0.032212 -0.036630 4Cl 4s -0.018217 -0.054250 0.073315 0.382505 0.160626 0.181487 4Cl 5s 0.029362 0.113813 -0.142805 -0.683843 -0.307029 -0.345030 4Cl 1pz 0.008997 0.001391 -0.001271 -0.016522 -0.024477 -0.027231 4Cl 1px -0.001629 -0.018541 0.013602 0.034759 0.045809 0.014378 4Cl 1py -0.013451 -0.005044 0.005866 0.019647 -0.020238 0.047015 4Cl 2pz 0.009724 0.001800 -0.001630 -0.018724 -0.029492 -0.032466 4Cl 2px -0.003124 -0.022137 0.015491 0.038886 0.056795 0.021468 4Cl 2py -0.015812 -0.005547 0.006326 0.022080 -0.021232 0.057058 4Cl 3pz -0.050743 -0.009417 0.008420 0.099050 0.153997 0.169772 4Cl 3px 0.015888 0.114725 -0.081377 -0.206854 -0.296846 -0.110786 4Cl 3py 0.081890 0.029058 -0.033294 -0.117376 0.112234 -0.298597 4Cl 4pz 0.036320 0.013083 -0.011295 -0.106029 -0.144205 -0.155667 4Cl 4px -0.029741 -0.111639 0.083499 0.233759 0.310675 0.151588 4Cl 4py -0.073899 -0.024406 0.029321 0.133565 -0.077269 0.299176 4Cl 5pz 0.064346 -0.048541 0.029872 0.189296 -0.095729 -0.127936 4Cl 5px 0.087591 0.082724 -0.133817 -0.521250 -0.174240 -0.245908 4Cl 5py -0.008977 0.011177 -0.023431 -0.300545 -0.150874 -0.101041 4Cl 1dz2 0.069949 -0.017789 -0.021751 -0.122507 -0.061162 -0.064745 4Cl 1dxz -0.022505 0.018949 -0.025035 -0.138875 -0.015856 0.104533 4Cl 1dyz -0.006938 0.011495 -0.014791 -0.075971 0.119150 -0.052400 4Cl 1dx2y2 -0.049976 -0.022833 0.049903 0.133333 -0.070093 0.105346 4Cl 1dxy 0.016124 -0.010306 0.023091 0.230388 0.088994 0.004422 4Cl 2dz2 -0.080176 0.018569 0.033856 0.172542 0.083372 0.088330 4Cl 2dxz 0.029438 -0.027484 0.034080 0.194727 -0.001006 -0.143917 4Cl 2dyz 0.011967 -0.014644 0.019676 0.107718 -0.148372 0.048484 4Cl 2dx2y2 0.062169 0.028295 -0.068600 -0.187249 0.092761 -0.126903 4Cl 2dxy -0.018006 0.015205 -0.035458 -0.321704 -0.105915 0.004436 4Cl 1f0 0.538282 -0.063512 0.050861 -0.328051 0.076882 0.096956 4Cl 1f+1 0.127100 0.373867 0.423879 0.035634 -0.089219 -0.039762 4Cl 1f-1 -0.106482 -0.373151 -0.555140 0.009799 0.058851 -0.098921 4Cl 1f+2 0.232586 0.178228 0.178871 -0.022826 0.351742 -0.154836 4Cl 1f-2 -0.025632 -0.007156 0.102827 -0.061662 -0.032176 0.284893 4Cl 1f+3 -0.074461 -0.126732 -0.139843 -0.000849 -0.107825 0.102634 4Cl 1f-3 0.197972 -0.201258 -0.083120 0.274244 -0.033769 -0.017664 5Cl 1s -0.000238 0.001125 0.001901 0.008477 -0.006475 0.001196 5Cl 2s -0.000167 0.000953 0.001433 0.006740 -0.006817 0.001253 5Cl 3s 0.001794 -0.008417 -0.014348 -0.064030 0.048011 -0.008854 5Cl 4s -0.010192 0.048120 0.086547 0.380942 -0.238749 0.043334 5Cl 5s 0.016099 -0.099721 -0.169643 -0.680888 0.455304 -0.081391 5Cl 1pz -0.000797 -0.001541 -0.006152 -0.018108 0.037536 -0.005439 5Cl 1px -0.006202 -0.016641 -0.019721 -0.033379 0.043366 0.017182 5Cl 1py -0.015306 0.005471 0.006848 0.019762 -0.013880 0.049063 5Cl 2pz -0.001167 -0.002076 -0.007062 -0.020564 0.045060 -0.006430 5Cl 2px -0.006643 -0.020123 -0.022852 -0.037256 0.056050 0.018480 5Cl 2py -0.017135 0.005829 0.007792 0.022147 -0.019483 0.057386 5Cl 3pz 0.005899 0.010737 0.036847 0.108796 -0.235549 0.033663 5Cl 3px 0.034450 0.104110 0.119553 0.198294 -0.292141 -0.097574 5Cl 3py 0.089190 -0.030748 -0.040761 -0.117785 0.101088 -0.301177 5Cl 4pz -0.007444 -0.014631 -0.035459 -0.117436 0.220239 -0.029975 5Cl 4px -0.021022 -0.102940 -0.120938 -0.224653 0.328875 0.073735 5Cl 4py -0.071322 0.024560 0.039773 0.133569 -0.129282 0.279792 5Cl 5pz 0.013471 0.047732 0.027829 0.214475 0.143251 -0.036145 5Cl 5px -0.066922 0.076501 0.156169 0.509388 -0.294842 0.088293 5Cl 5py -0.064334 -0.002827 -0.049655 -0.299644 0.184511 0.015708 5Cl 1dz2 0.016088 0.016475 -0.037497 -0.109382 0.092820 -0.019898 5Cl 1dxz 0.000868 0.021722 0.025608 0.153590 0.045285 -0.084355 5Cl 1dyz 0.001033 -0.008618 -0.016547 -0.087415 -0.058619 -0.114067 5Cl 1dx2y2 -0.078023 0.025547 0.041278 0.126821 -0.011433 0.131632 5Cl 1dxy -0.033953 -0.004560 -0.032653 -0.226642 0.076759 0.056349 5Cl 2dz2 -0.019040 -0.018407 0.051638 0.154807 -0.127199 0.025922 5Cl 2dxz 0.000317 -0.029315 -0.035861 -0.215341 -0.080434 0.103129 5Cl 2dyz 0.001738 0.011307 0.021767 0.123344 0.083588 0.128230 5Cl 2dx2y2 0.096367 -0.030199 -0.058221 -0.177860 0.008395 -0.163606 5Cl 2dxy 0.040931 0.008405 0.048007 0.316715 -0.085662 -0.074141 5Cl 1f0 0.110657 0.074436 -0.134328 -0.323351 -0.131559 0.028437 5Cl 1f+1 -0.005146 0.440532 -0.271370 -0.009464 -0.091811 -0.047113 5Cl 1f-1 0.025150 0.509875 -0.421528 0.007148 0.028823 -0.124468 5Cl 1f+2 0.218458 -0.265014 0.165187 -0.020796 -0.173209 -0.334544 5Cl 1f-2 0.068598 -0.044912 -0.042184 0.047108 0.148910 -0.236752 5Cl 1f+3 0.036533 -0.175089 0.107765 0.004568 -0.029787 -0.166894 5Cl 1f-3 0.004678 0.211571 -0.122132 0.280505 0.044509 -0.003861 144 145 146 147 148 149 2.11910 2.11935 2.12566 2.16288 2.17607 2.17675 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000039 -0.000092 -0.011763 0.019451 -0.000145 -0.000066 0Fe 2s -0.000071 -0.000073 -0.011545 0.008062 -0.000298 0.000009 0Fe 3s -0.000665 -0.001395 -0.182521 0.282957 -0.002508 -0.000900 0Fe 4s 0.001148 0.001969 0.259744 -0.364091 0.005644 0.001056 0Fe 5s 0.010335 0.002491 1.836009 0.043711 -0.033873 -0.008636 0Fe 6s 0.000911 0.000045 0.176253 -0.157435 0.000756 -0.000497 0Fe 1pz 0.000885 0.000537 -0.020577 -0.017000 0.000726 0.000075 0Fe 1px 0.049630 -0.005600 0.000198 0.000393 -0.000499 0.003719 0Fe 1py -0.005583 -0.049917 0.000298 -0.000567 -0.005462 -0.000528 0Fe 2pz -0.003359 -0.002111 0.078411 0.072078 -0.003174 -0.000333 0Fe 2px -0.190183 0.021459 -0.000754 -0.001633 0.001944 -0.014241 0Fe 2py 0.021395 0.191372 -0.001202 0.002291 0.021228 0.002049 0Fe 3pz 0.003685 0.003021 -0.115322 -0.132586 0.007327 0.000767 0Fe 3px 0.234238 -0.026427 0.001370 0.002732 -0.002679 0.017211 0Fe 3py -0.026355 -0.236450 0.001843 -0.003596 -0.028790 -0.002751 0Fe 1dz2 0.001795 0.000291 0.010631 0.162431 0.000141 -0.000373 0Fe 1dxz 0.045132 -0.002920 -0.000873 -0.005675 -0.000459 0.006518 0Fe 1dyz -0.006849 -0.041858 0.000533 0.002665 -0.007441 -0.001215 0Fe 1dx2y2 0.010176 0.104416 -0.000759 -0.000006 0.018898 0.001508 0Fe 1dxy -0.102227 0.011863 0.000401 -0.000121 0.001709 -0.017848 0Fe 2dz2 0.000712 0.000138 -0.024400 0.005038 -0.000625 -0.000295 0Fe 2dxz 0.021713 -0.002644 0.000948 -0.000265 0.000010 -0.005356 0Fe 2dyz -0.002257 -0.021948 -0.000613 -0.000005 0.005605 0.001135 0Fe 2dx2y2 -0.001642 -0.010800 0.000348 0.000105 -0.026258 -0.002185 0Fe 2dxy 0.011019 -0.000698 -0.000089 0.000175 -0.002363 0.026414 0Fe 3dz2 -0.009912 -0.003077 0.160218 -0.342871 -0.001592 0.000812 0Fe 3dxz -0.279513 0.026066 -0.004271 0.012209 0.000855 0.011118 0Fe 3dyz 0.035707 0.270460 0.002325 -0.003983 -0.008876 -0.001651 0Fe 3dx2y2 -0.021199 -0.255440 0.001240 -0.000267 0.051846 0.004321 0Fe 3dxy 0.246362 -0.032212 -0.000784 -0.000512 0.004814 -0.054595 0Fe 4pz -0.001270 0.000210 -1.499716 -0.025125 0.005104 0.010227 0Fe 4px 0.211407 -0.024019 0.030135 0.002276 -0.008943 0.110553 0Fe 4py -0.024014 -0.211160 -0.018829 0.000493 -0.094644 -0.008230 0Fe 4dz2 0.006573 0.000669 -0.154190 -0.017808 -0.009521 -0.020290 0Fe 4dxz 0.195092 -0.021033 0.004068 -0.001137 0.047369 -0.460299 0Fe 4dyz -0.022283 -0.182006 -0.006240 -0.006390 0.435108 0.028349 0Fe 4dx2y2 0.003289 0.070319 -0.001478 -0.003057 0.409615 0.044757 0Fe 4dxy -0.064830 0.010637 -0.000242 -0.001915 0.028102 -0.443817 0Fe 1f0 -0.001216 -0.000538 -0.028016 0.000536 -0.000433 0.000357 0Fe 1f+1 -0.019086 0.003113 0.001564 0.000021 -0.000558 0.005365 0Fe 1f-1 0.001309 0.020192 -0.000918 0.000218 -0.005132 -0.000289 0Fe 1f+2 0.003611 0.027928 0.000190 -0.000399 -0.004420 -0.000571 0Fe 1f-2 -0.028695 0.002423 -0.000351 0.000839 -0.000222 0.004725 0Fe 1f+3 -0.000471 0.000824 0.000129 -0.000170 -0.000109 0.000064 0Fe 1f-3 -0.000585 -0.000039 0.018665 -0.031197 0.000554 0.000191 1N 1s 0.000325 0.000233 0.060773 -0.047092 -0.000252 0.000090 1N 2s 0.001053 0.000764 0.195853 -0.154232 -0.000758 0.000311 1N 3s -0.007487 -0.006786 -1.431278 1.437571 0.002826 -0.005215 1N 4s 0.010667 0.012400 2.073626 -2.822126 0.001322 0.014388 1N 5s -0.010410 -0.000362 -2.290453 0.414851 0.023871 0.012243 1N 1pz 0.007241 0.003731 0.106468 -0.167188 -0.002926 -0.002712 1N 1px 0.319642 -0.036408 -0.004547 0.004415 0.018074 -0.205623 1N 1py -0.035080 -0.314939 0.001355 -0.006579 0.199977 0.018117 1N 2pz -0.007204 -0.009248 0.278758 1.296649 -0.007670 -0.005120 1N 2px -0.456924 0.052425 -0.002938 -0.029704 -0.034951 0.399912 1N 2py 0.049747 0.448378 0.003936 0.022831 -0.389347 -0.035452 1N 3pz -0.004368 -0.001363 -2.429041 0.481695 0.015898 -0.006601 1N 3px 0.404900 -0.045872 0.050048 -0.011841 0.054060 -0.630573 1N 3py -0.044350 -0.394178 -0.028958 -0.003530 0.598561 0.053771 1N 1dz2 -0.000723 -0.000214 0.006289 -0.024756 -0.000129 -0.000221 1N 1dxz -0.020167 0.002610 -0.000134 0.000836 0.000589 -0.009146 1N 1dyz 0.001989 0.020493 0.000061 -0.000328 0.008829 0.001147 1N 1dx2y2 0.001891 0.014984 -0.000105 0.000073 -0.013542 -0.000956 1N 1dxy -0.015281 0.001170 0.000045 0.000071 -0.001330 0.013522 1N 2dz2 -0.015176 -0.002507 -0.220777 -0.710216 0.008771 0.004463 1N 2dxz -0.334711 0.038689 0.009226 0.026857 0.005941 -0.080626 1N 2dyz 0.036669 0.337056 -0.006713 -0.012230 0.078672 0.008945 1N 2dx2y2 0.014168 0.064632 -0.000455 0.000165 -0.065561 -0.004069 1N 2dxy -0.073303 0.000524 0.000444 0.000587 -0.007259 0.065194 1N 1f0 0.000778 0.000037 0.005901 0.042399 -0.000419 -0.000404 1N 1f+1 0.010401 -0.001791 -0.000320 -0.002325 0.000065 0.001299 1N 1f-1 -0.000622 -0.011180 0.000210 0.001146 -0.001311 -0.000351 1N 1f+2 -0.002173 -0.017056 0.000054 -0.000037 0.005575 0.000470 1N 1f-2 0.017401 -0.001508 -0.000040 0.000022 0.000523 -0.005780 1N 1f+3 0.000541 -0.000486 0.000150 -0.000096 0.000152 -0.000176 1N 1f-3 0.000509 0.000537 -0.001439 -0.003582 -0.000260 -0.000200 2O 1s -0.000067 -0.000005 -0.011148 -0.006052 0.000139 0.000099 2O 2s -0.000196 -0.000046 -0.032696 -0.011337 0.000343 0.000234 2O 3s 0.000764 0.001245 0.164385 -0.176526 0.000324 0.001047 2O 4s 0.000887 -0.006352 -0.110837 1.425903 -0.012051 -0.013297 2O 5s -0.006956 -0.004816 -0.993424 0.648238 0.005511 -0.001341 2O 1pz -0.001884 -0.000349 0.177568 -0.092275 -0.002472 -0.002578 2O 1px -0.095424 0.010285 -0.004206 0.001938 0.012216 -0.127762 2O 1py 0.011372 0.096253 0.001082 -0.001115 0.128949 0.012040 2O 2pz 0.002067 -0.004497 -0.176593 1.175782 -0.007068 -0.008452 2O 2px 0.062795 -0.006610 0.004083 -0.026376 -0.009654 0.101592 2O 2py -0.007586 -0.063286 -0.001369 0.013883 -0.103633 -0.009876 2O 3pz -0.005702 -0.002813 0.110514 0.110994 -0.001420 0.000109 2O 3px -0.226728 0.025094 -0.001258 -0.002520 -0.004854 0.062895 2O 3py 0.025778 0.225714 -0.000428 0.004065 -0.055505 -0.004779 2O 1dz2 0.000014 0.000044 -0.000761 -0.008887 0.000161 0.000280 2O 1dxz 0.000254 -0.000062 0.000054 0.000359 -0.000452 0.004786 2O 1dyz -0.000007 -0.000325 -0.000023 -0.000142 -0.004650 -0.000406 2O 1dx2y2 -0.000150 -0.001396 0.000012 0.000001 -0.000570 -0.000165 2O 1dxy 0.001388 -0.000148 -0.000003 0.000006 0.000043 0.000751 2O 2dz2 -0.006418 -0.003170 0.502454 0.064089 -0.007163 -0.005229 2O 2dxz -0.212327 0.022211 -0.019103 -0.002900 0.007027 -0.066953 2O 2dyz 0.025422 0.211968 0.008159 0.002594 0.068666 0.005982 2O 2dx2y2 -0.000408 -0.050761 0.000477 -0.000056 0.014297 0.002794 2O 2dxy 0.044122 -0.009705 -0.000345 -0.000152 -0.000130 -0.016288 2O 1f0 0.000385 -0.000132 -0.030848 0.068762 -0.000189 -0.000739 2O 1f+1 0.007756 -0.000707 0.001628 -0.003743 0.000165 -0.003191 2O 1f-1 -0.000991 -0.007436 -0.000899 0.001881 0.003030 0.000380 2O 1f+2 0.000218 0.004856 -0.000051 0.000068 -0.003531 -0.000201 2O 1f-2 -0.004444 0.000759 0.000051 -0.000045 -0.000402 0.003475 2O 1f+3 -0.000044 0.000140 0.000005 -0.000001 -0.000105 0.000057 2O 1f-3 -0.000129 -0.000040 -0.000106 -0.000127 0.000050 0.000101 3Cl 1s -0.000691 -0.006221 -0.001509 0.000196 -0.003082 -0.000270 3Cl 2s -0.000810 -0.007304 -0.001566 -0.000272 -0.003524 -0.000308 3Cl 3s 0.005090 0.045832 0.011315 -0.001802 0.023075 0.002023 3Cl 4s -0.022458 -0.202518 -0.054488 0.025100 -0.122317 -0.010751 3Cl 5s 0.031983 0.292063 0.012183 -0.045605 0.208346 0.018594 3Cl 1pz -0.001947 -0.004538 -0.064878 0.014072 -0.076274 -0.013336 3Cl 1px -0.049548 0.005684 0.001539 -0.001321 0.023627 -0.238270 3Cl 1py 0.002704 0.027403 -0.034977 0.026566 0.027871 0.003439 3Cl 2pz -0.001713 -0.000479 -0.075967 0.014859 -0.090249 -0.015863 3Cl 2px -0.055904 0.006342 0.001787 -0.001527 0.028191 -0.284705 3Cl 2py 0.004339 0.042767 -0.040288 0.035831 0.033629 0.004131 3Cl 3pz 0.009388 0.005271 0.402562 -0.080094 0.483394 0.085001 3Cl 3px 0.297648 -0.033813 -0.009476 0.008189 -0.151096 1.526198 3Cl 3py -0.022329 -0.220445 0.213106 -0.187895 -0.179809 -0.022111 3Cl 4pz -0.004267 0.035235 -0.391454 0.051214 -0.485544 -0.087536 3Cl 4px -0.268503 0.029867 0.009085 -0.007860 0.158858 -1.613260 3Cl 4py 0.030465 0.293311 -0.184750 0.211535 0.192636 0.023502 3Cl 5pz -0.005957 -0.067621 0.212716 0.101825 0.011333 0.025158 3Cl 5px 0.009310 0.000046 -0.004196 0.001655 -0.083109 0.915469 3Cl 5py -0.023408 -0.217766 -0.036571 -0.058311 -0.114015 -0.013227 3Cl 1dz2 -0.004207 -0.004837 -0.043334 0.090025 -0.021576 -0.000245 3Cl 1dxz -0.094946 0.011967 0.005202 -0.000885 -0.003854 0.049665 3Cl 1dyz -0.018837 -0.143257 0.069006 0.163674 -0.038961 0.001395 3Cl 1dx2y2 0.009952 0.073192 0.141987 0.090897 0.018013 0.001414 3Cl 1dxy -0.169735 0.021694 -0.001076 -0.003008 -0.018016 0.215217 3Cl 2dz2 0.006843 0.025323 0.031725 -0.101467 0.042648 0.001789 3Cl 2dxz 0.105345 -0.013260 -0.005759 0.001315 0.004065 -0.061084 3Cl 2dyz 0.018940 0.138896 -0.089302 -0.219497 0.073682 0.000358 3Cl 2dx2y2 -0.006864 -0.043740 -0.182852 -0.081038 -0.028387 -0.002284 3Cl 2dxy 0.202836 -0.025510 0.001495 0.003900 0.023169 -0.282080 3Cl 1f0 0.003324 0.087059 -0.291632 -0.164015 -0.025172 -0.001915 3Cl 1f+1 -0.095151 0.011630 0.012498 0.001320 0.001703 -0.001429 3Cl 1f-1 -0.044204 -0.250078 -0.114284 0.299757 0.032069 0.003298 3Cl 1f+2 0.031865 0.191591 -0.081558 -0.225962 0.017565 -0.001158 3Cl 1f-2 -0.477733 0.057646 0.012054 -0.002523 -0.004481 0.037802 3Cl 1f+3 -0.378890 0.048306 -0.002661 -0.006715 -0.015288 0.169004 3Cl 1f-3 0.002507 0.114198 -0.223791 -0.239669 -0.017882 -0.000021 4Cl 1s -0.005091 0.003716 -0.001515 0.000205 0.001716 -0.002414 4Cl 2s -0.005975 0.004364 -0.001615 -0.000258 0.001955 -0.002776 4Cl 3s 0.037513 -0.027378 0.011349 -0.001863 -0.012831 0.018084 4Cl 4s -0.166090 0.121013 -0.054087 0.024958 0.067265 -0.096575 4Cl 5s 0.241351 -0.175322 0.009945 -0.044559 -0.112890 0.166267 4Cl 1pz -0.005862 0.001456 -0.063425 0.014264 0.038999 -0.055781 4Cl 1px -0.034238 -0.004717 0.031627 -0.022724 -0.081657 -0.083059 4Cl 1py 0.014715 0.042669 0.015768 -0.013471 0.174886 0.106326 4Cl 2pz -0.002984 -0.001231 -0.074031 0.014996 0.045995 -0.065720 4Cl 2px -0.046979 0.000979 0.036237 -0.030569 -0.097432 -0.099333 4Cl 2py 0.011845 0.051572 0.018010 -0.018115 0.209159 0.127091 4Cl 3pz 0.018050 0.004784 0.392482 -0.081012 -0.246353 0.352225 4Cl 3px 0.245077 -0.001237 -0.192102 0.160283 0.522195 0.532069 4Cl 3py -0.066056 -0.272532 -0.095457 0.095086 -1.120676 -0.681304 4Cl 4pz 0.014637 -0.028659 -0.380123 0.052124 0.244925 -0.350351 4Cl 4px -0.288015 0.050908 0.167088 -0.179477 -0.549825 -0.562402 4Cl 4py 0.022099 0.273374 0.081325 -0.107387 1.184100 0.720581 4Cl 5pz -0.048334 0.042338 0.205919 0.098170 0.012823 -0.022671 4Cl 5px 0.158672 -0.111336 0.026637 0.046685 0.309649 0.322489 4Cl 5py 0.082492 -0.071075 0.023145 0.033185 -0.661651 -0.413199 4Cl 1dz2 -0.006130 -0.000440 -0.046130 0.090209 0.016907 -0.029375 4Cl 1dxz 0.073008 -0.112932 -0.055830 -0.142932 -0.005424 0.048197 4Cl 1dyz 0.106433 0.028139 -0.037250 -0.080286 -0.047448 -0.005216 4Cl 1dx2y2 0.054637 0.140737 -0.070231 -0.041129 -0.142148 -0.110342 4Cl 1dxy -0.102105 -0.033160 -0.123004 -0.080181 0.093515 0.055258 4Cl 2dz2 0.022568 -0.011386 0.034538 -0.101401 -0.030409 0.049533 4Cl 2dxz -0.067012 0.114410 0.073025 0.191027 0.019054 -0.078605 4Cl 2dyz -0.109965 -0.037194 0.047966 0.107364 0.065583 -0.003324 4Cl 2dx2y2 -0.083543 -0.154507 0.089999 0.035252 0.184339 0.147636 4Cl 2dxy 0.091451 0.061914 0.158461 0.072938 -0.123256 -0.067698 4Cl 1f0 0.064406 -0.055937 -0.290181 -0.163950 0.017006 -0.023630 4Cl 1f+1 0.156895 -0.158189 0.106866 -0.261666 0.010710 -0.013873 4Cl 1f-1 0.157448 0.004587 0.042057 -0.151171 0.007398 -0.008313 4Cl 1f+2 0.157653 0.388936 0.030955 0.118226 -0.017823 -0.028151 4Cl 1f-2 -0.281002 -0.106685 0.077984 0.194763 0.028429 0.001182 4Cl 1f+3 0.222459 0.312555 0.000160 0.005241 -0.133428 -0.094231 4Cl 1f-3 0.083645 -0.078779 -0.227315 -0.241622 0.007173 -0.014319 5Cl 1s 0.005764 0.002503 -0.001577 0.000250 0.001206 0.002741 5Cl 2s 0.006751 0.002947 -0.001702 -0.000216 0.001358 0.003165 5Cl 3s -0.042469 -0.018436 0.011811 -0.002204 -0.009017 -0.020524 5Cl 4s 0.188142 0.081321 -0.056187 0.026872 0.047250 0.109219 5Cl 5s -0.274618 -0.117356 0.012996 -0.048132 -0.078963 -0.187267 5Cl 1pz 0.004535 0.000541 -0.065555 0.015350 0.030537 0.058503 5Cl 1px -0.033211 0.012650 -0.028057 0.021523 0.095686 -0.069151 5Cl 1py -0.004375 0.044953 0.016289 -0.014264 0.190761 -0.072491 5Cl 2pz 0.000600 -0.001607 -0.076453 0.016436 0.036023 0.068852 5Cl 2px -0.046735 0.010055 -0.031935 0.029283 0.114299 -0.082779 5Cl 2py 0.000453 0.053070 0.018521 -0.019106 0.228017 -0.086592 5Cl 3pz -0.005879 0.007156 0.405432 -0.088578 -0.192950 -0.369068 5Cl 3px 0.243281 -0.056287 0.169432 -0.153250 -0.612480 0.443228 5Cl 3py 0.000893 -0.281162 -0.098322 0.100298 -1.221919 0.464360 5Cl 4pz -0.033051 -0.025055 -0.391984 0.060339 0.192446 0.365917 5Cl 4px -0.293906 0.017964 -0.144408 0.173561 0.646115 -0.468336 5Cl 4py 0.042071 0.272549 0.083720 -0.112878 1.290644 -0.491296 5Cl 5pz 0.064158 0.034415 0.206836 0.098080 0.001135 0.036427 5Cl 5px 0.177137 0.070945 -0.038701 -0.048174 -0.369225 0.261759 5Cl 5py -0.097274 -0.051628 0.023823 0.035629 -0.721623 0.285390 5Cl 1dz2 0.011906 0.006023 -0.041120 0.101368 0.013100 0.034359 5Cl 1dxz 0.093726 0.100859 0.055633 0.134883 -0.009348 0.047837 5Cl 1dyz -0.102103 0.053246 -0.031766 -0.077451 -0.052421 -0.002060 5Cl 1dx2y2 -0.027472 0.144990 -0.071550 -0.045982 -0.159891 0.082031 5Cl 1dxy -0.086712 0.051352 0.125474 0.083943 -0.097771 0.036963 5Cl 2dz2 -0.030041 -0.014230 0.028310 -0.116360 -0.023676 -0.058356 5Cl 2dxz -0.085876 -0.103833 -0.071090 -0.182626 0.003939 -0.079467 5Cl 2dyz 0.102904 -0.063822 0.040898 0.105224 0.070465 0.013305 5Cl 2dx2y2 0.052373 -0.164854 0.091602 0.041856 0.208454 -0.110065 5Cl 2dxy 0.069649 -0.076637 -0.161481 -0.077797 0.128195 -0.044002 5Cl 1f0 -0.058125 -0.025876 -0.295321 -0.134851 0.011179 0.024168 5Cl 1f+1 0.187089 0.150708 -0.075789 0.284967 -0.008992 -0.019631 5Cl 1f-1 -0.168253 0.048278 0.037747 -0.164885 0.006773 0.010631 5Cl 1f+2 -0.090037 0.422675 0.039223 0.099890 -0.033115 0.029027 5Cl 1f-2 -0.234187 0.162391 -0.067024 -0.172815 -0.029014 -0.003708 5Cl 1f+3 0.144173 -0.331689 0.000021 -0.002196 0.145353 -0.065775 5Cl 1f-3 -0.114778 -0.046668 -0.229337 -0.250764 0.002038 0.016815 150 151 152 153 154 155 2.20022 2.20156 2.20802 2.20950 2.25861 2.26777 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000306 -0.000135 -0.000192 -0.002578 0.005017 0.000102 0Fe 2s -0.001281 -0.000438 -0.000991 -0.013996 -0.033714 0.000509 0Fe 3s -0.006436 -0.002620 -0.004355 -0.059633 0.013335 0.002263 0Fe 4s 0.012224 0.004952 0.009258 0.129820 0.338039 -0.007518 0Fe 5s 0.238852 0.063235 0.164580 2.266858 -2.588763 0.041702 0Fe 6s 0.030768 0.009466 0.022862 0.316496 0.120870 -0.003124 0Fe 1pz -0.000370 -0.000114 -0.000128 -0.000823 0.036078 0.001973 0Fe 1px 0.001292 -0.012664 -0.001195 -0.000050 0.001405 0.102240 0Fe 1py 0.011515 0.000727 -0.000029 -0.001241 0.002924 -0.055335 0Fe 2pz 0.002124 0.000615 0.000990 0.010053 -0.161672 -0.007703 0Fe 2px -0.005214 0.050971 0.004859 0.000079 -0.005350 -0.414134 0Fe 2py -0.046253 -0.002908 0.000100 0.004992 -0.012060 0.224166 0Fe 3pz -0.009391 -0.002607 -0.005993 -0.078710 0.388966 0.011480 0Fe 3px 0.009115 -0.088237 -0.008531 0.001065 0.007128 0.726530 0Fe 3py 0.079413 0.004878 -0.000036 -0.008762 0.022565 -0.393589 0Fe 1dz2 0.003978 -0.000019 0.003005 0.039951 -0.056855 -0.001135 0Fe 1dxz 0.001890 -0.024614 0.000948 -0.000919 0.000745 -0.042183 0Fe 1dyz 0.024801 0.001783 -0.000010 -0.000470 -0.000074 0.022990 0Fe 1dx2y2 0.005692 0.000898 0.000173 0.000997 -0.001122 0.066419 0Fe 1dxy -0.000471 -0.005320 0.001392 0.000287 -0.002968 -0.124555 0Fe 2dz2 -0.000725 0.000403 -0.000712 -0.008501 -0.021263 -0.000961 0Fe 2dxz -0.001702 0.017603 -0.000712 -0.000176 0.000093 -0.028898 0Fe 2dyz -0.017799 -0.000983 0.000174 0.002175 -0.001210 0.015752 0Fe 2dx2y2 -0.015294 -0.001305 -0.000057 0.000466 0.000523 -0.035647 0Fe 2dxy -0.000445 0.014553 -0.001035 -0.000174 0.001729 0.067541 0Fe 3dz2 0.024623 0.007966 0.017772 0.246295 0.043917 0.015226 0Fe 3dxz -0.001164 0.015097 -0.001485 -0.008575 0.007228 0.320446 0Fe 3dyz -0.015846 -0.002031 -0.000185 -0.000774 0.000473 -0.174689 0Fe 3dx2y2 0.032683 0.001524 -0.000281 -0.004026 0.001546 -0.077268 0Fe 3dxy 0.002630 -0.030377 -0.000718 -0.000518 0.002872 0.141708 0Fe 4pz -0.216363 -0.058402 -0.154437 -2.133048 0.460171 -0.028552 0Fe 4px -0.013401 0.206445 0.010405 0.044105 -0.027529 -0.872795 0Fe 4py -0.199446 -0.013053 -0.002293 -0.010132 -0.017727 0.476185 0Fe 4dz2 0.053018 -0.007649 0.047701 0.647664 -0.079885 -0.004738 0Fe 4dxz 0.061866 -0.740220 0.029501 -0.013653 0.000136 -0.074870 0Fe 4dyz 0.774724 0.046004 -0.002302 -0.045573 -0.002895 0.037407 0Fe 4dx2y2 0.392287 0.039750 -0.001992 -0.034891 0.005288 -0.190253 0Fe 4dxy 0.010523 -0.393519 0.010432 0.005819 0.007606 0.350604 0Fe 1f0 -0.001895 -0.000332 -0.001601 -0.022469 -0.072320 0.001626 0Fe 1f+1 -0.000423 0.006315 -0.000044 0.001243 0.004132 0.009493 0Fe 1f-1 -0.006692 -0.000439 -0.000046 -0.000483 -0.002251 -0.005162 0Fe 1f+2 -0.001226 -0.000277 0.000106 0.000122 0.001239 -0.005230 0Fe 1f-2 0.000102 0.001288 0.000017 -0.000445 -0.001966 0.009694 0Fe 1f+3 -0.000011 -0.000164 -0.003705 0.000385 0.000547 -0.000025 0Fe 1f-3 0.001805 0.000673 0.001449 0.020077 0.089645 -0.000879 1N 1s 0.003047 0.000873 0.002084 0.028513 -0.009888 0.000081 1N 2s 0.009473 0.002718 0.006442 0.087997 -0.034368 0.000233 1N 3s -0.030684 -0.008891 -0.017936 -0.230498 0.399804 -0.000487 1N 4s -0.035768 -0.009978 -0.035629 -0.542111 -1.140084 -0.000167 1N 5s -0.422599 -0.122953 -0.298844 -4.140988 1.376619 -0.015927 1N 1pz -0.030758 -0.011800 -0.023407 -0.337398 -0.436228 -0.001495 1N 1px 0.008436 -0.105567 0.003611 0.008235 0.003831 -0.195613 1N 1py 0.116129 0.007908 -0.000366 -0.006653 -0.005826 0.106810 1N 2pz 0.221716 0.068199 0.164464 2.328293 0.728850 0.012970 1N 2px -0.020410 0.210388 -0.010285 -0.053751 -0.006154 0.342715 1N 2py -0.229440 -0.015139 0.002190 0.034323 0.010535 -0.186659 1N 3pz -0.258866 -0.081692 -0.177056 -2.447513 1.608667 -0.022167 1N 3px 0.050072 -0.581680 0.017801 0.058289 -0.033550 0.163727 1N 3py 0.606033 0.040530 -0.003632 -0.066044 0.025917 -0.090985 1N 1dz2 -0.002374 -0.000671 -0.001790 -0.024909 0.008609 0.001308 1N 1dxz 0.000001 0.000975 -0.000387 0.000839 0.000489 0.030896 1N 1dyz -0.001002 -0.000132 0.000017 -0.000421 0.000379 -0.016925 1N 1dx2y2 -0.001833 -0.000053 0.000000 0.000089 -0.000389 0.012425 1N 1dxy -0.000073 0.001289 0.000468 0.000089 -0.000501 -0.023214 1N 2dz2 -0.125631 -0.036718 -0.092163 -1.296650 0.042117 -0.000274 1N 2dxz 0.007064 -0.037396 0.005314 0.050298 0.003500 0.158618 1N 2dyz 0.037531 0.002044 -0.002149 -0.032429 -0.000796 -0.087930 1N 2dx2y2 -0.022265 -0.000362 -0.000033 0.001526 -0.001536 0.049318 1N 2dxy -0.002168 0.018671 0.001386 0.000904 -0.001985 -0.092430 1N 1f0 0.006347 0.001637 0.004789 0.067783 0.018620 0.000601 1N 1f+1 -0.000049 -0.003005 -0.000320 -0.003638 -0.000918 0.006233 1N 1f-1 0.002970 0.000222 0.000120 0.001749 0.000963 -0.003204 1N 1f+2 0.001007 0.000142 0.000143 -0.000045 0.000289 -0.010457 1N 1f-2 -0.000028 -0.000955 -0.000223 -0.000353 0.000349 0.019553 1N 1f+3 0.000084 -0.000384 -0.005351 0.000574 0.000007 -0.000269 1N 1f-3 0.000657 0.000209 0.000569 0.007660 0.001317 0.000465 2O 1s -0.001716 -0.000470 -0.001280 -0.017957 0.001256 -0.000172 2O 2s -0.004175 -0.001132 -0.003126 -0.043840 0.003901 -0.000469 2O 3s -0.009701 -0.003055 -0.007183 -0.103119 -0.081205 0.001276 2O 4s 0.179977 0.051318 0.134672 1.904248 0.385133 0.006405 2O 5s -0.005979 0.001785 -0.000776 0.008075 0.917770 -0.013280 2O 1pz 0.004330 0.001201 0.002177 0.026983 -0.154506 0.002615 2O 1px -0.000873 0.006527 -0.001595 -0.001704 0.005200 0.042957 2O 1py -0.001530 -0.000592 0.000326 0.002478 -0.003503 -0.023422 2O 2pz 0.140144 0.039560 0.106491 1.509322 0.500331 0.003043 2O 2px -0.000540 -0.031640 -0.000021 -0.032615 -0.012534 -0.026934 2O 2py 0.028246 0.002751 0.000835 0.013506 0.007777 0.014408 2O 3pz 0.036326 0.012944 0.025398 0.354655 0.004741 -0.002573 2O 3px -0.008871 0.098595 -0.000613 -0.008334 -0.001136 -0.082841 2O 3py -0.100060 -0.006731 0.000452 0.009650 -0.005198 0.044797 2O 1dz2 -0.001365 -0.000308 -0.001046 -0.014769 -0.000583 -0.000389 2O 1dxz -0.000167 0.002514 0.000083 0.000599 -0.000136 -0.006385 2O 1dyz -0.002697 -0.000151 -0.000023 -0.000158 -0.000117 0.003487 2O 1dx2y2 -0.000958 -0.000124 0.000002 0.000084 0.000006 0.000055 2O 1dxy 0.000001 0.001000 -0.000045 -0.000013 0.000002 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-0.001922 -0.012478 -0.171800 -0.264521 0.063298 3Cl 5s -0.024996 0.003786 0.020320 0.272900 0.508096 -0.279992 3Cl 1pz 0.234319 0.019247 0.012442 0.121254 -0.078211 0.038752 3Cl 1px -0.002975 -0.042863 0.180539 -0.015226 0.000885 -0.011031 3Cl 1py -0.093935 -0.008278 -0.005447 -0.068704 -0.135016 0.048242 3Cl 2pz 0.280176 0.023019 0.014999 0.146576 -0.094708 0.046325 3Cl 2px -0.003458 -0.052377 0.215615 -0.018181 0.001124 -0.012147 3Cl 2py -0.114580 -0.010001 -0.006307 -0.078989 -0.159488 0.062939 3Cl 3pz -1.509850 -0.124070 -0.080904 -0.790757 0.516074 -0.253385 3Cl 3px 0.018655 0.282242 -1.163834 0.098177 -0.006084 0.067211 3Cl 3py 0.616225 0.053842 0.034150 0.428111 0.871787 -0.341736 3Cl 4pz 1.621292 0.133009 0.087925 0.865354 -0.566741 0.270133 3Cl 4px -0.018352 -0.324163 1.241229 -0.104692 0.007118 -0.064293 3Cl 4py -0.675340 -0.057829 -0.033657 -0.416020 -0.904502 0.423698 3Cl 5pz -1.004380 -0.075508 -0.045281 -0.455203 0.177509 -0.006518 3Cl 5px -0.002507 0.377017 -0.577912 0.045707 -0.003591 -0.021699 3Cl 5py 0.373401 0.026605 0.002278 0.010049 0.041359 -0.126369 3Cl 1dz2 -0.192754 -0.013083 0.001595 0.026509 0.127991 0.107550 3Cl 1dxz 0.006035 -0.003270 -0.000236 0.000325 -0.003538 -0.042616 3Cl 1dyz -0.186869 -0.012439 -0.008524 -0.077735 -0.026239 0.023462 3Cl 1dx2y2 -0.047853 -0.001757 0.003058 0.051401 0.093962 0.086372 3Cl 1dxy -0.005390 0.136235 -0.128748 0.008284 -0.000396 -0.005478 3Cl 2dz2 0.246209 0.016206 -0.003696 -0.056362 -0.176832 -0.133705 3Cl 2dxz -0.008040 0.006017 -0.000592 0.000124 0.004133 0.052936 3Cl 2dyz 0.253799 0.016228 0.009975 0.091212 0.071917 -0.059993 3Cl 2dx2y2 0.048365 0.000828 -0.005255 -0.081783 -0.168242 -0.087457 3Cl 2dxy 0.008028 -0.194806 0.148063 -0.008864 -0.000168 0.005528 3Cl 1f0 -0.016165 -0.004458 -0.002648 -0.075038 0.095266 0.062155 3Cl 1f+1 0.004613 -0.043151 0.056773 0.001805 -0.004181 0.007363 3Cl 1f-1 -0.137009 -0.009173 0.001744 0.029958 0.084381 0.211863 3Cl 1f+2 0.037687 0.003632 0.001725 0.024316 -0.010004 0.037701 3Cl 1f-2 0.005848 -0.014133 0.003350 0.000025 -0.004839 -0.054705 3Cl 1f+3 -0.001932 0.048143 -0.101757 0.007527 -0.002651 -0.090441 3Cl 1f-3 -0.021619 -0.002646 -0.001747 -0.024480 0.031196 -0.141903 4Cl 1s -0.001112 0.000989 -0.000409 -0.004211 -0.005392 0.000558 4Cl 2s -0.001348 0.001289 -0.000470 -0.004586 -0.004810 -0.000303 4Cl 3s 0.008245 -0.007260 0.003085 0.031712 0.041472 -0.004850 4Cl 4s -0.037099 0.028208 -0.016881 -0.168917 -0.259231 0.067309 4Cl 5s 0.055152 -0.035989 0.030658 0.271689 0.481443 -0.304334 4Cl 1pz -0.111043 0.189354 -0.005060 0.151879 -0.076750 0.044522 4Cl 1px -0.061145 0.045461 -0.087819 0.076731 0.113395 -0.052681 4Cl 1py 0.023054 0.075148 0.157575 0.027000 0.063051 -0.014993 4Cl 2pz -0.132324 0.225943 -0.005849 0.182927 -0.092648 0.053040 4Cl 2px -0.075047 0.055817 -0.105046 0.089165 0.133293 -0.067344 4Cl 2py 0.027458 0.091507 0.188126 0.030841 0.073955 -0.021611 4Cl 3pz 0.713387 -1.218236 0.031736 -0.987244 0.505188 -0.290423 4Cl 3px 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-0.096717 0.001536 -0.061063 -0.037886 -0.013175 4Cl 2dx2y2 0.173379 0.086294 0.119837 0.015368 0.086069 0.044922 4Cl 2dxy -0.057117 -0.102075 -0.063206 0.076372 0.152502 0.086019 4Cl 1f0 -0.007737 -0.006505 -0.010073 -0.071007 0.100879 0.070381 4Cl 1f+1 -0.091234 0.091825 -0.030941 0.006081 -0.087776 -0.197398 4Cl 1f-1 -0.005613 0.083551 0.043662 -0.013701 -0.046969 -0.119947 4Cl 1f+2 0.016859 -0.007250 0.001613 -0.012004 0.004628 0.023796 4Cl 1f-2 0.010800 -0.030889 0.001440 -0.031638 0.000622 -0.064859 4Cl 1f+3 -0.051228 -0.038295 -0.097121 0.012748 0.004535 0.085025 4Cl 1f-3 0.006691 -0.011641 0.000471 -0.021304 0.020681 -0.158244 5Cl 1s -0.000927 -0.001364 -0.000180 -0.004155 -0.005426 -0.000889 5Cl 2s -0.001119 -0.001730 -0.000158 -0.004513 -0.004806 0.000694 5Cl 3s 0.006886 0.010069 0.001348 0.031284 0.041768 0.007877 5Cl 4s -0.031744 -0.042540 -0.006679 -0.166540 -0.263132 -0.118752 5Cl 5s 0.048840 0.059758 0.006806 0.266765 0.499834 0.559359 5Cl 1pz -0.080852 -0.194307 0.022926 0.156169 -0.084456 -0.085469 5Cl 1px 0.057149 0.057631 -0.099285 -0.071971 -0.112870 -0.081680 5Cl 1py 0.033174 -0.071174 -0.151400 0.051787 0.064446 0.044191 5Cl 2pz -0.096212 -0.231570 0.027436 0.188065 -0.101662 -0.102018 5Cl 2px 0.069972 0.070707 -0.118398 -0.083544 -0.132909 -0.106958 5Cl 2py 0.039835 -0.086728 -0.180902 0.060385 0.075784 0.058238 5Cl 3pz 0.518821 1.248834 -0.148195 -1.015056 0.554667 0.558708 5Cl 3px -0.376375 -0.380056 0.638920 0.452433 0.726862 0.580920 5Cl 3py -0.214993 0.466779 0.976378 -0.326844 -0.414740 -0.316352 5Cl 4pz -0.554209 -1.336563 0.159985 1.106517 -0.605158 -0.598981 5Cl 4px 0.422924 0.419145 -0.677810 -0.451344 -0.750974 -0.727528 5Cl 4py 0.240679 -0.517282 -1.041667 0.328752 0.428118 0.400076 5Cl 5pz 0.354550 0.826112 -0.085200 -0.604362 0.181413 0.028658 5Cl 5px -0.349243 -0.214722 0.303870 0.072221 0.028935 0.234448 5Cl 5py -0.268079 0.365764 0.476952 -0.054033 -0.012552 -0.126034 5Cl 1dz2 0.088103 0.182021 -0.006968 -0.010092 0.123110 -0.239870 5Cl 1dxz 0.051042 0.121320 -0.010783 -0.090056 -0.035372 -0.020500 5Cl 1dyz -0.033425 -0.068249 0.011051 0.053129 0.019646 0.011042 5Cl 1dx2y2 -0.135152 0.033390 0.104458 -0.018301 -0.044762 0.092738 5Cl 1dxy -0.045222 0.080605 0.063687 0.035726 0.082775 -0.159613 5Cl 2dz2 -0.116745 -0.236184 0.007694 -0.009101 -0.168030 0.301915 5Cl 2dxz -0.072325 -0.167569 0.013209 0.111733 0.079436 0.080474 5Cl 2dyz 0.046319 0.095920 -0.013013 -0.066612 -0.045098 -0.045519 5Cl 2dx2y2 0.187131 -0.053818 -0.117467 0.029044 0.078887 -0.097556 5Cl 2dxy 0.068995 -0.099290 -0.072160 -0.061154 -0.144783 0.166578 5Cl 1f0 0.000125 0.016047 -0.004385 -0.073152 0.103262 -0.176039 5Cl 1f+1 0.077491 0.102681 -0.032074 0.001373 0.062107 -0.373222 5Cl 1f-1 0.005941 -0.088098 -0.046536 0.000196 -0.038410 0.213049 5Cl 1f+2 0.007714 0.004002 0.006477 -0.011848 0.000184 0.057121 5Cl 1f-2 -0.008268 -0.025821 0.010079 0.035708 -0.001849 -0.102047 5Cl 1f+3 0.056114 -0.031815 -0.097139 0.002074 -0.001180 0.004328 5Cl 1f-3 0.004981 0.011345 -0.002232 -0.019808 0.031009 0.290707 156 157 158 159 160 161 2.26818 2.34376 2.34528 2.36710 2.53546 2.53615 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000278 -0.000824 -0.000933 -0.040783 -0.001288 -0.002855 0Fe 2s 0.000529 0.000160 0.000330 -0.003860 -0.001056 -0.002258 0Fe 3s -0.002972 -0.011187 -0.012416 -0.573056 -0.019646 -0.043413 0Fe 4s -0.003028 0.008841 0.008486 0.570612 0.029609 0.064393 0Fe 5s 0.055392 0.011861 0.005857 0.087868 -0.102860 -0.220899 0Fe 6s 0.000101 0.002773 0.001173 0.175881 0.004067 0.009193 0Fe 1pz -0.000375 0.000038 0.001356 0.116496 0.001767 0.007752 0Fe 1px 0.055380 -0.096867 0.014590 -0.000351 -0.101617 0.010033 0Fe 1py 0.102108 0.014514 0.097498 -0.002052 0.010337 0.101235 0Fe 2pz 0.001806 -0.000539 -0.005970 -0.498434 -0.007914 -0.032129 0Fe 2px -0.224332 0.397268 -0.059822 0.001869 0.385248 -0.037942 0Fe 2py -0.413639 -0.059537 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-0.014433 -0.732420 0.059580 0Fe 3dyz 0.329373 -0.064507 -0.460410 0.011146 0.088667 0.708183 0Fe 3dx2y2 0.127975 -0.038515 -0.202981 0.007640 -0.067858 -0.865735 0Fe 3dxy 0.066748 0.216469 -0.021843 -0.003628 0.848868 -0.095525 0Fe 4pz -0.019835 -0.021278 -0.025832 -2.032605 0.048227 0.145836 0Fe 4px -0.473166 0.973189 -0.145782 0.022284 -1.290627 0.128119 0Fe 4py -0.879333 -0.146694 -0.977045 0.002716 0.131252 1.292599 0Fe 4dz2 0.007548 0.023483 0.016285 0.639987 -0.008941 -0.015916 0Fe 4dxz -0.030880 0.249115 -0.037376 -0.029140 -0.029660 0.004935 0Fe 4dyz -0.054977 -0.037546 -0.250416 0.021880 0.001888 0.032776 0Fe 4dx2y2 0.357615 0.005765 0.076158 -0.004043 0.000955 0.006926 0Fe 4dxy 0.188737 -0.066624 0.014963 0.001006 -0.008859 0.000485 0Fe 1f0 0.001344 0.001866 0.001630 0.011508 -0.006093 -0.006839 0Fe 1f+1 0.005508 0.019982 -0.003149 -0.001190 -0.063443 0.011007 0Fe 1f-1 0.010419 -0.002892 -0.019874 0.000702 0.002650 0.069103 0Fe 1f+2 0.008890 -0.000927 -0.001199 -0.000475 0.013768 0.120569 0Fe 1f-2 0.004743 0.002432 0.000415 0.000150 -0.124104 0.009617 0Fe 1f+3 0.000277 0.000061 -0.000073 -0.000062 -0.001158 0.003118 0Fe 1f-3 -0.001739 -0.000538 -0.001145 -0.010131 -0.005081 -0.005098 1N 1s 0.000356 0.000002 -0.000153 0.004413 0.000239 0.000407 1N 2s 0.001228 0.000309 -0.000122 0.028370 0.000941 0.001709 1N 3s -0.012470 -0.020627 -0.021528 -1.021956 -0.007182 -0.015371 1N 4s 0.031231 0.079698 0.091309 3.656856 0.003268 0.013401 1N 5s -0.047622 -0.022856 -0.004054 -0.964841 0.075106 0.163398 1N 1pz 0.008524 0.011819 0.019408 0.637551 -0.020365 -0.034908 1N 1px -0.106002 -0.200181 0.029491 -0.010678 -0.133748 0.014784 1N 1py -0.197639 0.029936 0.198719 0.003297 0.013017 0.135045 1N 2pz -0.013238 -0.083564 -0.109768 -3.869677 0.054590 0.089073 1N 2px 0.185832 0.310506 -0.043720 0.081098 0.273240 -0.031064 1N 2py 0.345969 -0.047034 -0.307754 -0.039515 -0.026123 -0.277205 1N 3pz -0.039523 -0.014752 0.000318 -0.231186 0.067961 0.151047 1N 3px 0.089699 -0.369492 0.055122 0.010550 -0.085011 0.007124 1N 3py 0.163730 0.055499 0.368250 -0.010711 0.007635 0.089122 1N 1dz2 -0.000324 0.001123 0.000717 0.017931 0.001352 0.000337 1N 1dxz 0.016143 0.020624 -0.003096 -0.001116 0.040835 -0.003291 1N 1dyz 0.030089 -0.003091 -0.020558 0.001000 -0.004885 -0.039756 1N 1dx2y2 -0.024595 0.000018 0.002762 -0.000033 0.003039 0.039869 1N 1dxy -0.013248 -0.002219 0.000834 -0.000001 -0.038852 0.004542 1N 2dz2 -0.001371 0.054389 0.056357 1.905808 -0.000724 0.016467 1N 2dxz 0.083162 0.305101 -0.047810 -0.079474 -0.169460 0.020200 1N 2dyz 0.156930 -0.045008 -0.303522 0.045976 0.014091 0.175091 1N 2dx2y2 -0.099833 -0.003542 0.023486 0.000159 0.015188 0.117410 1N 2dxy -0.053478 -0.014518 0.008899 -0.000869 -0.122597 0.007652 1N 1f0 -0.000434 -0.004933 -0.004120 -0.116930 -0.002223 -0.000603 1N 1f+1 0.004268 -0.035819 0.005189 0.007059 -0.044523 0.002056 1N 1f-1 0.007500 0.005649 0.035544 -0.004528 0.006626 0.041615 1N 1f+2 0.019079 -0.000805 -0.014060 0.000385 -0.005453 -0.071762 1N 1f-2 0.010160 0.012348 -0.002988 -0.000031 0.069936 -0.008082 1N 1f+3 0.000472 -0.000148 -0.000337 -0.000107 0.000680 -0.001909 1N 1f-3 0.000312 0.000272 -0.000254 0.000056 0.001848 0.000574 2O 1s -0.000008 0.000809 0.000973 0.036054 -0.000043 0.000149 2O 2s -0.000012 0.002178 0.002604 0.097000 -0.000077 0.000552 2O 3s 0.001199 0.000187 0.000653 -0.002761 -0.001868 -0.006607 2O 4s -0.007423 -0.067118 -0.082906 -2.940399 0.010797 0.017244 2O 5s -0.018235 -0.026645 -0.032127 -1.216794 0.038139 0.074593 2O 1pz 0.003686 0.008690 0.005719 0.118797 0.007933 0.002344 2O 1px 0.023884 0.203496 -0.031005 -0.005633 0.359117 -0.037950 2O 1py 0.044373 -0.030279 -0.204708 0.008163 -0.035008 -0.361998 2O 2pz -0.010673 -0.069232 -0.079663 -2.757612 -0.001958 0.010581 2O 2px -0.015126 -0.221883 0.035751 0.065097 -0.582287 0.061332 2O 2py -0.028102 0.032536 0.224453 -0.040592 0.056794 0.587348 2O 3pz 0.001424 0.002405 -0.006370 -0.337268 0.010611 0.010173 2O 3px -0.044701 0.372234 -0.055995 0.001452 0.239466 -0.025924 2O 3py -0.081618 -0.055574 -0.372869 0.006526 -0.022917 -0.241790 2O 1dz2 -0.000021 0.000531 0.000605 0.021363 -0.000286 -0.000401 2O 1dxz -0.003470 0.001851 -0.000322 -0.000871 -0.001489 0.000075 2O 1dyz -0.006434 -0.000258 -0.001895 0.000498 0.000227 0.001402 2O 1dx2y2 0.000244 -0.000139 -0.000705 0.000036 -0.000257 -0.003255 2O 1dxy 0.000154 0.000755 -0.000059 -0.000023 0.003217 -0.000330 2O 2dz2 0.005118 -0.004921 -0.014650 -0.658280 -0.006763 -0.009926 2O 2dxz -0.013267 0.220535 -0.032886 0.021839 -0.105850 0.009973 2O 2dyz -0.022904 -0.032659 -0.220268 -0.007869 0.011732 0.105470 2O 2dx2y2 0.037428 -0.007022 -0.013165 0.000362 -0.005057 -0.077128 2O 2dxy 0.019995 0.019920 0.002242 -0.000108 0.074373 -0.009417 2O 1f0 -0.001113 -0.003472 -0.004161 -0.142164 0.001999 0.003729 2O 1f+1 -0.006301 -0.001711 0.000586 0.007873 -0.000086 0.000378 2O 1f-1 -0.011778 0.000117 0.001818 -0.004138 -0.000456 0.000763 2O 1f+2 -0.006486 0.000374 0.002021 -0.000164 0.001663 0.017026 2O 1f-2 -0.003388 -0.002129 0.000234 0.000176 -0.017071 0.001593 2O 1f+3 -0.000246 -0.000051 0.000065 -0.000010 -0.000273 0.000505 2O 1f-3 0.000017 -0.000068 -0.000057 0.000042 -0.000506 -0.000281 3Cl 1s -0.000824 -0.000262 -0.001677 -0.001995 0.001226 0.012040 3Cl 2s 0.000607 -0.000014 -0.000098 -0.001029 0.001051 0.010248 3Cl 3s 0.007254 0.002185 0.013969 0.016005 -0.009704 -0.095313 3Cl 4s -0.106693 -0.024851 -0.157976 -0.141754 0.069839 0.686925 3Cl 5s 0.497939 0.089862 0.568610 0.437997 -0.140610 -1.387676 3Cl 1pz -0.069280 0.000487 0.006379 0.036624 0.005184 0.051761 3Cl 1px -0.004251 -0.063697 0.009079 0.000177 0.000871 -0.000796 3Cl 1py -0.083333 -0.011800 -0.076721 -0.036880 0.017763 0.169750 3Cl 2pz -0.082695 -0.000578 -0.000427 0.037508 0.006089 0.061402 3Cl 2px -0.004551 -0.069262 0.009998 0.000208 -0.003175 -0.000517 3Cl 2py -0.109441 -0.015506 -0.100236 -0.051524 0.021207 0.203779 3Cl 3pz 0.452457 0.002457 -0.002830 -0.214879 -0.035507 -0.357469 3Cl 3px 0.025295 0.390446 -0.056283 -0.001153 0.013517 0.003509 3Cl 3py 0.593959 0.085527 0.553430 0.282044 -0.123323 -1.183537 3Cl 4pz -0.481228 -0.013457 -0.073597 0.193307 0.040174 0.411208 3Cl 4px -0.023319 -0.365885 0.054005 0.000913 -0.044562 -0.001025 3Cl 4py -0.744089 -0.107158 -0.689867 -0.362638 0.144402 1.388586 3Cl 5pz 0.005251 0.011212 0.103135 -0.059124 0.016691 0.142335 3Cl 5px -0.011531 -0.101024 0.012970 0.003752 0.146280 -0.017438 3Cl 5py 0.231196 0.003751 0.024864 -0.066382 0.022122 0.232911 3Cl 1dz2 -0.207988 0.018050 0.110343 0.134025 -0.011514 -0.085024 3Cl 1dxz -0.017574 -0.013720 -0.002410 -0.005495 -0.025360 0.000539 3Cl 1dyz -0.042087 0.023280 0.185938 0.144247 0.022372 0.192170 3Cl 1dx2y2 -0.161920 -0.008479 -0.040454 -0.052099 -0.026843 -0.263971 3Cl 1dxy -0.001006 -0.327062 0.044550 0.003369 0.126425 -0.015640 3Cl 2dz2 0.259325 -0.029888 -0.185750 -0.224933 0.026109 0.216264 3Cl 2dxz 0.021094 0.033646 0.000843 0.007397 0.039083 -0.000509 3Cl 2dyz 0.107480 -0.024242 -0.209338 -0.177216 -0.045677 -0.410652 3Cl 2dx2y2 0.166755 -0.001421 -0.024064 0.003557 0.059119 0.582484 3Cl 2dxy -0.000756 0.474702 -0.065751 -0.005453 -0.169493 0.023237 3Cl 1f0 -0.118455 -0.009478 -0.103408 -0.067610 -0.020650 -0.141480 3Cl 1f+1 0.008245 0.136669 -0.023401 -0.004752 -0.075291 0.006918 3Cl 1f-1 -0.400337 0.034998 0.236580 0.153888 -0.016686 -0.112270 3Cl 1f+2 -0.065106 -0.037992 -0.275242 -0.181605 -0.025879 -0.229596 3Cl 1f-2 -0.020713 -0.082541 0.002601 -0.006406 -0.112356 0.007938 3Cl 1f+3 -0.048451 -0.419960 0.055930 0.003953 0.069158 -0.010834 3Cl 1f-3 0.260069 0.019635 0.109981 0.123444 0.029330 0.315815 4Cl 1s 0.000931 -0.001354 0.001100 -0.002005 0.009801 -0.006915 4Cl 2s -0.000453 -0.000109 0.000137 -0.001008 0.008333 -0.005844 4Cl 3s -0.008048 0.011254 -0.009105 0.016105 -0.077586 0.054754 4Cl 4s 0.109624 -0.126135 0.099572 -0.143902 0.559375 -0.395524 4Cl 5s -0.492293 0.450871 -0.350489 0.449960 -1.129699 0.801729 4Cl 1pz 0.073276 0.003828 -0.003398 0.037460 0.042734 -0.030371 4Cl 1px -0.072099 0.033910 -0.067916 0.034197 -0.119772 0.083902 4Cl 1py -0.045663 0.064147 0.018822 0.017547 -0.068471 0.046562 4Cl 2pz 0.087179 -0.001631 0.000841 0.038265 0.050533 -0.035997 4Cl 2px -0.094390 0.048513 -0.082710 0.047352 -0.145075 0.099436 4Cl 2py -0.058593 0.076280 0.015559 0.024842 -0.080130 0.059067 4Cl 3pz -0.477481 0.005140 -0.001563 -0.219264 -0.294382 0.209666 4Cl 3px 0.512641 -0.265354 0.460342 -0.259606 0.840980 -0.578941 4Cl 3py 0.319021 -0.425375 -0.090912 -0.135862 0.467775 -0.339437 4Cl 4pz 0.508539 -0.065262 0.048831 0.196179 0.338072 -0.242124 4Cl 4px -0.640404 0.367439 -0.523387 0.332338 -0.995020 0.668910 4Cl 4py -0.389049 0.464096 0.033530 0.177630 -0.534516 0.419477 4Cl 5pz -0.024369 0.080322 -0.066671 -0.058635 0.118531 -0.083855 4Cl 5px 0.205360 -0.051743 -0.022965 0.056653 -0.123544 0.180649 4Cl 5py 0.097058 0.050330 0.077628 0.029742 -0.167440 -0.035696 4Cl 1dz2 0.198678 0.087880 -0.065300 0.134667 -0.067843 0.040200 4Cl 1dxz -0.023991 -0.129796 0.096101 -0.132557 -0.146063 0.084238 4Cl 1dyz -0.038232 -0.060605 0.063659 -0.069338 -0.064993 0.070780 4Cl 1dx2y2 -0.078651 0.195583 0.211145 0.020831 0.046106 -0.165819 4Cl 1dxy -0.130114 -0.077988 -0.146557 0.050481 0.220292 -0.074081 4Cl 2dz2 -0.246401 -0.147885 0.110765 -0.226413 0.174534 -0.112457 4Cl 2dxz 0.077344 0.150440 -0.101347 0.162692 0.306058 -0.187928 4Cl 2dyz 0.073516 0.056964 -0.083785 0.084628 0.146222 -0.141834 4Cl 2dx2y2 0.078953 -0.250157 -0.332120 0.007036 -0.157247 0.290462 4Cl 2dxy 0.132831 0.169752 0.170829 -0.010749 -0.455375 0.212373 4Cl 1f0 0.113052 -0.075870 0.066497 -0.069866 -0.116697 0.069373 4Cl 1f+1 -0.336017 -0.122057 0.179937 -0.138624 0.057784 -0.077591 4Cl 1f-1 -0.180526 -0.166803 -0.023414 -0.072436 0.084881 0.025653 4Cl 1f+2 -0.053828 0.159226 -0.035393 0.100885 0.152394 0.014914 4Cl 1f-2 -0.043673 0.154405 -0.174989 0.159358 0.125973 -0.149975 4Cl 1f+3 -0.057276 0.269919 0.326851 -0.007471 -0.035771 -0.061200 4Cl 1f-3 -0.251582 0.084760 -0.068944 0.130371 0.254854 -0.179901 5Cl 1s 0.000140 0.001583 0.000659 -0.002072 -0.010887 -0.004844 5Cl 2s 0.000083 0.000151 0.000091 -0.001012 -0.009233 -0.004078 5Cl 3s -0.001106 -0.013151 -0.005447 0.016661 0.086197 0.038362 5Cl 4s 0.008817 0.146473 0.058924 -0.150113 -0.622119 -0.277466 5Cl 5s -0.025983 -0.520688 -0.205727 0.471769 1.258020 0.563133 5Cl 1pz 0.004647 -0.001090 0.000007 0.036259 -0.053537 -0.023929 5Cl 1px -0.002377 0.051503 0.055680 -0.037593 -0.129871 -0.057785 5Cl 1py -0.013738 -0.056031 0.036509 0.020205 0.075822 0.032247 5Cl 2pz 0.005539 0.006141 0.002843 0.036251 -0.063378 -0.028331 5Cl 2px -0.001995 0.069061 0.065592 -0.051445 -0.157203 -0.067856 5Cl 2py -0.015543 -0.068431 0.036861 0.028042 0.089714 0.042247 5Cl 3pz -0.030332 -0.029558 -0.014112 -0.208412 0.369214 0.165090 5Cl 3px 0.011511 -0.380317 -0.366447 0.282554 0.911370 0.395767 5Cl 3py 0.085705 0.380630 -0.209582 -0.153823 -0.522591 -0.241330 5Cl 4pz 0.032639 0.104600 0.043158 0.179489 -0.425569 -0.190741 5Cl 4px -0.005574 0.490715 0.396227 -0.358843 -1.076640 -0.452497 5Cl 4py -0.085986 -0.433493 0.165751 0.198074 0.603657 0.306923 5Cl 5pz -0.005444 -0.098576 -0.038037 -0.058484 -0.141319 -0.065579 5Cl 5px -0.017134 -0.040905 0.038423 -0.052217 -0.150385 -0.150139 5Cl 5py -0.014365 -0.024098 0.088663 0.031265 0.158331 -0.068044 5Cl 1dz2 0.005653 -0.108791 -0.041166 0.147790 0.057445 0.021949 5Cl 1dxz -0.021262 -0.143844 -0.040549 0.127919 -0.166910 -0.062411 5Cl 1dyz -0.040798 0.072821 0.050526 -0.074699 0.087208 0.058167 5Cl 1dx2y2 -0.004149 -0.118891 0.261842 0.021179 -0.067026 -0.151654 5Cl 1dxy 0.001397 -0.036963 0.159428 -0.045301 0.224400 0.027613 5Cl 2dz2 -0.007084 0.177620 0.067272 -0.244054 -0.160196 -0.066297 5Cl 2dxz 0.023906 0.159232 0.032094 -0.150412 0.356831 0.140461 5Cl 2dyz 0.051745 -0.070902 -0.073006 0.088022 -0.191915 -0.115951 5Cl 2dx2y2 0.002655 0.136548 -0.393882 0.006276 0.189651 0.248749 5Cl 2dxy -0.001031 0.116746 -0.207463 0.001142 -0.476775 -0.115100 5Cl 1f0 0.003008 0.071032 0.028055 -0.058388 0.129123 0.052336 5Cl 1f+1 0.014500 -0.181922 -0.139488 0.156550 0.044331 0.062241 5Cl 1f-1 -0.000511 0.162596 -0.060740 -0.089233 -0.065283 0.050041 5Cl 1f+2 -0.056039 -0.154188 0.041503 0.095389 -0.144962 0.036919 5Cl 1f-2 -0.029338 0.187319 0.129547 -0.167635 0.168523 0.126183 5Cl 1f+3 0.099196 0.154111 -0.390559 0.006516 -0.033664 0.069011 5Cl 1f-3 -0.009299 -0.087496 -0.031453 0.125191 -0.273929 -0.120788 162 163 164 165 166 167 2.54771 2.65405 2.65446 2.94953 3.06918 3.46899 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.057115 0.000112 -0.000077 0.038969 -0.115972 0.000017 0Fe 2s 0.046623 0.000083 -0.000089 0.029088 -0.127423 0.000011 0Fe 3s 0.870951 0.001703 -0.001221 0.593502 -1.834005 0.000249 0Fe 4s -1.306344 -0.002168 0.001921 -0.676746 2.585987 -0.000413 0Fe 5s 4.643932 0.006105 -0.004892 -4.217218 -5.637763 0.004985 0Fe 6s -0.174043 -0.000265 0.000431 0.294437 0.372245 -0.000706 0Fe 1pz -0.168807 0.001288 0.000088 0.080441 -0.052766 -0.000470 0Fe 1px 0.001760 0.047350 -0.025842 -0.001837 0.001069 -0.016023 0Fe 1py 0.002987 -0.025878 -0.047803 0.001029 -0.000628 0.002167 0Fe 2pz 0.691431 -0.004981 -0.000372 -0.335770 0.221653 0.002050 0Fe 2px -0.007797 -0.184309 0.100553 0.007698 -0.004487 0.069310 0Fe 2py -0.010638 0.100734 0.186014 -0.004308 0.002652 -0.009353 0Fe 3pz -1.048461 0.005167 0.000683 0.585858 -0.345813 -0.004493 0Fe 3px 0.016072 0.205487 -0.111708 -0.013784 0.006867 -0.142744 0Fe 3py 0.004689 -0.112389 -0.206860 0.007688 -0.004312 0.019064 0Fe 1dz2 0.104281 -0.000065 -0.000081 -0.102938 0.390325 0.034059 0Fe 1dxz -0.004079 -0.005530 0.002321 0.004157 -0.013686 0.883910 0Fe 1dyz 0.002385 0.002936 0.004136 -0.001864 0.007661 -0.116413 0Fe 1dx2y2 -0.000202 -0.013862 -0.026652 0.000270 -0.000700 -0.019229 0Fe 1dxy 0.000175 0.026006 -0.014343 0.000198 0.000310 0.047159 0Fe 2dz2 -0.221103 0.000747 0.000010 0.199477 -0.547786 -0.055134 0Fe 2dxz 0.011478 0.019109 -0.011023 -0.007851 0.019255 -1.434247 0Fe 2dyz -0.012457 -0.010111 -0.019795 0.003851 -0.010868 0.188810 0Fe 2dx2y2 0.008944 -0.016528 -0.029880 -0.000405 0.001089 0.031372 0Fe 2dxy -0.003203 0.030443 -0.015834 -0.000201 -0.000343 -0.075990 0Fe 3dz2 1.467268 -0.007188 0.000043 -0.714535 0.415687 0.043873 0Fe 3dxz -0.069092 -0.147700 0.086857 0.026520 -0.015184 1.138018 0Fe 3dyz 0.068126 0.079286 0.158048 -0.014853 0.008952 -0.149721 0Fe 3dx2y2 -0.042970 0.152142 0.279000 0.000224 -0.000801 -0.023716 0Fe 3dxy 0.014584 -0.282089 0.148631 -0.000056 -0.000269 0.043594 0Fe 4pz -3.549672 0.017583 0.001263 2.728699 2.256251 0.006718 0Fe 4px 0.048424 0.682240 -0.374695 -0.052474 -0.045491 0.299106 0Fe 4py 0.028402 -0.371708 -0.690455 0.029772 0.027616 -0.038828 0Fe 4dz2 0.384667 -0.007240 -0.000194 -0.248618 -0.616029 -0.009467 0Fe 4dxz -0.014011 -0.150143 0.083429 0.007090 0.020885 -0.244696 0Fe 4dyz 0.007984 0.081021 0.152661 -0.005279 -0.011628 0.031954 0Fe 4dx2y2 -0.000770 0.031830 0.053746 0.000041 0.000528 0.006767 0Fe 4dxy 0.000171 -0.059972 0.029135 -0.000381 -0.000306 -0.027202 0Fe 1f0 0.108792 -0.003890 -0.000121 -0.072592 0.102700 0.007540 0Fe 1f+1 -0.006638 -0.058400 0.030121 0.003788 -0.005224 0.137158 0Fe 1f-1 0.006439 0.031797 0.055534 -0.002011 0.002895 -0.016746 0Fe 1f+2 0.007328 -0.018167 -0.038779 -0.000476 0.001515 -0.010718 0Fe 1f-2 -0.004472 0.034112 -0.020905 0.000925 -0.002594 0.052088 0Fe 1f+3 0.000537 -0.000082 -0.001145 -0.000146 0.000524 -0.000146 0Fe 1f-3 0.072701 0.001156 0.000147 -0.029297 0.098388 0.001130 1N 1s -0.008877 0.000112 -0.000009 0.013672 -0.031148 0.000014 1N 2s -0.035983 0.000365 -0.000031 0.041466 -0.098813 0.000028 1N 3s 0.289198 -0.003222 0.000460 -0.003761 0.851250 0.000634 1N 4s -0.137531 0.006040 -0.001667 -2.150890 -2.106989 -0.002643 1N 5s -3.561772 -0.006297 0.001939 -1.305992 0.807997 0.004827 1N 1pz 0.718506 -0.007226 -0.000083 0.184851 0.140711 -0.001921 1N 1px -0.017595 -0.240758 0.130687 -0.004565 -0.003227 -0.089840 1N 1py 0.014968 0.130546 0.239873 0.001990 0.001740 0.011881 1N 2pz -1.956753 0.024098 0.000613 1.036958 -0.593830 0.012554 1N 2px 0.046407 0.801848 -0.435615 -0.022472 0.013907 0.396205 1N 2py -0.036568 -0.435190 -0.800237 0.012799 -0.007238 -0.052407 1N 3pz -3.215718 -0.028063 0.002510 6.726324 5.411544 -0.007160 1N 3px 0.067968 -0.827426 0.450451 -0.150159 -0.119296 -0.014577 1N 3py -0.035051 0.448930 0.827397 0.078797 0.063791 0.001726 1N 1dz2 0.007678 -0.001275 0.000008 0.146650 -0.103634 -0.003710 1N 1dxz 0.000405 -0.025394 0.013469 -0.005332 0.003728 -0.092258 1N 1dyz -0.001860 0.013887 0.024901 0.002935 -0.002119 0.012398 1N 1dx2y2 0.002076 -0.009505 -0.019361 -0.000047 0.000041 0.000436 1N 1dxy -0.000720 0.017976 -0.010357 -0.000001 0.000132 0.007310 1N 2dz2 -0.310153 -0.035796 0.000088 -0.051998 -0.026644 -0.005905 1N 2dxz 0.007376 -0.730522 0.396073 0.003650 0.000231 -0.085467 1N 2dyz 0.003611 0.397194 0.728930 -0.001554 -0.000293 0.011258 1N 2dx2y2 0.006036 -0.012488 -0.062511 -0.000090 0.000041 0.002344 1N 2dxy -0.002440 0.027305 -0.035656 0.000131 0.000050 -0.003872 1N 1f0 -0.013113 -0.003376 0.000122 0.109830 -0.077046 0.015255 1N 1f+1 -0.000289 -0.046892 0.026886 -0.006037 0.004417 0.259948 1N 1f-1 0.001747 0.025286 0.049054 0.003242 -0.002319 -0.034837 1N 1f+2 -0.003675 0.017724 0.029185 0.000118 0.000036 -0.003254 1N 1f-2 0.001288 -0.032465 0.015227 -0.000175 -0.000267 -0.013773 1N 1f+3 -0.000117 -0.000282 0.001145 0.000155 -0.000175 -0.000023 1N 1f-3 0.000554 -0.001185 -0.000279 -0.000765 0.009627 -0.000480 2O 1s -0.000872 -0.000045 -0.000008 -0.068823 -0.065820 0.000127 2O 2s -0.005092 -0.000155 -0.000023 -0.241914 -0.225330 0.000461 2O 3s 0.121364 0.001193 0.000009 1.767086 1.732765 -0.004244 2O 4s -0.461950 -0.002749 0.000628 -3.558217 -3.442096 0.010905 2O 5s -1.618091 0.000310 0.001477 9.990520 6.716124 -0.012001 2O 1pz 0.019892 0.024841 -0.000340 -0.831345 -0.055232 0.000865 2O 1px 0.005968 0.876448 -0.475854 0.017875 0.001597 0.052972 2O 1py -0.018177 -0.476169 -0.875048 -0.009527 -0.000718 -0.007026 2O 2pz -0.442050 -0.045964 0.001300 1.831934 0.022857 -0.002338 2O 2px -0.000880 -1.594539 0.866012 -0.039390 -0.001372 -0.231530 2O 2py 0.025021 0.866313 1.592584 0.020953 0.000477 0.030717 2O 3pz -0.182656 0.021290 -0.000015 2.236330 1.552640 -0.004921 2O 3px 0.009318 0.726281 -0.394712 -0.050983 -0.035737 -0.071764 2O 3py -0.013965 -0.394363 -0.725396 0.026733 0.018506 0.009532 2O 1dz2 0.008884 0.000246 -0.000011 0.052707 -0.006970 0.000614 2O 1dxz -0.000324 0.004903 -0.002653 -0.002066 0.000228 0.015669 2O 1dyz 0.000263 -0.002659 -0.004873 0.001086 -0.000138 -0.002070 2O 1dx2y2 -0.000161 0.000509 0.001094 0.000024 -0.000006 -0.000334 2O 1dxy 0.000055 -0.000872 0.000649 -0.000026 0.000002 0.000337 2O 2dz2 0.133487 -0.024887 0.000453 0.695569 0.034585 -0.011075 2O 2dxz -0.007229 -0.505989 0.275956 -0.026271 -0.002362 -0.287627 2O 2dyz 0.008812 0.274932 0.507548 0.013878 0.000949 0.038004 2O 2dx2y2 -0.003821 0.022461 0.014664 0.000249 -0.000022 0.007370 2O 2dxy 0.001214 -0.038795 0.006137 -0.000344 -0.000070 -0.009270 2O 1f0 -0.082796 0.002320 0.000019 -0.018196 0.010154 0.002488 2O 1f+1 0.004650 0.033588 -0.018701 0.000826 -0.000466 0.043726 2O 1f-1 -0.002399 -0.018212 -0.034303 -0.000484 0.000299 -0.005625 2O 1f+2 0.000828 -0.005064 -0.006593 -0.000034 0.000033 -0.002920 2O 1f-2 -0.000247 0.009109 -0.003331 0.000037 0.000002 0.006854 2O 1f+3 0.000017 -0.000206 -0.000147 -0.000001 -0.000008 0.000001 2O 1f-3 -0.000016 0.000192 -0.000207 -0.000024 0.000622 0.000199 3Cl 1s -0.001693 -0.001704 -0.003205 0.002060 -0.002025 0.000133 3Cl 2s -0.002110 -0.001369 -0.002576 0.002740 -0.000679 0.000506 3Cl 3s 0.013125 0.013591 0.025568 -0.016609 0.017284 -0.000970 3Cl 4s -0.080730 -0.098478 -0.185464 0.110178 -0.173818 -0.004914 3Cl 5s 0.136468 0.212236 0.400461 -0.173705 0.401991 0.025237 3Cl 1pz 0.006927 -0.017626 -0.032769 0.008370 -0.011548 0.002311 3Cl 1px -0.000178 -0.000879 0.001247 -0.000218 0.000216 -0.010096 3Cl 1py -0.044572 -0.023634 -0.044312 0.007140 -0.004539 0.000622 3Cl 2pz 0.006632 -0.019309 -0.035962 0.009049 -0.019080 0.001137 3Cl 2px -0.000239 -0.000379 0.001044 -0.000226 0.000344 -0.007848 3Cl 2py -0.045644 -0.026527 -0.049793 0.009719 -0.016123 -0.001892 3Cl 3pz -0.040981 0.117089 0.217988 -0.058003 0.115140 -0.011177 3Cl 3px 0.001375 0.003602 -0.007049 0.001473 -0.002097 0.063708 3Cl 3py 0.276567 0.160238 0.300738 -0.059177 0.084953 0.008302 3Cl 4pz 0.050458 -0.134361 -0.250290 0.064124 -0.188368 0.010263 3Cl 4px -0.002161 -0.007482 0.009903 -0.001675 0.003434 -0.075698 3Cl 4py -0.302627 -0.190269 -0.357484 0.075201 -0.137660 -0.023988 3Cl 5pz 0.038126 -0.030476 -0.058005 -0.046888 0.007810 -0.009999 3Cl 5px 0.001899 0.017971 -0.008665 0.001279 -0.000425 -0.021947 3Cl 5py 0.032865 -0.034105 -0.064732 0.033630 -0.273209 -0.008587 3Cl 1dz2 0.121357 0.005394 0.011244 -0.004429 0.022716 0.002544 3Cl 1dxz -0.002890 -0.008104 0.005092 -0.000077 -0.000681 0.000597 3Cl 1dyz -0.004898 -0.062666 -0.116511 -0.007130 -0.008069 0.008320 3Cl 1dx2y2 0.092175 0.034745 0.064534 -0.004102 0.007979 -0.003468 3Cl 1dxy 0.002221 0.003630 0.000817 0.000026 0.000198 -0.062106 3Cl 2dz2 -0.182945 -0.010018 -0.020655 0.019041 -0.053711 -0.013564 3Cl 2dxz 0.004302 0.010447 -0.007441 0.000313 0.000239 0.011085 3Cl 2dyz 0.014725 0.118113 0.220572 -0.003814 0.113172 -0.009782 3Cl 2dx2y2 -0.142748 -0.072662 -0.135737 0.036074 -0.095964 -0.009503 3Cl 2dxy -0.003190 -0.014712 0.002827 0.000210 -0.002041 0.139799 3Cl 1f0 0.123012 0.044036 0.081781 -0.007474 0.047513 -0.002640 3Cl 1f+1 -0.002956 0.000936 -0.001265 -0.000418 -0.002139 0.038119 3Cl 1f-1 0.121463 -0.027917 -0.051496 0.015459 -0.006495 0.013108 3Cl 1f+2 0.140024 0.061147 0.115366 -0.027626 0.008726 -0.009394 3Cl 1f-2 -0.004939 0.006506 -0.000388 -0.000605 -0.001152 0.006017 3Cl 1f+3 0.004878 0.032061 -0.014063 -0.000858 0.000599 -0.091756 3Cl 1f-3 -0.065299 -0.031105 -0.057915 0.003670 0.050628 0.000726 4Cl 1s -0.002417 -0.001861 0.003089 0.002069 -0.002044 0.000713 4Cl 2s -0.002709 -0.001496 0.002485 0.002756 -0.000702 0.002926 4Cl 3s 0.018864 0.014844 -0.024636 -0.016677 0.017441 -0.005096 4Cl 4s -0.122400 -0.107583 0.178622 0.110515 -0.174961 -0.035500 4Cl 5s 0.221854 0.232114 -0.385638 -0.174503 0.404178 0.165573 4Cl 1pz 0.004229 -0.019486 0.031955 0.008330 -0.011707 0.015219 4Cl 1px 0.047642 0.022033 -0.037735 -0.006352 0.004181 -0.005622 4Cl 1py 0.027223 0.013569 -0.020181 -0.003412 0.002110 0.004212 4Cl 2pz 0.003335 -0.021301 0.034977 0.008989 -0.019206 0.007829 4Cl 2px 0.050300 0.025002 -0.042174 -0.008576 0.014285 0.008123 4Cl 2py 0.028945 0.014693 -0.022977 -0.004677 0.007747 0.010382 4Cl 3pz -0.021865 0.129257 -0.212190 -0.057644 0.116106 -0.075392 4Cl 3px -0.302245 -0.150451 0.255179 0.052313 -0.075623 -0.028845 4Cl 3py -0.173698 -0.089923 0.138174 0.028448 -0.040666 -0.063140 4Cl 4pz 0.028175 -0.148220 0.243419 0.063577 -0.189573 0.071254 4Cl 4px 0.335226 0.177188 -0.304088 -0.066317 0.122179 0.109113 4Cl 4py 0.194593 0.109457 -0.162852 -0.036351 0.065793 0.117593 4Cl 5pz 0.027091 -0.033485 0.055630 -0.046844 0.007809 -0.060258 4Cl 5px -0.013095 0.040478 -0.049077 -0.028824 0.237610 0.042369 4Cl 5py -0.015249 0.003519 -0.038335 -0.017537 0.136353 0.038930 4Cl 1dz2 0.126271 0.005494 -0.010206 -0.004335 0.022715 0.016852 4Cl 1dxz 0.012764 0.055785 -0.100760 0.006185 0.007051 -0.050089 4Cl 1dyz 0.011216 0.041199 -0.051262 0.003558 0.004671 -0.028196 4Cl 1dx2y2 -0.060851 -0.022147 0.032186 0.002209 -0.004423 0.042656 4Cl 1dxy -0.089567 -0.030759 0.053102 0.003542 -0.006876 -0.004777 4Cl 2dz2 -0.195559 -0.010305 0.018965 0.018996 -0.053723 -0.087885 4Cl 2dxz -0.032269 -0.107459 0.189195 0.003341 -0.098925 0.069146 4Cl 2dyz -0.024411 -0.073366 0.099012 0.001679 -0.056707 0.029978 4Cl 2dx2y2 0.098583 0.052273 -0.063221 -0.018636 0.050760 -0.042929 4Cl 2dxy 0.148279 0.060961 -0.114224 -0.030944 0.082075 0.099688 4Cl 1f0 0.131896 0.048028 -0.078670 -0.007434 0.047553 -0.026063 4Cl 1f+1 -0.113451 0.027257 -0.042722 -0.013674 0.004689 -0.059177 4Cl 1f-1 -0.058343 0.014542 -0.025890 -0.007352 0.005145 -0.060300 4Cl 1f+2 -0.070359 -0.039557 0.055819 0.014441 -0.003649 0.030654 4Cl 1f-2 -0.136905 -0.054479 0.096484 0.023566 -0.008318 0.055183 4Cl 1f+3 -0.008720 -0.031401 -0.015307 0.000952 -0.000062 0.057698 4Cl 1f-3 -0.083346 -0.033502 0.056042 0.003661 0.050569 -0.001717 5Cl 1s -0.002811 0.003573 0.000103 0.002072 -0.002049 -0.000845 5Cl 2s -0.003033 0.002873 0.000083 0.002747 -0.000717 -0.003442 5Cl 3s 0.021990 -0.028501 -0.000822 -0.016710 0.017475 0.006049 5Cl 4s -0.145207 0.206655 0.005886 0.111180 -0.175018 0.041001 5Cl 5s 0.268772 -0.446130 -0.012444 -0.176983 0.403926 -0.192873 5Cl 1pz 0.000283 0.039031 0.001116 0.008653 -0.011868 -0.018050 5Cl 1px -0.052349 0.041572 0.001885 0.006065 -0.003618 -0.004270 5Cl 1py 0.030262 -0.024209 0.000494 -0.003557 0.002082 -0.002067 5Cl 2pz -0.001100 0.042761 0.001219 0.009428 -0.019777 -0.008704 5Cl 2px -0.055973 0.046714 0.001761 0.008307 -0.013374 0.011038 5Cl 2py 0.032500 -0.027162 -0.000061 -0.004854 0.007743 -0.009962 5Cl 3pz 0.004366 -0.259389 -0.007394 -0.060345 0.119123 0.086440 5Cl 3px 0.335249 -0.282122 -0.011377 -0.050546 0.070090 -0.046999 5Cl 3py -0.194507 0.164169 -0.000947 0.029576 -0.040579 0.056055 5Cl 4pz -0.001710 0.298172 0.008457 0.067212 -0.194451 -0.077467 5Cl 4px -0.374729 0.335435 0.015198 0.064868 -0.113176 0.142187 5Cl 4py 0.218633 -0.195420 0.004145 -0.038014 0.065638 -0.116816 5Cl 5pz 0.022172 0.066725 0.001737 -0.044547 -0.001506 0.072204 5Cl 5px 0.006319 0.060435 -0.008149 0.031199 -0.237322 0.050490 5Cl 5py -0.009314 -0.033937 -0.017884 -0.017633 0.137502 -0.038959 5Cl 1dz2 0.127357 -0.003286 -0.000107 -0.004947 0.022045 -0.023877 5Cl 1dxz -0.030499 0.116125 0.008146 -0.005591 -0.008699 -0.058586 5Cl 1dyz 0.018208 -0.067797 0.006301 0.003198 0.004878 0.033328 5Cl 1dx2y2 -0.061339 0.033517 -0.001404 0.002312 -0.003988 -0.029851 5Cl 1dxy 0.097903 -0.057997 -0.003168 -0.003781 0.006735 0.003584 5Cl 2dz2 -0.198769 0.005662 0.000218 0.019014 -0.046094 0.108074 5Cl 2dxz 0.063602 -0.219868 -0.012428 -0.006108 0.104112 0.072087 5Cl 2dyz -0.037879 0.128117 -0.006951 0.003644 -0.060214 -0.034625 5Cl 2dx2y2 0.101987 -0.070886 0.010238 -0.018205 0.045769 0.008390 5Cl 2dxy -0.165645 0.122785 0.010693 0.031475 -0.079807 0.094696 5Cl 1f0 0.147204 -0.086102 -0.002509 -0.006157 0.046637 0.022990 5Cl 1f+1 0.095644 0.064214 0.000733 0.015239 -0.009824 -0.079857 5Cl 1f-1 -0.051793 -0.037022 -0.002718 -0.008852 0.005680 0.063576 5Cl 1f+2 -0.082121 0.063759 -0.004803 0.013211 -0.003115 -0.034214 5Cl 1f-2 0.151057 -0.111280 -0.007068 -0.023276 0.005284 0.059471 5Cl 1f+3 0.002388 -0.000379 0.034334 -0.000047 0.000363 0.035754 5Cl 1f-3 -0.085582 0.058645 0.001604 0.002335 0.050910 0.004326 168 169 170 171 172 173 3.46983 3.51519 3.51606 3.67209 3.67355 3.68354 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000035 0.000118 0.000032 0.000344 -0.001553 0.015846 0Fe 2s -0.000036 0.000127 0.000053 0.000513 -0.002673 0.020183 0Fe 3s -0.000546 0.001867 0.000544 0.005671 -0.026208 0.255488 0Fe 4s 0.000724 -0.002646 -0.000925 -0.009713 0.045867 -0.394174 0Fe 5s 0.002655 0.006391 0.004279 0.055670 -0.113264 3.168136 0Fe 6s -0.000106 -0.000448 -0.000321 -0.003472 0.011765 -0.134962 0Fe 1pz 0.000183 0.000199 0.000244 0.000309 -0.000353 0.027637 0Fe 1px -0.002095 0.000446 0.011515 -0.000012 -0.000026 -0.000586 0Fe 1py -0.016065 -0.011372 0.000439 0.000001 -0.000036 0.000293 0Fe 2pz -0.000800 -0.000846 -0.001042 -0.001141 0.001124 -0.112784 0Fe 2px 0.009082 -0.001909 -0.049504 0.000011 0.000142 0.002395 0Fe 2py 0.069493 0.048862 -0.001897 -0.000007 0.000139 -0.001183 0Fe 3pz 0.001742 0.001730 0.002139 0.000634 0.002233 0.176345 0Fe 3px -0.018901 0.003904 0.103796 0.000337 -0.000629 -0.003737 0Fe 3py 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-0.003478 0.135320 1N 1dxz -0.012131 0.003214 0.044755 0.001674 -0.000511 -0.005254 1N 1dyz -0.092390 -0.041392 -0.000261 -0.000058 0.001078 0.002611 1N 1dx2y2 0.010230 0.095781 -0.005339 -0.002108 -0.001373 -0.000123 1N 1dxy 0.002814 -0.003376 -0.094649 0.000755 -0.000864 -0.000134 1N 2dz2 0.001655 -0.000264 0.000534 -0.011916 0.010270 -0.487943 1N 2dxz -0.011383 0.000740 0.014437 -0.001697 -0.000730 0.020342 1N 2dyz -0.085443 -0.013921 0.000947 0.000098 -0.002065 -0.010067 1N 2dx2y2 -0.001196 0.012158 -0.000834 0.001026 0.000736 -0.000068 1N 2dxy 0.001652 -0.000275 -0.012191 -0.000685 0.000744 0.000318 1N 1f0 -0.005744 -0.000635 -0.000902 -0.000447 -0.000189 -0.133748 1N 1f+1 0.033985 -0.014838 -0.016855 0.001064 0.000118 0.006253 1N 1f-1 0.259617 0.001449 0.013826 -0.000930 0.002031 -0.003718 1N 1f+2 -0.026185 -0.418433 0.019548 -0.024848 -0.018070 0.001345 1N 1f-2 -0.008876 0.018319 0.411820 -0.020277 0.025564 0.001018 1N 1f+3 -0.000693 -0.010566 0.005826 0.977220 0.142216 -0.011654 1N 1f-3 0.000196 0.006160 0.009228 0.142101 -0.977453 -0.006641 2O 1s 0.000026 0.000078 0.000013 0.000959 -0.001083 0.063600 2O 2s 0.000090 0.000270 0.000046 0.003346 -0.003760 0.221552 2O 3s -0.000635 -0.002241 -0.000412 -0.030138 0.033941 -1.913414 2O 4s 0.000910 0.004648 0.001170 0.070971 -0.082743 4.105697 2O 5s -0.004742 -0.005551 -0.004921 -0.069210 0.106887 -4.373965 2O 1pz -0.000397 -0.000688 0.000008 -0.006571 0.004751 -0.479112 2O 1px 0.007043 -0.000217 -0.011500 0.000577 0.000100 0.010456 2O 1py 0.053020 0.011193 -0.000711 -0.000175 0.000628 -0.005626 2O 2pz 0.001353 0.002047 0.000104 0.028170 -0.024329 1.594030 2O 2px -0.030756 0.000485 0.032726 -0.002653 -0.000283 -0.034388 2O 2py -0.231664 -0.031514 0.002271 0.000750 -0.002851 0.018699 2O 3pz -0.000413 -0.001757 -0.001900 -0.016824 0.029464 -1.027618 2O 3px -0.009483 -0.001739 -0.037668 0.000955 -0.000120 0.023909 2O 3py -0.071970 0.037547 -0.001282 -0.000359 0.001312 -0.012164 2O 1dz2 -0.000255 -0.000057 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0.016174 -0.001364 2O 1f-3 -0.000045 -0.002124 -0.003710 0.016153 -0.111153 -0.000804 3Cl 1s -0.000908 -0.002207 0.000091 0.000068 -0.000433 0.000209 3Cl 2s -0.003693 -0.006411 0.000266 0.000176 -0.001095 0.000647 3Cl 3s 0.006510 0.017293 -0.000709 -0.000571 0.003698 -0.001414 3Cl 4s 0.043722 -0.019579 0.000655 0.003458 -0.025172 -0.017759 3Cl 5s -0.206534 -0.075658 0.003615 -0.006060 0.046450 0.057353 3Cl 1pz -0.019227 -0.001722 -0.000169 -0.000246 0.001594 -0.001946 3Cl 1px -0.000938 -0.000597 -0.013650 0.001342 0.000227 0.000059 3Cl 1py -0.003571 -0.020822 0.000880 0.000201 -0.000759 0.007978 3Cl 2pz -0.009949 0.006599 -0.000524 -0.000205 0.001064 -0.003979 3Cl 2px -0.000801 -0.000701 -0.013545 0.000878 0.000155 0.000081 3Cl 2py 0.015237 0.005029 -0.000209 0.000040 -0.000491 -0.000857 3Cl 3pz 0.095529 -0.029629 0.003078 0.001738 -0.009982 0.025115 3Cl 3px 0.006289 0.005002 0.101672 -0.008278 -0.001423 -0.000560 3Cl 3py -0.070219 0.024103 -0.001033 -0.000729 0.004561 -0.015727 3Cl 4pz -0.090466 0.078862 -0.006042 -0.002958 0.017138 -0.038808 3Cl 4px -0.007758 -0.007766 -0.149299 0.013172 0.002148 0.000751 3Cl 4py 0.191450 0.082430 -0.003471 0.000231 -0.004698 -0.016301 3Cl 5pz 0.074227 0.010554 0.001873 0.004424 -0.027110 0.038775 3Cl 5px -0.004183 0.004729 0.119973 -0.010743 -0.001295 -0.000763 3Cl 5py 0.070250 0.068429 -0.003166 0.002750 -0.021135 -0.021845 3Cl 1dz2 -0.020901 0.040962 -0.001879 -0.000336 0.001047 -0.011631 3Cl 1dxz 0.001159 -0.000487 -0.006808 -0.001592 -0.000111 -0.000032 3Cl 1dyz -0.073294 -0.019802 0.000639 0.001201 -0.007422 0.011140 3Cl 1dx2y2 0.021929 0.062302 -0.002505 -0.000715 0.002767 -0.026715 3Cl 1dxy -0.006706 -0.000669 -0.015004 -0.002657 -0.000099 -0.000035 3Cl 2dz2 0.110191 -0.034595 0.002225 0.000713 -0.003955 0.010762 3Cl 2dxz -0.000677 0.002194 0.029167 0.002238 0.000065 -0.000188 3Cl 2dyz 0.096808 -0.058161 0.003698 -0.001859 0.014652 0.013025 3Cl 2dx2y2 0.080287 -0.006014 -0.000202 0.001158 -0.007619 0.015355 3Cl 2dxy 0.016029 0.004785 0.076517 0.003975 -0.000155 -0.000497 3Cl 1f0 0.034695 0.021959 -0.000769 -0.000210 0.002358 0.009397 3Cl 1f+1 0.005676 -0.000380 0.003879 0.000156 -0.000019 0.000037 3Cl 1f-1 -0.101409 0.062357 -0.004285 -0.000587 0.000912 -0.033297 3Cl 1f+2 0.080314 0.010137 0.001069 -0.000013 0.001965 0.017895 3Cl 1f-2 0.003736 -0.003603 -0.058799 -0.000785 0.000187 0.000127 3Cl 1f+3 -0.010019 -0.003446 -0.078839 -0.001220 0.000247 0.000785 3Cl 1f-3 0.001861 -0.033896 0.000381 0.000423 0.000030 0.038689 4Cl 1s 0.000543 0.001018 -0.001953 0.000074 -0.000431 0.000197 4Cl 2s 0.002248 0.002965 -0.005708 0.000174 -0.001072 0.000626 4Cl 3s -0.003873 -0.007976 0.015294 -0.000629 0.003679 -0.001312 4Cl 4s -0.027757 0.008731 -0.016167 0.004375 -0.025428 -0.018488 4Cl 5s 0.128661 0.035876 -0.070721 -0.008456 0.047652 0.059151 4Cl 1pz 0.011984 0.000571 -0.001621 -0.000256 0.001532 -0.001971 4Cl 1px 0.002147 -0.014379 0.012809 -0.000910 0.000596 -0.006799 4Cl 1py -0.007780 0.005706 0.014644 0.001090 0.000571 -0.003985 4Cl 2pz 0.006200 -0.003287 0.005799 -0.000182 0.000990 -0.003986 4Cl 2px 0.011256 -0.003890 -0.007242 -0.000594 0.000435 0.000843 4Cl 2py -0.000593 0.011538 0.003216 0.000723 0.000393 0.000372 4Cl 3pz -0.059577 0.015447 -0.025801 0.001648 -0.009438 0.025233 4Cl 3px -0.062941 0.054190 0.006335 0.005569 -0.003826 0.012815 4Cl 3py 0.020995 -0.072438 -0.051390 -0.006780 -0.003581 0.008135 4Cl 4pz 0.056554 -0.039115 0.069496 -0.002749 0.016222 -0.038937 4Cl 4px 0.132428 -0.032018 -0.100807 -0.008282 0.004062 0.015304 4Cl 4py 0.007947 0.133275 0.023520 0.011015 0.004584 0.007644 4Cl 5pz -0.045298 -0.002674 0.010971 0.004950 -0.027520 0.038436 4Cl 5px 0.047293 0.080582 -0.025948 0.002233 0.019377 0.018856 4Cl 5py 0.005298 -0.076115 -0.078710 -0.011272 0.009055 0.011887 4Cl 1dz2 0.013036 -0.019036 0.036316 -0.000148 0.001045 -0.011632 4Cl 1dxz -0.040520 -0.010753 0.013843 -0.000534 0.006617 -0.009582 4Cl 1dyz -0.021778 0.000550 0.011773 -0.001831 0.003445 -0.005364 4Cl 1dx2y2 -0.035621 0.026230 -0.022078 -0.001781 -0.001862 0.013523 4Cl 1dxy 0.035848 0.017921 -0.051248 0.001931 -0.002100 0.022860 4Cl 2dz2 -0.068335 0.016523 -0.029895 0.000705 -0.003963 0.010740 4Cl 2dxz 0.049567 -0.011800 0.051773 0.001467 -0.013416 -0.011667 4Cl 2dyz 0.036840 -0.035792 0.013070 0.002790 -0.007154 -0.006611 4Cl 2dx2y2 0.120662 -0.059376 -0.029397 0.002080 0.004840 -0.007252 4Cl 2dxy -0.012491 0.032262 0.022435 -0.003417 0.006371 -0.013177 4Cl 1f0 -0.022463 -0.009998 0.019660 -0.000245 0.002418 0.009425 4Cl 1f+1 -0.069430 0.028208 -0.046534 0.000223 -0.000736 0.028960 4Cl 1f-1 -0.004012 0.011656 -0.028091 0.000351 -0.000342 0.016562 4Cl 1f+2 0.031233 0.045883 0.019457 -0.000181 -0.001241 -0.009157 4Cl 1f-2 0.039500 -0.023071 -0.022764 0.000351 -0.001648 -0.015488 4Cl 1f+3 -0.071979 0.070121 0.036273 -0.000876 -0.000371 -0.000330 4Cl 1f-3 -0.000971 0.013925 -0.030695 0.000566 -0.000031 0.038603 5Cl 1s 0.000362 0.001176 0.001862 0.000059 -0.000422 0.000199 5Cl 2s 0.001458 0.003413 0.005429 0.000162 -0.001078 0.000630 5Cl 3s -0.002600 -0.009213 -0.014580 -0.000492 0.003598 -0.001336 5Cl 4s -0.016683 0.010456 0.015664 0.002656 -0.024068 -0.018236 5Cl 5s 0.079834 0.040257 0.066734 -0.003934 0.043810 0.058810 5Cl 1pz 0.007550 0.001270 0.002049 -0.000289 0.001588 -0.001706 5Cl 1px -0.003747 0.015364 0.011487 -0.000560 -0.000787 0.006895 5Cl 1py -0.008718 0.004370 -0.015083 -0.001329 0.000220 -0.003966 5Cl 2pz 0.003621 -0.003665 -0.005811 -0.000247 0.001080 -0.004030 5Cl 2px -0.008905 0.003547 -0.007234 -0.000489 -0.000448 -0.000635 5Cl 2py -0.003301 0.011142 -0.004154 -0.000814 0.000104 0.000391 5Cl 3pz -0.036069 0.015701 0.024832 0.002079 -0.010055 0.024797 5Cl 3px 0.054527 -0.054807 0.009458 0.004115 0.004426 -0.014126 5Cl 3py 0.037098 -0.067222 0.057217 0.007878 -0.001100 0.007982 5Cl 4pz 0.032227 -0.044147 -0.070167 -0.003554 0.017382 -0.039743 5Cl 4px -0.100920 0.026808 -0.099544 -0.007443 -0.004669 -0.013164 5Cl 4py -0.023135 0.129904 -0.034358 -0.011913 0.000313 0.007972 5Cl 5pz -0.029589 -0.006691 -0.011425 0.004526 -0.027611 0.037606 5Cl 5px -0.033068 -0.082117 -0.017964 0.007447 -0.015509 -0.020485 5Cl 5py -0.004860 -0.069367 0.084759 0.008910 0.011268 0.011638 5Cl 1dz2 0.009891 -0.021181 -0.033636 -0.000326 0.000741 -0.010814 5Cl 1dxz 0.023739 0.014351 0.016137 0.001812 -0.006318 0.010855 5Cl 1dyz -0.015432 -0.001278 -0.013888 0.000604 0.003962 -0.006277 5Cl 1dx2y2 -0.046591 0.027035 0.019141 0.002492 -0.000778 0.012939 5Cl 1dxy -0.035344 -0.022361 -0.049033 0.000644 0.002410 -0.022734 5Cl 2dz2 -0.044918 0.020742 0.032493 0.000581 -0.003040 0.011577 5Cl 2dxz -0.021459 0.012439 0.049683 -0.002398 0.012355 0.010619 5Cl 2dyz 0.029668 -0.038183 -0.009139 -0.000726 -0.007599 -0.006231 5Cl 2dx2y2 0.128988 -0.057373 0.031555 -0.003370 0.002450 -0.007768 5Cl 2dxy 0.036429 -0.027524 0.025304 -0.001058 -0.006051 0.013713 5Cl 1f0 -0.009688 -0.014630 -0.023370 -0.000319 0.002462 0.006444 5Cl 1f+1 0.054165 -0.027897 -0.043572 -0.000630 0.000669 -0.030370 5Cl 1f-1 0.009993 0.015822 0.025356 0.000162 -0.000413 0.017663 5Cl 1f+2 0.014166 0.049458 -0.022641 0.000260 -0.000771 -0.007051 5Cl 1f-2 -0.024946 0.019170 -0.027686 0.000107 0.001709 0.012430 5Cl 1f+3 0.085608 -0.063916 0.040678 -0.000718 -0.000297 0.000277 5Cl 1f-3 -0.002290 0.018196 0.027708 0.000380 0.000208 0.039472 174 175 176 177 178 179 3.72055 3.72362 3.84753 3.84802 4.03040 4.09800 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000017 -0.000077 -0.000050 -0.000062 -0.000005 -0.000060 0Fe 2s -0.000014 -0.000128 -0.000094 -0.000110 -0.000015 -0.000130 0Fe 3s -0.000265 -0.001294 -0.000855 -0.001054 -0.000090 -0.001056 0Fe 4s 0.000432 0.002091 0.001394 0.001547 0.000246 0.002067 0Fe 5s -0.000620 -0.008667 -0.004093 -0.000272 -0.001992 -0.007226 0Fe 6s -0.000107 0.000367 0.000283 -0.000131 0.000009 0.000589 0Fe 1pz 0.000004 -0.000140 -0.000073 -0.000129 0.000014 0.000055 0Fe 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-0.000007 0.001799 1N 2pz 0.001293 0.005464 0.007440 0.010751 0.000781 -0.000723 1N 2px -0.003673 0.049904 0.016018 0.032181 -0.000222 0.022542 1N 2py -0.049435 -0.004946 -0.032763 0.016613 0.000091 0.024876 1N 3pz -0.002387 0.007645 0.011652 0.006380 0.001488 0.003003 1N 3px 0.009106 -0.115649 0.166651 0.335647 0.000587 -0.154859 1N 3py 0.119439 0.010952 -0.334996 0.167621 -0.000217 -0.174759 1N 1dz2 -0.003892 -0.009215 -0.016276 -0.011425 0.000181 0.001056 1N 1dxz 0.019397 -0.236934 -0.207159 -0.418876 -0.000049 0.056939 1N 1dyz 0.234343 0.018194 0.420131 -0.211306 0.000155 0.066018 1N 1dx2y2 0.009657 0.005887 0.067240 -0.022073 -0.000311 0.003183 1N 1dxy -0.003960 -0.014619 -0.047174 -0.069782 -0.000597 0.004181 1N 2dz2 0.000877 -0.002184 -0.002338 -0.005627 -0.000035 0.000918 1N 2dxz -0.002095 0.012904 0.018200 0.035940 -0.000178 -0.007108 1N 2dyz -0.014094 0.000838 -0.035634 0.017039 -0.000032 -0.009191 1N 2dx2y2 -0.075098 -0.006123 0.013553 -0.008092 0.000167 0.014389 1N 2dxy 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0.000001 0.000556 2O 2pz -0.000971 0.001711 0.002072 0.007175 0.000375 -0.000526 2O 2px 0.010553 -0.126436 -0.108450 -0.216993 -0.000139 0.020808 2O 2py 0.124991 0.010561 0.217658 -0.108479 0.000030 0.023451 2O 3pz -0.000040 0.004343 -0.000188 0.000067 -0.000125 0.000668 2O 3px -0.006885 0.084657 -0.016510 -0.033717 -0.000108 0.043090 2O 3py -0.085679 -0.007153 0.033206 -0.016773 0.000057 0.048490 2O 1dz2 0.000703 0.001574 0.003067 0.002226 0.000042 -0.000114 2O 1dxz -0.002857 0.037710 0.037364 0.075137 0.000006 -0.013951 2O 1dyz -0.036907 -0.003213 -0.075303 0.037703 -0.000030 -0.016185 2O 1dx2y2 0.008394 -0.000188 -0.003210 -0.000419 -0.000001 -0.000221 2O 1dxy 0.001383 -0.007150 0.003754 0.003269 0.000015 -0.000452 2O 2dz2 -0.002148 -0.003803 -0.009262 -0.004809 -0.000002 0.000266 2O 2dxz 0.006582 -0.126683 -0.140648 -0.285237 -0.000109 0.046516 2O 2dyz 0.119822 0.013855 0.285929 -0.144399 0.000073 0.052860 2O 2dx2y2 -0.170634 -0.010221 0.055990 -0.020447 -0.000076 -0.008036 2O 2dxy -0.015414 0.167584 -0.036991 -0.057754 -0.000155 -0.006183 2O 1f0 0.002641 0.006599 0.012021 0.008799 0.000020 -0.000958 2O 1f+1 -0.000410 0.112469 0.102310 0.213186 0.000033 -0.038535 2O 1f-1 -0.100502 -0.016766 -0.213889 0.110846 -0.000084 -0.044025 2O 1f+2 0.245710 0.014976 -0.087897 0.035298 0.000012 0.018797 2O 1f-2 0.022041 -0.242664 0.054798 0.090615 0.000209 0.015371 2O 1f+3 0.006985 -0.002789 -0.001814 0.002153 0.003892 0.000758 2O 1f-3 -0.003100 -0.006639 0.002440 0.002064 -0.000021 0.000118 3Cl 1s -0.001506 -0.000120 0.001137 -0.000575 0.000006 0.002802 3Cl 2s -0.000576 -0.000034 0.000186 -0.000100 0.000009 0.005267 3Cl 3s 0.013772 0.001102 -0.010502 0.005309 -0.000051 -0.025227 3Cl 4s -0.183167 -0.014946 0.144725 -0.072963 0.000509 0.234854 3Cl 5s 0.488149 0.040021 -0.377335 0.190228 -0.001262 -0.531848 3Cl 1pz -0.010109 -0.000623 0.007363 -0.003701 0.000088 0.009005 3Cl 1px -0.000645 0.010002 0.000158 0.000585 0.003646 0.001607 3Cl 1py -0.011774 -0.000997 0.012103 -0.006115 0.000056 0.029941 3Cl 2pz -0.011771 -0.000810 0.005028 -0.002553 -0.000011 0.005475 3Cl 2px -0.000400 0.007257 -0.000342 -0.000549 -0.001248 0.000182 3Cl 2py -0.020590 -0.001731 0.017851 -0.008984 0.000044 0.015379 3Cl 3pz 0.089001 0.005954 -0.049359 0.024926 -0.000251 -0.059247 3Cl 3px 0.003796 -0.064498 0.000982 0.000396 -0.006575 -0.006546 3Cl 3py 0.141109 0.011879 -0.130092 0.065543 -0.000412 -0.183345 3Cl 4pz -0.149108 -0.010463 0.073780 -0.037239 0.000145 0.094245 3Cl 4px -0.004626 0.086317 -0.000682 0.000770 -0.002910 0.007129 3Cl 4py -0.271845 -0.022813 0.247212 -0.124463 0.000708 0.287939 3Cl 5pz -0.062956 -0.006144 0.148049 -0.074900 0.000588 0.094237 3Cl 5px 0.003782 -0.035193 -0.011206 -0.015374 0.022605 -0.013556 3Cl 5py -0.160441 -0.013022 0.100572 -0.050625 0.000335 0.169733 3Cl 1dz2 -0.014028 -0.000243 0.020704 -0.010178 0.000477 -0.023154 3Cl 1dxz -0.001318 0.025129 0.001331 0.004243 0.015692 0.006005 3Cl 1dyz -0.019149 -0.001087 0.045438 -0.022777 0.000760 0.032913 3Cl 1dx2y2 0.012132 0.000549 -0.002924 0.001435 -0.000270 -0.056507 3Cl 1dxy -0.002045 0.028103 0.000552 0.003201 0.037289 0.003898 3Cl 2dz2 -0.011583 -0.003011 0.003458 -0.002003 -0.000559 0.071284 3Cl 2dxz 0.002495 -0.054808 -0.000674 -0.005108 -0.022157 -0.011414 3Cl 2dyz 0.133263 0.009458 -0.141266 0.071190 -0.001252 -0.121137 3Cl 2dx2y2 -0.128066 -0.009789 0.100527 -0.050479 0.000616 0.180244 3Cl 2dxy 0.004577 -0.080820 0.004606 0.003553 -0.053352 -0.003167 3Cl 1f0 0.006594 0.000692 -0.013848 0.006452 -0.000188 -0.023677 3Cl 1f+1 0.000501 0.002461 -0.004095 -0.008091 -0.002359 0.005662 3Cl 1f-1 -0.029281 -0.000281 0.010203 -0.005758 0.000471 -0.025209 3Cl 1f+2 0.031008 0.001015 -0.022592 0.011703 -0.000576 -0.035588 3Cl 1f-2 -0.003340 0.060356 -0.009044 -0.016676 0.016630 0.020360 3Cl 1f+3 -0.004786 0.064746 -0.002036 -0.003287 0.025406 0.010766 3Cl 1f-3 -0.027096 -0.001127 0.016762 -0.008983 0.000344 0.056668 4Cl 1s 0.000866 -0.001238 -0.000078 0.001285 0.000004 -0.003575 4Cl 2s 0.000359 -0.000505 -0.000020 0.000234 0.000001 -0.006735 4Cl 3s -0.007905 0.011313 0.000720 -0.011859 -0.000035 0.032180 4Cl 4s 0.104270 -0.149461 -0.009690 0.162795 0.000475 -0.299164 4Cl 5s -0.277278 0.397601 0.025241 -0.423705 -0.001124 0.676344 4Cl 1pz 0.005934 -0.008183 -0.000475 0.008321 -0.000057 -0.011497 4Cl 1px -0.001757 0.011304 0.001057 -0.011869 -0.001848 0.032807 4Cl 1py -0.010497 -0.000201 -0.000184 -0.006673 0.003136 0.019523 4Cl 2pz 0.006794 -0.009503 -0.000340 0.005671 0.000038 -0.006953 4Cl 2px -0.007151 0.016624 0.000729 -0.017417 0.000572 0.016940 4Cl 2py -0.010962 0.004614 0.001100 -0.009838 -0.001094 0.009706 4Cl 3pz -0.051640 0.071978 0.003250 -0.055720 0.000005 0.075460 4Cl 3px 0.043166 -0.118555 -0.007394 0.127113 0.003636 -0.201345 4Cl 3py 0.085763 -0.024520 -0.004533 0.071744 -0.005542 -0.117915 4Cl 4pz 0.086031 -0.120756 -0.004807 0.083223 0.000269 -0.119899 4Cl 4px -0.098445 0.216995 0.014757 -0.241070 0.000755 0.316555 4Cl 4py -0.137765 0.065854 0.007190 -0.136702 -0.002784 0.183627 4Cl 5pz 0.035003 -0.050917 -0.010434 0.166013 -0.000197 -0.120117 4Cl 5px -0.094168 0.103848 -0.003617 -0.100270 -0.011493 0.191388 4Cl 5py -0.019168 0.081676 0.019703 -0.052834 0.019060 0.101285 4Cl 1dz2 0.008564 -0.010679 -0.001208 0.023201 -0.000546 0.029610 4Cl 1dxz 0.000314 0.020537 0.004879 -0.044454 -0.007283 0.035279 4Cl 1dyz -0.023382 -0.005279 -0.002502 -0.024942 0.013935 0.023250 4Cl 1dx2y2 -0.016200 -0.018967 -0.003048 0.002432 0.031955 -0.035179 4Cl 1dxy 0.018146 -0.000505 0.001606 0.002578 -0.018903 -0.062927 4Cl 2dz2 0.005100 -0.010751 -0.000391 0.003795 0.000929 -0.090971 4Cl 2dxz 0.044595 -0.109309 -0.010853 0.138470 0.010485 -0.131869 4Cl 2dyz 0.076685 -0.025090 -0.000104 0.077627 -0.019580 -0.080913 4Cl 2dx2y2 0.019800 0.093451 -0.000537 -0.059737 -0.045898 0.115986 4Cl 2dxy -0.096753 0.065789 0.007879 -0.095953 0.026772 0.197961 4Cl 1f0 -0.003677 0.005497 0.000428 -0.015255 0.000040 0.030528 4Cl 1f+1 -0.014853 0.020473 -0.003451 -0.010508 0.001562 -0.029542 4Cl 1f-1 -0.010494 0.009430 0.008485 -0.005338 -0.001697 -0.013837 4Cl 1f+2 -0.033200 -0.042971 0.015087 0.014571 0.014290 -0.014898 4Cl 1f-2 0.041346 -0.003177 -0.010863 0.021093 -0.008828 -0.043713 4Cl 1f+3 -0.053561 -0.037310 0.003340 0.000916 0.025392 0.003913 4Cl 1f-3 0.017001 -0.021263 -0.001609 0.019153 -0.000509 -0.071863 5Cl 1s 0.000657 0.001367 -0.001058 -0.000702 -0.000006 0.000743 5Cl 2s 0.000264 0.000574 -0.000170 -0.000114 -0.000005 0.001391 5Cl 3s -0.006004 -0.012492 0.009774 0.006485 0.000059 -0.006690 5Cl 4s 0.079518 0.164822 -0.134875 -0.089486 -0.000680 0.062512 5Cl 5s -0.211610 -0.438304 0.351525 0.233217 0.001596 -0.141624 5Cl 1pz 0.004531 0.009473 -0.007303 -0.004867 -0.000028 0.002688 5Cl 1px -0.000273 0.011093 -0.009693 -0.006009 -0.001887 0.008055 5Cl 1py -0.010402 -0.001490 0.005182 0.004131 -0.003110 -0.001777 5Cl 2pz 0.005378 0.011176 -0.005303 -0.003544 -0.000019 0.001620 5Cl 2px 0.004221 0.017126 -0.014063 -0.009682 0.000564 0.003678 5Cl 2py -0.010141 -0.006354 0.008535 0.005029 0.001099 -0.001743 5Cl 3pz -0.040470 -0.084299 0.050581 0.033755 0.000196 -0.017628 5Cl 3px -0.022177 -0.120771 0.103167 0.068555 0.003814 -0.046995 5Cl 3py 0.081068 0.038215 -0.060007 -0.039402 0.005427 0.015140 5Cl 4pz 0.068405 0.142309 -0.077392 -0.051688 -0.000328 0.028083 5Cl 4px 0.060241 0.224635 -0.197208 -0.130087 0.000534 0.071592 5Cl 4py -0.126231 -0.087773 0.113708 0.076396 0.002913 -0.027911 5Cl 5pz 0.030092 0.061433 -0.141852 -0.093573 -0.000454 0.026668 5Cl 5px 0.075545 0.115022 -0.071292 -0.058984 -0.011623 0.029694 5Cl 5py -0.006305 -0.084326 0.053844 0.015802 -0.018955 -0.037045 5Cl 1dz2 0.006440 0.013425 -0.022133 -0.014621 -0.000022 -0.005604 5Cl 1dxz -0.004959 0.020051 -0.036871 -0.021572 -0.008681 0.013094 5Cl 1dyz -0.024606 0.001331 0.018477 0.017017 -0.014669 0.003376 5Cl 1dx2y2 -0.018946 0.015418 -0.002076 0.001954 -0.031741 0.012607 5Cl 1dxy -0.016668 -0.003479 0.000048 0.001935 -0.017984 -0.009631 5Cl 2dz2 0.001657 0.002929 0.005579 0.003670 -0.000107 0.016955 5Cl 2dxz -0.025276 -0.119378 0.118382 0.075520 0.012533 -0.039712 5Cl 2dyz 0.075417 0.040708 -0.065596 -0.048609 0.020572 0.001876 5Cl 2dx2y2 0.035857 -0.084132 0.041659 0.032742 0.045639 -0.028830 5Cl 2dxy 0.082120 0.079376 -0.078354 -0.049033 0.025408 0.037417 5Cl 1f0 -0.001719 -0.003521 0.011658 0.007728 0.000028 -0.006975 5Cl 1f+1 0.008688 0.025436 -0.007727 -0.011365 0.000648 0.000225 5Cl 1f-1 -0.011453 -0.011764 0.010926 -0.003274 0.001063 0.011646 5Cl 1f+2 -0.043499 0.036926 -0.001836 -0.020315 -0.015622 0.031904 5Cl 1f-2 -0.039936 -0.010421 0.023349 0.004703 -0.008830 0.006089 5Cl 1f+3 0.056810 -0.026400 -0.001507 0.002155 0.024580 -0.015036 5Cl 1f-3 0.010866 0.023478 -0.014821 -0.009876 -0.000329 0.014675 180 181 182 183 184 185 4.09815 4.15017 4.19032 4.32326 4.33176 4.36656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000115 -0.003719 0.029886 -0.000007 0.000019 0.000044 0Fe 2s 0.000254 -0.009022 0.063477 -0.000010 0.000033 0.000124 0Fe 3s 0.002033 -0.067176 0.525617 -0.000111 0.000324 0.000824 0Fe 4s -0.003826 0.131246 -0.997421 0.000082 -0.000157 -0.001676 0Fe 5s 0.008017 0.106746 3.201488 0.002751 -0.006361 0.003764 0Fe 6s -0.000695 0.097807 -0.125945 0.000006 -0.000103 -0.000006 0Fe 1pz 0.000198 -0.009333 0.002726 0.000097 -0.000009 0.000085 0Fe 1px 0.005727 0.000201 -0.000042 0.006256 0.000015 0.008925 0Fe 1py -0.005106 -0.000157 0.000061 -0.000129 0.006589 0.004663 0Fe 2pz -0.000661 0.030212 -0.023346 -0.000491 0.000038 -0.000384 0Fe 2px -0.018023 -0.000648 0.000420 -0.031082 -0.000106 -0.036772 0Fe 2py 0.016085 0.000537 -0.000376 0.000595 -0.032436 -0.019158 0Fe 3pz -0.001010 0.055527 0.145598 0.001783 -0.000207 0.000922 0Fe 3px -0.040055 -0.001203 -0.002871 0.105246 0.000800 0.045719 0Fe 3py 0.035589 0.000583 0.001399 -0.001607 0.106631 0.023128 0Fe 1dz2 0.004852 0.149208 0.240832 -0.001404 0.000645 0.001189 0Fe 1dxz 0.084173 -0.005427 -0.008595 -0.034622 0.001421 0.050274 0Fe 1dyz -0.074209 0.003424 0.005531 0.001725 -0.030433 0.026970 0Fe 1dx2y2 0.078948 0.001339 -0.000857 0.000194 0.077720 -0.005440 0Fe 1dxy -0.089495 -0.000375 -0.000070 0.078513 0.001092 -0.005800 0Fe 2dz2 -0.010283 -0.348825 -0.518413 0.003388 -0.001815 -0.001117 0Fe 2dxz -0.178944 0.012649 0.018462 0.084202 -0.003485 -0.039080 0Fe 2dyz 0.157098 -0.007714 -0.011623 -0.004513 0.077617 -0.021475 0Fe 2dx2y2 -0.178040 -0.002704 0.001792 -0.000498 -0.179365 0.007107 0Fe 2dxy 0.201519 0.000810 0.000147 -0.180320 -0.002606 0.007286 0Fe 3dz2 0.015616 0.719362 0.892968 -0.007008 0.003036 -0.005167 0Fe 3dxz 0.279734 -0.025969 -0.031892 -0.193924 0.007397 -0.245197 0Fe 3dyz -0.242811 0.014587 0.018779 0.009894 -0.195201 -0.127949 0Fe 3dx2y2 0.322770 0.003549 -0.002631 0.001670 0.302087 0.014463 0Fe 3dxy -0.364203 -0.001284 -0.000215 0.299939 0.005364 0.020343 0Fe 4pz 0.018222 -1.265642 -2.183274 -0.011222 0.009495 -0.001726 0Fe 4px 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-0.007306 -0.015696 -0.000011 0.000108 -0.000068 1N 3s -0.000925 -0.000276 0.049062 0.000748 -0.003476 -0.001651 1N 4s 0.005670 0.156743 0.368810 -0.002880 0.011890 0.009514 1N 5s -0.003845 -1.292660 -2.604910 -0.000777 0.004912 -0.005135 1N 1pz -0.000004 0.036884 0.032657 0.000272 -0.000334 0.001906 1N 1px 0.001482 -0.000866 -0.000948 0.010621 0.000099 0.105070 1N 1py -0.001538 0.000421 0.000695 -0.000904 0.014570 0.055888 1N 2pz -0.004034 -0.740986 -0.969281 0.002313 -0.007478 -0.011995 1N 2px 0.025485 0.016316 0.021850 -0.002814 -0.001584 -0.162682 1N 2py -0.022385 -0.008507 -0.011748 0.001512 -0.008442 -0.087104 1N 3pz -0.007599 -0.279332 -1.696478 0.000563 0.002337 -0.004621 1N 3px -0.173866 0.005463 0.036099 0.173900 0.003880 -0.219711 1N 3py 0.155284 -0.002410 -0.021704 -0.001964 0.164481 -0.118977 1N 1dz2 0.003203 -0.097649 -0.212253 0.002636 -0.001956 0.004745 1N 1dxz 0.064132 0.003302 0.007874 0.075154 0.021666 0.205670 1N 1dyz -0.058430 -0.001596 -0.003018 0.023748 0.111929 0.104336 1N 1dx2y2 -0.006006 -0.000488 0.000979 -0.006207 1.155203 -0.091605 1N 1dxy 0.008613 0.000235 0.000363 1.163132 0.004552 -0.133962 1N 2dz2 0.001718 0.190929 0.195308 -0.006638 0.008960 -0.002638 1N 2dxz -0.009025 -0.007153 -0.007658 -0.135403 -0.010009 -0.274114 1N 2dyz 0.008779 0.003434 0.003022 -0.012815 -0.163772 -0.141262 1N 2dx2y2 -0.012008 0.000132 -0.000318 0.005845 -0.707844 0.061381 1N 2dxy 0.013230 -0.000134 -0.000244 -0.714823 -0.000686 0.084360 1N 1f0 -0.005483 0.047698 0.287259 0.001926 -0.002111 -0.017057 1N 1f+1 -0.073123 -0.002088 -0.014110 0.032692 0.001891 -0.437424 1N 1f-1 0.066493 0.001668 0.006547 0.003951 0.018011 -0.234201 1N 1f+2 0.013221 -0.000245 0.000485 -0.001437 0.045197 0.015555 1N 1f-2 -0.016968 -0.000074 -0.000247 0.044717 -0.000495 -0.005953 1N 1f+3 0.000199 0.000129 0.000153 -0.000079 0.003003 0.000069 1N 1f-3 -0.000531 0.003928 0.004553 0.000407 -0.001312 -0.000138 2O 1s -0.000103 -0.011555 -0.026910 0.000019 -0.000009 -0.000130 2O 2s -0.000360 -0.039390 -0.089546 0.000085 -0.000064 -0.000453 2O 3s 0.003428 0.374603 0.715691 -0.001244 0.002321 0.004918 2O 4s -0.008398 -0.976004 -1.354128 0.004244 -0.011837 -0.014656 2O 5s 0.000530 0.427246 -0.214329 -0.002720 0.000809 0.001654 2O 1pz 0.001203 0.101597 0.310747 0.000188 -0.000159 0.002124 2O 1px 0.000435 -0.002385 -0.007107 0.015133 -0.000720 0.043777 2O 1py -0.000464 0.001237 0.003781 -0.000409 0.016843 0.023095 2O 2pz -0.004269 -0.472950 -0.776371 0.000592 -0.006653 -0.008429 2O 2px 0.023386 0.010690 0.017004 -0.074030 0.003151 0.018470 2O 2py -0.020829 -0.005864 -0.008929 0.000588 -0.073854 0.010857 2O 3pz 0.002040 0.191019 0.165143 -0.001782 0.000293 0.001729 2O 3px 0.048323 -0.004088 -0.003124 -0.060520 -0.000953 0.057251 2O 3py -0.043013 0.001849 0.002335 0.000749 -0.058033 0.031148 2O 1dz2 -0.001081 -0.022549 -0.074423 -0.000735 0.000594 -0.004316 2O 1dxz -0.015682 0.001086 0.003407 -0.015932 0.001496 -0.141784 2O 1dyz 0.014302 -0.000510 -0.002012 0.001945 -0.020377 -0.075478 2O 1dx2y2 0.000790 0.000005 -0.000012 0.000193 0.039763 0.001558 2O 1dxy -0.001226 0.000012 0.000053 0.039004 0.000717 -0.003707 2O 2dz2 0.001724 -0.090468 -0.084237 -0.001443 -0.001465 0.002879 2O 2dxz 0.052494 0.003360 0.002531 -0.060748 0.003357 0.181178 2O 2dyz -0.047061 -0.002183 -0.000839 0.001497 -0.051991 0.097102 2O 2dx2y2 0.004885 -0.000075 0.000063 0.001010 0.088477 -0.011621 2O 2dxy -0.004517 0.000067 0.000045 0.087385 0.001700 -0.009935 2O 1f0 -0.003488 -0.007459 0.027703 -0.001969 0.000961 -0.010080 2O 1f+1 -0.044644 0.000726 -0.000957 -0.032678 0.002534 -0.250620 2O 1f-1 0.040098 -0.000334 -0.000218 0.002772 -0.041554 -0.133313 2O 1f+2 -0.013685 0.000071 0.000029 0.001091 0.023993 0.010726 2O 1f-2 0.014202 -0.000025 -0.000042 0.024742 0.001756 -0.001433 2O 1f+3 -0.000125 0.000034 0.000043 0.000172 0.001194 0.000348 2O 1f-3 0.000669 0.000998 0.000867 0.000421 -0.000528 -0.000202 3Cl 1s -0.002476 -0.002645 0.001997 0.000020 -0.001659 -0.000098 3Cl 2s -0.004651 -0.005963 0.005668 0.000030 -0.002732 -0.000154 3Cl 3s 0.022294 0.023747 -0.017655 -0.000182 0.015409 0.000892 3Cl 4s -0.207684 -0.198442 0.104135 0.001995 -0.168586 -0.008543 3Cl 5s 0.470380 0.415619 -0.116723 -0.005398 0.479748 0.003622 3Cl 1pz -0.007886 -0.009881 0.009523 0.000137 -0.009351 0.001347 3Cl 1px 0.002058 0.000161 -0.000160 0.001553 0.000165 -0.000093 3Cl 1py -0.026486 -0.026621 0.018633 0.000229 -0.016870 -0.003013 3Cl 2pz -0.004839 -0.003234 0.000057 0.000067 -0.004024 0.000679 3Cl 2px 0.000361 0.000055 -0.000004 0.001135 0.000070 -0.000466 3Cl 2py -0.013614 -0.008896 -0.001237 0.000133 -0.011185 -0.000690 3Cl 3pz 0.052114 0.051393 -0.033850 -0.000887 0.056433 -0.008108 3Cl 3px -0.009030 -0.000848 0.000587 -0.012705 -0.001001 0.003064 3Cl 3py 0.162254 0.139657 -0.057357 -0.001566 0.123035 0.014906 3Cl 4pz -0.083083 -0.070695 0.033707 0.001867 -0.092432 0.010018 3Cl 4px 0.010680 0.001163 -0.000636 0.039831 0.001830 -0.012698 3Cl 4py -0.254893 -0.198233 0.027008 0.002753 -0.228459 -0.018652 3Cl 5pz -0.083857 -0.027967 0.064694 -0.002113 -0.107994 0.025716 3Cl 5px -0.012245 0.000149 -0.001331 -0.152766 0.000089 0.059065 3Cl 5py -0.150052 -0.170265 0.075956 0.001527 -0.089303 -0.015993 3Cl 1dz2 0.020941 0.037555 -0.000277 -0.000863 -0.014635 0.010489 3Cl 1dxz 0.007291 -0.000412 -0.001033 -0.024857 0.000663 -0.004830 3Cl 1dyz -0.028927 -0.042169 0.046221 -0.000236 -0.020355 0.002586 3Cl 1dx2y2 0.049744 0.048479 -0.054939 0.000114 0.017914 0.008454 3Cl 1dxy 0.005292 0.000694 -0.000769 -0.027875 -0.000097 0.017805 3Cl 2dz2 -0.063982 -0.094556 -0.013570 0.002104 0.005628 -0.029391 3Cl 2dxz -0.014628 0.000800 0.002067 0.051189 -0.001631 0.008717 3Cl 2dyz 0.107063 0.107332 -0.077904 0.000135 0.090067 -0.010500 3Cl 2dx2y2 -0.159049 -0.134046 0.083432 0.000580 -0.098184 -0.024952 3Cl 2dxy -0.007006 -0.001744 0.001369 0.065817 -0.000406 -0.038397 3Cl 1f0 0.021542 0.046392 -0.001814 -0.000547 0.005608 0.003701 3Cl 1f+1 0.006378 -0.000630 -0.000140 -0.007499 0.000311 -0.007516 3Cl 1f-1 0.023680 0.011612 -0.005720 -0.000928 -0.000693 0.015714 3Cl 1f+2 0.030760 0.051978 -0.007184 0.000127 0.017463 0.002758 3Cl 1f-2 0.023819 -0.000052 -0.000956 -0.024919 0.000476 -0.007404 3Cl 1f+3 0.013214 0.001289 0.000081 -0.010318 -0.000005 0.013189 3Cl 1f-3 -0.049271 -0.019467 0.046016 -0.000161 -0.026930 -0.011586 4Cl 1s -0.001175 -0.002630 0.001976 0.001429 0.000839 0.000230 4Cl 2s -0.002201 -0.005938 0.005641 0.002338 0.001384 0.000350 4Cl 3s 0.010579 0.023617 -0.017463 -0.013263 -0.007789 -0.002098 4Cl 4s -0.098752 -0.197124 0.102171 0.145196 0.085221 0.020573 4Cl 5s 0.223609 0.412774 -0.111810 -0.414324 -0.242774 -0.015054 4Cl 1pz -0.003737 -0.009817 0.009447 0.008213 0.004733 -0.002679 4Cl 1px 0.012150 0.023075 -0.016037 -0.012112 -0.008088 -0.005678 4Cl 1py 0.004101 0.012991 -0.008987 -0.007719 -0.002951 -0.003346 4Cl 2pz -0.002314 -0.003184 -0.000011 0.003579 0.002025 -0.001369 4Cl 2px 0.005819 0.007679 0.001202 -0.008156 -0.005401 -0.001419 4Cl 2py 0.002898 0.004307 0.000699 -0.005281 -0.001936 -0.000844 4Cl 3pz 0.024804 0.050928 -0.033239 -0.049669 -0.028479 0.016171 4Cl 3px -0.072266 -0.120872 0.048645 0.088644 0.059553 0.028743 4Cl 3py -0.029181 -0.067994 0.027111 0.057444 0.020813 0.016957 4Cl 4pz -0.039634 -0.069942 0.032702 0.081240 0.046238 -0.019911 4Cl 4px 0.111424 0.171376 -0.021363 -0.160888 -0.117498 -0.037115 4Cl 4py 0.049774 0.096440 -0.011430 -0.114206 -0.026998 -0.021792 4Cl 5pz -0.040000 -0.027771 0.063350 0.093255 0.057678 -0.049667 4Cl 5px 0.053854 0.146765 -0.065325 -0.105569 0.025149 -0.029367 4Cl 5py 0.049601 0.084103 -0.035947 0.030517 -0.133943 -0.018609 4Cl 1dz2 0.010116 0.037434 -0.000147 0.013037 0.008407 -0.022126 4Cl 1dxz 0.016358 0.036282 -0.040255 -0.021848 0.001209 0.003666 4Cl 1dyz -0.000989 0.021221 -0.021862 0.002843 -0.023714 0.002119 4Cl 1dx2y2 -0.017363 -0.025009 0.028323 0.019762 -0.015272 0.008491 4Cl 1dxy -0.017088 -0.041164 0.046630 0.005396 0.019675 0.015499 4Cl 2dz2 -0.030796 -0.094145 -0.013960 -0.006021 -0.004969 0.062273 4Cl 2dxz -0.053177 -0.092189 0.067316 0.081551 0.019007 -0.016309 4Cl 2dyz -0.010001 -0.053599 0.036157 0.014811 0.060863 -0.009063 4Cl 2dx2y2 0.044643 0.068887 -0.042783 -0.071509 0.021632 -0.025898 4Cl 2dxy 0.061420 0.113656 -0.070027 -0.054105 -0.070610 -0.046725 4Cl 1f0 0.010552 0.046264 -0.001546 -0.004776 -0.002414 -0.008736 4Cl 1f+1 -0.006182 -0.010329 0.004936 -0.003270 0.002119 0.028998 4Cl 1f-1 -0.012913 -0.005196 0.003029 0.002894 -0.006395 0.016820 4Cl 1f+2 -0.032936 -0.026223 0.004398 0.018879 -0.013682 0.003205 4Cl 1f-2 0.002564 -0.044535 0.005358 0.006093 0.018661 0.005504 4Cl 1f+3 -0.016390 -0.001608 0.000513 0.005570 -0.007952 -0.000146 4Cl 1f-3 -0.022924 -0.018992 0.045696 0.022124 0.013978 0.024303 5Cl 1s 0.003698 -0.002625 0.001974 -0.001448 0.000815 -0.000132 5Cl 2s 0.006969 -0.005929 0.005635 -0.002374 0.001340 -0.000200 5Cl 3s -0.033285 0.023571 -0.017447 0.013441 -0.007565 0.001212 5Cl 4s 0.309413 -0.196678 0.102079 -0.147095 0.082906 -0.012148 5Cl 5s -0.699315 0.411954 -0.111448 0.419276 -0.235657 0.011903 5Cl 1pz 0.013332 -0.010771 0.010098 -0.008811 0.004858 0.001216 5Cl 1px 0.033499 -0.022534 0.015589 -0.011922 0.007734 -0.003182 5Cl 1py -0.020022 0.013040 -0.009037 0.007827 -0.002883 0.001774 5Cl 2pz 0.007923 -0.003495 -0.000083 -0.003954 0.002158 0.000655 5Cl 2px 0.017184 -0.007491 -0.001188 -0.008091 0.005201 -0.001081 5Cl 2py -0.010039 0.004324 0.000701 0.005354 -0.001877 0.000121 5Cl 3pz -0.086842 0.055896 -0.035108 0.053915 -0.029709 -0.007431 5Cl 3px -0.205031 0.118001 -0.047144 0.087604 -0.057163 0.017746 5Cl 3py 0.121383 -0.068251 0.027279 -0.058230 0.020237 -0.007034 5Cl 4pz 0.137820 -0.076980 0.033325 -0.088876 0.049230 0.008901 5Cl 4px 0.321972 -0.167353 0.019997 -0.159401 0.113291 -0.027813 5Cl 4py -0.189522 0.096816 -0.011492 0.115481 -0.025690 0.001904 5Cl 5pz 0.132490 -0.033825 0.065902 -0.098748 0.054296 0.024594 5Cl 5px 0.191123 -0.144945 0.062344 -0.101783 -0.029569 0.012459 5Cl 5py -0.107264 0.084315 -0.036284 -0.028153 -0.134950 0.061116 5Cl 1dz2 -0.027799 0.034570 0.002854 -0.014719 0.007719 0.011649 5Cl 1dxz 0.040728 -0.039798 0.041215 -0.021710 -0.002985 -0.000899 5Cl 1dyz -0.025892 0.023022 -0.023943 -0.002135 -0.024466 -0.003586 5Cl 1dx2y2 0.035001 -0.023097 0.026206 -0.018759 -0.015610 0.010704 5Cl 1dxy -0.063853 0.040228 -0.045849 0.005989 -0.018734 0.017003 5Cl 2dz2 0.083602 -0.086819 -0.018780 0.011941 -0.005158 -0.033351 5Cl 2dxz -0.148927 0.101217 -0.067602 0.084340 -0.015819 -0.002202 5Cl 2dyz 0.090798 -0.058576 0.039256 -0.018473 0.063336 0.008135 5Cl 2dx2y2 -0.113362 0.063825 -0.039359 0.067840 0.023794 -0.018844 5Cl 2dxy 0.201311 -0.111273 0.068843 -0.055280 0.067782 -0.044402 5Cl 1f0 -0.034582 0.046918 -0.002081 0.004481 -0.002734 0.006234 5Cl 1f+1 -0.025238 0.003626 -0.004537 -0.004835 -0.003335 0.010898 5Cl 1f-1 0.012290 -0.002120 0.002695 -0.002306 -0.007336 -0.014954 5Cl 1f+2 0.020245 -0.026336 0.004667 -0.018580 -0.014230 -0.007398 5Cl 1f-2 -0.048120 0.045803 -0.007969 0.007987 -0.018700 0.001678 5Cl 1f+3 0.003614 0.000055 0.000253 0.004353 0.007548 -0.013246 5Cl 1f-3 0.071818 -0.016460 0.045432 -0.022217 0.012950 -0.012713 186 187 188 189 190 191 4.36685 4.59031 4.66882 4.66916 4.71165 4.94506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000113 -0.017421 -0.001754 0.000979 0.066746 0.000069 0Fe 2s -0.000255 -0.034168 -0.003639 0.002032 0.138897 0.000155 0Fe 3s -0.002007 -0.301014 -0.030807 0.017185 1.172799 0.001225 0Fe 4s 0.003670 0.565126 0.045299 -0.025738 -1.746941 -0.002481 0Fe 5s -0.008629 -2.891460 0.076140 -0.031186 -2.237482 0.007857 0Fe 6s 0.000359 -0.052800 -0.001993 0.001379 0.071888 -0.000428 0Fe 1pz -0.000264 -0.014095 -0.002423 0.001305 0.089734 -0.000005 0Fe 1px -0.004712 0.000236 -0.001598 0.000403 -0.001863 -0.000006 0Fe 1py 0.008673 -0.000145 -0.000468 -0.001650 0.001047 -0.000007 0Fe 2pz 0.001205 0.061185 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-0.030095 0.003241 0.000056 0Fe 3dz2 0.006578 -0.647403 -0.001400 0.007524 -0.272027 -0.000307 0Fe 3dxz 0.129234 0.022900 -0.382959 0.099435 -0.003230 -0.000463 0Fe 3dyz -0.239021 -0.014064 -0.107373 -0.384765 -0.002747 -0.000381 0Fe 3dx2y2 0.011133 -0.000108 -0.032807 -0.153514 0.000839 -0.000394 0Fe 3dxy -0.002601 -0.000550 -0.157368 0.051485 -0.004682 -0.000088 0Fe 4pz 0.004860 2.353882 -0.035254 0.007343 1.264036 0.000187 0Fe 4px -0.068872 -0.046763 0.615325 -0.164471 -0.007522 0.000605 0Fe 4py 0.138004 0.027365 0.164367 0.617295 0.010985 0.000987 0Fe 4dz2 0.002892 -0.335950 0.003649 0.000085 -0.165853 -0.001812 0Fe 4dxz 0.050145 0.011834 -0.081525 0.017889 0.004255 0.000067 0Fe 4dyz -0.102959 -0.007044 -0.026004 -0.084367 -0.003224 -0.000094 0Fe 4dx2y2 -0.104839 -0.000152 -0.041636 -0.161219 0.000617 -0.000252 0Fe 4dxy 0.055446 -0.000493 -0.161019 0.045618 -0.004883 -0.000183 0Fe 1f0 -0.035582 -0.063715 -0.001022 -0.002572 0.329369 -0.000228 0Fe 1f+1 -0.357714 0.003140 0.172419 -0.046582 -0.010897 0.000089 0Fe 1f-1 0.674483 -0.001613 0.045964 0.172212 0.008296 0.000060 0Fe 1f+2 0.063458 0.000208 -0.008353 -0.007284 0.000279 -0.000021 0Fe 1f-2 -0.062005 -0.000383 -0.004408 -0.004985 -0.000725 -0.000019 0Fe 1f+3 0.000720 0.000039 -0.000040 -0.000163 0.000142 0.001190 0Fe 1f-3 -0.002003 0.012810 -0.000584 0.000624 0.016634 -0.000403 1N 1s 0.000012 -0.012537 -0.000276 0.000185 0.011212 -0.000015 1N 2s 0.000012 -0.048954 -0.001646 0.000999 0.066414 -0.000041 1N 3s 0.003013 1.355872 0.089424 -0.050655 -3.510804 0.001168 1N 4s -0.014170 -5.722877 -0.337574 0.192732 13.358795 -0.003692 1N 5s 0.009583 2.502089 -0.063121 0.026762 1.903597 0.001666 1N 1pz -0.002561 -0.139399 0.000354 0.001030 -0.052613 0.000035 1N 1px -0.055993 0.003105 -0.090290 0.024201 -0.001796 -0.000098 1N 1py 0.104766 -0.001918 -0.024279 -0.090165 0.000069 -0.000099 1N 2pz 0.016794 3.885098 0.257149 -0.150174 -9.702352 0.002534 1N 2px 0.087026 -0.086189 0.563872 -0.149660 0.234684 0.000590 1N 2py 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0.736054 -0.196123 0.089479 0.001144 1N 1f-1 -0.438755 0.002477 0.201213 0.738011 -0.040097 0.001080 1N 1f+2 -0.007265 -0.000079 -0.025179 0.011012 -0.001664 0.004919 1N 1f-2 0.022619 0.000015 0.024450 -0.034787 0.002399 -0.001173 1N 1f+3 -0.000333 0.000374 -0.001261 0.000312 0.000685 -0.119643 1N 1f-3 0.000412 0.000241 0.001115 0.000630 0.000527 0.105635 2O 1s 0.000177 0.019774 0.001198 -0.000662 -0.045010 0.000012 2O 2s 0.000622 0.101901 0.004811 -0.002726 -0.183528 0.000042 2O 3s -0.006785 -1.526734 -0.088964 0.050258 3.446563 -0.000975 2O 4s 0.020082 4.506704 0.377178 -0.209709-14.583870 0.004588 2O 5s -0.000569 2.435493 -0.011910 -0.001248 -0.052133 -0.003289 2O 1pz -0.003040 -0.514295 -0.011247 0.006046 0.553113 0.000057 2O 1px -0.023041 0.011750 0.129268 -0.034790 -0.009037 0.000319 2O 1py 0.043108 -0.005834 0.034611 0.129089 0.005701 0.000306 2O 2pz 0.011711 3.633328 0.223277 -0.119728 -9.452943 0.002278 2O 2px -0.011312 -0.082933 -0.933653 0.252292 0.185558 -0.001473 2O 2py 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-0.073068 0.019182 0.017224 -0.000634 2O 1f-1 -0.249224 -0.012443 -0.019833 -0.073016 -0.009143 -0.000176 2O 1f+2 -0.002570 -0.000271 0.000173 -0.011114 -0.000171 -0.029728 2O 1f-2 0.012892 0.000353 -0.012545 0.005837 -0.000121 0.007285 2O 1f+3 -0.000186 0.000362 -0.001749 0.000053 0.000614 0.745663 2O 1f-3 -0.000014 0.000141 0.000162 0.001928 0.000368 -0.657803 3Cl 1s -0.000164 0.000005 0.000393 0.001512 0.000350 0.000023 3Cl 2s -0.000260 0.000068 0.001219 0.004629 0.000666 0.000125 3Cl 3s 0.001492 -0.000190 -0.003755 -0.014428 -0.003156 -0.000238 3Cl 4s -0.013853 0.014004 0.033506 0.127742 0.015024 0.001960 3Cl 5s 0.000152 -0.058480 -0.089448 -0.335684 0.010227 -0.003757 3Cl 1pz 0.002590 -0.006797 0.003802 0.013960 -0.000277 -0.000078 3Cl 1px -0.000029 0.000143 0.000369 -0.000393 0.000039 -0.000132 3Cl 1py -0.005429 0.000755 0.002544 0.010173 0.004941 0.000072 3Cl 2pz 0.001337 -0.000373 0.000462 0.001607 -0.000846 -0.000002 3Cl 2px 0.000216 0.000011 0.000206 -0.000089 0.000028 0.000014 3Cl 2py -0.001133 0.001656 0.000394 0.001711 0.001108 -0.000008 3Cl 3pz -0.015806 0.029938 -0.018071 -0.065763 0.006974 0.000375 3Cl 3px -0.001198 -0.000652 -0.002187 0.001971 -0.000320 0.000535 3Cl 3py 0.026258 -0.013548 -0.012920 -0.052010 -0.023843 -0.000287 3Cl 4pz 0.020282 -0.051514 0.025855 0.092508 -0.027564 -0.000844 3Cl 4px 0.006354 0.001132 -0.002267 -0.001329 0.000666 -0.000967 3Cl 4py -0.031730 0.037479 0.024065 0.094872 0.025594 0.000348 3Cl 5pz 0.046048 0.009673 0.031526 0.115208 0.010989 0.001993 3Cl 5px -0.033659 0.000012 0.041952 -0.013410 0.000860 0.000831 3Cl 5py -0.028416 0.022255 0.017586 0.063609 -0.025854 0.001556 3Cl 1dz2 0.020040 -0.011896 0.006385 0.025156 0.004718 0.000015 3Cl 1dxz 0.001927 0.000386 -0.007317 0.001199 -0.000538 0.000070 3Cl 1dyz 0.003958 -0.012367 0.012295 0.044794 0.003763 0.000529 3Cl 1dx2y2 0.015252 -0.000163 0.000880 0.001376 -0.007579 -0.000187 3Cl 1dxy -0.009854 0.000285 0.010240 -0.003709 0.000260 0.000085 3Cl 2dz2 -0.055291 0.040242 -0.016959 -0.063796 -0.000784 0.000092 3Cl 2dxz -0.003043 -0.000990 0.011964 -0.001034 0.000806 -0.000097 3Cl 2dyz -0.018354 0.022860 -0.034630 -0.125924 -0.001928 -0.001157 3Cl 2dx2y2 -0.044638 0.019072 0.000333 0.006525 0.020838 0.000534 3Cl 2dxy 0.021611 -0.000633 -0.027884 0.010166 -0.000902 -0.000139 3Cl 1f0 0.007708 -0.000922 -0.003374 -0.010829 -0.000883 -0.000132 3Cl 1f+1 0.003776 -0.000164 -0.008552 0.002129 -0.000714 -0.000011 3Cl 1f-1 0.029810 -0.007541 0.014116 0.052129 -0.004988 0.000017 3Cl 1f+2 0.005227 -0.005532 -0.006813 -0.026029 -0.013978 -0.000139 3Cl 1f-2 0.003190 0.000417 -0.006312 0.000358 -0.000444 -0.000021 3Cl 1f+3 -0.007115 -0.000135 0.019436 -0.006032 0.000400 0.000009 3Cl 1f-3 -0.020792 -0.005456 -0.004107 -0.011669 0.018080 0.000019 4Cl 1s -0.000009 -0.000003 -0.001511 -0.000396 0.000321 0.000018 4Cl 2s -0.000019 0.000039 -0.004639 -0.001222 0.000577 0.000107 4Cl 3s 0.000087 -0.000119 0.014421 0.003786 -0.002881 -0.000186 4Cl 4s -0.000926 0.013451 -0.127310 -0.033777 0.012583 0.001460 4Cl 5s 0.003871 -0.057451 0.333548 0.089692 0.016541 -0.002435 4Cl 1pz -0.000220 -0.006891 -0.013945 -0.003765 -0.000576 -0.000122 4Cl 1px 0.000005 -0.000581 0.009013 0.002082 -0.004100 0.000041 4Cl 1py -0.000140 -0.000486 0.004724 0.001625 -0.002396 -0.000130 4Cl 2pz -0.000071 -0.000368 -0.001546 -0.000437 -0.000867 -0.000001 4Cl 2px 0.000306 -0.001433 0.001499 0.000275 -0.000925 0.000003 4Cl 2py -0.000450 -0.000836 0.000755 0.000397 -0.000562 0.000017 4Cl 3pz 0.001164 0.030294 0.065377 0.017778 0.008334 0.000566 4Cl 3px -0.001810 0.011419 -0.045888 -0.010532 0.019686 -0.000211 4Cl 3py 0.003193 0.007254 -0.024078 -0.008589 0.011660 0.000506 4Cl 4pz -0.001410 -0.051943 -0.091519 -0.025184 -0.029493 -0.001128 4Cl 4px 0.008154 -0.031936 0.082342 0.022673 -0.020319 0.000546 4Cl 4py -0.013108 -0.019569 0.045783 0.010380 -0.012512 -0.000832 4Cl 5pz -0.004570 0.009270 -0.114941 -0.031712 0.008988 0.001633 4Cl 5px -0.036570 -0.019196 0.061348 -0.006000 0.023547 -0.001539 4Cl 5py 0.062737 -0.010803 0.019465 0.045367 0.013135 0.000151 4Cl 1dz2 -0.000872 -0.012107 -0.025290 -0.006423 0.004193 -0.000057 4Cl 1dxz 0.003019 0.011111 0.038304 0.014216 -0.002779 -0.000381 4Cl 1dyz -0.003388 0.005882 0.023220 -0.000308 -0.001066 -0.000121 4Cl 1dx2y2 0.018577 -0.000081 -0.002542 0.009273 0.003743 0.000182 4Cl 1dxy -0.010236 0.000270 0.003060 -0.004620 0.006631 0.000091 4Cl 2dz2 0.002241 0.040705 0.063894 0.016683 0.000545 0.000250 4Cl 2dxz -0.006165 -0.020760 -0.108432 -0.035712 -0.000003 0.000712 4Cl 2dyz 0.005247 -0.010689 -0.063089 -0.006682 -0.000776 0.000266 4Cl 2dx2y2 -0.040362 -0.009264 0.012029 -0.023752 -0.010013 -0.000384 4Cl 2dxy 0.022266 -0.016695 0.000375 0.015103 -0.018166 -0.000274 4Cl 1f0 0.000135 -0.000963 0.010679 0.003290 -0.000738 -0.000093 4Cl 1f+1 0.004936 0.006675 0.044162 0.016243 0.004884 0.000111 4Cl 1f-1 -0.006632 0.003961 0.027645 -0.000602 0.003496 0.000054 4Cl 1f+2 -0.006353 0.002361 -0.013008 -0.008913 0.007146 0.000025 4Cl 1f-2 0.003609 0.004920 -0.022638 -0.002798 0.011469 0.000044 4Cl 1f+3 0.015304 0.000151 -0.005822 0.019556 0.000004 0.000019 4Cl 1f-3 0.000601 -0.005459 0.011606 0.003515 0.018281 0.000032 5Cl 1s 0.000166 0.000009 0.001087 -0.001096 0.000400 0.000020 5Cl 2s 0.000240 0.000070 0.003355 -0.003384 0.000827 0.000117 5Cl 3s -0.001510 -0.000233 -0.010379 0.010468 -0.003637 -0.000212 5Cl 4s 0.014692 0.014538 0.092194 -0.092799 0.019221 0.001682 5Cl 5s -0.005312 -0.060385 -0.243826 0.244774 -0.001177 -0.003038 5Cl 1pz -0.002262 -0.006768 0.010500 -0.010531 0.000386 -0.000096 5Cl 1px 0.004635 0.000960 0.006065 -0.005790 0.004539 0.000110 5Cl 1py -0.002779 -0.000550 -0.003129 0.003741 -0.002631 0.000092 5Cl 2pz -0.001175 -0.000287 0.001208 -0.001198 -0.000752 -0.000003 5Cl 2px 0.000966 0.001467 0.001049 -0.000907 0.001016 -0.000018 5Cl 2py -0.000902 -0.000852 -0.000416 0.000706 -0.000589 -0.000005 5Cl 3pz 0.013765 0.029304 -0.049576 0.049625 0.003823 0.000462 5Cl 3px -0.022303 -0.013160 -0.031127 0.029533 -0.022102 -0.000409 5Cl 3py 0.015300 0.007613 0.015804 -0.019297 0.012815 -0.000401 5Cl 4pz -0.017286 -0.049812 0.070900 -0.070652 -0.023364 -0.000987 5Cl 4px 0.024996 0.034942 0.055557 -0.057250 0.025356 0.000580 5Cl 4py -0.024341 -0.020275 -0.033533 0.031668 -0.014780 0.000803 5Cl 5pz -0.043036 0.010971 0.085339 -0.086017 0.013885 0.001861 5Cl 5px 0.045743 0.019403 0.053455 -0.021961 -0.020589 0.000745 5Cl 5py 0.019742 -0.011043 0.004624 0.049469 0.012632 -0.001315 5Cl 1dz2 -0.019333 -0.012783 0.020351 -0.020523 0.005897 0.000020 5Cl 1dxz -0.002787 -0.009908 0.024572 -0.029732 0.004499 0.000369 5Cl 1dyz -0.000322 0.005727 -0.020122 0.011622 -0.002684 -0.000304 5Cl 1dx2y2 0.017340 0.000408 0.005566 0.008157 0.003723 0.000011 5Cl 1dxy -0.007055 -0.000572 0.006085 0.001807 -0.006208 -0.000162 5Cl 2dz2 0.054236 0.041852 -0.052621 0.052875 -0.003449 0.000063 5Cl 2dxz 0.012010 0.016479 -0.072827 0.080841 -0.005883 -0.000787 5Cl 2dyz -0.003986 -0.009532 0.051304 -0.038341 0.003505 0.000577 5Cl 2dx2y2 -0.043808 -0.010155 -0.018533 -0.018445 -0.010480 -0.000108 5Cl 2dxy 0.025942 0.017437 -0.010239 -0.011103 0.017555 0.000372 5Cl 1f0 -0.009918 -0.001707 -0.004311 0.004330 -0.001566 -0.000111 5Cl 1f+1 -0.025882 -0.006130 0.031116 -0.037807 -0.001739 -0.000011 5Cl 1f-1 0.009849 0.003501 -0.025587 0.014457 0.000889 0.000002 5Cl 1f+2 0.001198 0.002849 0.004833 -0.010759 0.007833 0.000062 5Cl 1f-2 -0.008203 -0.005047 -0.015319 0.012265 -0.013803 -0.000072 5Cl 1f+3 -0.008185 -0.000124 -0.014660 -0.014538 -0.000106 -0.000038 5Cl 1f-3 0.019841 -0.005738 -0.009889 0.009996 0.016797 -0.000004 192 193 194 195 196 197 4.94520 5.35496 5.39397 5.39507 6.03671 6.03796 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000126 -0.021354 0.000004 0.000012 0.000001 -0.000001 0Fe 2s 0.000280 -0.018846 0.000008 0.000008 0.000004 -0.000003 0Fe 3s 0.002245 -0.335524 0.000071 0.000186 0.000027 -0.000018 0Fe 4s 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-0.011631 0.000093 -0.011527 -0.000007 0Fe 1dxy 0.000036 0.000080 -0.000039 0.011697 -0.000057 -0.011450 0Fe 2dz2 -0.000288 0.498146 0.000170 0.000061 0.000115 -0.000218 0Fe 2dxz -0.000192 -0.017908 0.001017 0.009576 0.000333 -0.005889 0Fe 2dyz 0.000246 0.009832 -0.008441 -0.001136 -0.005286 0.000582 0Fe 2dx2y2 0.000050 0.000199 0.039213 -0.000302 0.028952 0.000038 0Fe 2dxy -0.000088 -0.000138 0.000125 -0.039379 0.000157 0.028743 0Fe 3dz2 -0.000867 0.042670 -0.000536 -0.000976 -0.000297 0.000449 0Fe 3dxz 0.000416 -0.001902 -0.001833 -0.026699 -0.000738 0.012585 0Fe 3dyz -0.000506 0.001180 0.024104 0.002169 0.011503 -0.000893 0Fe 3dx2y2 -0.000076 -0.000096 -0.094585 0.000790 -0.049525 -0.000126 0Fe 3dxy 0.000157 -0.000119 -0.000368 0.094784 -0.000305 -0.049134 0Fe 4pz 0.002502 -0.387642 -0.001332 -0.001783 -0.000532 0.001205 0Fe 4px -0.000557 0.008743 0.000473 -0.082185 0.000045 0.050304 0Fe 4py 0.000637 -0.004390 0.081115 -0.000085 0.050641 -0.000422 0Fe 4dz2 -0.002399 0.098818 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-0.002808 0.000176 -0.000171 1N 5s 0.005222 0.424348 -0.000423 -0.000478 0.000218 0.000065 1N 1pz -0.000055 0.463235 -0.000018 -0.000274 0.000030 -0.000012 1N 1px 0.000083 -0.010075 -0.000013 0.000766 0.000043 -0.000031 1N 1py -0.000101 0.005432 -0.000734 0.000013 -0.000026 -0.000064 1N 2pz -0.003763 -3.791682 0.000297 0.002771 -0.000192 0.000113 1N 2px -0.000460 0.084759 -0.000117 -0.005010 -0.000002 0.001694 1N 2py 0.000613 -0.044773 0.004834 -0.000033 0.001744 0.000178 1N 3pz -0.000789 -0.681751 -0.000218 0.000358 0.000193 0.000021 1N 3px 0.000217 0.014365 -0.000050 0.017071 0.000260 -0.010923 1N 3py -0.000277 -0.008061 -0.016533 0.000096 -0.011040 -0.000178 1N 1dz2 -0.000712 0.054460 -0.000105 -0.000181 -0.000173 0.000213 1N 1dxz -0.000731 -0.002295 -0.000884 -0.004875 -0.001193 0.005607 1N 1dyz 0.000915 0.001020 0.004131 0.000481 0.004240 -0.001587 1N 1dx2y2 0.000053 -0.000143 -0.032057 0.000174 -0.058850 0.000059 1N 1dxy -0.000215 -0.000043 -0.000038 0.033190 -0.000246 -0.057966 1N 2dz2 0.003390 1.197109 -0.000106 -0.000971 0.000325 -0.000297 1N 2dxz 0.001286 -0.048023 -0.002821 0.003126 0.004020 -0.006938 1N 2dyz -0.001650 0.024899 -0.006429 0.003366 -0.002764 0.004173 1N 2dx2y2 -0.000008 0.000540 -0.142113 0.000132 0.179806 -0.000388 1N 2dxy 0.000188 -0.000421 0.000367 0.141484 0.000564 0.178714 1N 1f0 -0.000299 -1.072658 0.000423 0.001237 -0.000109 0.000071 1N 1f+1 -0.000883 0.058648 0.018451 0.008529 -0.006719 0.001055 1N 1f-1 0.001001 -0.031100 0.011016 -0.018836 -0.005608 -0.005837 1N 1f+2 -0.001180 -0.000678 0.524653 -0.000923 -0.175184 0.000549 1N 1f-2 -0.004901 0.000762 -0.001011 -0.526286 -0.000405 -0.174405 1N 1f+3 0.105506 0.000174 0.014527 -0.007692 -0.004879 -0.002526 1N 1f-3 0.119694 0.000841 -0.007671 -0.014513 0.002545 -0.004830 2O 1s -0.000023 0.020541 -0.000001 -0.000010 0.000001 -0.000002 2O 2s -0.000071 0.054025 -0.000002 -0.000025 0.000003 -0.000004 2O 3s 0.001169 0.223038 -0.000061 -0.000321 -0.000005 0.000017 2O 4s -0.005150 -2.888577 0.000417 0.002609 -0.000165 0.000010 2O 5s -0.003045 -2.011004 -0.000176 0.000939 -0.000096 0.000274 2O 1pz 0.000335 -0.152293 0.000004 0.000070 -0.000014 0.000007 2O 1px -0.000282 0.003690 -0.000055 -0.000605 -0.000099 0.000304 2O 1py 0.000332 -0.001866 0.000596 0.000014 0.000291 0.000056 2O 2pz -0.003855 -2.470697 0.000309 0.002080 -0.000105 0.000036 2O 2px 0.001296 0.054640 0.000269 0.003455 0.000342 -0.001490 2O 2py -0.001498 -0.028941 -0.003474 0.000106 -0.001472 -0.000183 2O 3pz -0.000950 -0.799001 -0.000079 0.000321 -0.000093 0.000145 2O 3px -0.000123 0.018271 -0.000002 -0.006121 -0.000329 0.003861 2O 3py 0.000163 -0.009492 0.005953 0.000022 0.003831 0.000141 2O 1dz2 -0.000151 0.463532 0.000043 -0.000278 0.000294 -0.000267 2O 1dxz 0.000210 -0.018918 0.005791 0.001009 0.027011 -0.007594 2O 1dyz -0.000248 0.009641 0.004863 -0.005635 0.019913 0.024893 2O 1dx2y2 -0.000077 0.000153 0.247850 -0.000407 1.143619 -0.003221 2O 1dxy 0.000347 -0.000371 -0.000493 -0.245232 0.002970 1.144409 2O 2dz2 -0.001011 -1.204869 0.000152 0.001006 -0.000211 0.000212 2O 2dxz 0.000753 0.046830 0.000698 0.002149 -0.015566 0.005286 2O 2dyz -0.000879 -0.024596 -0.001568 -0.000491 -0.010757 -0.014680 2O 2dx2y2 0.000027 -0.000383 0.027261 -0.000093 -0.667298 0.001864 2O 2dxy -0.000154 0.000522 -0.000008 -0.028813 -0.001746 -0.667250 2O 1f0 -0.000272 0.061070 0.000705 0.000974 -0.000215 0.000386 2O 1f+1 -0.000112 -0.004441 0.034620 0.017849 -0.008443 0.007086 2O 1f-1 0.000560 0.001900 0.018358 -0.034633 -0.002026 -0.008823 2O 1f+2 0.007196 0.000125 0.971517 -0.001769 -0.243822 0.000577 2O 1f-2 0.029957 -0.000742 -0.001790 -0.971634 -0.000738 -0.241380 2O 1f+3 -0.657815 0.000032 0.026371 -0.014120 -0.006894 -0.003333 2O 1f-3 -0.745651 -0.000308 -0.013959 -0.026739 0.003607 -0.006381 3Cl 1s 0.000025 0.000062 0.000218 -0.000001 0.000107 -0.000001 3Cl 2s 0.000141 0.000761 0.000632 -0.000005 0.000139 -0.000003 3Cl 3s -0.000261 -0.000839 -0.002286 0.000007 -0.001126 0.000010 3Cl 4s 0.002096 0.010266 0.027556 -0.000058 0.016531 -0.000132 3Cl 5s -0.003871 -0.015408 -0.053889 0.000173 -0.050318 0.000413 3Cl 1pz -0.000102 0.001697 0.001856 -0.000038 0.002242 -0.000007 3Cl 1px 0.000116 -0.000040 -0.000025 -0.001813 -0.000033 0.000827 3Cl 1py 0.000069 -0.001052 0.003459 0.000001 0.002721 -0.000019 3Cl 2pz -0.000004 -0.000478 -0.000293 0.000009 -0.001035 0.000002 3Cl 2px -0.000012 0.000010 0.000005 0.000406 0.000015 -0.000516 3Cl 2py -0.000013 -0.000347 -0.000080 0.000002 -0.000901 0.000007 3Cl 3pz 0.000497 -0.006225 -0.008040 0.000147 -0.007640 0.000035 3Cl 3px -0.000469 0.000151 0.000107 0.007178 0.000118 -0.001971 3Cl 3py -0.000242 0.005932 -0.017549 -0.000014 -0.011402 0.000071 3Cl 4pz -0.001095 0.010240 0.014198 -0.000281 0.016027 -0.000106 3Cl 4px 0.000850 -0.000253 -0.000182 -0.014184 -0.000259 0.002579 3Cl 4py 0.000222 -0.009010 0.032198 0.000024 0.025145 -0.000153 3Cl 5pz 0.002186 0.010290 0.007266 0.000480 0.002566 0.000177 3Cl 5px -0.000725 -0.000088 -0.000160 0.028033 0.000038 0.005172 3Cl 5py 0.001662 0.024410 0.029691 -0.000068 0.011817 -0.000116 3Cl 1dz2 0.000004 0.005935 -0.002173 -0.000015 -0.000098 0.000075 3Cl 1dxz -0.000062 -0.000253 -0.000019 0.000023 -0.000013 0.002115 3Cl 1dyz 0.000573 0.003604 0.006485 0.000001 0.001224 0.000035 3Cl 1dx2y2 -0.000203 -0.001322 -0.005334 -0.000002 -0.001795 -0.000030 3Cl 1dxy -0.000087 -0.000058 -0.000113 0.000543 0.000011 0.002312 3Cl 2dz2 0.000126 -0.015411 0.010387 0.000047 0.002432 -0.000186 3Cl 2dxz 0.000083 0.000615 0.000080 0.000009 0.000086 -0.005080 3Cl 2dyz -0.001198 -0.012886 -0.022979 0.000010 -0.009495 -0.000058 3Cl 2dx2y2 0.000540 0.002334 0.024247 0.000022 0.011443 0.000030 3Cl 2dxy 0.000146 0.000229 0.000370 -0.000484 0.000076 -0.006331 3Cl 1f0 -0.000137 0.003566 -0.004136 -0.000019 -0.001283 0.000028 3Cl 1f+1 0.000014 -0.000070 -0.000013 -0.000207 -0.000017 0.000348 3Cl 1f-1 0.000000 0.008966 0.000691 -0.000175 0.000575 0.000076 3Cl 1f+2 -0.000147 0.003128 -0.006853 0.000116 -0.002621 -0.000042 3Cl 1f-2 0.000015 -0.000187 -0.000127 -0.005003 -0.000053 0.003196 3Cl 1f+3 -0.000019 0.000055 -0.000119 -0.005609 -0.000029 0.002743 3Cl 1f-3 0.000014 -0.005484 0.005865 -0.000077 0.002821 0.000058 4Cl 1s 0.000024 0.000061 -0.000110 0.000192 -0.000054 -0.000092 4Cl 2s 0.000135 0.000764 -0.000320 0.000558 -0.000070 -0.000117 4Cl 3s -0.000248 -0.000831 0.001150 -0.002009 0.000566 0.000964 4Cl 4s 0.001993 0.010126 -0.013854 0.024210 -0.008315 -0.014167 4Cl 5s -0.003593 -0.014937 0.027131 -0.047589 0.025267 0.043052 4Cl 1pz -0.000117 0.001690 -0.000959 0.001617 -0.001139 -0.001921 4Cl 1px -0.000113 0.000913 0.000731 -0.003101 0.000845 0.002253 4Cl 1py 0.000068 0.000562 0.002211 -0.000698 0.001275 0.000771 4Cl 2pz -0.000002 -0.000484 0.000154 -0.000257 0.000529 0.000888 4Cl 2px 0.000015 0.000311 0.000138 0.000168 -0.000177 -0.000811 4Cl 2py -0.000004 0.000169 -0.000321 -0.000145 -0.000599 -0.000146 4Cl 3pz 0.000555 -0.006160 0.004144 -0.006994 0.003863 0.006542 4Cl 3px 0.000431 -0.005204 -0.004568 0.015204 -0.004174 -0.009043 4Cl 3py -0.000296 -0.003127 -0.009717 0.004437 -0.004244 -0.003903 4Cl 4pz -0.001181 0.010131 -0.007344 0.012327 -0.008076 -0.013740 4Cl 4px -0.000590 0.007980 0.007926 -0.028176 0.009966 0.019486 4Cl 4py 0.000638 0.004798 0.018625 -0.007724 0.008027 0.009385 4Cl 5pz 0.002118 0.009972 -0.003183 0.006878 -0.001406 -0.002125 4Cl 5px -0.001057 -0.021274 0.025177 -0.015489 0.002829 0.010101 4Cl 5py -0.001404 -0.011928 -0.013901 -0.024989 0.006988 0.002812 4Cl 1dz2 -0.000017 0.005916 0.001089 -0.001842 -0.000024 0.000129 4Cl 1dxz -0.000431 -0.003218 0.002846 -0.004940 -0.000348 0.001448 4Cl 1dyz -0.000336 -0.001559 0.001547 -0.002823 0.001915 -0.000438 4Cl 1dx2y2 0.000046 0.000735 -0.001856 0.002198 0.001263 -0.001783 4Cl 1dxy 0.000217 0.001098 -0.002013 0.004106 -0.001828 -0.000727 4Cl 2dz2 0.000189 -0.015365 -0.005207 0.008948 -0.001061 -0.002203 4Cl 2dxz 0.000913 0.011328 -0.010042 0.017527 -0.002054 -0.008379 4Cl 2dyz 0.000654 0.005795 -0.005609 0.009951 -0.006213 -0.001705 4Cl 2dx2y2 -0.000200 -0.001377 0.006791 -0.010766 -0.001751 0.007798 4Cl 2dxy -0.000539 -0.001812 0.010107 -0.018240 0.007799 0.006794 4Cl 1f0 -0.000133 0.003589 0.002059 -0.003608 0.000624 0.001119 4Cl 1f+1 0.000045 -0.007794 0.000333 -0.000523 0.000172 0.000475 4Cl 1f-1 0.000014 -0.004380 0.000377 -0.000162 0.000439 0.000048 4Cl 1f+2 0.000063 -0.001431 0.001843 0.005261 0.001658 -0.002575 4Cl 1f-2 0.000116 -0.002807 -0.005179 0.003780 -0.002565 -0.001071 4Cl 1f+3 0.000027 -0.000111 0.004720 0.002963 0.002332 -0.001448 4Cl 1f-3 0.000033 -0.005484 -0.003068 0.005052 -0.001509 -0.002383 5Cl 1s 0.000022 0.000063 -0.000108 -0.000192 -0.000053 0.000092 5Cl 2s 0.000127 0.000774 -0.000314 -0.000559 -0.000074 0.000122 5Cl 3s -0.000227 -0.000852 0.001135 0.002009 0.000563 -0.000974 5Cl 4s 0.001811 0.010326 -0.013686 -0.024218 -0.008241 0.014298 5Cl 5s -0.003150 -0.015427 0.026782 0.047583 0.025040 -0.043453 5Cl 1pz -0.000134 0.001675 -0.000983 -0.001742 -0.001167 0.002034 5Cl 1px -0.000011 -0.000965 -0.000664 -0.003018 -0.000774 0.002171 5Cl 1py -0.000129 0.000553 0.002200 0.000712 0.001271 -0.000795 5Cl 2pz -0.000002 -0.000506 0.000146 0.000263 0.000535 -0.000932 5Cl 2px -0.000002 -0.000296 -0.000148 0.000154 0.000148 -0.000772 5Cl 2py 0.000015 0.000174 -0.000318 0.000143 -0.000601 0.000157 5Cl 3pz 0.000629 -0.006015 0.004309 0.007617 0.004003 -0.006980 5Cl 3px 0.000071 0.005392 0.004275 0.014852 0.003910 -0.008770 5Cl 3py 0.000509 -0.003106 -0.009680 -0.004505 -0.004217 0.003989 5Cl 4pz -0.001289 0.009893 -0.007632 -0.013488 -0.008416 0.014681 5Cl 4px -0.000307 -0.008280 -0.007400 -0.027559 -0.009414 0.018921 5Cl 4py -0.000820 0.004747 0.018564 0.007862 0.007963 -0.009565 5Cl 5pz 0.002054 0.011152 -0.004156 -0.007513 -0.001515 0.002508 5Cl 5px 0.001606 0.020875 -0.024960 -0.015202 -0.002689 0.010115 5Cl 5py -0.000056 -0.011963 -0.013928 0.024940 0.007024 -0.002851 5Cl 1dz2 -0.000015 0.006195 0.000865 0.001472 0.000000 -0.000014 5Cl 1dxz 0.000450 0.002858 -0.002965 -0.005132 0.000407 0.001519 5Cl 1dyz -0.000185 -0.001667 0.001621 0.003018 0.002008 0.000371 5Cl 1dx2y2 0.000164 0.000606 -0.001710 -0.001962 0.001283 0.001711 5Cl 1dxy -0.000129 -0.001027 0.001924 0.003991 0.001728 -0.000761 5Cl 2dz2 0.000205 -0.016311 -0.004400 -0.007632 -0.000871 0.001562 5Cl 2dxz -0.000888 -0.010366 0.010571 0.018531 0.001987 -0.008842 5Cl 2dyz 0.000407 0.006034 -0.006006 -0.010793 -0.006562 0.002113 5Cl 2dx2y2 -0.000374 -0.000929 0.006242 0.009900 -0.001981 -0.007385 5Cl 2dxy 0.000394 0.001551 -0.009784 -0.017865 -0.007440 0.006809 5Cl 1f0 -0.000123 0.004361 0.002004 0.003511 0.000605 -0.001057 5Cl 1f+1 -0.000100 0.007308 -0.000421 -0.001250 -0.000138 0.000788 5Cl 1f-1 0.000048 -0.004238 0.000739 0.000434 0.000630 -0.000143 5Cl 1f+2 0.000034 -0.001917 0.002161 -0.005303 0.001829 0.002575 5Cl 1f-2 -0.000094 0.003353 0.005265 0.004060 0.002592 -0.001241 5Cl 1f+3 -0.000001 -0.000038 -0.004644 0.002629 -0.002264 -0.001254 5Cl 1f-3 0.000051 -0.005332 -0.002719 -0.004872 -0.001311 0.002338 198 199 200 201 202 203 6.25754 6.25756 6.75334 6.75336 7.00691 7.03307 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000105 0.000044 -0.000020 0.000027 0.004717 0.005677 0Fe 2s -0.000218 0.000092 -0.000041 0.000056 0.006891 -0.004876 0Fe 3s -0.001858 0.000780 -0.000347 0.000478 0.078668 0.075799 0Fe 4s 0.002872 -0.001195 0.000524 -0.000741 -0.113838 0.100277 0Fe 5s -0.003375 0.001500 -0.000692 0.000939 0.718266 -1.981400 0Fe 6s -0.000029 -0.000157 -0.000063 0.000160 -0.055067 -0.058851 0Fe 1pz 0.000046 -0.000137 0.000037 0.000002 0.009922 0.032173 0Fe 1px 0.011813 -0.003367 0.001786 -0.002739 -0.000191 -0.000703 0Fe 1py 0.003373 0.011814 -0.002735 -0.001791 0.000111 0.000391 0Fe 2pz -0.000102 0.000564 -0.000096 -0.000063 -0.046040 -0.156143 0Fe 2px -0.052251 0.014894 -0.006856 0.010521 0.000887 0.003412 0Fe 2py -0.014917 -0.052253 0.010506 0.006883 -0.000513 -0.001895 0Fe 3pz -0.000385 -0.000893 -0.000163 0.000377 0.078042 0.226534 0Fe 3px 0.103539 -0.029542 0.007862 -0.012133 -0.001450 -0.005111 0Fe 3py 0.029532 0.103550 -0.012107 -0.007958 0.000833 0.002865 0Fe 1dz2 0.000710 -0.001066 0.001288 -0.000565 0.060143 0.079552 0Fe 1dxz 0.044026 -0.012410 0.021329 -0.032772 -0.002097 -0.002924 0Fe 1dyz 0.012721 0.044093 -0.032761 -0.021513 0.001213 0.001556 0Fe 1dx2y2 0.000537 0.005408 -0.002897 -0.000976 0.000003 0.000056 0Fe 1dxy 0.005896 -0.002775 0.002781 -0.002792 -0.000011 -0.000046 0Fe 2dz2 -0.000511 0.001465 -0.002121 0.000831 -0.127266 -0.151437 0Fe 2dxz -0.071902 0.020056 -0.037300 0.057435 0.004427 0.005607 0Fe 2dyz -0.020996 -0.072102 0.057407 0.037778 -0.002568 -0.002926 0Fe 2dx2y2 -0.003321 -0.017428 0.008080 0.003720 0.000009 -0.000142 0Fe 2dxy -0.018217 0.007118 -0.006841 0.007910 0.000010 0.000105 0Fe 3dz2 -0.002289 0.001718 0.003970 -0.001965 0.105840 -0.425936 0Fe 3dxz -0.043544 0.013499 0.062606 -0.096390 -0.003649 0.015827 0Fe 3dyz -0.011241 -0.043032 -0.096364 -0.063428 0.002156 -0.008890 0Fe 3dx2y2 0.013507 0.043996 -0.013790 -0.006361 -0.000073 0.000100 0Fe 3dxy 0.043452 -0.012079 0.011624 -0.013457 0.000047 0.000067 0Fe 4pz -0.000399 0.002555 -0.002538 0.000907 -0.475876 1.698518 0Fe 4px -0.212630 0.060883 -0.089098 0.136791 0.009453 -0.035307 0Fe 4py -0.060516 -0.212765 0.136775 0.089635 -0.005260 0.019003 0Fe 4dz2 0.004287 -0.004655 0.001557 -0.000727 0.074405 -0.289725 0Fe 4dxz 0.154653 -0.043150 0.023903 -0.037920 -0.002802 0.010510 0Fe 4dyz 0.045226 0.155147 -0.037804 -0.025582 0.001493 -0.005779 0Fe 4dx2y2 0.006847 0.034841 -0.025899 -0.016190 -0.000034 0.000182 0Fe 4dxy 0.036553 -0.013982 0.018041 -0.025886 -0.000007 0.000020 0Fe 1f0 0.003258 -0.003578 0.001382 -0.000578 0.068883 0.206129 0Fe 1f+1 0.089815 -0.025377 0.016627 -0.025463 -0.003484 -0.010702 0Fe 1f-1 0.025897 0.089927 -0.025447 -0.016646 0.001978 0.005918 0Fe 1f+2 -0.001836 0.004689 0.000036 0.001207 0.000052 0.000206 0Fe 1f-2 0.006301 -0.005039 0.001056 0.000189 -0.000090 -0.000328 0Fe 1f+3 0.000089 0.000074 0.000013 0.000017 0.000011 0.000036 0Fe 1f-3 0.000148 -0.000164 0.000027 0.000002 0.001086 0.004248 1N 1s -0.000024 0.000011 0.000022 -0.000032 -0.023571 0.068706 1N 2s -0.000090 0.000039 -0.000008 -0.000018 -0.091010 0.124027 1N 3s 0.003244 -0.001316 0.001889 -0.002130 0.510969 0.510221 1N 4s -0.011299 0.004522 -0.007525 0.009551 1.695018 -6.626566 1N 5s 0.003864 -0.001193 0.001894 -0.002177 0.576826 1.916074 1N 1pz 0.001477 -0.001231 0.001530 -0.000994 -0.579236 0.230582 1N 1px 0.055539 -0.015833 0.039253 -0.060064 0.012889 -0.005404 1N 1py 0.015862 0.055534 -0.060060 -0.039282 -0.006807 0.002721 1N 2pz 0.003779 0.000286 -0.018417 0.006319 -0.969477 6.013005 1N 2px -0.149412 0.042624 -0.594902 0.910234 0.022698 -0.133230 1N 2py -0.042525 -0.149278 0.910131 0.595102 -0.011761 0.070869 1N 3pz 0.009297 -0.007725 0.005153 -0.002977 -1.127323 1.395483 1N 3px 0.355032 -0.101207 0.122372 -0.187497 0.024688 -0.029531 1N 3py 0.101457 0.355129 -0.187472 -0.122732 -0.013265 0.016383 1N 1dz2 0.006436 -0.006228 0.013715 -0.007157 0.303287 -1.132912 1N 1dxz 0.197409 -0.056059 0.202975 -0.310904 -0.012149 0.043290 1N 1dyz 0.056615 0.197528 -0.310855 -0.203496 0.006343 -0.023165 1N 1dx2y2 -0.002842 0.006676 -0.004979 0.006841 0.000106 -0.000273 1N 1dxy 0.008785 -0.007382 0.012040 -0.003136 -0.000137 0.000483 1N 2dz2 -0.006346 0.003342 0.034900 -0.017344 0.116671 -1.860574 1N 2dxz -0.043288 0.012016 0.541620 -0.828883 -0.005148 0.072449 1N 2dyz -0.012829 -0.043501 -0.828881 -0.542095 0.002576 -0.038053 1N 2dx2y2 -0.002657 -0.012307 0.004447 0.029320 0.000058 -0.000695 1N 2dxy -0.012733 0.004911 0.020505 0.009076 -0.000083 0.000894 1N 1f0 -0.020063 0.019438 -0.047445 0.025778 0.358641 1.016424 1N 1f+1 -0.437070 0.124227 -0.487525 0.747102 -0.018867 -0.054418 1N 1f-1 -0.125296 -0.437423 0.747094 0.489311 0.010157 0.029256 1N 1f+2 0.016901 0.000196 0.004703 -0.034774 0.000230 0.000629 1N 1f-2 -0.007369 0.018686 -0.036495 -0.002037 -0.000366 -0.001006 1N 1f+3 0.000164 0.000099 -0.000112 -0.000596 -0.000048 0.000031 1N 1f-3 -0.000270 0.000266 -0.000430 0.000320 0.000243 -0.000105 2O 1s 0.000042 -0.000018 0.000008 -0.000019 -0.022965 0.014415 2O 2s 0.000155 -0.000064 0.000056 -0.000094 -0.073594 0.080435 2O 3s -0.002758 0.001075 -0.001828 0.002481 0.771991 -2.033923 2O 4s 0.010785 -0.004117 0.008310 -0.010406 -0.915645 7.328028 2O 5s 0.001396 -0.000912 -0.000521 0.000326 -2.512069 1.521928 2O 1pz -0.001313 0.000938 -0.005027 0.003039 0.506763 -0.432222 2O 1px -0.037315 0.010639 -0.120169 0.183875 -0.011198 0.009857 2O 1py -0.010666 -0.037329 0.183876 0.120264 0.005925 -0.005119 2O 2pz 0.011759 -0.007166 0.029911 -0.020497 -1.518735 5.509870 2O 2px 0.239500 -0.068289 0.606851 -0.928597 0.033205 -0.124548 2O 2py 0.068521 0.239680 -0.928685 -0.607498 -0.017671 0.065191 2O 3pz -0.004692 0.004467 0.000402 -0.000197 -0.988526 0.455285 2O 3px -0.254069 0.072455 0.017444 -0.026578 0.022307 -0.010843 2O 3py -0.072544 -0.254079 -0.026605 -0.017342 -0.011670 0.005442 2O 1dz2 0.035182 -0.033251 -0.018414 0.009790 1.089083 0.422011 2O 1dxz 1.046830 -0.298434 -0.278135 0.425779 -0.042084 -0.016121 2O 1dyz 0.299085 1.047153 0.425795 0.278592 0.022127 0.008582 2O 1dx2y2 -0.030468 -0.012532 0.002247 -0.012391 0.000345 0.000091 2O 1dxy -0.001062 -0.024307 -0.013546 -0.000244 -0.000513 -0.000192 2O 2dz2 -0.011767 0.012308 0.054278 -0.031312 -1.533125 2.041187 2O 2dxz -0.413801 0.118024 0.756632 -1.158386 0.058609 -0.080723 2O 2dyz -0.118101 -0.413818 -1.158476 -0.758139 -0.031017 0.041946 2O 2dx2y2 0.012874 0.007006 -0.004460 0.034355 -0.000472 0.000701 2O 2dxy 0.002434 0.008849 0.035737 0.002216 0.000695 -0.000962 2O 1f0 0.014995 -0.014077 0.063685 -0.035876 -0.637711 1.044927 2O 1f+1 0.310627 -0.088332 0.635793 -0.974252 0.034143 -0.058804 2O 1f-1 0.089007 0.310872 -0.974319 -0.638170 -0.018174 0.030394 2O 1f+2 -0.012315 -0.001724 -0.005055 0.046126 -0.000437 0.000782 2O 1f-2 0.003535 -0.013194 0.046975 0.003792 0.000621 -0.001110 2O 1f+3 0.000249 -0.000216 0.000248 0.000673 0.000037 0.000047 2O 1f-3 0.000029 -0.000579 0.000664 -0.000306 0.000002 0.000034 3Cl 1s -0.000036 -0.000128 0.000066 0.000044 0.000011 0.000041 3Cl 2s 0.000090 0.000289 -0.000064 -0.000041 0.000052 -0.000684 3Cl 3s 0.000330 0.001176 -0.000604 -0.000401 -0.000108 -0.000064 3Cl 4s -0.005810 -0.020722 0.007426 0.004919 -0.001473 0.005638 3Cl 5s 0.016615 0.059174 -0.033951 -0.022421 0.011762 -0.041254 3Cl 1pz -0.000409 -0.001578 0.003533 0.002321 0.000246 -0.011070 3Cl 1px 0.002321 -0.000638 0.000349 -0.000683 -0.000003 0.000238 3Cl 1py -0.001604 -0.005569 0.002090 0.001384 0.000493 0.004782 3Cl 2pz 0.000169 0.000678 -0.002845 -0.001868 -0.000451 0.011230 3Cl 2px -0.001521 0.000425 -0.000320 0.000607 0.000007 -0.000240 3Cl 2py 0.000825 0.002845 -0.001770 -0.001172 -0.000734 -0.003719 3Cl 3pz 0.001628 0.006128 -0.007463 -0.004906 0.000967 0.013965 3Cl 3px -0.006063 0.001631 -0.000603 0.001244 -0.000016 -0.000314 3Cl 3py 0.005461 0.019100 -0.004026 -0.002670 0.001239 -0.012693 3Cl 4pz -0.003264 -0.012544 0.015630 0.010242 -0.003303 -0.036856 3Cl 4px 0.014999 -0.004089 0.002197 -0.004036 0.000051 0.000831 3Cl 4py -0.012476 -0.043731 0.011678 0.007731 -0.005937 0.034378 3Cl 5pz -0.016027 -0.053293 0.018034 0.012154 0.012843 0.003359 3Cl 5px -0.028620 0.009288 -0.006677 0.009550 -0.000209 -0.000020 3Cl 5py -0.003459 -0.012952 0.001403 0.000871 0.005977 0.014082 3Cl 1dz2 0.000620 0.001627 0.001876 0.001126 0.003246 -0.015168 3Cl 1dxz 0.004493 -0.001270 0.001437 -0.002177 -0.000175 0.000455 3Cl 1dyz -0.002219 -0.007410 0.006008 0.004014 0.004604 -0.009183 3Cl 1dx2y2 0.001269 0.004807 0.002169 0.001501 -0.003096 -0.003700 3Cl 1dxy -0.002210 0.000773 -0.001186 0.001545 -0.000068 0.000201 3Cl 2dz2 -0.001866 -0.005398 -0.009033 -0.005709 -0.008207 0.046758 3Cl 2dxz -0.010536 0.002806 -0.003043 0.004932 0.000369 -0.001205 3Cl 2dyz 0.008545 0.029194 -0.019107 -0.012736 -0.009696 0.022348 3Cl 2dx2y2 -0.006230 -0.022855 -0.005492 -0.003778 0.004219 0.021380 3Cl 2dxy 0.004637 -0.001869 0.003105 -0.003891 0.000150 -0.000542 3Cl 1f0 0.001033 0.003794 -0.003098 -0.002135 -0.000130 -0.003847 3Cl 1f+1 -0.000992 0.000153 0.000883 -0.001220 -0.000012 0.000023 3Cl 1f-1 0.001495 0.004929 0.007789 0.005010 0.000742 -0.014642 3Cl 1f+2 0.000523 0.001837 -0.003710 -0.002497 -0.000537 -0.004461 3Cl 1f-2 0.001893 -0.000566 0.001454 -0.002517 -0.000075 0.000434 3Cl 1f+3 0.001330 -0.000355 -0.001835 0.002549 -0.000001 -0.000108 3Cl 1f-3 -0.001526 -0.005407 -0.003460 -0.002375 0.002024 0.003019 4Cl 1s 0.000129 0.000032 0.000004 -0.000079 0.000011 0.000042 4Cl 2s -0.000286 -0.000076 -0.000005 0.000073 0.000050 -0.000696 4Cl 3s -0.001190 -0.000289 -0.000039 0.000723 -0.000104 -0.000071 4Cl 4s 0.020948 0.005101 0.000475 -0.008887 -0.001521 0.005749 4Cl 5s -0.059683 -0.014561 -0.002219 0.040560 0.011872 -0.041885 4Cl 1pz 0.001591 0.000349 0.000241 -0.004245 0.000248 -0.011066 4Cl 1px -0.004591 -0.002377 0.000256 0.002232 -0.000414 -0.004090 4Cl 1py -0.003275 0.001341 -0.000722 0.001135 -0.000235 -0.002597 4Cl 2pz -0.000685 -0.000142 -0.000195 0.003428 -0.000453 0.011239 4Cl 2px 0.002302 0.001387 -0.000235 -0.001892 0.000627 0.003159 4Cl 2py 0.001749 -0.000978 0.000646 -0.000964 0.000353 0.002064 4Cl 3pz -0.006169 -0.001399 -0.000506 0.008916 0.000962 0.013887 4Cl 3px 0.015997 0.007171 -0.000448 -0.004296 -0.001113 0.010983 4Cl 3py 0.010806 -0.002939 0.001296 -0.002169 -0.000615 0.006632 4Cl 4pz 0.012604 0.002793 0.001087 -0.018642 -0.003277 -0.036668 4Cl 4px -0.036474 -0.016967 0.001594 0.012416 0.005252 -0.029764 4Cl 4py -0.025008 0.007712 -0.004294 0.006393 0.002939 -0.017945 4Cl 5pz 0.053860 0.014104 0.000964 -0.021784 0.012712 0.003573 4Cl 5px -0.015474 0.011711 -0.005855 0.001252 -0.005298 -0.012289 4Cl 5py 0.000641 -0.026644 0.009996 0.001042 -0.002768 -0.007064 4Cl 1dz2 -0.001629 -0.000566 0.000214 -0.002229 0.003235 -0.015215 4Cl 1dxz -0.005941 -0.003943 0.000999 0.006356 -0.004067 0.008155 4Cl 1dyz -0.004689 0.002978 -0.002448 0.003466 -0.002131 0.004146 4Cl 1dx2y2 0.003041 -0.001373 0.001630 0.001304 0.001624 0.001715 4Cl 1dxy 0.003830 0.002074 -0.001057 0.002299 0.002627 0.003293 4Cl 2dz2 0.005422 0.001694 -0.000798 0.010759 -0.008194 0.046833 4Cl 2dxz 0.024367 0.011775 -0.001895 -0.020164 0.008552 -0.019796 4Cl 2dyz 0.016770 -0.005515 0.005598 -0.010960 0.004480 -0.009955 4Cl 2dx2y2 -0.013106 0.001317 -0.004157 -0.003223 -0.002253 -0.010412 4Cl 2dxy -0.019034 -0.007057 0.002721 -0.005863 -0.003530 -0.018755 4Cl 1f0 -0.003821 -0.000897 -0.000130 0.003724 -0.000126 -0.003917 4Cl 1f+1 0.004246 0.001631 0.000221 0.008053 -0.000654 0.012688 4Cl 1f-1 0.002570 -0.000206 -0.001619 0.004584 -0.000361 0.007228 4Cl 1f+2 0.000507 0.001880 -0.002387 -0.002545 0.000336 0.001904 4Cl 1f-2 0.001865 -0.000574 0.001636 -0.003669 0.000421 0.004102 4Cl 1f+3 -0.000266 0.001348 0.003143 0.000091 0.000021 0.000146 4Cl 1f-3 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0.003310 0.019368 5Cl 1f0 0.003052 -0.003174 0.002553 -0.001287 -0.000044 -0.005219 5Cl 1f+1 0.002458 -0.003175 -0.007975 0.003065 0.000657 -0.012036 5Cl 1f-1 -0.002152 0.001152 0.003754 -0.003510 -0.000381 0.006976 5Cl 1f+2 0.000470 0.002181 -0.002670 -0.001232 0.000282 0.002716 5Cl 1f-2 0.002280 -0.000844 0.002277 -0.002621 -0.000490 -0.004759 5Cl 1f+3 -0.000987 -0.000877 -0.001452 -0.002946 0.000016 0.000012 5Cl 1f-3 -0.003869 0.004016 0.003931 -0.001941 0.002009 0.002767 204 205 206 207 208 209 10.54035 10.54076 10.55258 10.56222 10.56269 10.56352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000001 0.000002 -0.000005 -0.000391 -0.000144 0.001193 0Fe 2s 0.000001 0.000017 -0.000011 -0.001377 -0.000503 0.004165 0Fe 3s 0.000012 0.000060 -0.000085 -0.007761 -0.002847 0.023608 0Fe 4s -0.000059 -0.000213 0.000241 0.022462 0.008274 -0.068397 0Fe 5s 0.001707 0.000982 -0.003851 -0.228749 -0.085906 0.710162 0Fe 6s 0.000287 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0.000063 0.046228 -0.002338 0.013910 1N 2dx2y2 0.009108 -0.001044 0.000001 -0.007410 0.001481 -0.002223 1N 2dxy -0.000178 -0.008529 0.000354 -0.000898 0.006643 0.000518 1N 1f0 -0.000197 -0.000176 0.000090 0.004810 0.001887 -0.014514 1N 1f+1 -0.000296 -0.003790 0.000168 -0.000351 0.003656 0.001220 1N 1f-1 0.003760 -0.000167 -0.000005 -0.003574 0.000397 -0.001607 1N 1f+2 -0.002393 0.000301 0.000043 -0.003727 0.000105 -0.001217 1N 1f-2 0.000032 0.002325 0.000074 0.000196 0.003996 0.000617 1N 1f+3 -0.000069 0.000008 -0.001757 -0.000083 0.000088 -0.000042 1N 1f-3 0.000027 0.000056 0.000023 0.000728 0.000352 -0.002057 2O 1s -0.000004 0.000004 0.000003 0.000200 0.000070 -0.000605 2O 2s -0.000010 0.000007 0.000009 0.000585 0.000207 -0.001784 2O 3s 0.000231 -0.000130 -0.000200 -0.012929 -0.004558 0.039596 2O 4s -0.000730 0.000539 0.000442 0.031671 0.010605 -0.096350 2O 5s -0.000062 -0.001337 0.000938 0.055982 0.021444 -0.177353 2O 1pz 0.000004 -0.000063 -0.000071 -0.004514 -0.001570 0.014246 2O 1px -0.000195 -0.003549 0.000185 0.000172 0.005520 0.000376 2O 1py 0.003582 -0.000233 -0.000011 -0.005300 0.000274 -0.001520 2O 2pz -0.000246 0.000495 0.000439 0.030065 0.010096 -0.094028 2O 2px 0.001024 0.018312 -0.000946 -0.001018 -0.027693 -0.001418 2O 2py -0.018507 0.001202 0.000057 0.026661 -0.001341 0.007351 2O 3pz -0.000266 -0.000956 -0.000038 -0.002469 -0.000789 0.006868 2O 3px -0.001859 -0.029933 0.000723 -0.000066 0.001600 0.000263 2O 3py 0.030105 -0.001995 -0.000086 -0.001464 -0.000006 -0.000563 2O 1dz2 0.000016 0.000060 0.000032 0.001811 0.000783 -0.005328 2O 1dxz 0.000083 0.001449 0.000032 -0.000051 0.003716 0.000644 2O 1dyz -0.001469 0.000127 0.000006 -0.003604 0.000278 -0.001251 2O 1dx2y2 -0.000899 0.000031 -0.000001 -0.001987 0.000035 -0.000634 2O 1dxy 0.000104 0.000951 0.000024 0.000135 0.002146 0.000301 2O 2dz2 -0.000037 0.000248 0.000128 0.009125 0.002641 -0.029583 2O 2dxz 0.000294 0.005658 -0.000487 -0.000551 -0.018880 -0.001191 2O 2dyz -0.005749 0.000344 0.000016 0.018255 -0.001042 0.005160 2O 2dx2y2 0.000497 -0.000165 0.000013 0.002937 0.000252 0.000963 2O 2dxy 0.000095 -0.000414 -0.000064 -0.000494 -0.003463 -0.000559 2O 1f0 0.000114 0.000299 0.000072 0.004738 0.001522 -0.015244 2O 1f+1 0.000269 0.005507 -0.000233 -0.000318 -0.005445 0.000151 2O 1f-1 -0.005609 0.000420 0.000016 0.005263 -0.000241 0.001223 2O 1f+2 -0.001428 -0.000101 0.000009 0.000087 0.000194 0.000044 2O 1f-2 0.000313 0.001604 -0.000042 -0.000192 -0.000279 -0.000083 2O 1f+3 -0.000038 0.000024 0.000082 0.000001 -0.000001 0.000001 2O 1f-3 0.000028 0.000044 -0.000002 -0.000018 -0.000013 0.000045 3Cl 1s -0.001260 0.000082 0.000001 -0.000229 -0.000059 0.000555 3Cl 2s 0.010013 -0.000653 -0.000004 0.001839 0.000481 -0.004474 3Cl 3s 0.003065 -0.000200 -0.000004 0.000538 0.000134 -0.001270 3Cl 4s 0.035459 -0.002318 0.000021 0.007657 0.002075 -0.018807 3Cl 5s -0.079187 0.005187 -0.000137 -0.017144 -0.005824 0.050652 3Cl 1pz -0.381311 0.006040 0.018938 0.965644 0.021034 -0.361979 3Cl 1px -0.046593 -0.845775 0.685047 -0.030682 -0.422238 -0.042090 3Cl 1py 0.177802 -0.010166 -0.004222 -0.340203 -0.008443 0.114021 3Cl 2pz 0.722123 -0.011432 -0.035918 -1.833020 -0.039930 0.687205 3Cl 2px 0.088255 1.602069 -1.299302 0.058239 0.801448 0.079894 3Cl 2py -0.337407 0.019296 0.008009 0.645718 0.016009 -0.216280 3Cl 3pz -0.624766 0.009857 0.031249 1.598468 0.034838 -0.599512 3Cl 3px -0.076446 -1.387760 1.130662 -0.050776 -0.698392 -0.069615 3Cl 3py 0.295740 -0.016931 -0.006974 -0.562761 -0.013871 0.187730 3Cl 4pz 0.334183 -0.005181 -0.017085 -0.877048 -0.019170 0.329189 3Cl 4px 0.041121 0.746458 -0.619034 0.027815 0.380689 0.037875 3Cl 4py -0.169167 0.009729 0.003814 0.307591 0.007315 -0.099978 3Cl 5pz -0.093868 -0.000070 0.006167 0.345586 0.005567 -0.117055 3Cl 5px -0.016036 -0.277290 0.223219 -0.011143 -0.163205 -0.016942 3Cl 5py 0.075626 -0.004405 -0.001214 -0.110662 0.000480 0.011261 3Cl 1dz2 -0.002545 0.000053 -0.000028 0.003474 -0.000954 0.007074 3Cl 1dxz -0.000102 -0.002840 0.000023 -0.000114 -0.000732 -0.000388 3Cl 1dyz -0.002904 0.000097 0.000243 0.005282 -0.000076 0.000059 3Cl 1dx2y2 -0.000260 0.000042 0.000044 0.001205 0.000164 -0.001339 3Cl 1dxy -0.000196 -0.004102 0.010175 -0.000145 -0.000343 0.000036 3Cl 2dz2 0.001627 0.000146 0.000091 -0.006250 0.002583 -0.019849 3Cl 2dxz 0.000294 0.006277 0.000010 0.000215 0.000196 0.000800 3Cl 2dyz 0.007408 -0.000268 -0.000488 -0.010487 0.000399 -0.001963 3Cl 2dx2y2 -0.003132 0.000127 -0.000057 -0.000478 -0.000169 0.001532 3Cl 2dxy 0.000473 0.009443 -0.020246 0.000311 0.002082 0.000136 3Cl 1f0 0.002486 -0.000224 -0.000095 0.001927 0.000032 -0.001197 3Cl 1f+1 -0.000121 -0.001242 -0.001622 -0.000022 -0.001357 -0.000134 3Cl 1f-1 -0.001715 0.000185 -0.000023 -0.007384 -0.000255 0.003854 3Cl 1f+2 0.002990 -0.000235 -0.000024 0.003457 -0.000167 -0.000616 3Cl 1f-2 0.000294 0.002350 -0.000116 0.000222 0.002336 0.000122 3Cl 1f+3 0.000292 0.003178 0.003105 0.000236 0.008080 0.001043 3Cl 1f-3 -0.003597 0.000258 -0.000001 0.001785 -0.000180 0.001329 4Cl 1s 0.000558 -0.001136 0.000010 -0.000159 -0.000114 0.000570 4Cl 2s -0.004437 0.009032 -0.000085 0.001281 0.000903 -0.004585 4Cl 3s -0.001352 0.002767 -0.000021 0.000359 0.000273 -0.001308 4Cl 4s -0.015855 0.031869 -0.000438 0.005370 0.003765 -0.019330 4Cl 5s 0.035478 -0.070938 0.001296 -0.015923 -0.007043 0.050964 4Cl 1pz 0.153744 -0.344364 0.007826 -0.183604 0.787061 -0.642366 4Cl 1px -0.319289 -0.329868 -0.327280 -0.231447 0.152638 -0.245994 4Cl 1py 0.712790 0.256570 0.583265 0.262845 0.302480 -0.002101 4Cl 2pz -0.291150 0.652168 -0.014837 0.348516 -1.494074 1.219491 4Cl 2px 0.604562 0.625344 0.620762 0.439356 -0.289746 0.466836 4Cl 2py -1.350271 -0.485733 -1.106278 -0.498853 -0.574148 0.003915 4Cl 3pz 0.251874 -0.564273 0.012883 -0.303879 1.303010 -1.063786 4Cl 3px -0.522413 -0.544541 -0.540308 -0.383171 0.252715 -0.406367 4Cl 3py 1.170393 0.419276 0.962814 0.434478 0.500451 -0.003107 4Cl 4pz -0.134678 0.301823 -0.006937 0.166652 -0.715075 0.583962 4Cl 4px 0.277281 0.301131 0.296100 0.209930 -0.138822 0.220053 4Cl 4py -0.631872 -0.221230 -0.527454 -0.236080 -0.273382 0.000900 4Cl 5pz 0.036696 -0.084996 0.002381 -0.071396 0.283710 -0.218698 4Cl 5px -0.097582 -0.121997 -0.106762 -0.095519 0.047012 -0.063898 4Cl 5py 0.237289 0.076864 0.190872 0.098703 0.110929 0.017930 4Cl 1dz2 0.001110 -0.002350 0.000056 -0.004246 0.004174 0.005232 4Cl 1dxz -0.002345 0.001713 0.000128 0.001330 -0.004293 0.001205 4Cl 1dyz 0.001659 0.002298 0.000000 0.001334 -0.001853 0.001196 4Cl 1dx2y2 0.003311 0.001924 0.008765 -0.000012 -0.000422 0.000779 4Cl 1dxy -0.002153 -0.000928 -0.005176 -0.000270 -0.000675 0.001326 4Cl 2dz2 -0.000736 0.001567 -0.000081 0.010644 -0.008638 -0.015877 4Cl 2dxz 0.005521 -0.004562 -0.000334 -0.003906 0.008526 -0.001108 4Cl 2dyz -0.003384 -0.005633 0.000117 -0.002099 0.004378 -0.001427 4Cl 2dx2y2 -0.008320 -0.002575 -0.017420 -0.000860 -0.000545 -0.001042 4Cl 2dxy 0.003458 0.004968 0.010224 0.001258 0.000302 -0.000948 4Cl 1f0 -0.001172 0.002238 0.000067 -0.000203 0.001372 -0.001639 4Cl 1f+1 -0.001229 0.001137 0.000953 -0.001417 0.004721 -0.005290 4Cl 1f-1 0.000438 0.001189 -0.001448 0.000510 0.003433 -0.002590 4Cl 1f+2 -0.001112 -0.002358 -0.000136 -0.001154 -0.002508 0.000445 4Cl 1f-2 0.002208 -0.001767 0.000031 0.001904 -0.001784 0.001678 4Cl 1f+3 -0.002781 -0.001423 0.002989 -0.006877 -0.003735 -0.002668 4Cl 1f-3 0.001712 -0.003225 0.000064 -0.001114 0.001881 0.000604 5Cl 1s 0.000700 0.001056 -0.000021 -0.000157 -0.000033 0.000577 5Cl 2s -0.005573 -0.008390 0.000177 0.001266 0.000277 -0.004641 5Cl 3s -0.001695 -0.002581 0.000040 0.000362 0.000070 -0.001317 5Cl 4s -0.019931 -0.029418 0.000900 0.005176 0.001067 -0.019775 5Cl 5s 0.044560 0.065321 -0.002383 -0.015398 -0.005470 0.051573 5Cl 1pz 0.202236 0.305226 -0.016767 -0.197432 -0.592522 -0.805179 5Cl 1px 0.267159 -0.385315 -0.333180 0.246884 0.100757 0.306504 5Cl 1py 0.666184 -0.344268 -0.584134 0.252298 -0.307878 -0.086515 5Cl 2pz -0.382970 -0.578016 0.031797 0.374761 1.124772 1.528577 5Cl 2px -0.505769 0.730350 0.631959 -0.468671 -0.191312 -0.581734 5Cl 2py -1.262020 0.651866 1.107922 -0.478831 0.584413 0.164165 5Cl 3pz 0.331234 0.499946 -0.027651 -0.326752 -0.980880 -1.333379 5Cl 3px 0.436534 -0.635339 -0.550061 0.408782 0.167137 0.506711 5Cl 3py 1.094103 -0.563269 -0.964223 0.417007 -0.509473 -0.142861 5Cl 4pz -0.176877 -0.266961 0.015044 0.179209 0.538194 0.731976 5Cl 4px -0.230161 0.349408 0.301393 -0.224077 -0.092755 -0.275445 5Cl 4py -0.591281 0.298941 0.528193 -0.226490 0.278465 0.077385 5Cl 5pz 0.048431 0.073800 -0.005120 -0.076158 -0.216581 -0.278911 5Cl 5px 0.079459 -0.137712 -0.108223 0.100914 0.034421 0.083975 5Cl 5py 0.222844 -0.106249 -0.191441 0.094710 -0.117374 -0.013105 5Cl 1dz2 0.001518 0.002239 -0.000167 -0.004515 -0.005418 0.003945 5Cl 1dxz 0.002496 0.001182 -0.000202 -0.001195 -0.003442 -0.002532 5Cl 1dyz 0.001418 -0.002539 -0.000219 0.001406 0.001427 0.001532 5Cl 1dx2y2 0.002868 -0.002347 -0.008815 0.000075 0.000365 0.000893 5Cl 1dxy 0.001902 -0.001101 -0.005127 0.000225 -0.000376 -0.001531 5Cl 2dz2 -0.001257 -0.001653 0.000378 0.011307 0.012408 -0.013138 5Cl 2dxz -0.006163 -0.003650 0.000340 0.003462 0.007056 0.004217 5Cl 2dyz -0.002762 0.006302 0.000355 -0.002349 -0.003810 -0.002440 5Cl 2dx2y2 -0.007526 0.003677 0.017522 -0.001007 0.000563 -0.000842 5Cl 2dxy -0.002592 0.005184 0.010187 -0.001249 0.000164 0.001027 5Cl 1f0 -0.001294 -0.001956 0.000029 -0.000083 -0.000580 -0.001288 5Cl 1f+1 0.001477 0.001324 0.000898 0.001473 0.003429 0.006523 5Cl 1f-1 0.000037 -0.001331 0.001523 0.000252 -0.002747 -0.003481 5Cl 1f+2 -0.000996 0.002485 -0.000112 -0.001531 0.002348 0.000500 5Cl 1f-2 -0.002518 -0.001576 -0.000073 -0.001878 -0.000932 -0.001810 5Cl 1f+3 0.002538 -0.001650 0.002974 0.006647 -0.004464 0.001679 5Cl 1f-3 0.001928 0.002937 -0.000112 -0.001367 -0.001972 -0.000022 210 211 212 213 214 215 10.61844 10.71188 10.71202 24.49224 24.49242 24.60214 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.001816 0.000010 -0.000003 -0.000003 -0.000007 0.003361 0Fe 2s -0.011141 0.000060 -0.000012 -0.000012 -0.000025 0.013781 0Fe 3s -0.044038 0.000238 -0.000061 -0.000068 -0.000140 0.070273 0Fe 4s 0.129725 -0.000641 0.000144 0.000156 0.000343 -0.189955 0Fe 5s -0.085373 -0.002082 -0.000941 0.000226 -0.000701 0.022446 0Fe 6s 0.040497 -0.000260 0.000184 -0.000459 -0.000492 0.353256 0Fe 1pz -0.006189 0.000138 0.000058 -0.000015 0.000062 -0.000277 0Fe 1px 0.000138 0.002390 0.004163 -0.001831 0.001711 0.000002 0Fe 1py -0.000109 -0.004165 0.002380 -0.001723 -0.001830 -0.000001 0Fe 2pz 0.026144 -0.000469 -0.000191 0.000087 -0.000362 0.002498 0Fe 2px -0.000574 -0.007550 -0.013132 0.010660 -0.009963 -0.000034 0Fe 2py 0.000438 0.013132 -0.007491 0.010032 0.010658 0.000018 0Fe 3pz -0.019041 -0.001160 -0.000553 -0.000536 0.002277 -0.033706 0Fe 3px 0.000340 -0.026520 -0.046517 -0.066294 0.062030 0.000638 0Fe 3py -0.000039 0.046646 -0.026851 -0.062366 -0.066332 -0.000413 0Fe 1dz2 -0.002919 0.000086 0.000064 0.000006 0.000043 -0.002750 0Fe 1dxz 0.000108 0.001426 0.002242 -0.000448 0.000416 0.000100 0Fe 1dyz -0.000074 -0.002255 0.001155 -0.000418 -0.000443 -0.000063 0Fe 1dx2y2 0.000011 0.005788 -0.003421 -0.000328 -0.000354 0.000018 0Fe 1dxy -0.000030 -0.003287 -0.005779 -0.000341 0.000331 -0.000005 0Fe 2dz2 -0.012846 -0.001079 -0.000794 -0.000181 0.000306 0.021810 0Fe 2dxz 0.000432 -0.018223 -0.029535 -0.006747 0.006875 -0.000805 0Fe 2dyz -0.000105 0.029592 -0.015666 -0.006004 -0.006976 0.000479 0Fe 2dx2y2 -0.000284 -0.048862 0.029174 0.014193 0.014632 -0.000018 0Fe 2dxy 0.000184 0.027528 0.048828 0.014714 -0.013663 0.000004 0Fe 3dz2 0.162663 0.004456 0.003714 0.001525 -0.004034 -0.175540 0Fe 3dxz -0.005759 0.086770 0.140867 0.075908 -0.076415 0.006501 0Fe 3dyz 0.002597 -0.141060 0.074797 0.067980 0.078008 -0.003674 0Fe 3dx2y2 0.001562 0.218947 -0.130952 -0.128581 -0.132248 -0.000343 0Fe 3dxy -0.000677 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0.000199 1N 1dxz -0.000143 0.009132 0.014840 0.010970 -0.010656 -0.000027 1N 1dyz -0.000027 -0.014936 0.007938 0.010087 0.011144 0.000030 1N 1dx2y2 0.000178 0.022756 -0.013596 -0.009416 -0.009467 -0.000012 1N 1dxy -0.000059 -0.012815 -0.022730 -0.009656 0.008731 0.000004 1N 2dz2 -0.050617 -0.001506 -0.000729 -0.000444 0.002169 0.013541 1N 2dxz 0.001792 -0.023885 -0.039470 -0.037265 0.035916 -0.000419 1N 2dyz -0.000658 0.039689 -0.021470 -0.034430 -0.037745 0.000153 1N 2dx2y2 -0.000407 -0.049850 0.030019 0.026405 0.026250 0.000048 1N 2dxy 0.000145 0.027878 0.049847 0.026895 -0.024035 -0.000017 1N 1f0 -0.002389 0.000834 0.000408 0.000098 -0.000375 0.000982 1N 1f+1 0.000115 0.006723 0.013119 0.005038 -0.004284 -0.000049 1N 1f-1 -0.000140 -0.013049 0.008275 0.004978 0.004837 0.000020 1N 1f+2 -0.000116 -0.016341 0.008873 0.005954 0.006619 0.000054 1N 1f-2 0.000046 0.010091 0.016326 0.006481 -0.006480 -0.000081 1N 1f+3 -0.000004 -0.000273 0.000468 0.000251 0.000080 0.000019 1N 1f-3 0.000184 0.000473 0.000297 0.000087 -0.000249 0.003088 2O 1s 0.000336 -0.000003 -0.000008 0.000006 -0.000002 -0.003774 2O 2s 0.000536 -0.000001 -0.000014 -0.000002 0.000000 0.001106 2O 3s -0.009378 -0.000068 0.000319 0.000020 0.000032 0.030743 2O 4s 0.044055 0.000117 -0.001349 -0.000241 -0.000096 -0.134921 2O 5s 0.035640 0.002135 0.002134 -0.001087 -0.000380 0.692595 2O 1pz -0.002155 0.000063 0.000086 0.000031 -0.000040 -0.005574 2O 1px 0.000054 0.003343 0.005892 0.001731 -0.001603 0.000110 2O 1py -0.000063 -0.005879 0.003405 0.001626 0.001711 -0.000069 2O 2pz 0.028403 -0.000277 -0.001012 -0.000484 0.000294 0.018396 2O 2px -0.000683 -0.019465 -0.034200 -0.012920 0.012035 -0.000336 2O 2py 0.000582 0.034190 -0.019752 -0.012154 -0.012851 0.000210 2O 3pz 0.012262 0.001984 0.001482 -0.000327 -0.000140 0.167587 2O 3px -0.000176 0.036256 0.063406 0.000381 -0.000276 -0.004015 2O 3py -0.000387 -0.063422 0.036418 0.000303 0.000251 0.001985 2O 1dz2 -0.000850 -0.000225 -0.000146 0.000016 -0.000024 -0.000359 2O 1dxz 0.000032 -0.003000 -0.004958 0.000589 -0.000525 0.000030 2O 1dyz 0.000020 0.004985 -0.002696 0.000572 0.000580 -0.000005 2O 1dx2y2 -0.000028 -0.004428 0.002715 0.000433 0.000487 -0.000005 2O 1dxy 0.000013 0.002431 0.004435 0.000474 -0.000480 0.000002 2O 2dz2 0.005559 -0.000124 -0.000407 -0.000290 0.000438 0.004075 2O 2dxz -0.000235 -0.004770 -0.008916 -0.008725 0.008061 -0.000180 2O 2dyz 0.000181 0.008884 -0.005451 -0.008274 -0.008679 0.000066 2O 2dx2y2 0.000055 0.008194 -0.004478 -0.001544 -0.002033 0.000009 2O 2dxy -0.000028 -0.005018 -0.008161 -0.001863 0.002154 -0.000004 2O 1f0 -0.002192 -0.000568 -0.000449 -0.000060 0.000148 0.000056 2O 1f+1 0.000112 -0.006143 -0.010946 -0.001948 0.001745 0.000004 2O 1f-1 0.000019 0.010931 -0.006401 -0.001870 -0.001905 0.000001 2O 1f+2 0.000014 0.001987 -0.000625 -0.000884 -0.001077 -0.000002 2O 1f-2 -0.000006 -0.001653 -0.001931 -0.001016 0.001102 0.000005 2O 1f+3 0.000001 0.000032 -0.000051 -0.000041 -0.000014 -0.000001 2O 1f-3 0.000026 -0.000066 -0.000039 -0.000015 0.000044 -0.000110 3Cl 1s 0.000922 0.001034 -0.000602 0.371629 0.394563 0.385991 3Cl 2s -0.008829 -0.011723 0.006807 -1.417835 -1.505329 -1.470294 3Cl 3s -0.000556 0.001625 -0.000925 -1.784807 -1.894949 -1.854793 3Cl 4s -0.061737 -0.134084 0.077533 1.079407 1.145931 1.119625 3Cl 5s 0.130623 0.360121 -0.208104 -0.957691 -1.016409 -0.915032 3Cl 1pz 0.214039 0.292606 -0.167475 -0.004792 -0.005333 0.001540 3Cl 1px -0.003525 0.012767 0.031892 0.005962 -0.005446 -0.000040 3Cl 1py 0.646728 0.770700 -0.445121 -0.006560 -0.006901 -0.008036 3Cl 2pz -0.408827 -0.563978 0.322818 0.014609 0.016246 -0.004689 3Cl 2px 0.006735 -0.024306 -0.060947 -0.017894 0.016338 0.000122 3Cl 2py -1.234236 -1.486184 0.858356 0.020311 0.021369 0.024104 3Cl 3pz 0.363721 0.515671 -0.295263 -0.027969 -0.031068 0.009980 3Cl 3px -0.006001 0.020584 0.052873 0.033489 -0.030564 -0.000247 3Cl 3py 1.092127 1.363127 -0.787273 -0.039716 -0.041785 -0.042619 3Cl 4pz -0.208438 -0.311252 0.178483 0.029754 0.033344 -0.024989 3Cl 4px 0.003460 -0.007498 -0.023297 -0.043140 0.039575 0.000508 3Cl 4py -0.605271 -0.841958 0.486188 0.033978 0.035533 0.024458 3Cl 5pz 0.059303 0.001602 -0.001162 0.098104 0.103475 0.094635 3Cl 5px -0.001030 -0.006335 -0.011512 0.015848 -0.017695 -0.001518 3Cl 5py 0.109775 0.106430 -0.061308 0.304423 0.323181 0.243714 3Cl 1dz2 0.014814 0.002384 -0.001236 -0.011142 -0.012143 -0.019829 3Cl 1dxz -0.000285 0.002751 0.004030 0.004258 -0.004520 0.000145 3Cl 1dyz -0.004408 -0.022613 0.012610 0.027090 0.029247 0.015525 3Cl 1dx2y2 0.011978 0.022272 -0.013069 -0.035367 -0.037227 -0.028347 3Cl 1dxy 0.000070 -0.007566 -0.013975 -0.011507 0.009987 -0.000213 3Cl 2dz2 -0.037763 -0.023546 0.013312 0.038731 0.041796 0.059123 3Cl 2dxz 0.000567 -0.006044 -0.008304 -0.009553 0.010534 -0.000377 3Cl 2dyz 0.018747 0.086139 -0.048730 -0.088460 -0.095294 -0.045591 3Cl 2dx2y2 -0.039017 -0.095889 0.055779 0.115467 0.121738 0.087289 3Cl 2dxy -0.000312 0.015444 0.029910 0.033375 -0.028706 0.000624 3Cl 1f0 0.007802 0.011851 -0.006445 -0.008462 -0.009373 -0.008253 3Cl 1f+1 -0.000159 0.003249 0.005597 0.003766 -0.003705 0.000161 3Cl 1f-1 0.006511 0.004017 -0.002049 -0.001887 -0.002085 -0.009462 3Cl 1f+2 0.006707 0.018222 -0.010522 -0.015674 -0.016810 -0.007268 3Cl 1f-2 -0.000136 0.004665 0.007286 0.001465 -0.001880 0.000058 3Cl 1f+3 0.000185 -0.002329 -0.004750 -0.008068 0.007001 -0.000125 3Cl 1f-3 -0.003097 -0.022176 0.013068 0.015365 0.016103 0.010687 4Cl 1s 0.000909 -0.000012 0.001199 -0.528509 0.124187 0.384738 4Cl 2s -0.008713 0.000121 -0.013598 2.016368 -0.473799 -1.465528 4Cl 3s -0.000543 0.000005 0.001893 2.538241 -0.596422 -1.848777 4Cl 4s -0.060708 0.000963 -0.155259 -1.534868 0.360516 1.115989 4Cl 5s 0.127844 -0.002353 0.416391 1.361078 -0.319329 -0.911945 4Cl 1pz 0.213312 -0.000103 0.339885 0.006925 -0.001805 0.001558 4Cl 1px -0.556398 0.022123 -0.777882 -0.009021 -0.002074 0.006941 4Cl 1py -0.315404 -0.027289 -0.441112 -0.002913 0.007856 0.004036 4Cl 2pz -0.407427 0.000215 -0.655104 -0.021113 0.005495 -0.004737 4Cl 2px 1.061818 -0.042333 1.500009 0.027842 0.006044 -0.020822 4Cl 2py 0.601885 0.052080 0.850589 0.009182 -0.023675 -0.012108 4Cl 3pz 0.362405 -0.000280 0.598944 0.040415 -0.010491 0.010052 4Cl 3px -0.939420 0.037030 -1.375649 -0.054202 -0.010834 0.036816 4Cl 3py -0.532385 -0.044790 -0.779994 -0.018364 0.044573 0.021438 4Cl 4pz -0.207580 0.000418 -0.361429 -0.043116 0.011392 -0.025032 4Cl 4px 0.520246 -0.017333 0.849161 0.048488 0.019090 -0.021003 4Cl 4py 0.294543 0.018476 0.481410 0.011529 -0.054669 -0.012674 4Cl 5pz 0.060188 -0.000284 0.002823 -0.139160 0.032261 0.094219 4Cl 5px -0.094562 -0.005925 -0.107079 0.373644 -0.099857 -0.211479 4Cl 5py -0.053299 0.011533 -0.061818 0.217928 -0.030163 -0.119192 4Cl 1dz2 0.014821 0.000021 0.002750 0.016053 -0.003975 -0.019825 4Cl 1dxz 0.003547 0.002654 0.022695 0.033121 -0.011240 -0.013351 4Cl 1dyz 0.002347 -0.004046 0.012612 0.020194 0.000579 -0.007785 4Cl 1dx2y2 -0.006018 0.013901 -0.013456 -0.028862 -0.006837 0.014456 4Cl 1dxy -0.010252 -0.007760 -0.022266 -0.041137 0.017385 0.024269 4Cl 2dz2 -0.037655 0.000098 -0.027205 -0.055448 0.013434 0.059060 4Cl 2dxz -0.015359 -0.005452 -0.086469 -0.108634 0.033598 0.039181 4Cl 2dyz -0.009406 0.008549 -0.048328 -0.064736 0.003136 0.022820 4Cl 2dx2y2 0.019644 -0.029587 0.057547 0.093139 0.017461 -0.044538 4Cl 2dxy 0.032896 0.016241 0.095154 0.134976 -0.054061 -0.074685 4Cl 1f0 0.007680 0.000266 0.013477 0.012237 -0.003142 -0.008232 4Cl 1f+1 -0.005659 0.003069 -0.003891 -0.002903 -0.001976 0.008266 4Cl 1f-1 -0.003081 -0.005699 -0.002259 -0.000380 0.004818 0.004548 4Cl 1f+2 -0.003182 -0.007381 -0.010958 -0.011127 0.004746 0.003597 4Cl 1f-2 -0.005663 0.004428 -0.017926 -0.019369 0.003455 0.006243 4Cl 1f+3 -0.000264 0.005329 -0.000685 -0.003123 -0.010251 0.000251 4Cl 1f-3 -0.002856 0.000261 -0.025670 -0.021679 0.005061 0.010641 5Cl 1s 0.000914 -0.001045 -0.000598 0.155710 -0.520172 0.384640 5Cl 2s -0.008741 0.011835 0.006785 -0.594066 1.984555 -1.465149 5Cl 3s -0.000567 -0.001626 -0.000945 -0.747818 2.498207 -1.848307 5Cl 4s -0.060546 0.134771 0.077518 0.452133 -1.510690 1.115833 5Cl 5s 0.127315 -0.361253 -0.207942 -0.400787 1.339649 -0.912164 5Cl 1pz 0.237006 -0.324328 -0.187192 -0.002157 0.007197 0.001241 5Cl 1px 0.541430 -0.669706 -0.364461 0.001636 0.008816 -0.007005 5Cl 1py -0.317825 0.370535 0.248365 0.008038 -0.002456 0.004088 5Cl 2pz -0.452628 0.625118 0.360802 0.006581 -0.021955 -0.003787 5Cl 2px -1.033237 1.291249 0.703091 -0.004687 -0.027198 0.021017 5Cl 2py 0.606492 -0.714747 -0.478439 -0.024250 0.007802 -0.012265 5Cl 3pz 0.402325 -0.571575 -0.329904 -0.012603 0.042052 0.008365 5Cl 3px 0.914022 -1.183343 -0.646399 0.008174 0.052920 -0.037255 5Cl 3py -0.536397 0.656841 0.436105 0.045725 -0.015757 0.021730 5Cl 4pz -0.229582 0.345431 0.199368 0.013316 -0.044449 -0.023963 5Cl 4px -0.505722 0.727941 0.403967 -0.016776 -0.047615 0.022209 5Cl 4py 0.296629 -0.409888 -0.261097 -0.055417 0.008259 -0.012981 5Cl 5pz 0.064658 -0.006855 -0.003887 0.045700 -0.152513 0.103046 5Cl 5px 0.090571 -0.089212 -0.058789 0.120178 -0.360172 0.206929 5Cl 5py -0.053810 0.059807 0.021687 -0.043683 0.216916 -0.119959 5Cl 1dz2 0.014557 -0.000976 -0.000457 -0.003966 0.013311 -0.018787 5Cl 1dxz -0.004802 0.019191 0.013536 0.013303 -0.034623 0.015353 5Cl 1dyz 0.002771 -0.013634 -0.003658 -0.001539 0.021982 -0.008892 5Cl 1dx2y2 -0.005721 0.017736 -0.005983 -0.005800 -0.027526 0.013677 5Cl 1dxy 0.010141 -0.014897 -0.017794 -0.019769 0.039300 -0.024021 5Cl 2dz2 -0.036482 0.018129 0.010202 0.013817 -0.046401 0.056030 5Cl 2dxz 0.018548 -0.076144 -0.049103 -0.040621 0.113855 -0.045219 5Cl 2dyz -0.010695 0.049380 0.019691 0.009831 -0.070290 0.026199 5Cl 2dx2y2 0.018542 -0.061116 -0.000858 0.013998 0.088493 -0.042243 5Cl 2dxy -0.032394 0.072468 0.061312 0.061734 -0.129180 0.074016 5Cl 1f0 0.008161 -0.011943 -0.006869 -0.003653 0.012228 -0.009045 5Cl 1f+1 0.004635 -0.003289 0.002191 0.002537 0.001016 -0.007103 5Cl 1f-1 -0.002719 -0.002122 0.005705 0.004497 0.001222 0.004124 5Cl 1f+2 -0.003433 0.006117 0.011510 0.004688 -0.011032 0.004071 5Cl 1f-2 0.005940 -0.018785 -0.006303 -0.005278 0.020225 -0.007106 5Cl 1f+3 0.000056 -0.002802 0.005031 0.010388 0.002971 0.000063 5Cl 1f-3 -0.002485 0.021437 0.012353 0.006004 -0.020337 0.010300 216 217 31.62947 43.57332 0.00000 0.00000 -------- -------- 0Fe 1s 0.004810 -0.002342 0Fe 2s 0.012580 -0.007962 0Fe 3s 0.090397 -0.046802 0Fe 4s -0.122045 0.067171 0Fe 5s 0.591016 1.305007 0Fe 6s 0.087837 -0.107696 0Fe 1pz 0.010112 -0.006751 0Fe 1px -0.000208 0.000141 0Fe 1py 0.000121 -0.000079 0Fe 2pz -0.055013 0.037944 0Fe 2px 0.001137 -0.000796 0Fe 2py -0.000657 0.000442 0Fe 3pz 0.141402 -0.145683 0Fe 3px -0.002928 0.003107 0Fe 3py 0.001720 -0.001698 0Fe 1dz2 0.022942 -0.007760 0Fe 1dxz -0.000833 0.000282 0Fe 1dyz 0.000460 -0.000157 0Fe 1dx2y2 0.000017 -0.000005 0Fe 1dxy -0.000008 0.000015 0Fe 2dz2 -0.084787 0.039534 0Fe 2dxz 0.003087 -0.001461 0Fe 2dyz -0.001699 0.000805 0Fe 2dx2y2 -0.000068 0.000022 0Fe 2dxy 0.000028 -0.000062 0Fe 3dz2 -0.014674 0.075618 0Fe 3dxz 0.000536 -0.002375 0Fe 3dyz -0.000341 0.001460 0Fe 3dx2y2 0.000137 -0.000013 0Fe 3dxy 0.000018 0.000084 0Fe 4pz -0.376074 -0.683429 0Fe 4px 0.007657 0.013419 0Fe 4py -0.004797 -0.007899 0Fe 4dz2 0.056850 0.100914 0Fe 4dxz -0.001690 -0.003293 0Fe 4dyz 0.001198 0.002033 0Fe 4dx2y2 0.000161 0.000032 0Fe 4dxy 0.000025 0.000079 0Fe 1f0 0.034939 -0.009935 0Fe 1f+1 -0.001797 0.000447 0Fe 1f-1 0.000998 -0.000276 0Fe 1f+2 0.000027 0.000015 0Fe 1f-2 -0.000037 -0.000023 0Fe 1f+3 0.000001 0.000008 0Fe 1f-3 0.000166 0.001299 1N 1s -1.392975 -0.031169 1N 2s 1.743508 0.053057 1N 3s -1.682140 0.225655 1N 4s 1.297540 -1.449101 1N 5s -0.671264 0.320245 1N 1pz 0.053672 0.027359 1N 1px -0.001269 -0.000580 1N 1py 0.000635 0.000323 1N 2pz 0.551788 1.456225 1N 2px -0.012203 -0.032771 1N 2py 0.006507 0.017197 1N 3pz -0.978058 -1.847131 1N 3px 0.021506 0.041062 1N 3py -0.011386 -0.021718 1N 1dz2 -0.146008 -0.035696 1N 1dxz 0.005627 0.001442 1N 1dyz -0.002993 -0.000738 1N 1dx2y2 -0.000034 -0.000011 1N 1dxy 0.000072 0.000027 1N 2dz2 0.004916 -0.764239 1N 2dxz -0.000029 0.029516 1N 2dyz 0.000125 -0.015619 1N 2dx2y2 -0.000030 -0.000240 1N 2dxy -0.000012 0.000320 1N 1f0 0.073157 0.069690 1N 1f+1 -0.003916 -0.003885 1N 1f-1 0.002104 0.002023 1N 1f+2 0.000038 0.000053 1N 1f-2 -0.000064 -0.000082 1N 1f+3 -0.000013 -0.000001 1N 1f-3 -0.000350 0.000106 2O 1s 0.025827 -1.398061 2O 2s -0.014113 1.746228 2O 3s -0.259694 -2.115828 2O 4s 0.677206 3.819214 2O 5s -0.797818 -2.551939 2O 1pz -0.061636 -0.125011 2O 1px 0.001388 0.002824 2O 1py -0.000730 -0.001479 2O 2pz 0.425989 1.357494 2O 2px -0.009594 -0.030546 2O 2py 0.005052 0.016050 2O 3pz -0.193131 -0.545906 2O 3px 0.004573 0.012402 2O 3py -0.002337 -0.006484 2O 1dz2 -0.002373 -0.027054 2O 1dxz 0.000058 0.001057 2O 1dyz -0.000044 -0.000554 2O 1dx2y2 -0.000001 -0.000009 2O 1dxy 0.000000 0.000011 2O 2dz2 0.292102 0.473226 2O 2dxz -0.011306 -0.018416 2O 2dyz 0.005981 0.009688 2O 2dx2y2 0.000094 0.000150 2O 2dxy -0.000132 -0.000214 2O 1f0 0.166499 0.082864 2O 1f+1 -0.009192 -0.004554 2O 1f-1 0.004830 0.002401 2O 1f+2 0.000120 0.000058 2O 1f-2 -0.000171 -0.000084 2O 1f+3 0.000001 0.000001 2O 1f-3 0.000004 -0.000003 3Cl 1s -0.002630 -0.001872 3Cl 2s 0.009269 0.006147 3Cl 3s 0.013012 0.009514 3Cl 4s -0.009709 -0.009099 3Cl 5s -0.008876 -0.001066 3Cl 1pz -0.001466 0.000256 3Cl 1px 0.000027 -0.000009 3Cl 1py -0.000801 0.000025 3Cl 2pz 0.005055 -0.000684 3Cl 2px -0.000094 0.000026 3Cl 2py 0.002752 0.000027 3Cl 3pz -0.012501 0.000219 3Cl 3px 0.000234 -0.000031 3Cl 3py -0.006561 -0.000824 3Cl 4pz 0.028251 0.004891 3Cl 4px -0.000537 -0.000054 3Cl 4py 0.013410 0.003412 3Cl 5pz -0.035731 0.007266 3Cl 5px 0.000656 -0.000175 3Cl 5py -0.009909 0.019224 3Cl 1dz2 -0.007255 -0.001827 3Cl 1dxz 0.000316 0.000056 3Cl 1dyz -0.005192 0.001487 3Cl 1dx2y2 0.002539 -0.001183 3Cl 1dxy 0.000087 -0.000031 3Cl 2dz2 0.015314 0.003748 3Cl 2dxz -0.000678 -0.000089 3Cl 2dyz 0.008458 -0.008921 3Cl 2dx2y2 -0.005405 0.004646 3Cl 2dxy -0.000126 0.000180 3Cl 1f0 -0.004480 -0.002101 3Cl 1f+1 0.000208 0.000125 3Cl 1f-1 -0.005154 -0.001378 3Cl 1f+2 -0.000377 0.000538 3Cl 1f-2 0.000202 0.000093 3Cl 1f+3 -0.000017 -0.000004 3Cl 1f-3 -0.000894 -0.001559 4Cl 1s -0.002583 -0.001871 4Cl 2s 0.009108 0.006143 4Cl 3s 0.012778 0.009505 4Cl 4s -0.009347 -0.009033 4Cl 5s -0.009497 -0.001230 4Cl 1pz -0.001484 0.000239 4Cl 1px 0.000729 -0.000019 4Cl 1py 0.000383 -0.000004 4Cl 2pz 0.005113 -0.000628 4Cl 2px -0.002502 -0.000035 4Cl 2py -0.001312 -0.000040 4Cl 3pz -0.012617 0.000097 4Cl 3px 0.005953 0.000752 4Cl 3py 0.003114 0.000445 4Cl 4pz 0.028369 0.005053 4Cl 4px -0.012100 -0.003059 4Cl 4py -0.006273 -0.001659 4Cl 5pz -0.035435 0.007318 4Cl 5px 0.008841 -0.016768 4Cl 5py 0.004229 -0.009451 4Cl 1dz2 -0.007225 -0.001818 4Cl 1dxz 0.004600 -0.001297 4Cl 1dyz 0.002284 -0.000799 4Cl 1dx2y2 -0.001355 0.000624 4Cl 1dxy -0.002128 0.001006 4Cl 2dz2 0.015235 0.003703 4Cl 2dxz -0.007474 0.007812 4Cl 2dyz -0.003530 0.004554 4Cl 2dx2y2 0.002810 -0.002505 4Cl 2dxy 0.004513 -0.003930 4Cl 1f0 -0.004493 -0.002112 4Cl 1f+1 0.004544 0.001230 4Cl 1f-1 0.002367 0.000564 4Cl 1f+2 0.000037 -0.000336 4Cl 1f-2 0.000450 -0.000407 4Cl 1f+3 0.000007 -0.000014 4Cl 1f-3 -0.000880 -0.001560 5Cl 1s -0.002552 -0.001863 5Cl 2s 0.008999 0.006117 5Cl 3s 0.012623 0.009468 5Cl 4s -0.009191 -0.009049 5Cl 5s -0.009696 -0.000964 5Cl 1pz -0.001515 0.000254 5Cl 1px -0.000664 0.000017 5Cl 1py 0.000382 -0.000012 5Cl 2pz 0.005218 -0.000676 5Cl 2px 0.002276 0.000034 5Cl 2py -0.001311 -0.000011 5Cl 3pz -0.012863 0.000177 5Cl 3px -0.005393 -0.000690 5Cl 3py 0.003109 0.000383 5Cl 4pz 0.028858 0.005015 5Cl 4px 0.010835 0.002710 5Cl 4py -0.006256 -0.001546 5Cl 5pz -0.035919 0.007830 5Cl 5px -0.007274 0.016360 5Cl 5py 0.004140 -0.009550 5Cl 1dz2 -0.007545 -0.001719 5Cl 1dxz -0.004108 0.001409 5Cl 1dyz 0.002397 -0.000810 5Cl 1dx2y2 -0.001166 0.000558 5Cl 1dxy 0.002030 -0.000986 5Cl 2dz2 0.015750 0.003141 5Cl 2dxz 0.006462 -0.008001 5Cl 2dyz -0.003778 0.004625 5Cl 2dx2y2 0.002514 -0.002132 5Cl 2dxy -0.004366 0.003757 5Cl 1f0 -0.004933 -0.002202 5Cl 1f+1 -0.004024 -0.001058 5Cl 1f-1 0.002341 0.000618 5Cl 1f+2 0.000328 -0.000263 5Cl 1f-2 -0.000563 0.000475 5Cl 1f+3 -0.000005 -0.000009 5Cl 1f-3 -0.000909 -0.001517 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.467226 3.108342 1 N : 0.114316 -0.340713 2 O : -0.100820 -0.299182 3 Cl: -0.494168 0.177073 4 Cl: -0.493390 0.177254 5 Cl: -0.493165 0.177226 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.510263 s : 6.510263 pz : 4.162602 p : 12.556025 px : 4.197158 py : 4.196265 dz2 : 1.158480 d : 6.465171 dxz : 1.424339 dyz : 1.426853 dx2y2 : 1.226986 dxy : 1.228514 f0 : 0.000500 f : 0.001315 f+1 : 0.000209 f-1 : 0.000207 f+2 : 0.000091 f-2 : 0.000090 f+3 : 0.000086 f-3 : 0.000132 1 N s : 3.694047 s : 3.694047 pz : 0.848021 p : 3.077055 px : 1.114315 py : 1.114719 dz2 : 0.016958 d : 0.105322 dxz : 0.043662 dyz : 0.043660 dx2y2 : 0.000520 dxy : 0.000523 f0 : 0.003059 f : 0.009259 f+1 : 0.003048 f-1 : 0.003051 f+2 : 0.000050 f-2 : 0.000050 f+3 : 0.000001 f-3 : 0.000001 2 O s : 3.869836 s : 3.869836 pz : 1.227659 p : 4.179898 px : 1.476248 py : 1.475992 dz2 : 0.016534 d : 0.047759 dxz : 0.015609 dyz : 0.015593 dx2y2 : 0.000012 dxy : 0.000012 f0 : 0.001194 f : 0.003326 f+1 : 0.001064 f-1 : 0.001064 f+2 : 0.000002 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 3 Cls : 5.948080 s : 5.948080 pz : 3.892988 p : 11.522379 px : 3.897160 py : 3.732231 dz2 : 0.003586 d : 0.022214 dxz : 0.000876 dyz : 0.006519 dx2y2 : 0.006410 dxy : 0.004823 f0 : 0.000158 f : 0.001496 f+1 : 0.000015 f-1 : 0.000283 f+2 : 0.000332 f-2 : 0.000098 f+3 : 0.000246 f-3 : 0.000363 4 Cls : 5.947978 s : 5.947978 pz : 3.892800 p : 11.521760 px : 3.771497 py : 3.857464 dz2 : 0.003570 d : 0.022156 dxz : 0.005144 dyz : 0.002231 dx2y2 : 0.005236 dxy : 0.005975 f0 : 0.000158 f : 0.001495 f+1 : 0.000218 f-1 : 0.000079 f+2 : 0.000161 f-2 : 0.000269 f+3 : 0.000247 f-3 : 0.000363 5 Cls : 5.948033 s : 5.948033 pz : 3.885672 p : 11.521465 px : 3.778767 py : 3.857027 dz2 : 0.003698 d : 0.022171 dxz : 0.005154 dyz : 0.002398 dx2y2 : 0.005083 dxy : 0.005838 f0 : 0.000162 f : 0.001496 f+1 : 0.000215 f-1 : 0.000082 f+2 : 0.000172 f-2 : 0.000289 f+3 : 0.000233 f-3 : 0.000343 SPIN 0 Fes : 0.074940 s : 0.074940 pz : 0.039755 p : 0.078829 px : 0.019549 py : 0.019524 dz2 : 0.768318 d : 2.954619 dxz : 0.325543 dyz : 0.326735 dx2y2 : 0.766174 dxy : 0.767848 f0 : 0.000017 f : -0.000046 f+1 : -0.000044 f-1 : -0.000044 f+2 : 0.000010 f-2 : 0.000009 f+3 : 0.000004 f-3 : 0.000002 1 N s : 0.042625 s : 0.042625 pz : -0.015922 p : -0.377521 px : -0.180848 py : -0.180750 dz2 : 0.005625 d : -0.006825 dxz : -0.006363 dyz : -0.006328 dx2y2 : 0.000116 dxy : 0.000125 f0 : 0.000247 f : 0.001007 f+1 : 0.000355 f-1 : 0.000356 f+2 : 0.000025 f-2 : 0.000024 f+3 : -0.000000 f-3 : 0.000000 2 O s : -0.017230 s : -0.017230 pz : 0.012125 p : -0.280372 px : -0.146289 py : -0.146208 dz2 : -0.000338 d : -0.001781 dxz : -0.000723 dyz : -0.000718 dx2y2 : -0.000000 dxy : -0.000000 f0 : 0.000122 f : 0.000200 f+1 : 0.000039 f-1 : 0.000039 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 3 Cls : -0.000411 s : -0.000411 pz : 0.056746 p : 0.174119 px : 0.070667 py : 0.046706 dz2 : -0.000064 d : 0.003193 dxz : 0.000313 dyz : 0.001279 dx2y2 : 0.000175 dxy : 0.001490 f0 : 0.000017 f : 0.000171 f+1 : -0.000000 f-1 : 0.000018 f+2 : 0.000041 f-2 : 0.000033 f+3 : 0.000053 f-3 : 0.000010 4 Cls : -0.000404 s : -0.000404 pz : 0.056679 p : 0.174279 px : 0.053343 py : 0.064258 dz2 : -0.000060 d : 0.003209 dxz : 0.001041 dyz : 0.000561 dx2y2 : 0.001148 dxy : 0.000519 f0 : 0.000017 f : 0.000170 f+1 : 0.000013 f-1 : 0.000004 f+2 : 0.000035 f-2 : 0.000039 f+3 : 0.000053 f-3 : 0.000009 5 Cls : -0.000407 s : -0.000407 pz : 0.058921 p : 0.174248 px : 0.051194 py : 0.064133 dz2 : -0.000015 d : 0.003214 dxz : 0.001022 dyz : 0.000588 dx2y2 : 0.001129 dxy : 0.000490 f0 : 0.000013 f : 0.000172 f+1 : 0.000018 f-1 : 0.000006 f+2 : 0.000037 f-2 : 0.000039 f+3 : 0.000050 f-3 : 0.000009 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.699832 3.013797 1 N : -0.069377 -0.295736 2 O : 0.135494 -0.275576 3 Cl: -0.122284 0.185716 4 Cl: -0.122146 0.185903 5 Cl: -0.121856 0.185896 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.389007 s : 6.389007 pz : 4.296628 p : 12.922818 px : 4.313092 py : 4.313098 dz2 : 1.379433 d : 7.385628 dxz : 1.565390 dyz : 1.565242 dx2y2 : 1.438101 dxy : 1.437461 f0 : 0.001166 f : 0.002378 f+1 : 0.000272 f-1 : 0.000269 f+2 : 0.000164 f-2 : 0.000163 f+3 : 0.000124 f-3 : 0.000220 1 N s : 3.265920 s : 3.265920 pz : 1.237466 p : 3.359587 px : 1.061199 py : 1.060922 dz2 : 0.141160 d : 0.403942 dxz : 0.130062 dyz : 0.130011 dx2y2 : 0.001343 dxy : 0.001365 f0 : 0.016917 f : 0.039928 f+1 : 0.011332 f-1 : 0.011312 f+2 : 0.000184 f-2 : 0.000180 f+3 : 0.000001 f-3 : 0.000002 2 O s : 3.491062 s : 3.491062 pz : 1.421646 p : 4.240865 px : 1.409723 py : 1.409495 dz2 : 0.053146 d : 0.119664 dxz : 0.033252 dyz : 0.033221 dx2y2 : 0.000022 dxy : 0.000022 f0 : 0.005213 f : 0.012916 f+1 : 0.003848 f-1 : 0.003842 f+2 : 0.000006 f-2 : 0.000007 f+3 : 0.000000 f-3 : 0.000000 3 Cls : 5.726338 s : 5.726338 pz : 3.831120 p : 11.358899 px : 3.831985 py : 3.695794 dz2 : 0.005415 d : 0.034119 dxz : 0.001389 dyz : 0.010588 dx2y2 : 0.009973 dxy : 0.006754 f0 : 0.000295 f : 0.002929 f+1 : 0.000030 f-1 : 0.000630 f+2 : 0.000613 f-2 : 0.000212 f+3 : 0.000513 f-3 : 0.000637 4 Cls : 5.726474 s : 5.726474 pz : 3.831052 p : 11.358650 px : 3.728218 py : 3.799380 dz2 : 0.005412 d : 0.034095 dxz : 0.008356 dyz : 0.003606 dx2y2 : 0.007601 dxy : 0.009119 f0 : 0.000294 f : 0.002927 f+1 : 0.000485 f-1 : 0.000174 f+2 : 0.000319 f-2 : 0.000505 f+3 : 0.000512 f-3 : 0.000637 5 Cls : 5.726430 s : 5.726430 pz : 3.824707 p : 11.358388 px : 3.734644 py : 3.799037 dz2 : 0.005588 d : 0.034108 dxz : 0.008400 dyz : 0.003872 dx2y2 : 0.007345 dxy : 0.008903 f0 : 0.000298 f : 0.002929 f+1 : 0.000487 f-1 : 0.000183 f+2 : 0.000337 f-2 : 0.000534 f+3 : 0.000486 f-3 : 0.000605 SPIN 0 Fes : 0.017718 s : 0.017718 pz : 0.045754 p : 0.082814 px : 0.018534 py : 0.018526 dz2 : 0.752735 d : 2.913315 dxz : 0.315561 dyz : 0.317295 dx2y2 : 0.762802 dxy : 0.764923 f0 : 0.000010 f : -0.000050 f+1 : -0.000054 f-1 : -0.000054 f+2 : 0.000020 f-2 : 0.000019 f+3 : 0.000003 f-3 : 0.000006 1 N s : 0.023308 s : 0.023308 pz : 0.008926 p : -0.297540 px : -0.153277 py : -0.153190 dz2 : 0.015075 d : -0.019410 dxz : -0.017963 dyz : -0.017915 dx2y2 : 0.000676 dxy : 0.000716 f0 : 0.000432 f : -0.002093 f+1 : -0.001374 f-1 : -0.001382 f+2 : 0.000119 f-2 : 0.000111 f+3 : 0.000000 f-3 : 0.000001 2 O s : 0.000753 s : 0.000753 pz : 0.015342 p : -0.255853 px : -0.135638 py : -0.135557 dz2 : 0.000069 d : -0.018373 dxz : -0.009213 dyz : -0.009216 dx2y2 : -0.000006 dxy : -0.000006 f0 : 0.000057 f : -0.002103 f+1 : -0.001077 f-1 : -0.001078 f+2 : -0.000002 f-2 : -0.000002 f+3 : -0.000000 f-3 : 0.000000 3 Cls : 0.001789 s : 0.001789 pz : 0.052377 p : 0.169942 px : 0.067744 py : 0.049821 dz2 : 0.000524 d : 0.012703 dxz : 0.000831 dyz : 0.004830 dx2y2 : 0.002216 dxy : 0.004303 f0 : 0.000144 f : 0.001282 f+1 : 0.000004 f-1 : 0.000141 f+2 : 0.000328 f-2 : 0.000151 f+3 : 0.000315 f-3 : 0.000199 4 Cls : 0.001787 s : 0.001787 pz : 0.052362 p : 0.170131 px : 0.054917 py : 0.062852 dz2 : 0.000531 d : 0.012706 dxz : 0.003836 dyz : 0.001823 dx2y2 : 0.003761 dxy : 0.002754 f0 : 0.000143 f : 0.001280 f+1 : 0.000107 f-1 : 0.000038 f+2 : 0.000197 f-2 : 0.000282 f+3 : 0.000314 f-3 : 0.000198 5 Cls : 0.001786 s : 0.001786 pz : 0.054515 p : 0.170108 px : 0.052843 py : 0.062750 dz2 : 0.000623 d : 0.012719 dxz : 0.003851 dyz : 0.001944 dx2y2 : 0.003662 dxy : 0.002640 f0 : 0.000129 f : 0.001282 f+1 : 0.000128 f-1 : 0.000045 f+2 : 0.000209 f-2 : 0.000289 f+3 : 0.000296 f-3 : 0.000187 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Fe 25.5328 26.0000 0.4672 6.5125 4.3647 2.1478 1 N 6.8857 7.0000 0.1143 3.3219 3.2447 0.0772 2 O 8.1008 8.0000 -0.1008 2.3110 2.2651 0.0459 3 Cl 17.4942 17.0000 -0.4942 0.9168 0.9017 0.0151 4 Cl 17.4934 17.0000 -0.4934 0.9176 0.9025 0.0151 5 Cl 17.4932 17.0000 -0.4932 0.9180 0.9029 0.0151 Mayer bond orders larger than 0.1 B( 0-Fe, 1-N ) : 1.4258 B( 0-Fe, 2-O ) : 0.4134 B( 0-Fe, 3-Cl) : 0.8412 B( 0-Fe, 4-Cl) : 0.8421 B( 0-Fe, 5-Cl) : 0.8422 B( 1-N , 2-O ) : 1.7807 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 52 sec Total time .... 52.189 sec Sum of individual times .... 51.660 sec ( 99.0%) Fock matrix formation .... 49.155 sec ( 94.2%) Split-RI-J .... 18.092 sec ( 36.8% of F) XC integration .... 13.155 sec ( 26.8% of F) Basis function eval. .... 2.100 sec ( 16.0% of XC) Density eval. .... 3.768 sec ( 28.6% of XC) XC-Functional eval. .... 0.372 sec ( 2.8% of XC) XC-Potential eval. .... 6.331 sec ( 48.1% of XC) Diagonalization .... 1.003 sec ( 1.9%) Density matrix formation .... 0.074 sec ( 0.1%) Population analysis .... 0.084 sec ( 0.2%) Initial guess .... 0.326 sec ( 0.6%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.363 sec ( 0.7%) Grid generation .... 0.655 sec ( 1.3%) ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- The BP86 functional is recognized Active option DFTDOPT ... 4 molecular C6(AA) [au] = 2544.752330 DFT-D V3 parameters s6 scaling factor : 1.0000 a1 scaling factor : 0.3946 s8 scaling factor : 3.2822 a2 scaling factor : 4.8516 ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000 Edisp/kcal,au: -9.841707287832 -0.015683757210 E6 /kcal : -2.671184848 E8 /kcal : -7.170522440 % E8 : 72.858521702 ------------------------- ---------------- Dispersion correction -0.015683757 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2775.093316608238 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.000 Number of operators ... 2 Number of atoms ... 6 Basis set dimensions ... 218 Integral neglect threshold ... 2.5e-011 Integral primitive cutoff ... 2.5e-012 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done Exchange-correlation gradient ... done Dispersion correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 Fe : 0.000009786 0.000032551 -0.000086489 2 N : -0.000026123 -0.000036097 -0.000066444 3 O : 0.000007351 0.000020976 0.000177826 4 Cl : -0.000004045 0.000016563 -0.000007077 5 Cl : -0.000021244 -0.000028362 -0.000003037 6 Cl : 0.000034276 -0.000005631 -0.000014779 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the cartesian gradient ... 0.0002240151 RMS gradient ... 0.0000528009 MAX gradient ... 0.0001778260 ------- TIMINGS ------- Total SCF gradient time ... 6.823 sec One electron gradient .... 0.114 sec ( 1.7%) Prescreening matrices .... 0.946 sec ( 13.9%) RI-J Coulomb gradient .... 1.217 sec ( 17.8%) XC gradient .... 3.652 sec ( 53.5%) CPCM gradient .... 0.669 sec ( 9.8%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.663 sec ( 9.7%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 6 Number of internal coordinates .... 13 Current Energy .... -2775.093316608 Eh Current gradient norm .... 0.000224015 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (Almloef) done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999999971 Lowest eigenvalues of augmented Hessian: -0.000000053 0.582862367 0.582925019 0.605305333 0.605799538 Length of the computed step .... 0.000238951 The final length of the internal step .... 0.000238951 Converting the step to cartesian space: Initial RMS(Int)= 0.0000662730 Transforming coordinates: Iter 0: RMS(Cart)= 0.0001089489 RMS(Int)= 0.0000661222 Iter 1: RMS(Cart)= 0.0000011084 RMS(Int)= 0.0000012903 Iter 2: RMS(Cart)= 0.0000005542 RMS(Int)= 0.0000006451 Iter 3: RMS(Cart)= 0.0000002771 RMS(Int)= 0.0000003225 Iter 4: RMS(Cart)= 0.0000001385 RMS(Int)= 0.0000001613 Iter 5: RMS(Cart)= 0.0000000693 RMS(Int)= 0.0000000806 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0000655331 0.0001000000 YES MAX gradient 0.0001778460 0.0003000000 YES RMS step 0.0000662730 0.0020000000 YES MAX step 0.0001554723 0.0040000000 YES ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.00 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(N 1,Fe 0) 1.7022 -0.000112 0.0000 1.7022 2. B(O 2,N 1) 1.1654 -0.000178 0.0001 1.1655 3. B(Cl 3,Fe 0) 2.2484 0.000014 -0.0000 2.2484 4. B(Cl 4,Fe 0) 2.2486 0.000030 -0.0000 2.2486 5. B(Cl 5,Fe 0) 2.2484 0.000024 -0.0000 2.2484 6. A(Cl 4,Fe 0,Cl 5) 108.60 0.000036 -0.00 108.60 7. A(N 1,Fe 0,Cl 3) 110.20 -0.000020 0.00 110.21 8. A(N 1,Fe 0,Cl 4) 110.27 -0.000035 0.00 110.27 9. A(Cl 3,Fe 0,Cl 4) 108.75 0.000045 -0.00 108.75 10. A(N 1,Fe 0,Cl 5) 110.29 -0.000052 0.00 110.30 11. A(Cl 3,Fe 0,Cl 5) 108.68 0.000029 -0.00 108.67 12. L(Fe 0,N 1,O 2,Cl 3, 2) 179.88 -0.000012 0.00 179.88 13. L(Fe 0,N 1,O 2,Cl 3, 1) 180.01 -0.000038 0.00 180.01 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 1 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.018764 -0.011061 -0.050354 N 0.054577 -0.030857 -1.752082 O 0.080699 -0.044664 -2.917163 Cl 0.007767 2.107831 0.701571 Cl -1.825359 -1.054559 0.702327 Cl 1.825647 -1.060276 0.780038 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.035458 -0.020902 -0.095155 1 N 7.0000 0 14.007 0.103135 -0.058311 -3.310956 2 O 8.0000 0 15.999 0.152499 -0.084404 -5.512638 3 Cl 17.0000 0 35.453 0.014678 3.983223 1.325777 4 Cl 17.0000 0 35.453 -3.449429 -1.992828 1.327205 5 Cl 17.0000 0 35.453 3.449974 -2.003631 1.474058 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 N 1 0 0 1.702220142880 0.00000000 0.00000000 O 2 1 0 1.165454899587 179.92021364 0.00000000 Cl 1 2 3 2.248380311759 110.20595633 98.86603295 Cl 1 2 3 2.248600768636 110.27300694 218.93368929 Cl 1 2 3 2.248384120759 110.29702109 338.87248431 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 N 1 0 0 3.216729889687 0.00000000 0.00000000 O 2 1 0 2.202390581656 179.92021364 0.00000000 Cl 1 2 3 4.248823034125 110.20595633 98.86603295 Cl 1 2 3 4.249239637246 110.27300694 218.93368929 Cl 1 2 3 4.248830232092 110.29702109 338.87248431 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type Fe : 17s11p7d1f contracted to 6s4p4d1f pattern {842111/6311/4111/1} Group 2 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type Cl : 14s9p3d1f contracted to 5s5p2d1f pattern {73211/51111/21/1} Atom 0Fe basis set group => 1 Atom 1N basis set group => 2 Atom 2O basis set group => 3 Atom 3Cl basis set group => 4 Atom 4Cl basis set group => 4 Atom 5Cl basis set group => 4 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : N NewGTO N S 6 1 19730.8006470000 0.0005862639 2 2957.8958745000 0.0045428821 3 673.2213359500 0.0235584136 4 190.6824949400 0.0947091933 5 62.2954418980 0.2971978492 6 22.6541611820 0.6691624689 S 2 1 8.9791477428 0.6459668363 2 3.6863002370 0.3870057440 S 1 1 0.8466007680 1.0000000000 S 1 1 0.3364713377 1.0000000000 S 1 1 0.1364765367 1.0000000000 P 4 1 49.2003805100 0.0114488252 2 11.3467905370 0.0784223379 3 3.4273972411 0.3081809474 4 1.1785525134 0.7202719637 P 1 1 0.4164220497 1.0000000000 P 1 1 0.1426082601 1.0000000000 D 1 1 1.6540000000 1.0000000000 D 1 1 0.4690000000 1.0000000000 F 1 1 1.0930000000 1.0000000000 end; # Basis set for element : O NewGTO O S 6 1 27032.3826310000 0.0005722733 2 4052.3871392000 0.0044353233 3 922.3272271000 0.0230201076 4 261.2407098900 0.0928224906 5 85.3546413510 0.2937850002 6 31.0350352450 0.6740160450 S 2 1 12.2608607280 0.6383993702 2 4.9987076005 0.3953458713 S 1 1 1.1703108158 1.0000000000 S 1 1 0.4647474099 1.0000000000 S 1 1 0.1850453636 1.0000000000 P 4 1 63.2749548010 0.0120183321 2 14.6270493790 0.0830054217 3 4.4501223456 0.3199174393 4 1.5275799647 0.7071554292 P 1 1 0.5293511794 1.0000000000 P 1 1 0.1747842127 1.0000000000 D 1 1 2.3140000000 1.0000000000 D 1 1 0.6450000000 1.0000000000 F 1 1 1.4280000000 1.0000000000 end; # Basis set for element : Cl NewGTO Cl S 7 1 69507.9909450000 0.0005145739 2 10426.1568800000 0.0039781345 3 2373.2334061000 0.0204561787 4 671.5642007100 0.0801481029 5 218.4199979000 0.2345477031 6 77.5722497140 0.4454336858 7 28.8888152770 0.3546684250 S 3 1 127.1052718500 0.1129368806 2 39.3395829610 0.4837351424 3 7.6740679989 -1.2292297390 S 2 1 3.8745627630 0.6729682164 2 1.8385832573 0.3495605141 S 1 1 0.5022905754 1.0000000000 S 1 1 0.1796272342 1.0000000000 P 5 1 666.5042328400 0.0033502508 2 157.6424169000 0.0267639704 3 50.2625209780 0.1236268236 4 18.5360781050 0.3584578792 5 7.2940532777 0.6167729635 P 1 1 2.9433248995 1.0000000000 P 1 1 1.0404970818 1.0000000000 P 1 1 0.3845641508 1.0000000000 P 1 1 0.1306964273 1.0000000000 D 2 1 4.6100000000 0.1826583505 2 1.0110000000 0.9132917523 D 1 1 0.3390000000 1.0000000000 F 1 1 0.7060000000 1.0000000000 end; # Basis set for element : Fe NewGTO Fe S 8 1 300784.8463700000 0.0002410330 2 45088.9705570000 0.0018687383 3 10262.5163170000 0.0097155134 4 2905.2897293000 0.0394799670 5 946.1148713700 0.1284216284 6 339.8783289400 0.3045786076 7 131.9442558800 0.4346555378 8 52.1114940770 0.2274238238 S 4 1 329.4883926700 -0.0247166458 2 101.9233273900 -0.1166959982 3 16.2404627450 0.5522977944 4 6.8840675801 0.5353975203 S 2 1 10.4706937820 -0.3774586978 2 1.7360039648 1.1722622910 S 1 1 0.7257728898 1.0000000000 S 1 1 0.1159552820 1.0000000000 S 1 1 0.0419682277 1.0000000000 P 6 1 1585.3959970000 0.0027395642 2 375.3800649900 0.0221674966 3 120.3181650100 0.1036484034 4 44.7887490310 0.2970323067 5 17.8292785840 0.4777337438 6 7.2247153786 0.2787174988 P 3 1 28.1432197560 -0.0202687424 2 3.8743241412 0.3860338153 3 1.5410752281 0.6753824729 P 1 1 0.5828561525 1.0000000000 D 4 1 61.9966750340 0.0194973341 2 17.8737325520 0.1192286810 3 6.2744782934 0.3762527479 4 2.3552337175 0.6499784308 D 1 1 0.8543223990 1.0000000000 D 1 1 0.2786925441 1.0000000000 P 1 1 0.1349150000 1.0000000000 D 1 1 0.0910000000 1.0000000000 F 1 1 1.5980000000 1.0000000000 end; ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 4 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type Cl : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Atom 0Fe basis set group => 1 Atom 1N basis set group => 2 Atom 2O basis set group => 3 Atom 3Cl basis set group => 4 Atom 4Cl basis set group => 4 Atom 5Cl basis set group => 4 ----------------------------------- AUXILIARY BASIS SET IN INPUT FORMAT ----------------------------------- # Auxiliary basis set for element : N NewAuxGTO N S 7 1 2542.9401785000 0.0128431329 2 1029.5472946000 0.0206655120 3 424.9053546000 0.0652200677 4 178.4573708000 0.1617388940 5 76.1362742000 0.3094256941 6 32.9338653000 0.3918849307 7 14.4155436000 0.1822470660 S 1 1 6.3718891000 -1.0000000000 S 1 1 2.8381742000 1.0000000000 S 1 1 1.2711793000 1.0000000000 S 1 1 0.5712407000 1.0000000000 S 1 1 0.2569887000 1.0000000000 P 2 1 17.8975990000 -1.0974070137 2 6.5346319000 0.1380055963 P 1 1 2.3523645000 1.0000000000 P 1 1 0.8397377000 1.0000000000 P 1 1 0.2989335000 1.0000000000 D 2 1 7.6909870000 0.1770780943 2 2.3044972000 0.8918319220 D 1 1 0.8403987000 1.0000000000 D 1 1 0.3303797000 1.0000000000 F 2 1 2.3331076000 0.6223178877 2 0.8446137000 0.5036714203 G 1 1 1.4037700000 -1.0000000000 end; # Auxiliary basis set for element : O NewAuxGTO O S 7 1 2876.8216605000 0.0168151159 2 1004.7443032000 0.0340137548 3 369.7579954000 0.1194951309 4 142.9442404000 0.2664627624 5 57.8366425000 0.4202764046 6 24.3864983000 0.2765077335 7 10.6622662000 0.0057008815 S 1 1 4.8070437000 -1.0000000000 S 1 1 2.2210770000 1.0000000000 S 1 1 1.0447795000 1.0000000000 S 1 1 0.4968425000 1.0000000000 S 1 1 0.2371384000 1.0000000000 P 2 1 64.2613382000 -0.2731534179 2 16.3006076000 -0.8168011598 P 1 1 4.3550542000 1.0000000000 P 1 1 1.2019554000 1.0000000000 P 1 1 0.3354196000 1.0000000000 D 2 1 9.2146611000 -0.4661230638 2 2.8435251000 -0.6600908911 D 1 1 0.9955759000 -1.0000000000 D 1 1 0.3649441000 -1.0000000000 F 2 1 2.6420115000 0.5931563945 2 0.7345613000 0.5931563945 G 1 1 1.3931000000 -1.0000000000 end; # Auxiliary basis set for element : Cl NewAuxGTO Cl S 7 1 8044.2766240000 0.0309054740 2 2924.5123954000 0.0600734063 3 1110.8168739000 0.1862207460 4 439.9050761000 0.3715503251 5 181.1987287000 0.4220785347 6 77.4148302000 0.0994388367 7 34.1977273000 -0.0596902748 S 1 1 15.5648397000 1.0000000000 S 1 1 7.2707873000 1.0000000000 S 1 1 3.4711900000 -1.0000000000 S 1 1 1.6860808000 -1.0000000000 S 1 1 0.8293125000 1.0000000000 S 1 1 0.4110124000 1.0000000000 S 1 1 0.2042190000 1.0000000000 P 2 1 12.2564993000 1.4910316311 2 4.8922575000 -1.4908224419 P 1 1 1.9265460000 1.0000000000 P 1 1 0.7525989000 -1.0000000000 P 1 1 0.2932189000 -1.0000000000 D 3 1 28.4370504000 -1.0829567244 2 7.2772298000 0.5502349187 3 2.3111621000 -0.5567798939 D 1 1 0.8580943000 -1.0000000000 D 1 1 0.3376227000 -1.0000000000 F 2 1 1.2035685000 0.5557691438 2 0.4700000000 0.5557691438 G 1 1 0.7521100000 -1.0000000000 end; # Auxiliary basis set for element : Fe NewAuxGTO Fe S 12 1 22231.1675350000 0.0250262146 2 10088.6252560000 0.0090899755 3 4961.4420234000 0.0781781298 4 2333.9778892000 0.1167864369 5 1195.0581566000 0.2227976116 6 605.7548994000 0.2815212456 7 312.9849847000 0.2200578063 8 146.2270422000 -0.0017039612 9 73.1574429000 -0.0245781626 10 37.1905224000 0.2669577850 11 18.7270618000 0.1823680241 12 9.8648356000 -0.0827431303 S 1 1 4.9921254000 1.0000000000 S 1 1 2.5312760000 1.0000000000 S 1 1 1.2321766000 1.0000000000 S 1 1 0.6265715000 1.0000000000 S 1 1 0.3212932000 1.0000000000 S 1 1 0.1627967000 1.0000000000 S 1 1 0.0808724000 1.0000000000 P 1 1 19.0489263000 -1.0000000000 P 1 1 5.1364325000 -1.0000000000 P 1 1 1.3971534000 1.0000000000 P 1 1 0.3820476000 -1.0000000000 P 1 1 0.1046543000 1.0000000000 D 1 1 13.4494385000 -1.0000000000 D 1 1 4.6650265000 -1.0000000000 D 1 1 1.5953692000 -1.0000000000 D 1 1 0.5410331000 -1.0000000000 D 1 1 0.1829694000 1.0000000000 F 2 1 4.4300720000 -0.9315439665 2 0.6208564000 0.5301725327 F 1 1 0.0884909000 -1.0000000000 G 1 1 11.9744409000 -1.0000000000 G 1 1 3.6312678000 -1.0000000000 G 1 1 1.0943052000 -1.0000000000 end; ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 157 # of primitive gaussian functions ... 373 # of contracted shells ... 76 # of contracted basis functions ... 218 Highest angular momentum ... 3 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 164 # of primitive gaussian functions ... 478 # of contracted shells ... 104 # of contracted aux-basis functions ... 340 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 1.56 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-011 Primitive cut-off TCut ... 2.500e-012 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.000 sec) 2446 of 2926 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.001 sec) Shell pair data done in ( 0.002 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.196 sec ( 0.003 min) One electron matrix time ... 0.020 sec ( 0.000 min) = 10.2% Schwartz matrix evaluation time ... 0.149 sec ( 0.002 min) = 76.0% Two index repulsion integral time ... 0.003 sec ( 0.000 min) = 1.5% Cholesky decomposition of V ... 0.002 sec ( 0.000 min) = 1.0% ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... P86 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 340 General Settings: Integral files IntName .... fe3cl1no Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 4 Number of Electrons NEL .... 93 Basis Dimension Dim .... 218 Nuclear Repulsion ENuc .... 667.3109485814 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-011 Eh Primitive CutOff TCut .... 2.500e-012 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-008 Eh 1-El. energy change .... 1.000e-005 Eh DIIS Error TolErr .... 5.000e-007 Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.164e-004 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-008 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.013 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: fe3cl1no.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11862 ( 0.0 sec) # of grid points (after weights+screening) ... 11626 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 11626 Total number of batches ... 184 Average number of points per batch ... 63 Average number of grid points per atom ... 1938 Average number of shells per batch ... 43.65 (57.44%) Average number of basis functions per batch ... 134.27 (61.59%) Average number of large shells per batch ... 34.02 (77.93%) Average number of large basis fcns per batch ... 102.93 (76.66%) Maximum spatial batch extension ... 24.36, 30.38, 24.63 au Average spatial batch extension ... 4.33, 4.69, 4.60 au Time for grid setup = 0.111 sec ------------------------------------------------------------------------------ CPCM SOLVATION MODEL ------------------------------------------------------------------------------ CPCM parameters: Epsilon ... 80.4000 Refrac ... 1.3300 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for Cl used is 3.8739 Bohr (= 2.0500 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 324 GEPOL Volume ... 958.6880 GEPOL Surface-area ... 572.3353 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -2775.0789028617 0.000000000000 0.00000448 0.00000010 0.0000541 0.7000 1 -2775.0789028992 -0.000000037539 0.00000305 0.00000009 0.0000327 0.7000 ***Turning on DIIS*** 2 -2775.0789029187 -0.000000019483 0.00001649 0.00000034 0.0000226 0.0000 3 -2775.0789029218 -0.000000003068 0.00004278 0.00000055 0.0000345 0.0000 4 -2775.0789029694 -0.000000047656 0.00003541 0.00000044 0.0001727 0.0000 5 -2775.0789029600 0.000000009458 0.00000378 0.00000010 0.0000108 0.0000 6 -2775.0789029350 0.000000024948 0.00000148 0.00000003 0.0000066 0.0000 7 -2775.0789029340 0.000000000971 0.00000052 0.00000001 0.0000024 0.0000 8 -2775.0789029561 -0.000000022009 0.00000047 0.00000001 0.0000017 0.0000 ***DIIS convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 42278 ( 0.0 sec) # of grid points (after weights+screening) ... 41288 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 0.5 sec Total number of grid points ... 41288 Total number of batches ... 649 Average number of points per batch ... 63 Average number of grid points per atom ... 6881 Average number of shells per batch ... 38.98 (51.29%) Average number of basis functions per batch ... 119.23 (54.69%) Average number of large shells per batch ... 30.02 (77.01%) Average number of large basis fcns per batch ... 90.29 (75.73%) Maximum spatial batch extension ... 19.50, 21.48, 18.81 au Average spatial batch extension ... 3.10, 3.18, 3.24 au Final grid set up in 0.5 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.001270136 Integrated number of electrons ... 93.000027487 Previous integrated no of electrons ... 93.000341501 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2775.07763281 Eh -75513.70143 eV Components: Nuclear Repulsion : 667.31094858 Eh 18158.45407 eV Electronic Energy : -3442.38858139 Eh -93672.15550 eV One Electron Energy: -5178.86785722 Eh -140924.15884 eV Two Electron Energy: 1736.47927583 Eh 47252.00334 eV CPCM Dielectric : -0.08149646 Eh -2.21763 eV Virial components: Potential Energy : -5545.23793327 Eh -150893.59545 eV Kinetic Energy : 2770.16030046 Eh 75379.89402 eV Virial Ratio : 2.00177511 DFT components: N(Alpha) : 48.000014378724 electrons N(Beta) : 45.000013108186 electrons N(Total) : 93.000027486910 electrons E(X) : -152.258185973820 Eh E(C) : -4.203581200064 Eh E(XC) : -156.461767173885 Eh CPCM Solvation Model Properties: Surface-charge : 0.97194757 Charge-correction : -0.00379489 Eh -0.10326 eV Free-energy (cav+disp) : 0.00383270 Eh 0.10429 eV Corrected G(solv) : -2775.07759500 Eh -75513.70040 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.1582e-009 Tolerance : 1.0000e-008 Last MAX-Density change ... 8.9079e-007 Tolerance : 1.0000e-007 Last RMS-Density change ... 1.0842e-008 Tolerance : 5.0000e-009 Last DIIS Error ... 7.7559e-007 Tolerance : 5.0000e-007 **** THE GBW FILE WAS UPDATED (fe3cl1no.gbw) **** **** DENSITY FILE WAS UPDATED (fe3cl1no.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (fe3cl1no.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 4.054335 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.304335 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -254.855146 -6934.9611 1 1.0000 -100.672782 -2739.4457 2 1.0000 -100.672626 -2739.4414 3 1.0000 -100.672572 -2739.4400 4 1.0000 -29.626053 -806.1659 5 1.0000 -25.562126 -695.5808 6 1.0000 -25.562080 -695.5795 7 1.0000 -25.555360 -695.3967 8 1.0000 -18.881815 -513.8003 9 1.0000 -14.143982 -384.8773 10 1.0000 -9.138456 -248.6700 11 1.0000 -9.138361 -248.6675 12 1.0000 -9.138297 -248.6657 13 1.0000 -6.956944 -189.3081 14 1.0000 -6.956888 -189.3065 15 1.0000 -6.956834 -189.3051 16 1.0000 -6.954131 -189.2315 17 1.0000 -6.954025 -189.2286 18 1.0000 -6.953959 -189.2268 19 1.0000 -6.953310 -189.2092 20 1.0000 -6.953022 -189.2013 21 1.0000 -6.953015 -189.2012 22 1.0000 -3.383977 -92.0827 23 1.0000 -2.201026 -59.8930 24 1.0000 -2.201003 -59.8923 25 1.0000 -2.191229 -59.6264 26 1.0000 -1.131082 -30.7783 27 1.0000 -0.708257 -19.2727 28 1.0000 -0.700439 -19.0599 29 1.0000 -0.700403 -19.0589 30 1.0000 -0.636360 -17.3162 31 1.0000 -0.488689 -13.2979 32 1.0000 -0.452010 -12.2998 33 1.0000 -0.451998 -12.2995 34 1.0000 -0.340446 -9.2640 35 1.0000 -0.338969 -9.2238 36 1.0000 -0.338833 -9.2201 37 1.0000 -0.316514 -8.6128 38 1.0000 -0.316460 -8.6113 39 1.0000 -0.293662 -7.9910 40 1.0000 -0.278547 -7.5797 41 1.0000 -0.278522 -7.5790 42 1.0000 -0.254393 -6.9224 43 1.0000 -0.244820 -6.6619 44 1.0000 -0.244777 -6.6607 45 1.0000 -0.225169 -6.1272 46 1.0000 -0.225064 -6.1243 47 1.0000 -0.218646 -5.9497 48 0.0000 -0.125901 -3.4260 49 0.0000 -0.125877 -3.4253 50 0.0000 0.015673 0.4265 51 0.0000 0.097716 2.6590 52 0.0000 0.128690 3.5018 53 0.0000 0.130597 3.5537 54 0.0000 0.130819 3.5598 55 0.0000 0.180536 4.9126 56 0.0000 0.185000 5.0341 57 0.0000 0.185314 5.0427 58 0.0000 0.208880 5.6839 59 0.0000 0.209246 5.6939 60 0.0000 0.239314 6.5121 61 0.0000 0.289353 7.8737 62 0.0000 0.296359 8.0643 63 0.0000 0.296979 8.0812 64 0.0000 0.300078 8.1655 65 0.0000 0.315672 8.5899 66 0.0000 0.315910 8.5964 67 0.0000 0.326976 8.8975 68 0.0000 0.327195 8.9034 69 0.0000 0.346686 9.4338 70 0.0000 0.378325 10.2947 71 0.0000 0.391155 10.6439 72 0.0000 0.391239 10.6462 73 0.0000 0.399434 10.8692 74 0.0000 0.401240 10.9183 75 0.0000 0.401822 10.9341 76 0.0000 0.401883 10.9358 77 0.0000 0.405421 11.0321 78 0.0000 0.405461 11.0332 79 0.0000 0.472820 12.8661 80 0.0000 0.484525 13.1846 81 0.0000 0.484640 13.1877 82 0.0000 0.523913 14.2564 83 0.0000 0.524117 14.2619 84 0.0000 0.541434 14.7332 85 0.0000 0.565870 15.3981 86 0.0000 0.595504 16.2045 87 0.0000 0.596074 16.2200 88 0.0000 0.614819 16.7301 89 0.0000 0.683138 18.5891 90 0.0000 0.683901 18.6099 91 0.0000 0.717264 19.5177 92 0.0000 0.829517 22.5723 93 0.0000 0.829683 22.5768 94 0.0000 0.862619 23.4730 95 0.0000 0.863141 23.4873 96 0.0000 0.888739 24.1838 97 0.0000 0.946362 25.7518 98 0.0000 0.946678 25.7604 99 0.0000 0.947272 25.7766 100 0.0000 1.166030 31.7293 101 0.0000 1.166184 31.7335 102 0.0000 1.167425 31.7673 103 0.0000 1.237416 33.6718 104 0.0000 1.237706 33.6797 105 0.0000 1.412343 38.4318 106 0.0000 1.472212 40.0609 107 0.0000 1.472254 40.0621 108 0.0000 1.588976 43.2382 109 0.0000 1.589473 43.2518 110 0.0000 1.663322 45.2613 111 0.0000 1.676928 45.6315 112 0.0000 1.677419 45.6449 113 0.0000 1.700774 46.2804 114 0.0000 1.707635 46.4671 115 0.0000 1.732118 47.1333 116 0.0000 1.732486 47.1434 117 0.0000 1.790232 48.7147 118 0.0000 1.794640 48.8346 119 0.0000 1.796431 48.8834 120 0.0000 1.840320 50.0777 121 0.0000 1.840911 50.0937 122 0.0000 1.841043 50.0973 123 0.0000 1.854175 50.4547 124 0.0000 1.896105 51.5956 125 0.0000 1.897554 51.6351 126 0.0000 1.923538 52.3421 127 0.0000 1.923974 52.3540 128 0.0000 1.973499 53.7016 129 0.0000 1.996792 54.3355 130 0.0000 2.014278 54.8113 131 0.0000 2.014539 54.8184 132 0.0000 2.016704 54.8773 133 0.0000 2.025349 55.1125 134 0.0000 2.026393 55.1409 135 0.0000 2.026618 55.1471 136 0.0000 2.027330 55.1665 137 0.0000 2.029550 55.2269 138 0.0000 2.030169 55.2437 139 0.0000 2.031109 55.2693 140 0.0000 2.031256 55.2733 141 0.0000 2.045071 55.6492 142 0.0000 2.089120 56.8478 143 0.0000 2.089453 56.8569 144 0.0000 2.110683 57.4346 145 0.0000 2.110774 57.4371 146 0.0000 2.124519 57.8111 147 0.0000 2.153790 58.6076 148 0.0000 2.171232 59.0822 149 0.0000 2.171888 59.1001 150 0.0000 2.195828 59.7515 151 0.0000 2.197155 59.7876 152 0.0000 2.201965 59.9185 153 0.0000 2.208244 60.0894 154 0.0000 2.248840 61.1940 155 0.0000 2.251706 61.2720 156 0.0000 2.252162 61.2845 157 0.0000 2.328215 63.3540 158 0.0000 2.329772 63.3963 159 0.0000 2.349849 63.9426 160 0.0000 2.516366 68.4738 161 0.0000 2.521496 68.6134 162 0.0000 2.522492 68.6405 163 0.0000 2.666884 72.5696 164 0.0000 2.667223 72.5788 165 0.0000 2.936677 79.9110 166 0.0000 3.016011 82.0698 167 0.0000 3.406308 92.6904 168 0.0000 3.407352 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0.000110 0.001746 2O 1f+2 -0.000045 -0.000060 -0.000001 -0.000001 -0.000013 -0.000522 2O 1f-2 0.000050 -0.000055 -0.000000 0.000002 -0.000012 0.000006 2O 1f+3 -0.000008 -0.000004 0.000001 -0.000002 0.000001 -0.000013 2O 1f-3 -0.000002 0.000006 0.000007 0.000004 -0.000023 0.000009 3Cl 1s 0.001766 -0.004783 0.019021 0.009978 -0.002833 0.014676 3Cl 2s 0.001629 -0.004414 0.018213 0.008935 -0.003782 0.010988 3Cl 3s -0.010565 0.028623 -0.114761 -0.061168 0.016373 -0.091979 3Cl 4s 0.015491 -0.041934 0.165078 0.107238 0.009257 0.220676 3Cl 5s 0.022367 -0.060816 0.393446 0.057286 -0.286651 -0.239140 3Cl 1pz 0.005589 -0.014762 0.002352 -0.004872 -0.036155 0.023071 3Cl 1px 0.007842 0.003151 0.000019 0.000338 -0.000179 0.006672 3Cl 1py 0.013159 -0.035681 0.028026 0.051442 0.005910 0.028293 3Cl 2pz 0.002433 -0.006423 0.001497 -0.000746 -0.017120 0.010822 3Cl 2px 0.003544 0.001417 0.000008 0.000125 -0.000052 0.002920 3Cl 2py 0.005989 -0.016237 0.014413 0.023642 0.003060 0.015418 3Cl 3pz -0.006720 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-0.000423 0.000298 -0.000142 -0.000090 -0.000004 -0.001081 4Cl 1f-3 0.000510 0.000606 -0.001541 -0.000330 0.003144 0.001728 5Cl 1s -0.005035 0.000858 0.019049 0.009841 -0.003167 -0.009130 5Cl 2s -0.004641 0.000791 0.018253 0.008811 -0.003982 -0.006777 5Cl 3s 0.030126 -0.005133 -0.114917 -0.060326 0.018501 0.057265 5Cl 4s -0.044150 0.007529 0.164656 0.105709 0.003077 -0.138963 5Cl 5s -0.064243 0.010836 0.396842 0.056180 -0.274237 0.159352 5Cl 1pz -0.016997 0.002895 0.003405 -0.002962 -0.036845 -0.013757 5Cl 1px -0.031222 0.009605 0.024165 0.044238 0.004847 -0.034569 5Cl 1py 0.019803 0.004036 -0.014017 -0.025778 -0.004511 -0.024013 5Cl 2pz -0.007393 0.001254 0.002004 0.000061 -0.017412 -0.006409 5Cl 2px -0.014227 0.004364 0.012425 0.020356 0.002571 -0.016800 5Cl 2py 0.008969 0.001820 -0.007072 -0.011840 -0.002230 -0.009601 5Cl 3pz 0.020414 -0.003455 -0.006561 -0.002031 0.054253 0.019914 5Cl 3px 0.040183 -0.012321 -0.038739 -0.062715 -0.008192 0.053122 5Cl 3py -0.025331 -0.005134 0.022044 0.036493 0.006979 0.027940 5Cl 4pz 0.048019 -0.008238 -0.001803 0.029921 0.093575 0.033971 5Cl 4px 0.079605 -0.024650 -0.043489 -0.107557 -0.013510 0.075140 5Cl 4py -0.050687 -0.010554 0.025857 0.062597 0.013007 0.086343 5Cl 5pz 0.038211 -0.006415 -0.058968 -0.046483 0.280268 0.062043 5Cl 5px 0.100147 -0.028170 -0.195297 -0.278583 0.079004 0.219789 5Cl 5py -0.062426 -0.008663 0.112441 0.163112 -0.038468 0.101304 5Cl 1dz2 -0.003023 0.000520 0.002836 0.028117 -0.003228 -0.009239 5Cl 1dxz 0.003965 -0.001051 0.002705 -0.014042 0.044920 0.040747 5Cl 1dyz -0.002455 -0.000251 -0.001565 0.008158 -0.024233 0.017875 5Cl 1dx2y2 0.003464 -0.003152 -0.002117 -0.028156 -0.007342 0.045841 5Cl 1dxy -0.007199 -0.000240 0.003880 0.049926 0.015898 0.005946 5Cl 2dz2 -0.000175 0.000020 0.001618 0.033453 -0.003816 -0.004835 5Cl 2dxz -0.000413 -0.000845 0.014676 -0.012025 0.071726 0.056028 5Cl 2dyz -0.000104 -0.001588 -0.008364 0.006945 -0.038062 0.044739 5Cl 2dx2y2 0.002659 -0.003263 0.003457 -0.032991 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0.023101 0.106231 -0.009517 0Fe 2dz2 0.002108 0.015881 -0.001249 0.001496 0.000290 -0.000482 0Fe 2dxz 0.002040 -0.000743 -0.004940 0.046669 0.009566 -0.002397 0Fe 2dyz -0.000956 -0.003242 -0.045814 -0.004884 0.000103 -0.010198 0Fe 2dx2y2 -0.008294 -0.000218 -0.002286 -0.001255 -0.005958 -0.057417 0Fe 2dxy -0.054975 0.000118 0.000813 0.002146 0.056884 -0.005492 0Fe 3dz2 0.000825 0.302018 -0.024994 0.001161 0.004157 0.003101 0Fe 3dxz 0.051803 -0.011165 -0.006561 0.059650 0.115437 -0.012447 0Fe 3dyz 0.005443 -0.000453 -0.064792 -0.005978 -0.012244 -0.116091 0Fe 3dx2y2 -0.014756 -0.004609 -0.048614 -0.006316 -0.002434 0.000905 0Fe 3dxy -0.090258 -0.000036 -0.003942 0.051137 0.005133 0.001821 0Fe 4pz 0.037022 -1.733096 0.148296 -0.010759 0.030976 0.016208 0Fe 4px 0.886910 0.039150 0.093133 -0.910150 1.167022 -0.122882 0Fe 4py 0.126545 0.062919 0.901494 0.091499 -0.125179 -1.177908 0Fe 4dz2 -0.043595 0.336263 -0.054628 -0.063213 -0.021962 -0.011875 0Fe 4dxz -0.364662 -0.005167 0.164419 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0.010129 1N 1pz -0.003389 -0.130014 0.010687 -0.000942 -0.002710 -0.001435 1N 1px -0.156871 0.003239 0.006950 -0.067919 -0.114559 0.012563 1N 1py -0.022491 0.003496 0.067240 0.007667 0.012014 0.112830 1N 2pz -0.002767 -0.207731 0.015979 0.000478 -0.003683 -0.001448 1N 2px -0.185590 0.004763 0.000328 -0.007252 -0.142143 0.015310 1N 2py -0.026472 -0.003372 0.005596 0.001412 0.014797 0.139025 1N 3pz 0.024646 -4.613211 0.396253 0.009309 -0.000153 -0.014657 1N 3px -0.201588 0.103960 0.060619 -0.649628 -0.313553 0.035626 1N 3py -0.029399 0.004152 0.659290 0.069998 0.033476 0.314415 1N 1dz2 0.000391 -0.006843 0.000454 0.000006 0.000247 0.000030 1N 1dxz 0.006348 0.000304 -0.000028 -0.000219 0.007235 -0.000671 1N 1dyz 0.000986 -0.000069 0.000215 0.000019 -0.000850 -0.007052 1N 1dx2y2 0.000326 -0.000122 -0.001365 -0.000112 0.000327 0.004755 1N 1dxy 0.003137 -0.000009 -0.000145 0.001402 -0.004556 0.000596 1N 2dz2 0.001528 -0.063489 0.006601 0.000851 0.000266 -0.000041 1N 2dxz 0.009585 0.002100 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2O 1pz 0.002583 0.028597 -0.003668 -0.001425 -0.000317 -0.000724 2O 1px 0.036205 -0.000366 0.004824 -0.044653 0.001338 -0.000077 2O 1py 0.005117 0.004350 0.044698 0.004673 -0.000128 -0.001662 2O 2pz 0.001967 0.075766 -0.009356 -0.002489 -0.001392 -0.000971 2O 2px 0.014156 -0.001463 0.008826 -0.080975 -0.033770 0.003818 2O 2py 0.001950 0.007908 0.080928 0.008636 0.003569 0.033230 2O 3pz 0.012639 -1.864328 0.162108 0.014998 0.006060 -0.005633 2O 3px 0.135917 0.041488 -0.031197 0.257771 0.191365 -0.021167 2O 3py 0.019863 -0.044585 -0.256883 -0.027804 -0.020196 -0.190585 2O 1dz2 -0.000202 0.006538 -0.000613 -0.000184 -0.000152 0.000000 2O 1dxz -0.003784 -0.000239 0.000447 -0.003966 -0.003761 0.000414 2O 1dyz -0.000549 0.000477 0.003954 0.000431 0.000394 0.003717 2O 1dx2y2 0.000095 -0.000000 -0.000038 0.000085 0.000081 -0.000039 2O 1dxy -0.000012 -0.000010 -0.000084 -0.000072 -0.000066 -0.000077 2O 2dz2 -0.000091 -0.051026 0.004095 0.000498 -0.000382 -0.000273 2O 2dxz -0.010873 0.001896 -0.000992 0.007131 -0.008687 0.001194 2O 2dyz -0.001365 -0.001863 -0.007261 -0.000639 0.000692 0.008950 2O 2dx2y2 0.001225 -0.000253 -0.002871 -0.000411 0.001321 0.011000 2O 2dxy 0.006198 0.000015 -0.000163 0.003229 -0.011294 0.000907 2O 1f0 -0.000037 -0.002893 0.000173 -0.000047 -0.000128 -0.000056 2O 1f+1 -0.001755 0.000147 0.000079 -0.000891 -0.002061 0.000253 2O 1f-1 -0.000230 -0.000023 0.000898 0.000111 0.000194 0.002096 2O 1f+2 0.000142 -0.000018 -0.000213 0.000014 0.000146 0.000694 2O 1f-2 0.000469 -0.000001 -0.000050 0.000179 -0.000795 0.000003 2O 1f+3 0.000010 -0.000004 -0.000005 0.000001 -0.000009 0.000020 2O 1f-3 0.000011 0.000009 -0.000000 0.000005 -0.000023 -0.000010 3Cl 1s -0.002222 0.001838 -0.016091 -0.001592 0.001822 0.017430 3Cl 2s -0.001699 0.001233 -0.017298 -0.001724 0.001835 0.017546 3Cl 3s 0.013894 -0.011642 0.096914 0.009582 -0.011098 -0.106201 3Cl 4s -0.032309 0.029444 -0.070348 -0.006618 0.012200 0.117343 3Cl 5s 0.029228 0.017378 -0.958319 -0.097005 0.076773 0.729754 3Cl 1pz -0.003011 -0.024851 0.030000 0.002785 0.000978 0.014665 3Cl 1px 0.048414 0.000484 0.000841 -0.014005 -0.027851 0.002558 3Cl 1py -0.004235 -0.016703 0.009128 0.000904 -0.003324 -0.032669 3Cl 2pz -0.001446 -0.005222 0.012978 0.001209 0.000868 0.011088 3Cl 2px 0.021253 0.000101 0.000541 -0.007870 -0.014220 0.001252 3Cl 2py -0.002297 -0.008279 -0.000439 -0.000064 -0.000821 -0.008164 3Cl 3pz 0.004536 0.009233 -0.039787 -0.003709 -0.003289 -0.040680 3Cl 3px -0.064589 -0.000173 -0.001910 0.026678 0.046555 -0.004030 3Cl 3py 0.007554 0.026858 0.007614 0.000851 0.001664 0.016809 3Cl 4pz 0.006983 0.153726 -0.097220 -0.009062 0.004638 0.034347 3Cl 4px -0.142421 -0.003016 0.000254 0.014857 0.058437 -0.006368 3Cl 4py 0.005058 0.038302 -0.113733 -0.011586 0.022435 0.218253 3Cl 5pz 0.015986 -0.129030 -0.068052 -0.005288 -0.056685 -0.616609 3Cl 5px -0.253384 0.002538 -0.016796 0.193121 0.365661 -0.027447 3Cl 5py 0.036655 0.121797 0.860509 0.087296 -0.077581 -0.736353 3Cl 1dz2 -0.004328 -0.009636 -0.044208 -0.006211 -0.004244 -0.043752 3Cl 1dxz -0.042804 -0.000152 0.004905 -0.039626 0.010254 0.001476 3Cl 1dyz 0.006149 0.020175 -0.011370 0.000103 -0.006868 -0.073563 3Cl 1dx2y2 -0.003247 -0.036451 -0.038588 -0.002863 0.004913 0.047358 3Cl 1dxy -0.056561 -0.000444 -0.006327 0.064972 0.040773 -0.003106 3Cl 2dz2 -0.004856 -0.005788 -0.020381 -0.006178 -0.012453 -0.119099 3Cl 2dxz -0.080176 -0.001043 0.011419 -0.098519 0.002222 0.004617 3Cl 2dyz 0.006766 0.035548 -0.032074 -0.000902 -0.003308 -0.038983 3Cl 2dx2y2 0.002748 -0.082283 0.022499 0.004488 0.001233 0.010213 3Cl 2dxy -0.083297 -0.000694 -0.010776 0.109747 0.037681 -0.003476 3Cl 1f0 -0.000033 -0.001088 -0.001818 -0.000086 0.000508 0.004969 3Cl 1f+1 0.000912 0.000062 -0.000139 0.001873 -0.000232 -0.000078 3Cl 1f-1 -0.000199 0.001511 -0.003176 -0.000227 0.000364 0.002793 3Cl 1f+2 -0.000419 0.000126 -0.001027 -0.000077 0.000433 0.004659 3Cl 1f-2 0.002945 0.000018 -0.000272 0.002485 0.002212 -0.000250 3Cl 1f+3 0.001215 -0.000003 0.000289 -0.002701 0.002576 -0.000177 3Cl 1f-3 0.000803 -0.002940 0.004578 0.000528 -0.000363 -0.003943 4Cl 1s 0.013724 0.004019 0.009063 -0.012939 0.014123 -0.010196 4Cl 2s 0.010210 0.003604 0.009862 -0.014022 0.014173 -0.010269 4Cl 3s -0.086062 -0.024756 -0.054492 0.077836 -0.086080 0.062119 4Cl 4s 0.208084 0.038387 0.036148 -0.052942 0.096170 -0.068305 4Cl 5s -0.232429 0.148520 0.554486 -0.787163 0.587452 -0.428243 4Cl 1pz 0.020195 -0.028614 -0.014174 0.022642 0.012238 -0.009307 4Cl 1px -0.014631 0.014901 -0.003338 -0.010573 0.014084 -0.027974 4Cl 1py -0.028804 0.009389 0.011892 0.004198 0.027517 0.010263 4Cl 2pz 0.009373 -0.006849 -0.006842 0.009998 0.008982 -0.006773 4Cl 2px -0.008919 0.006721 -0.004445 -0.001850 0.001373 -0.009850 4Cl 2py -0.014032 0.004516 0.005047 0.004545 0.010687 0.007500 4Cl 3pz -0.029048 0.014154 0.021860 -0.030911 -0.032786 0.024657 4Cl 3px 0.030247 -0.020981 0.017941 0.001849 0.002285 0.027109 4Cl 3py 0.044444 -0.014399 -0.015249 -0.017779 -0.031081 -0.027207 4Cl 4pz -0.050967 0.166183 0.036360 -0.070932 0.024714 -0.017529 4Cl 4px 0.002503 -0.046349 -0.045192 0.086752 -0.132101 0.136247 4Cl 4py 0.061713 -0.025132 -0.043279 0.036635 -0.116699 0.018972 4Cl 5pz -0.088744 -0.121166 0.056401 -0.049959 -0.493691 0.368069 4Cl 5px 0.138589 0.005933 0.526066 -0.561066 0.620607 -0.233068 4Cl 5py 0.186344 -0.016459 0.120321 -0.455967 0.099614 -0.460242 4Cl 1dz2 0.015881 -0.003967 0.025882 -0.037055 -0.035731 0.025740 4Cl 1dxz 0.025051 -0.019815 -0.019545 -0.006103 0.055138 -0.034435 4Cl 1dyz 0.032842 -0.007688 0.025780 0.022744 0.022496 -0.027905 4Cl 1dx2y2 0.003949 0.011545 -0.060213 -0.016560 -0.040578 -0.013315 4Cl 1dxy -0.033906 0.028824 0.002517 0.048367 -0.020076 0.040192 4Cl 2dz2 0.009084 -0.004068 0.010066 -0.018482 -0.096767 0.069268 4Cl 2dxz 0.019635 -0.037521 -0.051703 -0.009042 0.029045 -0.019676 4Cl 2dyz 0.046293 -0.011588 0.061181 0.059839 0.010871 -0.011412 4Cl 2dx2y2 0.027952 0.035896 -0.077125 -0.062980 -0.023466 -0.022172 4Cl 2dxy -0.012921 0.076833 0.044845 0.020037 0.004280 0.020237 4Cl 1f0 0.000721 -0.000849 0.001232 -0.001531 0.004004 -0.002923 4Cl 1f+1 -0.001361 -0.001591 -0.000668 0.002662 -0.002037 0.001255 4Cl 1f-1 -0.001169 -0.001125 -0.002101 0.000148 -0.000973 0.000836 4Cl 1f+2 -0.002205 -0.000293 -0.001955 -0.000762 -0.002959 -0.000118 4Cl 1f-2 -0.001507 -0.000100 0.000505 0.001458 -0.002552 0.003289 4Cl 1f+3 -0.000600 0.000171 0.002104 0.001606 -0.001659 -0.002021 4Cl 1f-3 -0.004299 -0.003531 -0.002207 0.003699 -0.003099 0.002356 5Cl 1s -0.011800 0.003902 0.006235 0.014511 -0.015921 -0.007118 5Cl 2s -0.008862 0.003473 0.006784 0.015735 -0.015984 -0.007186 5Cl 3s 0.073924 -0.024056 -0.037492 -0.087286 0.097031 0.043351 5Cl 4s -0.176230 0.038020 0.024966 0.059099 -0.108142 -0.047077 5Cl 5s 0.182643 0.140616 0.380848 0.884432 -0.663399 -0.302451 5Cl 1pz -0.019084 -0.029067 -0.008906 -0.025741 -0.012981 -0.005410 5Cl 1px -0.003928 -0.013564 0.005890 -0.008717 0.020064 0.024867 5Cl 1py 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0.029383 -0.014994 -0.029009 -0.023995 5Cl 1dx2y2 -0.019373 0.010482 -0.063266 0.004405 0.034237 -0.022576 5Cl 1dxy -0.035385 -0.028953 -0.013291 0.047081 -0.026926 -0.034242 5Cl 2dz2 -0.006880 -0.001128 0.009824 0.020472 0.111121 0.048549 5Cl 2dxz 0.005849 0.039335 0.048247 0.002401 0.025027 0.008442 5Cl 2dyz -0.063920 -0.014592 0.069858 -0.045443 -0.012764 -0.009246 5Cl 2dx2y2 -0.046644 0.033424 -0.090921 0.046264 0.017131 -0.027446 5Cl 2dxy -0.019867 -0.076761 -0.050376 0.011387 0.000466 -0.020261 5Cl 1f0 -0.000653 -0.000689 0.000888 0.002004 -0.004734 -0.002115 5Cl 1f+1 -0.000826 0.001621 -0.000120 0.002585 -0.001585 -0.000659 5Cl 1f-1 0.001189 -0.001111 -0.002063 -0.000500 0.000905 0.000424 5Cl 1f+2 0.002743 -0.000416 -0.001938 0.000069 0.003034 -0.000823 5Cl 1f-2 -0.001040 0.000357 -0.000579 0.001531 -0.003424 -0.002808 5Cl 1f+3 -0.000704 -0.000249 -0.002494 0.001111 -0.001017 0.002285 5Cl 1f-3 0.003705 -0.003505 -0.001419 -0.004037 0.003367 0.001512 60 61 62 63 64 65 0.23931 0.28935 0.29636 0.29698 0.30008 0.31567 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.007401 -0.001561 0.000148 0.000067 0.004726 -0.000007 0Fe 2s -0.029239 -0.007581 -0.000612 -0.000200 -0.014609 0.000020 0Fe 3s 0.049368 -0.033898 0.000946 0.000558 0.038485 -0.000067 0Fe 4s 0.161469 0.144840 0.003616 0.000633 0.051599 -0.000034 0Fe 5s -1.673084 -2.839814 -0.070259 -0.012366 -1.018764 -0.000132 0Fe 6s -0.082837 -0.133329 0.006580 0.003676 0.223021 0.000248 0Fe 1pz 0.052436 0.014479 -0.000075 -0.000119 -0.011377 0.000379 0Fe 1px -0.001122 -0.000291 -0.000156 0.002263 0.000237 0.015612 0Fe 1py 0.000767 0.000374 -0.002399 -0.000174 -0.000015 -0.000817 0Fe 2pz -0.146673 -0.039901 0.000215 0.000286 0.032132 -0.001049 0Fe 2px 0.003135 0.000798 0.000605 -0.008838 -0.000635 -0.042846 0Fe 2py -0.002160 -0.001054 0.009201 0.000671 -0.000040 0.002247 0Fe 3pz -0.121386 -0.036941 -0.000349 0.000347 0.006465 -0.000712 0Fe 3px 0.002612 0.000772 -0.000712 0.011485 -0.000342 -0.033281 0Fe 3py -0.001614 -0.000737 -0.011180 -0.000847 0.000419 0.001708 0Fe 1dz2 -0.054550 -0.069373 -0.001700 -0.001290 -0.012318 0.000448 0Fe 1dxz 0.001970 0.002454 0.001920 -0.028750 0.000711 0.010964 0Fe 1dyz -0.000346 -0.000898 0.029408 0.002403 -0.000338 -0.001846 0Fe 1dx2y2 0.000628 -0.000230 -0.013695 -0.000368 0.000732 0.002778 0Fe 1dxy 0.000012 0.000006 -0.001471 0.014368 -0.000243 -0.066155 0Fe 2dz2 -0.007979 -0.037272 -0.000679 -0.000805 0.005054 -0.000082 0Fe 2dxz 0.000267 0.001321 0.001488 -0.021858 -0.000017 -0.002790 0Fe 2dyz 0.000328 -0.000271 0.022598 0.001841 0.000334 -0.001170 0Fe 2dx2y2 0.000399 -0.000333 -0.010374 -0.000302 0.000718 0.003123 0Fe 2dxy 0.000016 0.000020 -0.001100 0.011087 -0.000247 -0.067450 0Fe 3dz2 -0.221055 -0.052241 -0.004579 -0.000235 -0.172557 0.000341 0Fe 3dxz 0.008144 0.001915 -0.002356 0.047849 0.005897 0.004755 0Fe 3dyz -0.004812 -0.002088 -0.047624 -0.004668 -0.004622 0.004208 0Fe 3dx2y2 -0.000207 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2O 1dz2 0.006446 -0.008168 -0.000350 -0.000042 -0.009804 -0.000053 2O 1dxz -0.000240 0.000321 -0.000143 0.002213 0.000351 -0.001766 2O 1dyz 0.000106 -0.000159 -0.002230 -0.000159 -0.000110 0.000086 2O 1dx2y2 0.000002 -0.000003 -0.000043 -0.000052 -0.000001 0.000048 2O 1dxy -0.000002 0.000004 0.000044 0.000101 0.000001 -0.000247 2O 2dz2 -0.007313 0.024020 0.001286 0.000386 0.017895 -0.000033 2O 2dxz 0.000350 -0.000888 -0.000531 0.004449 -0.000700 -0.002210 2O 2dyz -0.000206 0.000381 -0.004832 -0.000188 0.000346 0.000016 2O 2dx2y2 -0.000060 0.000042 -0.006595 -0.000519 0.000226 0.000250 2O 2dxy 0.000011 -0.000001 -0.000337 0.006754 -0.000099 -0.004596 2O 1f0 -0.000377 0.001907 0.000075 -0.000059 0.001913 0.000040 2O 1f+1 0.000035 -0.000097 0.000080 -0.001352 -0.000080 0.000662 2O 1f-1 -0.000025 0.000010 0.001319 0.000102 -0.000017 -0.000029 2O 1f+2 -0.000003 0.000004 -0.000274 0.000032 0.000009 -0.000026 2O 1f-2 0.000002 -0.000002 -0.000063 0.000219 -0.000003 0.000060 2O 1f+3 -0.000002 0.000001 -0.000008 0.000006 0.000001 -0.000001 2O 1f-3 -0.000012 0.000058 0.000007 0.000007 0.000036 0.000002 3Cl 1s -0.002633 0.002782 -0.012794 -0.000834 0.002149 -0.000310 3Cl 2s -0.004280 0.003637 -0.007166 -0.000478 0.000357 -0.000207 3Cl 3s 0.014685 -0.016453 0.083236 0.005418 -0.014669 0.001991 3Cl 4s 0.039587 0.004873 -0.258456 -0.016551 0.065657 -0.006009 3Cl 5s -0.413764 0.108724 0.017892 -0.000377 -0.063114 0.011529 3Cl 1pz -0.003697 -0.052942 -0.031867 -0.004536 -0.038049 0.001171 3Cl 1px 0.000133 0.000959 0.006855 -0.088208 0.001901 -0.076402 3Cl 1py 0.028238 -0.053695 -0.034206 -0.001341 0.070419 0.002529 3Cl 2pz 0.001089 -0.009543 -0.007148 -0.000918 -0.007120 0.000320 3Cl 2px -0.000000 0.000177 0.001300 -0.016415 0.000355 -0.012678 3Cl 2py 0.008606 -0.010749 -0.007686 -0.000309 0.015245 0.000362 3Cl 3pz -0.006400 0.013928 0.014132 0.001657 0.012059 -0.000735 3Cl 3px 0.000073 -0.000265 -0.002161 0.026641 -0.000576 0.016991 3Cl 3py -0.021953 0.017628 0.014539 0.000568 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0.040646 0.054436 0.012218 -0.021668 4Cl 1dx2y2 0.003163 -0.012757 0.021537 -0.010336 0.025390 0.051223 4Cl 1dxy 0.005304 -0.018850 0.012059 -0.030899 0.044577 -0.016765 4Cl 2dz2 -0.143736 -0.054000 -0.062209 0.085194 0.116423 -0.091725 4Cl 2dxz 0.060667 0.095498 -0.111756 -0.000517 0.032656 -0.016757 4Cl 2dyz 0.027722 0.050008 0.115697 0.124654 0.020400 -0.034266 4Cl 2dx2y2 -0.024442 -0.016075 -0.001136 -0.048308 0.049371 0.116592 4Cl 2dxy -0.039246 -0.021812 0.047822 -0.043242 0.084668 -0.088104 4Cl 1f0 -0.001371 -0.002414 0.001798 -0.002622 -0.000999 -0.000518 4Cl 1f+1 -0.003565 -0.000582 -0.000202 0.001817 0.003512 -0.002014 4Cl 1f-1 -0.002028 -0.000425 -0.001632 -0.000280 0.002068 -0.000129 4Cl 1f+2 0.002025 0.001184 -0.002128 -0.002011 -0.000501 0.000839 4Cl 1f-2 0.003057 0.001949 0.001699 0.000369 -0.000536 0.002616 4Cl 1f+3 0.000108 0.000149 0.001729 0.001309 -0.000133 -0.003378 4Cl 1f-3 0.003098 0.001564 -0.000729 0.000930 -0.002524 0.003669 5Cl 1s -0.002541 0.002524 0.005819 0.011381 0.001350 0.005215 5Cl 2s -0.004193 0.003469 0.003252 0.006339 -0.000124 0.003558 5Cl 3s 0.014115 -0.014795 -0.037862 -0.074075 -0.009492 -0.033500 5Cl 4s 0.040522 0.000266 0.117750 0.230757 0.050346 0.100452 5Cl 5s -0.410852 0.108816 -0.010561 -0.014204 -0.065643 -0.203586 5Cl 1pz -0.002802 -0.056106 0.012423 0.028749 -0.039350 -0.050154 5Cl 1px 0.024456 -0.044768 0.054239 0.008603 0.060842 -0.055462 5Cl 1py -0.014380 0.024549 0.060785 -0.049958 -0.036820 -0.008205 5Cl 2pz 0.001411 -0.010092 0.002803 0.006360 -0.007363 -0.010378 5Cl 2px 0.007334 -0.008983 0.010741 0.002542 0.013209 -0.008562 5Cl 2py -0.004281 0.004912 0.011000 -0.009758 -0.007789 -0.001777 5Cl 3pz -0.007475 0.014545 -0.005587 -0.012390 0.012202 0.019082 5Cl 3px -0.018487 0.014861 -0.018418 -0.005659 -0.025675 0.008742 5Cl 3py 0.010826 -0.008144 -0.017189 0.016619 0.014869 0.003989 5Cl 4pz 0.040254 0.398153 -0.083613 -0.194591 0.268964 0.346411 5Cl 4px -0.140903 0.313872 -0.374364 -0.063122 -0.405477 0.418948 5Cl 4py 0.082490 -0.172255 -0.418309 0.346351 0.246376 0.045701 5Cl 5pz 0.079186 -0.567032 0.126432 0.294550 -0.428108 -0.490432 5Cl 5px 0.369689 -0.464905 0.517319 0.061963 0.559932 -0.517920 5Cl 5py -0.212711 0.257492 0.601917 -0.474836 -0.339880 -0.058981 5Cl 1dz2 -0.070600 -0.023372 -0.015166 -0.031181 0.018079 0.027327 5Cl 1dxz -0.008529 -0.052268 0.049905 0.021063 -0.023007 -0.029966 5Cl 1dyz 0.004996 0.029291 0.047108 -0.049494 0.011880 0.021568 5Cl 1dx2y2 0.003625 -0.010482 0.017781 0.012786 0.025690 -0.043452 5Cl 1dxy -0.005618 0.017489 -0.009703 -0.031376 -0.044780 -0.012737 5Cl 2dz2 -0.148282 -0.061752 -0.041520 -0.088688 0.115790 0.094654 5Cl 2dxz -0.050992 -0.091844 0.114772 0.022846 -0.039463 -0.030961 5Cl 2dyz 0.029566 0.050772 0.129037 -0.109059 0.020073 0.030248 5Cl 2dx2y2 -0.021782 -0.012090 -0.012935 0.047616 0.048969 -0.095920 5Cl 2dxy 0.038244 0.019557 -0.046762 -0.047238 -0.085480 -0.078530 5Cl 1f0 -0.000947 -0.002266 0.001428 0.002960 -0.001438 0.000330 5Cl 1f+1 0.003824 0.000925 -0.000352 0.001560 -0.003404 -0.002109 5Cl 1f-1 -0.002261 -0.000575 -0.001799 0.000118 0.002089 0.000473 5Cl 1f+2 0.001741 0.001120 -0.002306 0.001513 -0.000395 -0.000712 5Cl 1f-2 -0.003102 -0.001955 -0.001577 0.000101 0.000495 0.002888 5Cl 1f+3 0.000005 -0.000101 -0.002036 0.001139 0.000004 -0.002917 5Cl 1f-3 0.002934 0.001456 -0.000677 -0.001087 -0.002520 -0.003725 66 67 68 69 70 71 0.31591 0.32698 0.32719 0.34669 0.37832 0.39115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000052 0.000013 -0.000032 -0.000006 0.003318 0.000021 0Fe 2s -0.000101 -0.000062 0.000209 0.000028 -0.009647 -0.000056 0Fe 3s 0.000530 0.000076 -0.000074 -0.000036 0.028111 0.000191 0Fe 4s -0.000068 0.000437 -0.001530 -0.000170 0.016261 0.000232 0Fe 5s -0.004032 -0.008041 0.018716 0.002337 1.484379 -0.017380 0Fe 6s -0.001283 -0.000855 0.000773 0.000348 -0.187804 -0.000493 0Fe 1pz -0.000300 0.000412 -0.000351 -0.000023 0.007839 0.000857 0Fe 1px 0.000765 0.015580 0.001849 -0.000060 -0.000046 0.029077 0Fe 1py 0.015851 -0.001767 0.015532 -0.000021 0.000544 -0.006307 0Fe 2pz 0.000839 -0.001199 0.001034 0.000074 -0.021033 -0.002646 0Fe 2px -0.002092 -0.045091 -0.005357 0.000233 0.000087 -0.089152 0Fe 2py -0.043574 0.005117 -0.044998 0.000055 -0.001635 0.019323 0Fe 3pz 0.000425 -0.000456 0.000403 -0.000026 -0.033362 0.000700 0Fe 3px -0.001666 -0.016728 -0.001941 -0.000529 0.000678 0.014323 0Fe 3py -0.033171 0.001884 -0.016311 0.000072 -0.000159 -0.002957 0Fe 1dz2 0.000233 0.002292 -0.000215 0.000057 -0.046517 0.002258 0Fe 1dxz -0.000981 0.060830 0.007325 0.000196 0.002037 0.040918 0Fe 1dyz 0.010213 -0.007245 0.061016 -0.000184 -0.000276 -0.008824 0Fe 1dx2y2 -0.066169 -0.001675 0.001013 0.000090 0.000319 -0.003281 0Fe 1dxy -0.003238 0.002021 -0.000965 -0.000146 -0.000031 0.013302 0Fe 2dz2 0.000599 0.002449 -0.000642 0.000030 -0.023845 0.001756 0Fe 2dxz -0.001743 0.062189 0.007545 0.000028 0.001108 0.034130 0Fe 2dyz 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0.000007 0.003409 -0.008641 1N 2pz 0.002031 0.002593 -0.007041 -0.000248 0.918440 0.000355 1N 2px -0.008118 0.097491 0.011791 0.001727 -0.018767 0.237414 1N 2py -0.145584 -0.011865 0.100182 -0.000029 0.014562 -0.051372 1N 3pz 0.007053 -0.000202 -0.016885 -0.002393 -1.932093 0.012597 1N 3px 0.024657 -0.398521 -0.047458 -0.004651 0.038665 -0.382781 1N 3py 0.439329 0.048418 -0.408244 0.000147 -0.028895 0.083452 1N 1dz2 -0.000086 0.000125 0.000197 0.000038 -0.016328 -0.000026 1N 1dxz 0.000026 0.005423 0.000633 0.000010 0.000664 0.002098 1N 1dyz 0.000220 -0.000652 0.005416 -0.000010 -0.000303 -0.000447 1N 1dx2y2 0.001835 -0.000059 -0.000422 -0.000004 -0.000002 -0.000142 1N 1dxy 0.000085 -0.000238 -0.000144 -0.000017 0.000012 0.000580 1N 2dz2 -0.000289 -0.001549 0.001784 -0.000033 -0.203353 -0.001638 1N 2dxz 0.001054 -0.048727 -0.005998 -0.000351 0.007495 -0.046384 1N 2dyz 0.032806 0.005838 -0.049163 0.000077 -0.004981 0.009304 1N 2dx2y2 -0.043798 0.001354 -0.003444 0.000090 -0.000537 0.009472 1N 2dxy -0.002692 -0.005400 0.000518 0.000019 -0.000135 -0.040530 1N 1f0 0.000083 0.000026 -0.000257 -0.000008 0.036351 0.000311 1N 1f+1 -0.000174 0.000523 0.000064 0.000037 -0.001940 0.007471 1N 1f-1 -0.001686 -0.000070 0.000532 0.000002 0.001155 -0.001627 1N 1f+2 -0.002260 0.000003 -0.000310 -0.000013 -0.000001 -0.000013 1N 1f-2 -0.000041 -0.000299 -0.000063 -0.000005 -0.000027 -0.000782 1N 1f+3 -0.000060 -0.000024 -0.000012 0.000601 0.000006 -0.000038 1N 1f-3 -0.000001 -0.000007 0.000011 -0.000004 -0.000718 -0.000024 2O 1s -0.000014 -0.000047 0.000241 0.000015 -0.009874 0.000081 2O 2s -0.000039 -0.000114 0.000553 0.000034 -0.020416 0.000187 2O 3s 0.000156 0.000249 -0.000282 -0.000030 -0.061443 0.000095 2O 4s -0.000958 -0.000464 -0.003550 -0.000053 0.465644 -0.003131 2O 5s 0.008589 0.006457 -0.020341 -0.001776 -0.375064 0.012111 2O 1pz 0.000002 0.000926 0.000262 0.000124 0.034841 0.003700 2O 1px -0.000848 0.053520 0.006359 0.000600 0.000569 0.227015 2O 1py -0.013787 -0.006388 0.054097 -0.000091 0.003591 -0.048953 2O 2pz 0.000161 0.000997 -0.001178 0.000170 0.305405 0.006995 2O 2px -0.001476 0.079462 0.009460 0.001005 -0.004462 0.428684 2O 2py -0.025478 -0.009537 0.080403 -0.000140 0.009637 -0.092328 2O 3pz 0.003794 0.002121 -0.017664 -0.001674 1.044529 -0.018407 2O 3px 0.000301 -0.093086 -0.010574 -0.001261 -0.027466 -0.839004 2O 3py 0.006441 0.011305 -0.093475 0.000244 0.000774 0.180341 2O 1dz2 -0.000013 0.000051 0.000230 0.000026 -0.028339 0.000461 2O 1dxz -0.000108 0.002442 0.000279 0.000029 0.001152 0.008772 2O 1dyz -0.001813 -0.000299 0.002469 -0.000003 -0.000452 -0.001887 2O 1dx2y2 -0.000201 -0.000043 -0.000105 0.000000 -0.000013 -0.000143 2O 1dxy 0.000029 -0.000038 -0.000060 0.000001 0.000010 0.000014 2O 2dz2 0.000130 -0.000480 -0.000926 -0.000051 0.107112 -0.000462 2O 2dxz -0.000187 -0.011887 -0.001418 -0.000031 -0.004242 -0.008841 2O 2dyz -0.002490 0.001375 -0.011925 0.000025 0.002051 0.001825 2O 2dx2y2 -0.004643 0.000431 -0.001460 0.000006 -0.000051 0.001593 2O 2dxy -0.000159 -0.001864 0.000074 -0.000029 -0.000083 -0.006665 2O 1f0 -0.000007 -0.000102 -0.000080 -0.000005 0.014811 -0.000138 2O 1f+1 0.000045 -0.001747 -0.000208 -0.000012 -0.000829 -0.001236 2O 1f-1 0.000663 0.000205 -0.001767 0.000002 0.000412 0.000266 2O 1f+2 0.000026 0.000071 -0.000071 -0.000001 0.000009 0.000054 2O 1f-2 -0.000020 -0.000150 0.000047 -0.000003 -0.000014 -0.000106 2O 1f+3 0.000001 0.000001 -0.000002 0.000032 -0.000001 0.000009 2O 1f-3 0.000000 -0.000004 -0.000001 -0.000000 -0.000032 -0.000001 3Cl 1s 0.005707 -0.000729 0.006599 -0.000012 0.004701 0.000058 3Cl 2s 0.003891 -0.000459 0.004145 -0.000008 0.002844 0.000113 3Cl 3s -0.036664 0.004716 -0.042681 0.000078 -0.030696 -0.000337 3Cl 4s 0.110301 -0.014252 0.129276 -0.000236 0.099517 -0.000613 3Cl 5s -0.229844 0.015177 -0.138276 0.000364 -0.100897 0.020937 3Cl 1pz -0.053853 -0.008768 0.073855 0.001387 0.034865 0.016456 3Cl 1px -0.002663 0.007745 -0.000647 0.068118 -0.000576 0.025330 3Cl 1py -0.051453 0.007788 -0.067405 -0.000066 0.003551 0.003655 3Cl 2pz -0.011374 -0.001247 0.010695 0.000206 0.009828 0.004005 3Cl 2px -0.000407 0.002954 0.000100 0.010263 -0.000173 0.005453 3Cl 2py -0.007747 0.001256 -0.010911 0.000002 0.001780 0.001278 3Cl 3pz 0.021501 0.001153 -0.010432 -0.000249 -0.025638 -0.009519 3Cl 3px 0.000460 -0.008323 -0.000697 -0.011848 0.000468 -0.011305 3Cl 3py 0.006983 -0.001595 0.013929 -0.000019 -0.005786 -0.003560 3Cl 4pz 0.369123 0.064955 -0.546166 -0.010093 -0.206965 -0.105148 3Cl 4px 0.019235 -0.043654 0.006325 -0.498893 0.003276 -0.175395 3Cl 4py 0.396720 -0.057240 0.495600 0.000482 -0.012289 -0.022482 3Cl 5pz -0.526265 -0.092162 0.791215 0.012917 0.302062 0.120271 3Cl 5px -0.022562 0.141829 0.000004 0.639333 -0.004457 0.308414 3Cl 5py -0.490342 0.076417 -0.661857 -0.000565 0.030125 0.029478 3Cl 1dz2 0.035148 -0.009027 0.081504 0.000202 -0.059644 -0.006203 3Cl 1dxz -0.000479 0.014927 -0.000202 0.011180 0.002242 -0.025068 3Cl 1dyz -0.038099 -0.011063 0.090150 0.002006 0.015994 -0.003095 3Cl 1dx2y2 0.013228 -0.004881 0.037758 0.000123 0.009165 0.003897 3Cl 1dxy -0.003761 -0.015360 -0.003656 0.102856 -0.000135 0.030676 3Cl 2dz2 0.114878 -0.020270 0.189285 0.000693 -0.178082 -0.010192 3Cl 2dxz -0.003081 0.050295 0.001282 0.033089 0.006552 -0.085682 3Cl 2dyz -0.038547 -0.032474 0.257770 0.006040 0.023220 -0.008135 3Cl 2dx2y2 -0.021359 -0.010356 0.072778 0.000456 0.023849 0.018077 3Cl 2dxy -0.011445 -0.093398 -0.016081 0.314687 -0.000024 0.066527 3Cl 1f0 0.000506 -0.000467 0.003544 0.000086 0.000683 -0.000459 3Cl 1f+1 -0.000004 -0.001078 -0.000163 0.002080 -0.000019 -0.000978 3Cl 1f-1 -0.002281 0.000371 -0.003168 -0.000059 0.003503 -0.000401 3Cl 1f+2 0.003163 -0.000622 0.004692 0.000050 0.000252 -0.000445 3Cl 1f-2 0.000236 -0.000092 0.000095 -0.001999 -0.000083 0.002761 3Cl 1f+3 0.000345 0.004647 0.000664 -0.005561 -0.000000 0.001652 3Cl 1f-3 -0.004449 0.000117 -0.001467 -0.000021 -0.000770 0.000728 4Cl 1s -0.003164 -0.005453 -0.004074 0.000101 0.004604 0.000113 4Cl 2s -0.002152 -0.003422 -0.002551 0.000051 0.002803 0.000343 4Cl 3s 0.020324 0.035274 0.026352 -0.000658 -0.030052 -0.000599 4Cl 4s -0.060916 -0.106884 -0.079852 0.001932 0.097158 -0.003704 4Cl 5s 0.125087 0.115404 0.084298 -0.000573 -0.096000 0.071977 4Cl 1pz 0.030964 -0.058378 -0.042997 -0.001631 0.036393 0.055860 4Cl 1px 0.006483 -0.044074 -0.037453 -0.033863 -0.004236 -0.003404 4Cl 1py -0.068799 -0.032956 -0.014542 0.058790 -0.001161 -0.020780 4Cl 2pz 0.006501 -0.008560 -0.006318 -0.000316 0.010200 0.013771 4Cl 2px 0.001544 -0.006682 -0.006768 -0.005255 -0.001806 -0.002218 4Cl 2py -0.011106 -0.006112 -0.001051 0.008820 -0.000695 -0.005288 4Cl 3pz -0.012123 0.008331 0.006180 0.000519 -0.026474 -0.032955 4Cl 3px -0.003714 0.007176 0.010442 0.006270 0.005662 0.007476 4Cl 3py 0.013840 0.009938 -0.002077 -0.010147 0.002407 0.012511 4Cl 4pz -0.212935 0.432261 0.318488 0.011590 -0.216850 -0.355253 4Cl 4px -0.032892 0.328502 0.270402 0.247805 0.018179 0.014156 4Cl 4py 0.499739 0.235894 0.116893 -0.430470 0.002525 0.139216 4Cl 5pz 0.301431 -0.624812 -0.463079 -0.015917 0.312670 0.400058 4Cl 5px 0.040115 -0.413225 -0.394285 -0.316685 -0.036284 0.007454 4Cl 5py -0.618602 -0.358395 -0.098179 0.550724 -0.008873 -0.231055 4Cl 1dz2 -0.018746 -0.065799 -0.049103 -0.000483 -0.060308 -0.019667 4Cl 1dxz -0.024943 0.067634 0.040623 -0.003656 -0.011813 0.005131 4Cl 1dyz -0.002895 0.026876 0.035190 0.011071 -0.009462 0.017983 4Cl 1dx2y2 -0.065342 0.021537 0.000198 0.089191 -0.004118 -0.025102 4Cl 1dxy 0.046176 0.022998 0.024730 -0.051376 -0.008368 -0.000350 4Cl 2dz2 -0.061198 -0.152680 -0.114880 -0.001023 -0.179103 -0.029168 4Cl 2dxz -0.037060 0.196226 0.112564 -0.011340 -0.013785 0.007324 4Cl 2dyz 0.010167 0.075251 0.106770 0.032290 -0.016294 0.057763 4Cl 2dx2y2 -0.199770 0.071588 -0.045263 0.273631 -0.011678 -0.071081 4Cl 2dxy 0.101184 0.026019 0.072758 -0.157154 -0.022309 -0.029002 4Cl 1f0 -0.000236 -0.003017 -0.002155 -0.000081 0.000587 -0.001422 4Cl 1f+1 -0.000249 -0.002555 -0.001208 -0.001056 -0.002957 0.001079 4Cl 1f-1 -0.001573 -0.000775 -0.001707 0.001564 -0.001725 0.001497 4Cl 1f+2 0.001947 0.002058 0.001378 -0.001767 0.000076 -0.000744 4Cl 1f-2 0.000787 0.003403 0.002461 0.001019 -0.000197 0.002296 4Cl 1f+3 0.005365 -0.002666 0.003734 -0.005636 -0.000038 -0.001082 4Cl 1f-3 0.002500 0.001141 0.000877 -0.000139 -0.000698 0.002434 5Cl 1s -0.002727 0.006177 -0.002687 -0.000096 0.004544 -0.000264 5Cl 2s -0.001853 0.003879 -0.001686 -0.000051 0.002768 -0.000510 5Cl 3s 0.017517 -0.039956 0.017384 0.000622 -0.029659 0.001546 5Cl 4s -0.052443 0.121106 -0.052679 -0.001759 0.095937 0.002264 5Cl 5s 0.106214 -0.130745 0.055717 0.000067 -0.095716 -0.090725 5Cl 1pz 0.025227 0.064539 -0.027050 0.000293 0.035764 -0.071828 5Cl 1px -0.013270 -0.054338 0.027324 -0.034175 0.002653 -0.008602 5Cl 1py -0.070241 0.034882 -0.006902 -0.058427 -0.001084 0.014288 5Cl 2pz 0.005274 0.009445 -0.003930 0.000071 0.010056 -0.017784 5Cl 2px -0.002689 -0.008561 0.005239 -0.005320 0.001334 -0.003682 5Cl 2py -0.011323 0.006148 0.000307 -0.008715 -0.000646 0.004129 5Cl 3pz -0.009848 -0.009106 0.003684 -0.000187 -0.026188 0.042723 5Cl 3px 0.005179 0.010026 -0.008765 0.006381 -0.004403 0.011115 5Cl 3py 0.014165 -0.009147 -0.004199 0.009909 0.002277 -0.010579 5Cl 4pz -0.173728 -0.478069 0.200785 -0.001811 -0.212550 0.456108 5Cl 4px 0.083064 0.402557 -0.195044 0.250044 -0.008906 0.049021 5Cl 4py 0.509198 -0.252780 0.061966 0.428143 0.002059 -0.092785 5Cl 5pz 0.245944 0.694210 -0.292216 0.003530 0.308593 -0.512495 5Cl 5px -0.103567 -0.522422 0.299888 -0.319818 0.022978 -0.056528 5Cl 5py -0.631086 0.366762 -0.016366 -0.547937 -0.007754 0.145209 5Cl 1dz2 -0.014739 0.080599 -0.034301 0.000326 -0.058922 0.026514 5Cl 1dxz 0.020002 0.068279 -0.021391 -0.007452 0.015772 0.012221 5Cl 1dyz -0.002511 -0.033444 0.027147 -0.013402 -0.009384 -0.012823 5Cl 1dx2y2 -0.071307 -0.024437 -0.004217 -0.089186 -0.004633 0.016324 5Cl 1dxy -0.047319 0.029432 -0.020121 -0.049895 0.008917 -0.008301 5Cl 2dz2 -0.050338 0.190628 -0.081341 0.000279 -0.176906 0.040688 5Cl 2dxz 0.028562 0.199831 -0.060242 -0.022846 0.025650 0.032264 5Cl 2dyz 0.009234 -0.096796 0.083316 -0.039707 -0.016060 -0.039375 5Cl 2dx2y2 -0.212364 -0.069506 -0.059185 -0.273367 -0.012434 0.056038 5Cl 2dxy -0.108959 0.046090 -0.068451 -0.152772 0.023116 -0.053331 5Cl 1f0 -0.000250 0.003008 -0.001295 -0.000050 0.000905 0.001964 5Cl 1f+1 0.000215 -0.003315 0.000807 -0.000936 0.002873 0.001462 5Cl 1f-1 -0.001580 0.001449 -0.001615 -0.001463 -0.001731 -0.001227 5Cl 1f+2 0.002215 -0.001848 0.000999 0.002183 -0.000084 -0.000488 5Cl 1f-2 -0.000600 0.003868 -0.001537 0.001097 0.000334 0.002451 5Cl 1f+3 -0.005498 -0.001807 -0.004243 -0.005461 0.000031 -0.000543 5Cl 1f-3 0.002175 -0.001021 0.000538 0.000259 -0.000697 -0.002926 72 73 74 75 76 77 0.39124 0.39943 0.40124 0.40182 0.40188 0.40542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000102 0.000026 0.006544 -0.000083 -0.001253 0.000062 0Fe 2s -0.000243 -0.000070 -0.018882 0.000251 0.003637 -0.000176 0Fe 3s 0.000966 0.000227 0.055892 -0.000690 -0.010661 0.000538 0Fe 4s 0.000290 0.000231 0.066375 -0.000926 -0.012917 0.000483 0Fe 5s 0.008354 -0.009964 -2.499545 0.031295 0.485725 -0.023058 0Fe 6s -0.004707 -0.001387 -0.239810 0.002623 0.043507 -0.000691 0Fe 1pz 0.000467 0.000166 0.045921 -0.001352 -0.008292 0.000453 0Fe 1px -0.006265 0.000044 0.000313 -0.039403 0.009844 -0.003227 0Fe 1py -0.029047 -0.000039 -0.007211 -0.009917 -0.039226 0.004745 0Fe 2pz -0.001392 -0.000516 -0.142733 0.004320 0.025679 -0.001420 0Fe 2px 0.019204 -0.000067 -0.001186 0.128690 -0.032121 0.009782 0Fe 2py 0.089013 0.000122 0.023602 0.032347 0.127991 -0.013889 0Fe 3pz -0.000207 0.000197 0.055668 -0.002609 -0.009304 0.000797 0Fe 3px -0.003025 -0.000679 0.002177 -0.099273 0.024558 -0.000466 0Fe 3py -0.013823 -0.000054 -0.018525 -0.024567 -0.097680 -0.004345 0Fe 1dz2 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0.272647 2O 2py 0.014018 0.000773 0.011322 0.171996 0.273052 0.033727 2O 3pz -0.006400 0.000210 0.012292 0.007724 0.011257 -0.016850 2O 3px -0.094936 -0.005601 0.581246 -0.032553 0.105841 -0.859630 2O 3py -0.041881 -0.002838 -0.038593 -0.588207 -0.862433 -0.106484 2O 1dz2 0.000015 -0.000001 -0.000176 -0.000099 -0.000119 0.000090 2O 1dxz 0.000655 0.000056 -0.004868 0.000290 -0.000396 0.003299 2O 1dyz 0.000273 0.000028 0.000311 0.004913 0.003325 0.000423 2O 1dx2y2 0.000025 -0.000001 0.000109 0.000021 0.000209 -0.000044 2O 1dxy 0.000092 0.000002 -0.000152 -0.000102 -0.000111 0.000277 2O 2dz2 -0.000309 0.000083 -0.000492 0.000667 -0.000735 0.000047 2O 2dxz 0.004021 0.000092 -0.005865 0.000920 0.000839 -0.004833 2O 2dyz 0.002075 0.000052 -0.000156 0.006757 -0.004632 -0.000312 2O 2dx2y2 0.000695 0.000120 0.001506 0.024146 0.010260 0.001538 2O 2dxy 0.001670 0.000257 -0.024384 0.001190 -0.001124 0.010271 2O 1f0 0.000016 0.000007 -0.000000 0.000073 0.000004 -0.000058 2O 1f+1 0.000406 -0.000005 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0.004417 0.002660 -0.094509 0.006207 1N 5s 3.146463 -1.324517 -0.000707 0.005923 1.072142 -0.064471 1N 1pz 0.155014 0.116631 0.002356 0.003515 -0.117942 -0.004053 1N 1px -0.003637 -0.002343 -0.008699 0.138955 0.002405 -0.015973 1N 1py 0.002694 0.000349 -0.138737 -0.008349 -0.001415 0.060984 1N 2pz 0.272779 0.266203 0.005637 0.007894 -0.372768 0.002823 1N 2px -0.006658 -0.005094 -0.025434 0.412798 0.008445 -0.093555 1N 2py 0.003680 0.003588 -0.415103 -0.025488 -0.005925 0.362014 1N 3pz 0.445395 -1.204149 -0.020171 -0.055733 0.637131 -0.002107 1N 3px -0.005838 0.022634 0.134564 -2.193200 -0.015490 0.581731 1N 3py 0.005675 -0.021771 2.207641 0.136206 0.016702 -2.251486 1N 1dz2 -0.006025 0.000547 0.000073 0.000102 0.005121 -0.000102 1N 1dxz 0.000219 -0.000033 -0.000064 0.001074 -0.000193 0.000126 1N 1dyz -0.000171 0.000092 -0.001034 -0.000081 0.000114 -0.000786 1N 1dx2y2 0.000026 -0.000000 0.000500 0.000031 0.000001 -0.001970 1N 1dxy 0.000005 0.000000 0.000052 -0.000458 -0.000008 0.000515 1N 2dz2 0.019250 0.020282 0.002562 0.005661 0.081990 -0.006093 1N 2dxz -0.000793 -0.000613 -0.009410 0.123314 -0.003171 -0.020189 1N 2dyz 0.000384 0.001570 -0.125684 -0.005915 0.001550 0.067693 1N 2dx2y2 -0.000388 0.000692 -0.079791 -0.006944 0.000567 -0.111002 1N 2dxy -0.000274 -0.000042 -0.001830 0.082036 0.000004 0.027484 1N 1f0 0.005922 0.006620 0.000089 0.000000 -0.015352 0.000284 1N 1f+1 -0.000329 -0.000350 -0.000184 0.002596 0.000859 -0.001823 1N 1f-1 0.000135 0.000193 -0.002621 -0.000159 -0.000477 0.007384 1N 1f+2 -0.000020 0.000011 -0.000322 -0.000090 -0.000039 0.002219 1N 1f-2 0.000019 -0.000012 0.000090 0.000376 0.000068 -0.000918 1N 1f+3 -0.000011 -0.000032 -0.000008 -0.000127 0.000011 0.000048 1N 1f-3 -0.000960 0.000319 -0.000130 -0.000012 -0.001929 -0.000002 2O 1s 0.002081 -0.005877 -0.000072 -0.000068 -0.005220 0.000318 2O 2s 0.003678 -0.013252 -0.000179 -0.000156 -0.012445 0.000783 2O 3s 0.008682 0.002439 0.000330 0.000257 0.031643 -0.002067 2O 4s -0.157786 0.183550 0.000940 0.001460 0.068013 -0.001826 2O 5s 0.254401 -0.658257 0.001097 -0.009964 -0.348781 0.005349 2O 1pz 0.086212 0.002201 -0.000233 -0.001233 0.001075 -0.003239 2O 1px -0.001829 -0.000095 0.004432 -0.070308 0.000244 -0.013301 2O 1py 0.000085 0.000770 0.069896 0.004104 -0.000479 0.052311 2O 2pz 0.168320 -0.010927 -0.002025 -0.006467 -0.127923 0.001609 2O 2px -0.003397 -0.000016 0.015335 -0.245346 0.003432 -0.009105 2O 2py 0.000142 0.000889 0.244782 0.014641 -0.002322 0.036463 2O 3pz -0.012432 0.043057 0.013268 0.026253 -0.317773 0.003573 2O 3px -0.001609 0.000909 -0.081004 1.308558 0.005832 -0.116328 2O 3py 0.004257 0.001397 -1.309710 -0.079717 -0.003614 0.446203 2O 1dz2 -0.007784 -0.001527 -0.000136 -0.000290 0.007079 -0.000012 2O 1dxz 0.000313 0.000048 0.000493 -0.008062 -0.000271 0.000851 2O 1dyz -0.000175 -0.000077 0.008080 0.000499 0.000149 -0.003251 2O 1dx2y2 -0.000007 0.000002 -0.000329 0.000160 0.000003 0.000308 2O 1dxy 0.000003 0.000001 -0.000186 0.000107 -0.000003 0.000006 2O 2dz2 -0.015501 0.006249 -0.000715 -0.001957 -0.032641 0.002919 2O 2dxz 0.000655 -0.000256 0.001807 -0.035404 0.001323 0.001182 2O 2dyz -0.000300 -0.000040 0.034730 0.002502 -0.000757 -0.009371 2O 2dx2y2 0.000002 0.000147 -0.017788 -0.000114 0.000134 -0.044832 2O 2dxy -0.000050 -0.000005 -0.001765 0.016883 0.000010 0.012168 2O 1f0 0.001430 0.002758 0.000063 0.000066 -0.005411 0.000284 2O 1f+1 -0.000076 -0.000149 -0.000149 0.002227 0.000291 -0.000153 2O 1f-1 0.000063 0.000078 -0.002227 -0.000123 -0.000154 0.000291 2O 1f+2 0.000003 0.000004 -0.000274 -0.000089 -0.000001 -0.001441 2O 1f-2 -0.000002 -0.000003 0.000057 0.000374 0.000006 0.000370 2O 1f+3 -0.000001 0.000001 -0.000007 0.000001 0.000001 -0.000033 2O 1f-3 -0.000065 0.000015 0.000002 0.000010 -0.000064 0.000028 3Cl 1s -0.010136 0.016291 0.012047 0.000676 0.010031 0.010066 3Cl 2s -0.006841 0.009487 0.008178 0.000457 0.006571 0.005872 3Cl 3s 0.066485 -0.108306 -0.079520 -0.004468 -0.066504 -0.067737 3Cl 4s -0.192263 0.377805 0.248443 0.014084 0.217649 0.251344 3Cl 5s -0.077309 -0.466519 -0.222034 -0.014217 -0.190640 -0.177349 3Cl 1pz 0.026833 -0.007717 0.023982 0.001231 0.022982 0.026156 3Cl 1px -0.000557 0.000149 -0.000065 -0.007480 -0.000436 -0.007731 3Cl 1py -0.013394 -0.018851 0.016722 0.000958 0.006564 0.005274 3Cl 2pz 0.005125 0.001080 0.006889 0.000453 0.000840 0.001520 3Cl 2px -0.000123 -0.000022 -0.000299 0.002833 0.000007 -0.000402 3Cl 2py -0.003575 -0.002849 0.008351 0.000474 0.006297 0.004802 3Cl 3pz -0.010814 -0.008110 -0.020693 -0.001530 0.006472 0.005246 3Cl 3px 0.000293 0.000156 0.001331 -0.016153 -0.000210 -0.001460 3Cl 3py 0.009445 0.002672 -0.029275 -0.001655 -0.025421 -0.019263 3Cl 4pz -0.203984 0.095414 -0.142879 -0.005541 -0.236965 -0.293133 3Cl 4px 0.004045 -0.001767 -0.004308 0.127095 0.004728 0.081816 3Cl 4py 0.090172 0.183433 -0.062945 -0.003692 0.024866 0.008508 3Cl 5pz 0.535317 -0.113600 0.046507 -0.005619 0.507253 1.205054 3Cl 5px -0.009995 0.001732 0.021598 -0.393823 -0.009960 -0.291762 3Cl 5py 0.014074 -0.440004 -0.055376 -0.001940 -0.199416 -0.148478 3Cl 1dz2 0.120759 0.027081 -0.079585 -0.000854 -0.078589 -0.100024 3Cl 1dxz -0.005575 -0.003394 -0.003094 0.097156 0.000524 -0.016034 3Cl 1dyz -0.082283 0.082235 0.053123 0.005053 -0.126371 -0.120770 3Cl 1dx2y2 -0.030593 -0.130327 -0.027514 -0.003173 -0.108245 0.024854 3Cl 1dxy 0.001681 -0.001086 -0.007158 0.105363 0.002987 0.039943 3Cl 2dz2 0.320765 0.016887 -0.145457 0.000947 -0.193072 -0.281868 3Cl 2dxz -0.014417 -0.007510 -0.009741 0.240641 0.001385 -0.029335 3Cl 2dyz -0.216524 0.194785 0.190758 0.016518 -0.277605 -0.342343 3Cl 2dx2y2 -0.063810 -0.360851 -0.081913 -0.008553 -0.262450 0.041388 3Cl 2dxy 0.004322 -0.002284 -0.020377 0.284106 0.006575 0.096447 3Cl 1f0 -0.000382 0.003559 -0.010507 -0.000666 0.004009 -0.000952 3Cl 1f+1 -0.000056 -0.000213 0.000578 -0.000897 0.000028 -0.000799 3Cl 1f-1 0.010107 0.009913 -0.004804 0.000075 -0.008940 0.009999 3Cl 1f+2 -0.002678 -0.002125 -0.000735 -0.000060 0.006984 -0.006411 3Cl 1f-2 -0.000417 -0.000331 -0.000395 0.009865 0.000076 -0.004612 3Cl 1f+3 -0.000025 -0.000026 -0.000249 0.003725 0.000242 -0.001947 3Cl 1f-3 0.002886 0.000808 -0.000176 0.000207 0.008566 -0.005779 4Cl 1s -0.010370 0.016727 -0.006408 0.009909 0.010045 -0.002834 4Cl 2s -0.007010 0.009752 -0.004384 0.006763 0.006596 -0.001662 4Cl 3s 0.068024 -0.111195 0.042269 -0.065390 -0.066582 0.019060 4Cl 4s -0.197008 0.387522 -0.131078 0.203584 0.217465 -0.070061 4Cl 5s -0.073023 -0.476031 0.113833 -0.179133 -0.187381 0.047026 4Cl 1pz 0.027392 -0.008256 -0.013537 0.020335 0.023144 -0.007923 4Cl 1px 0.011640 0.015962 0.005250 -0.014587 -0.006118 -0.012454 4Cl 1py 0.007543 0.008259 0.009832 -0.003100 -0.003175 0.024770 4Cl 2pz 0.005293 0.000936 -0.003824 0.005832 0.000704 -0.000409 4Cl 2px 0.003075 0.002310 0.005239 -0.005310 -0.005635 0.000390 4Cl 2py 0.001912 0.001170 0.000161 -0.004701 -0.003176 0.002166 4Cl 3pz -0.011229 -0.007774 0.011371 -0.017493 0.006886 -0.001678 4Cl 3px -0.008195 -0.001719 -0.020783 0.016924 0.022538 -0.006870 4Cl 3py -0.005035 -0.000595 0.003865 0.019568 0.012988 0.000912 4Cl 4pz -0.208198 0.099645 0.082011 -0.121482 -0.239060 0.087743 4Cl 4px -0.077877 -0.157711 0.019357 0.083309 -0.018837 0.145483 4Cl 4py -0.051074 -0.083745 -0.108204 -0.036230 -0.014601 -0.249972 4Cl 5pz 0.546432 -0.123750 -0.033524 0.044918 0.514305 -0.351698 4Cl 5px -0.015551 0.380871 -0.183644 -0.069964 0.170621 -0.543667 4Cl 5py 0.004716 0.208165 0.267539 0.211648 0.104509 0.863485 4Cl 1dz2 0.120096 0.027292 0.046740 -0.064912 -0.079558 0.024979 4Cl 1dxz 0.070696 -0.075912 0.064062 -0.010572 0.110384 -0.068192 4Cl 1dyz 0.046056 -0.038011 -0.057040 -0.070356 0.062422 0.048854 4Cl 1dx2y2 0.013088 0.067908 -0.081907 -0.037985 0.052778 -0.120280 4Cl 1dxy 0.026871 0.111099 0.033733 0.048882 0.094495 0.076817 4Cl 2dz2 0.318184 0.018337 0.086698 -0.117422 -0.195485 0.071498 4Cl 2dxz 0.186621 -0.179991 0.186653 -0.069545 0.243319 -0.159779 4Cl 2dyz 0.121164 -0.090958 -0.125888 -0.197195 0.137361 0.083803 4Cl 2dx2y2 0.026669 0.187650 -0.223990 -0.098163 0.128883 -0.290592 4Cl 2dxy 0.056410 0.309275 0.087047 0.136929 0.228983 0.179762 4Cl 1f0 -0.000360 0.003343 0.005798 -0.008856 0.003824 0.000490 4Cl 1f+1 -0.008933 -0.008740 -0.003099 0.003293 0.007729 0.001669 4Cl 1f-1 -0.004930 -0.004711 -0.000657 0.001913 0.004435 0.003868 4Cl 1f+2 0.001546 0.001537 -0.007291 -0.004298 -0.003518 0.013402 4Cl 1f-2 0.002112 0.001648 0.003831 0.003469 -0.005827 -0.010431 4Cl 1f+3 0.000152 0.000099 -0.003089 -0.002159 -0.000197 0.006879 4Cl 1f-3 0.003026 0.000990 0.000420 -0.000050 0.008526 0.001385 5Cl 1s -0.010350 0.016684 -0.005170 -0.010663 0.010068 -0.007464 5Cl 2s -0.007005 0.009728 -0.003530 -0.007280 0.006610 -0.004380 5Cl 3s 0.067887 -0.110913 0.034113 0.070363 -0.066734 0.050199 5Cl 4s -0.196430 0.386620 -0.106012 -0.219068 0.217837 -0.184953 5Cl 5s -0.074510 -0.475289 0.094018 0.192564 -0.186271 0.125918 5Cl 1pz 0.026874 -0.008866 -0.011065 -0.022221 0.023500 -0.019457 5Cl 1px -0.012850 -0.015697 -0.002899 -0.014137 0.005141 0.007302 5Cl 1py 0.007620 0.008391 0.009353 0.004388 -0.003209 0.019483 5Cl 2pz 0.005154 0.000807 -0.003280 -0.006418 0.000909 -0.001237 5Cl 2px -0.003316 -0.002381 -0.004430 -0.005603 0.005641 -0.002520 5Cl 2py 0.001881 0.001239 -0.000388 0.004695 -0.003234 0.002816 5Cl 3pz -0.010800 -0.007621 0.009975 0.019387 0.006057 -0.003249 5Cl 3px 0.008717 0.002154 0.018221 0.018398 -0.022889 0.014196 5Cl 3py -0.004924 -0.000786 0.006094 -0.019020 0.013169 -0.004264 5Cl 4pz -0.205023 0.105732 0.064869 0.131913 -0.239370 0.214471 5Cl 4px 0.087017 0.153851 -0.032876 0.074646 0.028777 -0.117762 5Cl 4py -0.051900 -0.084590 -0.111145 0.022272 -0.014680 -0.180510 5Cl 5pz 0.547386 -0.138318 -0.018678 -0.045599 0.510392 -0.868103 5Cl 5px -0.008187 -0.375622 0.192313 -0.045468 -0.192250 0.500527 5Cl 5py 0.006008 0.210050 0.289731 -0.177819 0.106241 0.588519 5Cl 1dz2 0.113996 0.032694 0.033771 0.068679 -0.087778 0.077672 5Cl 1dxz -0.078517 0.076205 -0.068838 -0.022752 -0.101876 0.096374 5Cl 1dyz 0.044944 -0.042881 -0.066116 0.065240 0.058956 0.003725 5Cl 1dx2y2 0.015848 0.064090 -0.083273 0.028950 0.056515 -0.085984 5Cl 1dxy -0.028951 -0.109651 -0.035939 0.041703 -0.097407 -0.067214 5Cl 2dz2 0.302400 0.031523 0.058331 0.120151 -0.213677 0.217832 5Cl 2dxz -0.207823 0.185110 -0.192091 -0.099167 -0.222695 0.249053 5Cl 2dyz 0.118564 -0.104192 -0.151328 0.186833 0.128996 -0.028608 5Cl 2dx2y2 0.034346 0.177980 -0.226668 0.075692 0.136742 -0.212722 5Cl 2dxy -0.062083 -0.305954 -0.094921 0.117619 -0.235595 -0.147428 5Cl 1f0 0.000499 0.004226 0.004947 0.009853 0.002969 0.000408 5Cl 1f+1 0.008997 0.008416 0.001685 0.002902 -0.008232 -0.005330 5Cl 1f-1 -0.005094 -0.004857 -0.000699 -0.001817 0.004799 0.006074 5Cl 1f+2 0.000941 0.000957 -0.008067 0.003249 -0.002947 0.008789 5Cl 1f-2 -0.001897 -0.001405 -0.004112 0.003128 0.005030 0.010050 5Cl 1f+3 -0.000071 -0.000034 0.002936 -0.001624 0.000084 -0.004613 5Cl 1f-3 0.002905 0.000882 0.000152 0.000271 0.008766 0.004814 90 91 92 93 94 95 0.68390 0.71726 0.82952 0.82968 0.86262 0.86314 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000061 0.014379 -0.000025 -0.000040 0.000119 0.000064 0Fe 2s -0.000193 -0.050518 0.000173 0.000283 -0.000488 -0.000264 0Fe 3s 0.000492 0.109227 -0.000048 -0.000070 0.000796 0.000421 0Fe 4s 0.001074 0.331868 -0.001620 -0.002897 0.003609 0.001833 0Fe 5s -0.016681 -6.522969 0.033049 0.052291 -0.098717 -0.046426 0Fe 6s 0.001610 -0.217903 0.000065 -0.000095 0.005213 0.004828 0Fe 1pz -0.000026 0.022777 0.000178 -0.000193 0.000127 -0.000190 0Fe 1px -0.005919 -0.000448 0.010768 -0.005430 0.017656 0.001334 0Fe 1py -0.001598 0.000219 0.005549 0.010932 -0.001379 0.017768 0Fe 2pz 0.000031 -0.073501 -0.000565 0.000603 -0.000445 0.000610 0Fe 2px 0.015456 0.001442 -0.034251 0.017280 -0.058186 -0.004396 0Fe 2py 0.004218 -0.000659 -0.017680 -0.034841 0.004551 -0.058586 0Fe 3pz 0.000619 0.021595 -0.000010 0.000577 0.000367 0.000104 0Fe 3px 0.036062 -0.000409 -0.005629 0.002736 0.017011 0.001273 0Fe 3py 0.009196 -0.000363 -0.002565 -0.004962 -0.001365 0.017320 0Fe 1dz2 -0.000283 -0.157345 0.006162 -0.009416 -0.004522 0.002396 0Fe 1dxz 0.005636 0.005394 0.243192 -0.123925 -0.129116 -0.016560 0Fe 1dyz 0.004157 -0.002535 0.121729 0.243366 0.004892 -0.137893 0Fe 1dx2y2 0.022555 -0.001304 -0.028198 -0.041191 0.022373 -0.270427 0Fe 1dxy 0.086570 -0.000199 -0.039534 0.013747 -0.274158 -0.016922 0Fe 2dz2 0.001239 -0.105802 0.004803 -0.008192 -0.003773 0.002294 0Fe 2dxz 0.051148 0.003586 0.200665 -0.101535 -0.119185 -0.015057 0Fe 2dyz 0.015706 -0.001997 0.101006 0.200511 0.004603 -0.127136 0Fe 2dx2y2 0.018476 -0.001299 -0.010184 -0.008251 0.020359 -0.244824 0Fe 2dxy 0.075304 -0.000232 -0.006689 -0.001928 -0.248469 -0.015363 0Fe 3dz2 -0.008707 -0.074500 -0.015298 0.033534 0.011990 -0.010136 0Fe 3dxz -0.287384 0.003527 -0.715426 0.360393 0.481348 0.060595 0Fe 3dyz 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-0.000198 0.001454 -0.000968 -0.003282 -0.000157 0Fe 1f+3 -0.000024 0.000040 0.000029 0.000018 -0.000007 -0.000077 0Fe 1f-3 -0.000005 0.006818 0.000013 -0.000079 -0.000006 0.000123 1N 1s 0.000048 0.028997 -0.000103 -0.000220 0.000227 0.000074 1N 2s 0.000092 0.061260 -0.000256 -0.000575 0.000486 0.000146 1N 3s -0.000176 -0.139944 0.000431 0.002419 0.001020 0.001235 1N 4s -0.001535 -0.797310 0.006361 0.004103 -0.024429 -0.013293 1N 5s 0.024783 8.568529 -0.007978 -0.040873 -0.018577 -0.018555 1N 1pz -0.000521 0.221442 -0.002195 0.002796 -0.000377 0.000459 1N 1px -0.062792 -0.004977 -0.149543 0.075532 -0.018446 -0.001121 1N 1py -0.015838 0.003293 -0.075421 -0.149101 0.001451 -0.018684 1N 2pz -0.008995 -0.957476 -0.004021 0.005612 0.003151 0.004315 1N 2px -0.363999 0.021042 -0.185003 0.093447 -0.039081 -0.002886 1N 2py -0.093762 -0.007096 -0.093280 -0.184120 0.002992 -0.038321 1N 3pz 0.048984 4.993894 -0.026928 -0.065301 0.138347 0.057992 1N 3px 2.265564 -0.104832 0.743954 -0.374533 0.425911 0.031235 1N 3py 0.583498 0.031674 0.372765 0.735057 -0.031168 0.429397 1N 1dz2 0.000023 0.004382 0.000634 -0.000679 -0.000516 0.000100 1N 1dxz 0.000652 -0.000252 0.020359 -0.010322 -0.008783 -0.000711 1N 1dyz 0.000242 0.000123 0.010266 0.020393 0.000675 -0.008958 1N 1dx2y2 0.000485 -0.000020 -0.001309 -0.001535 0.000156 0.000368 1N 1dxy 0.001912 -0.000006 -0.001469 0.000202 -0.000100 0.000198 1N 2dz2 -0.001081 0.489064 0.004622 -0.009391 -0.006401 -0.000782 1N 2dxz -0.069749 -0.019543 0.167090 -0.084512 -0.105228 -0.002606 1N 2dyz -0.015163 0.011097 0.084143 0.167494 0.013706 -0.098237 1N 2dx2y2 0.030866 -0.000817 -0.005395 -0.003908 -0.019006 0.287436 1N 2dxy 0.108139 -0.000054 -0.005899 -0.001365 0.287465 0.022750 1N 1f0 -0.000458 -0.059954 -0.000280 0.000491 0.000386 0.000219 1N 1f+1 -0.007303 0.003309 -0.005838 0.003002 0.002346 0.000311 1N 1f-1 -0.002020 -0.001677 -0.002871 -0.005791 -0.000099 0.002503 1N 1f+2 -0.000333 0.000007 0.000945 0.001392 -0.000301 0.003099 1N 1f-2 -0.002412 0.000060 0.001348 -0.000443 0.003025 0.000148 1N 1f+3 0.000026 0.000022 0.000027 0.000035 0.000054 0.000118 1N 1f-3 -0.000090 0.000058 0.000022 -0.000041 0.000050 -0.000084 2O 1s -0.000098 -0.030629 -0.000115 0.000019 0.000521 0.000268 2O 2s -0.000229 -0.075830 -0.000233 0.000096 0.001064 0.000552 2O 3s 0.000365 0.213752 -0.000444 -0.001273 0.001589 0.000532 2O 4s 0.001966 0.102412 0.008051 0.006803 -0.033530 -0.015688 2O 5s -0.009563 -0.517773 -0.040315 -0.028762 0.163106 0.085853 2O 1pz -0.000445 0.220161 0.000471 -0.002027 0.000587 0.000785 2O 1px -0.051810 -0.005037 0.043032 -0.021716 -0.020408 -0.001774 2O 1py -0.013547 0.003229 0.021797 0.043240 0.001513 -0.020446 2O 2pz -0.001402 -0.294443 0.000005 -0.000827 0.005084 0.004458 2O 2px -0.034368 0.006863 0.064988 -0.032900 -0.009781 -0.001191 2O 2py -0.009366 -0.003362 0.032826 0.065180 0.000603 -0.009499 2O 3pz -0.013835 -1.247553 -0.011042 -0.000268 0.037201 0.024972 2O 3px -0.456378 0.024580 -0.104004 0.052778 -0.208418 -0.016693 2O 3py -0.116200 -0.007984 -0.052583 -0.102796 0.016835 -0.208677 2O 1dz2 0.000143 0.011355 -0.000101 0.000245 -0.000122 -0.000203 2O 1dxz 0.003301 -0.000407 -0.005376 0.002724 0.003325 0.000335 2O 1dyz 0.000844 0.000185 -0.002707 -0.005395 -0.000213 0.003390 2O 1dx2y2 -0.000159 0.000007 0.000289 0.000250 -0.000216 0.001900 2O 1dxy -0.000273 -0.000003 0.000231 0.000034 0.002010 0.000069 2O 2dz2 -0.000351 -0.271703 -0.001964 0.003439 0.003015 0.000165 2O 2dxz 0.009637 0.010884 -0.061830 0.030898 0.049314 0.004981 2O 2dyz 0.003555 -0.006012 -0.031541 -0.061941 -0.002952 0.051260 2O 2dx2y2 0.011484 -0.000584 -0.002843 -0.009334 -0.004334 0.042731 2O 2dxy 0.044495 0.000164 -0.009764 0.006770 0.044680 0.002026 2O 1f0 -0.000082 -0.030367 -0.000066 0.000152 0.000016 0.000160 2O 1f+1 -0.000339 0.001668 -0.001124 0.000541 -0.001735 -0.000123 2O 1f-1 -0.000025 -0.000881 -0.000593 -0.001114 0.000161 -0.001684 2O 1f+2 0.000387 -0.000038 -0.000128 -0.000356 -0.000011 0.000952 2O 1f-2 0.001423 0.000032 -0.000364 0.000238 0.000875 0.000123 2O 1f+3 0.000030 0.000006 -0.000011 -0.000006 0.000013 0.000027 2O 1f-3 0.000034 -0.000018 -0.000007 0.000013 0.000027 -0.000012 3Cl 1s -0.002578 0.005635 0.022723 0.044540 -0.002340 0.028563 3Cl 2s -0.001503 0.004609 0.013133 0.025748 -0.001337 0.016429 3Cl 3s 0.017348 -0.037001 -0.154911 -0.303648 0.016001 -0.195257 3Cl 4s -0.064418 0.100230 0.605511 1.186871 -0.063321 0.769728 3Cl 5s 0.044621 -0.059196 -0.822987 -1.612349 0.095370 -1.166759 3Cl 1pz -0.007348 0.032978 -0.001415 -0.003257 -0.000264 0.011108 3Cl 1px -0.027502 -0.000663 0.006742 -0.003233 0.030721 0.002121 3Cl 1py -0.001268 0.008564 0.017857 0.035139 -0.000987 0.011914 3Cl 2pz -0.000406 0.009994 -0.002449 -0.005096 0.000010 0.004664 3Cl 2px -0.001535 -0.000201 0.004221 -0.001973 0.019689 0.001392 3Cl 2py -0.001207 0.002467 0.003952 0.007825 0.000337 -0.004127 3Cl 3pz -0.001553 -0.032760 0.010531 0.021784 -0.000061 -0.018616 3Cl 3px -0.004705 0.000651 -0.016107 0.007485 -0.078914 -0.005580 3Cl 3py 0.004885 -0.008721 -0.011907 -0.023655 -0.001760 0.021462 3Cl 4pz 0.082359 -0.193952 -0.015815 -0.029688 0.001321 -0.029803 3Cl 4px 0.288610 0.003970 -0.020345 0.010464 -0.055221 -0.003746 3Cl 4py -0.002858 -0.038967 -0.131210 -0.257669 0.012938 -0.154795 3Cl 5pz -0.336387 0.171311 -0.022256 -0.041981 -0.004221 0.070727 3Cl 5px -1.017266 -0.003338 -0.043479 0.025213 0.196301 0.014108 3Cl 5py 0.040864 -0.010304 0.356390 0.698872 -0.032409 0.370939 3Cl 1dz2 0.022968 -0.031015 0.004901 0.012712 -0.005027 0.061610 3Cl 1dxz -0.077471 0.001677 -0.035636 0.019135 -0.000205 -0.000432 3Cl 1dyz 0.034811 0.044582 -0.037260 -0.073956 0.000701 0.029643 3Cl 1dx2y2 -0.004281 0.013207 0.035141 0.066753 -0.006161 0.077376 3Cl 1dxy 0.143083 -0.000947 0.006021 -0.001322 0.110032 0.007566 3Cl 2dz2 0.067244 0.025927 -0.008879 -0.012281 -0.003322 0.051395 3Cl 2dxz -0.154817 -0.000099 -0.061797 0.032132 0.018656 0.000561 3Cl 2dyz 0.097165 0.198007 -0.028512 -0.058935 -0.004120 0.129108 3Cl 2dx2y2 -0.006312 0.003316 0.006015 0.008018 -0.002049 0.023890 3Cl 2dxy 0.340868 -0.004072 0.033887 -0.015583 0.205936 0.012980 3Cl 1f0 0.000123 -0.020227 0.003330 0.005895 -0.000790 0.002092 3Cl 1f+1 -0.002435 0.000812 0.005267 -0.002160 -0.009634 -0.000930 3Cl 1f-1 -0.003231 -0.003045 -0.010402 -0.020720 -0.001959 0.033473 3Cl 1f+2 0.001865 -0.007030 0.011554 0.022654 -0.000627 -0.004884 3Cl 1f-2 -0.017231 0.000379 0.001858 -0.000099 0.023118 0.000950 3Cl 1f+3 -0.006690 -0.000206 -0.007600 0.004595 0.054119 0.003983 3Cl 1f-3 0.001098 -0.007941 -0.000824 -0.001759 0.001048 -0.009275 4Cl 1s 0.010280 0.005154 -0.049863 -0.002695 -0.023939 -0.016112 4Cl 2s 0.006036 0.004314 -0.028798 -0.001568 -0.013751 -0.009251 4Cl 3s -0.069150 -0.033766 0.339933 0.018370 0.163643 0.110150 4Cl 4s 0.255264 0.088767 -1.328936 -0.071637 -0.645144 -0.434654 4Cl 5s -0.176457 -0.049985 1.807384 0.097560 0.976220 0.659040 4Cl 1pz 0.026250 0.032780 0.003540 -0.000179 -0.008820 -0.006862 4Cl 1px -0.009203 -0.007432 0.034125 -0.001883 0.017478 -0.006931 4Cl 1py 0.004319 -0.003060 0.019448 0.007536 -0.010225 0.025240 4Cl 2pz 0.001549 0.010194 0.005692 0.000109 -0.003637 -0.003056 4Cl 2px -0.004529 -0.002069 0.007693 -0.001892 0.002643 -0.010274 4Cl 2py -0.001866 -0.000853 0.004217 0.004196 -0.011525 0.012890 4Cl 3pz 0.004988 -0.033627 -0.024304 -0.000584 0.014449 0.012144 4Cl 3px 0.016362 0.007317 -0.023270 0.007499 -0.006945 0.043530 4Cl 3py 0.010310 0.003182 -0.012743 -0.015835 0.048241 -0.050324 4Cl 4pz -0.292468 -0.189367 0.033592 0.003447 0.024141 0.017873 4Cl 4px 0.039463 0.034465 -0.249725 -0.001593 -0.128950 -0.053231 4Cl 4py -0.076736 0.011585 -0.142832 -0.027983 -0.037991 -0.082681 4Cl 5pz 1.196092 0.152415 0.050450 0.001396 -0.058363 -0.045009 4Cl 5px -0.027899 0.003515 0.675394 0.059554 0.328357 0.102783 4Cl 5py 0.336747 0.017624 0.395801 -0.020844 0.059335 0.245476 4Cl 1dz2 -0.099109 -0.029374 -0.013622 0.000957 -0.051601 -0.034730 4Cl 1dxz 0.094204 -0.040539 -0.072657 0.016301 0.019340 0.016027 4Cl 1dyz 0.074195 -0.023670 -0.037772 -0.036742 0.010782 0.008681 4Cl 1dx2y2 -0.049057 -0.006930 0.038693 0.007000 -0.021577 0.101061 4Cl 1dxy -0.000894 -0.010694 0.064170 0.001391 0.088121 -0.007449 4Cl 2dz2 -0.279336 0.030947 0.013822 0.003358 -0.042258 -0.029994 4Cl 2dxz 0.275340 -0.177399 -0.057232 0.032371 0.094691 0.057777 4Cl 2dyz 0.195162 -0.099365 -0.027601 -0.060786 0.041158 0.050286 4Cl 2dx2y2 -0.108370 -0.000819 0.004973 0.032659 -0.091689 0.153515 4Cl 2dxy 0.014935 -0.003490 0.008107 -0.017052 0.077203 -0.072439 4Cl 1f0 -0.001170 -0.020240 -0.006312 -0.000575 -0.002139 -0.000801 4Cl 1f+1 -0.008981 0.003197 -0.020597 -0.003876 0.020866 0.021030 4Cl 1f-1 -0.004113 0.000980 -0.011698 0.004217 0.018148 0.002488 4Cl 1f+2 0.007529 0.003523 0.013065 0.002397 -0.013674 0.014209 4Cl 1f-2 0.003188 0.006141 0.021204 0.000221 0.003995 -0.012580 4Cl 1f+3 0.001838 0.000109 0.001624 -0.008813 -0.030453 0.044976 4Cl 1f-3 -0.006164 -0.007779 0.001925 0.000087 0.008305 0.004659 5Cl 1s -0.007574 0.005107 0.027267 -0.041845 0.025870 -0.012528 5Cl 2s -0.004450 0.004291 0.015736 -0.024176 0.014887 -0.007192 5Cl 3s 0.050947 -0.033448 -0.185901 0.285272 -0.176823 0.085652 5Cl 4s -0.187968 0.087496 0.727048 -1.115130 0.696378 -0.338142 5Cl 5s 0.128379 -0.048184 -0.988815 1.516455 -1.054489 0.512306 5Cl 1pz -0.019517 0.033096 -0.001287 0.001618 0.010318 -0.005048 5Cl 1px -0.013415 0.005951 0.021739 -0.026487 0.015915 0.009680 5Cl 1py -0.015670 -0.003068 -0.005304 0.020188 0.006173 0.026536 5Cl 2pz -0.001253 0.010244 -0.003068 0.004536 0.003923 -0.001970 5Cl 2px -0.003732 0.001573 0.006262 -0.005317 0.001073 0.010677 5Cl 2py 0.000629 -0.000819 0.000994 0.005819 0.009409 0.014428 5Cl 3pz -0.003242 -0.033806 0.013217 -0.019660 -0.015437 0.007761 5Cl 3px 0.011050 -0.005675 -0.020597 0.015297 -0.000420 -0.044581 5Cl 3py -0.009578 0.003090 -0.005636 -0.019381 -0.039904 -0.056820 5Cl 4pz 0.216073 -0.191089 -0.023758 0.038252 -0.032660 0.015821 5Cl 4px 0.097841 -0.026074 -0.144767 0.200617 -0.132733 0.033256 5Cl 4py 0.187523 0.011698 0.061872 -0.132775 0.050332 -0.076788 5Cl 5pz -0.882079 0.153480 -0.012734 0.016453 0.074910 -0.038830 5Cl 5px -0.256474 -0.010868 0.350854 -0.580554 0.329827 -0.052835 5Cl 5py -0.713665 0.018228 -0.251170 0.309125 -0.094710 0.235390 5Cl 1dz2 0.077518 -0.026414 0.004405 -0.006721 0.056822 -0.027229 5Cl 1dxz 0.047152 0.042225 -0.057470 0.051151 0.018381 -0.006027 5Cl 1dyz -0.087068 -0.023168 -0.005592 -0.054596 -0.008856 0.007645 5Cl 1dx2y2 0.099766 -0.008529 -0.014043 0.032493 0.006939 0.103850 5Cl 1dxy 0.039204 0.011761 0.037304 -0.050680 0.085267 0.019344 5Cl 2dz2 0.220452 0.043762 -0.009706 0.015059 0.053188 -0.025944 5Cl 2dxz 0.155553 0.174255 -0.058511 0.026673 0.103846 -0.033179 5Cl 2dyz -0.206663 -0.099382 -0.031609 -0.057750 -0.047231 0.047119 5Cl 2dx2y2 0.230338 -0.008138 0.026587 0.021874 0.064825 0.168008 5Cl 2dxy 0.106881 0.007777 0.020329 0.005673 0.065619 0.080160 5Cl 1f0 0.000021 -0.020467 0.002217 -0.003287 0.004445 -0.002256 5Cl 1f+1 -0.007914 -0.000811 -0.009636 0.020071 0.023847 -0.016207 5Cl 1f-1 0.001635 0.000562 0.011153 -0.008143 -0.018043 0.000594 5Cl 1f+2 -0.012896 0.003694 -0.005460 0.010379 0.010968 0.019954 5Cl 1f-2 -0.002556 -0.005831 0.011597 -0.016695 0.003529 0.012690 5Cl 1f+3 0.004414 -0.000007 0.007612 0.004590 -0.022834 -0.048095 5Cl 1f-3 0.004562 -0.008111 -0.000574 0.000710 -0.008375 0.004517 96 97 98 99 100 101 0.88874 0.94636 0.94668 0.94727 1.16603 1.16618 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.013370 0.000124 -0.000503 0.013905 -0.000500 0.000697 0Fe 2s -0.050399 -0.000391 0.001579 -0.043851 -0.002484 0.003468 0Fe 3s 0.096623 0.001026 -0.004194 0.115532 -0.010800 0.015057 0Fe 4s 0.360261 0.002546 -0.010100 0.278674 0.057659 -0.080712 0Fe 5s -9.418105 -0.016015 0.020493 -0.230359 -1.183923 1.658480 0Fe 6s 0.421732 -0.008280 0.040898 -1.165847 0.037766 -0.052912 0Fe 1pz -0.027437 -0.000069 0.000244 -0.006839 -0.002693 0.005587 0Fe 1px 0.000544 0.003046 -0.000026 0.000064 0.037217 0.051229 0Fe 1py -0.000543 -0.000093 0.002997 0.000009 0.050643 -0.034852 0Fe 2pz 0.088245 0.000020 -0.000601 0.020223 0.009936 -0.019973 0Fe 2px -0.001729 -0.019137 -0.000032 -0.000103 -0.124057 -0.170686 0Fe 2py 0.001809 0.000450 -0.019021 -0.000349 -0.168736 0.116106 0Fe 3pz -0.008631 0.002056 -0.000821 -0.014853 -0.037275 0.053582 0Fe 3px -0.000003 0.109143 0.001336 -0.000486 0.026412 0.033998 0Fe 3py -0.000809 -0.001747 0.109654 0.003325 0.034207 -0.023094 0Fe 1dz2 0.031987 0.003669 -0.005439 0.111788 0.033428 -0.054201 0Fe 1dxz 0.000830 0.077053 0.001529 -0.004710 -0.084987 -0.120965 0Fe 1dyz 0.002248 -0.000628 0.076530 0.004873 -0.112279 0.081722 0Fe 1dx2y2 0.001221 -0.001762 0.022401 0.000800 0.162903 -0.107266 0Fe 1dxy 0.003022 0.025284 -0.001460 -0.000524 0.116688 0.158428 0Fe 2dz2 0.063139 0.003992 -0.005214 0.096578 0.051943 -0.081686 0Fe 2dxz -0.000423 0.085773 0.000459 -0.004262 -0.106882 -0.150097 0Fe 2dyz 0.002472 -0.001944 0.084237 0.004595 -0.140745 0.101716 0Fe 2dx2y2 0.001020 -0.001408 -0.031779 -0.000966 0.182880 -0.119946 0Fe 2dxy 0.002821 -0.028611 -0.001996 -0.000085 0.131051 0.177336 0Fe 3dz2 -0.600366 -0.018952 0.027928 -0.540813 -0.427938 0.648419 0Fe 3dxz 0.013886 -0.368712 -0.000485 0.022951 0.583532 0.805242 0Fe 3dyz -0.016903 0.009962 -0.360251 -0.022286 0.758812 -0.546690 0Fe 3dx2y2 -0.004521 0.005363 0.211373 0.006721 -1.002379 0.657899 0Fe 3dxy -0.011737 0.197345 0.009150 -0.000058 -0.718139 -0.972405 0Fe 4pz 4.912226 -0.013902 0.026149 -0.710822 1.272840 -1.731119 0Fe 4px -0.102053 -0.803260 -0.011989 0.018521 1.068442 1.552533 0Fe 4py 0.056388 0.011451 -0.808311 -0.034753 1.509912 -1.052172 0Fe 4dz2 -0.655003 -0.008305 -0.008409 0.426572 -0.126761 0.165919 0Fe 4dxz 0.021091 -0.293036 -0.018213 -0.013795 -0.132096 -0.193873 0Fe 4dyz -0.008898 -0.008939 -0.318464 0.001683 -0.186141 0.128274 0Fe 4dx2y2 0.003305 0.011760 -0.676409 -0.021982 -0.054986 0.043843 0Fe 4dxy 0.010679 -0.680655 0.000454 0.003381 -0.041441 -0.067527 0Fe 1f0 0.003320 0.000014 0.000562 -0.018600 -0.003080 0.005265 0Fe 1f+1 -0.000150 0.002980 -0.000457 0.000938 0.008735 0.010581 0Fe 1f-1 0.000118 -0.000497 0.002413 -0.000443 0.012044 -0.007444 0Fe 1f+2 0.000151 0.000044 -0.014288 -0.000365 0.013775 -0.009918 0Fe 1f-2 -0.000192 -0.014162 -0.000182 -0.000125 0.010240 0.014914 0Fe 1f+3 0.000058 -0.000179 -0.000367 0.000044 0.000408 -0.000095 0Fe 1f-3 0.009346 -0.000296 -0.000109 0.008781 -0.003413 0.005395 1N 1s 0.023899 -0.000018 0.000310 -0.009151 0.002622 -0.003645 1N 2s 0.053292 -0.000014 0.000633 -0.018315 0.009592 -0.013375 1N 3s 0.021807 -0.001396 0.005496 -0.149568 -0.119877 0.168443 1N 4s -2.060706 0.006225 -0.039970 1.151204 0.241406 -0.341599 1N 5s -0.882754 0.027940 -0.130879 3.639687 1.212109 -1.697730 1N 1pz 0.031585 0.001184 -0.004552 0.122001 0.020728 -0.029226 1N 1px -0.000443 0.006057 0.000311 -0.002778 -0.002302 -0.001751 1N 1py 0.000364 -0.000184 0.005950 0.001236 -0.002205 0.001158 1N 2pz 0.223112 -0.001022 0.008779 -0.203632 -0.029190 0.045223 1N 2px -0.004626 0.021725 -0.000283 0.004658 0.051395 0.069225 1N 2py 0.002447 -0.000480 0.022311 -0.001900 0.068621 -0.047083 1N 3pz 11.774494 -0.011974 0.105117 -3.359721 1.131427 -1.592263 1N 3px -0.264227 -0.220722 -0.004136 0.077385 -0.203679 -0.216645 1N 3py 0.138365 0.004545 -0.221908 -0.044111 -0.228308 0.149410 1N 1dz2 -0.014243 0.000149 0.000176 -0.006776 -0.005382 0.006885 1N 1dxz 0.000643 0.005420 0.000160 0.000192 -0.007768 -0.011347 1N 1dyz -0.000182 -0.000068 0.005396 0.000023 -0.010864 0.007608 1N 1dx2y2 -0.000033 -0.000124 0.002951 0.000123 0.002390 -0.001279 1N 1dxy -0.000010 0.002556 -0.000095 -0.000019 0.001568 0.001738 1N 2dz2 -0.125792 0.007790 -0.018013 0.403756 0.158556 -0.217270 1N 2dxz 0.006679 0.122032 0.019045 -0.015852 0.075019 0.112209 1N 2dyz -0.001575 0.015019 0.139251 0.013154 0.118959 -0.078071 1N 2dx2y2 -0.000686 -0.008859 0.775888 0.027524 0.159802 -0.112677 1N 2dxy -0.004104 0.779664 0.003936 -0.005466 0.115761 0.168025 1N 1f0 0.012911 -0.000211 0.000830 -0.018156 -0.005582 0.008555 1N 1f+1 -0.000731 -0.001344 -0.000432 0.001028 0.004944 0.007242 1N 1f-1 0.000355 -0.000452 -0.001801 -0.000602 0.005916 -0.004925 1N 1f+2 0.000014 0.000139 -0.011657 -0.000390 -0.018583 0.012352 1N 1f-2 -0.000080 -0.012124 -0.000059 0.000038 -0.013357 -0.018324 1N 1f+3 0.000044 -0.000264 -0.000222 -0.000014 -0.000692 0.000024 1N 1f-3 0.001634 -0.000418 0.000071 0.002906 -0.000392 -0.000269 2O 1s 0.041973 -0.000119 0.000718 -0.021812 -0.000106 0.000133 2O 2s 0.084671 -0.000271 0.001582 -0.047542 -0.001262 0.001745 2O 3s 0.162352 0.000406 -0.001091 0.013939 0.036024 -0.050915 2O 4s -2.937470 0.003232 -0.027979 0.958654 -0.222893 0.315442 2O 5s 14.233728 -0.026588 0.201208 -6.168825 0.468199 -0.654714 2O 1pz 0.120594 0.000907 -0.000610 0.003491 0.014797 -0.020343 2O 1px -0.002489 0.027082 0.000265 -0.000346 0.007342 0.011156 2O 1py 0.001675 -0.000510 0.027050 0.000921 0.011243 -0.007797 2O 2pz 0.392726 -0.001616 0.014717 -0.390966 -0.115473 0.165079 2O 2px -0.008463 0.041264 0.000051 0.008426 0.026706 0.029261 2O 2py 0.004777 -0.000795 0.041313 -0.003122 0.032631 -0.021213 2O 3pz 3.554951 -0.007962 0.061709 -1.880670 0.011551 -0.014776 2O 3px -0.078591 0.071356 -0.000992 0.041621 0.026037 0.038299 2O 3py 0.043672 -0.001532 0.070527 -0.020718 0.035707 -0.025348 2O 1dz2 -0.021259 -0.000109 -0.000214 0.008668 -0.000397 0.000398 2O 1dxz 0.000781 -0.003776 0.000033 -0.000303 -0.001724 -0.002391 2O 1dyz -0.000471 0.000131 -0.003680 0.000048 -0.002483 0.001690 2O 1dx2y2 -0.000008 0.000063 0.002691 0.000093 -0.000239 0.000241 2O 1dxy -0.000014 0.002614 0.000105 -0.000017 -0.000187 -0.000373 2O 2dz2 0.043906 -0.002739 0.006789 -0.153133 -0.046806 0.067512 2O 2dxz -0.002202 -0.038848 0.005222 0.006534 0.019900 0.013089 2O 2dyz 0.000298 0.006409 -0.031971 -0.004174 0.024204 -0.009465 2O 2dx2y2 -0.000037 -0.001129 0.258857 0.009209 0.186201 -0.127613 2O 2dxy -0.000817 0.257793 0.003081 -0.001691 0.134253 0.189294 2O 1f0 0.005192 0.000011 0.000516 -0.014664 -0.004766 0.006938 2O 1f+1 -0.000253 0.002304 0.000241 0.000799 0.002108 0.001831 2O 1f-1 0.000162 0.000217 0.002580 -0.000343 0.002481 -0.001358 2O 1f+2 0.000000 -0.000139 0.007188 0.000250 0.004294 -0.003051 2O 1f-2 -0.000027 0.007250 -0.000022 -0.000040 0.003126 0.004552 2O 1f+3 -0.000011 0.000105 0.000197 0.000012 0.000166 -0.000015 2O 1f-3 0.000041 0.000207 -0.000104 0.000077 0.000021 0.000179 3Cl 1s -0.013639 -0.000100 -0.016044 -0.046235 0.025249 -0.019253 3Cl 2s -0.006369 -0.000064 -0.007926 -0.025526 0.008720 -0.006826 3Cl 3s 0.094556 0.000680 0.111837 0.319498 -0.182167 0.138799 3Cl 4s -0.418223 -0.002250 -0.515139 -1.336471 1.031662 -0.782257 3Cl 5s 0.599043 0.003560 0.649319 1.761702 -1.850124 1.402121 3Cl 1pz -0.002254 0.000041 -0.004834 -0.005366 -0.020068 0.013775 3Cl 1px -0.000272 0.000705 0.000119 0.000112 0.001885 0.002091 3Cl 1py 0.007458 0.000041 0.002402 0.004414 -0.063527 0.046841 3Cl 2pz -0.003517 -0.000053 -0.006874 0.000333 -0.010709 0.006941 3Cl 2px -0.000116 -0.007373 0.000051 0.000072 0.001805 0.002231 3Cl 2py 0.009522 0.000167 -0.001449 0.013478 -0.033538 0.024344 3Cl 3pz 0.014374 0.000274 0.029216 -0.003422 0.046664 -0.030368 3Cl 3px 0.000456 0.034029 -0.000185 -0.000290 -0.007071 -0.008612 3Cl 3py -0.041436 -0.000721 0.004782 -0.060565 0.145872 -0.105720 3Cl 4pz -0.009646 -0.001740 -0.026797 0.070268 0.029999 -0.021904 3Cl 4px 0.001029 -0.126587 -0.000976 -0.000223 -0.006946 -0.009041 3Cl 4py 0.065381 0.001067 0.022648 0.158004 0.115613 -0.089722 3Cl 5pz -0.195240 0.008558 0.038942 -0.245387 0.352208 -0.240531 3Cl 5px 0.000336 0.539627 0.004962 0.000591 -0.003273 0.007318 3Cl 5py -0.363085 0.001566 -0.489725 -0.548806 0.850576 -0.642409 3Cl 1dz2 -0.041550 -0.001452 -0.072765 -0.048363 0.051523 -0.048818 3Cl 1dxz 0.000164 -0.056805 0.001184 0.000305 -0.022471 -0.032536 3Cl 1dyz 0.054234 -0.002535 0.012330 0.046023 -0.086346 0.056210 3Cl 1dx2y2 -0.076875 0.000277 -0.033414 -0.088170 0.142359 -0.099431 3Cl 1dxy -0.001865 -0.143808 -0.001869 0.000474 0.009398 0.010510 3Cl 2dz2 -0.036331 -0.000575 -0.143209 -0.062009 0.165850 -0.130045 3Cl 2dxz -0.000468 -0.058026 0.001154 0.000612 -0.005453 -0.010134 3Cl 2dyz 0.133555 -0.004027 0.060705 0.029321 -0.256548 0.185187 3Cl 2dx2y2 -0.097798 0.001956 -0.162087 -0.095366 0.376499 -0.281665 3Cl 2dxy -0.004275 -0.180151 -0.002710 0.001038 -0.004367 -0.013665 3Cl 1f0 -0.013339 0.000159 0.000755 -0.000285 0.003332 -0.005940 3Cl 1f+1 0.000684 0.004279 0.000240 0.000053 -0.012341 -0.017707 3Cl 1f-1 -0.018456 -0.000160 -0.006334 -0.007759 0.012179 -0.010138 3Cl 1f+2 -0.002023 0.000132 0.008035 0.003492 0.014179 -0.011347 3Cl 1f-2 0.000115 -0.004420 0.000399 -0.000335 -0.027095 -0.037673 3Cl 1f+3 -0.000639 -0.015543 -0.000027 0.000419 -0.000288 -0.000799 3Cl 1f-3 0.010086 0.000343 -0.012149 0.022242 -0.023782 0.009659 4Cl 1s -0.013459 0.014729 0.010574 -0.045538 -0.022863 -0.015797 4Cl 2s -0.006255 0.007331 0.005357 -0.025157 -0.007361 -0.005661 4Cl 3s 0.093325 -0.102598 -0.073565 0.314634 0.165277 0.113841 4Cl 4s -0.413491 0.469163 0.331913 -1.314180 -0.947295 -0.639964 4Cl 5s 0.590541 -0.590707 -0.423335 1.734532 1.700081 1.145993 4Cl 1pz -0.001862 0.004378 0.002701 -0.005122 0.023211 0.010650 4Cl 1px -0.006392 0.001982 0.000919 -0.003775 -0.054605 -0.031595 4Cl 1py -0.003620 0.000788 0.001409 -0.002141 -0.029638 -0.020986 4Cl 2pz -0.003334 0.005876 0.003601 0.000651 0.013772 0.005165 4Cl 2px -0.008044 -0.002772 0.003147 -0.011637 -0.029986 -0.015625 4Cl 2py -0.004694 0.002912 -0.005368 -0.006984 -0.015651 -0.012007 4Cl 3pz 0.013624 -0.024831 -0.015211 -0.004793 -0.059586 -0.022717 4Cl 3px 0.035084 0.011287 -0.015207 0.052281 0.130712 0.068434 4Cl 3py 0.020477 -0.014222 0.024412 0.031297 0.068926 0.051119 4Cl 4pz -0.010785 0.019497 0.012145 0.071304 -0.030692 -0.017094 4Cl 4px -0.055693 -0.012194 0.071470 -0.134485 0.089232 0.059445 4Cl 4py -0.033073 0.068467 -0.084609 -0.081309 0.045161 0.045002 4Cl 5pz -0.192364 -0.020391 -0.015831 -0.245836 -0.403799 -0.188621 4Cl 5px 0.315661 -0.234706 -0.473115 0.451520 0.686490 0.457943 4Cl 5py 0.178334 -0.453910 0.265540 0.274389 0.387106 0.254859 4Cl 1dz2 -0.040952 0.062614 0.041251 -0.045003 -0.023285 -0.043402 4Cl 1dxz -0.047792 -0.003860 0.029534 -0.038076 -0.087862 -0.054752 4Cl 1dyz -0.027384 0.033037 -0.038276 -0.023776 -0.066634 0.009157 4Cl 1dx2y2 0.038901 0.047846 -0.117568 0.040228 0.082882 0.028960 4Cl 1dxy 0.065342 -0.064047 0.044434 0.077684 0.127789 0.073860 4Cl 2dz2 -0.035339 0.122596 0.077574 -0.055834 -0.139789 -0.107374 4Cl 2dxz -0.118194 0.031452 0.049842 -0.021454 -0.227226 -0.134033 4Cl 2dyz -0.067546 0.053941 -0.027407 -0.014851 -0.133905 -0.064338 4Cl 2dx2y2 0.051758 0.007689 -0.177942 0.040388 0.178981 0.127951 4Cl 2dxy 0.082749 -0.167463 0.003602 0.078618 0.307567 0.190144 4Cl 1f0 -0.013328 -0.000643 -0.000533 0.000023 0.002524 -0.005843 4Cl 1f+1 0.015521 -0.003874 -0.005128 0.006203 0.015774 -0.002652 4Cl 1f-1 0.008206 -0.004539 0.001550 0.003535 -0.000626 0.020700 4Cl 1f+2 0.000823 0.005847 -0.000657 -0.001764 -0.011127 0.040109 4Cl 1f-2 0.002064 0.004699 0.005603 -0.003079 0.017566 -0.012351 4Cl 1f+3 0.000208 0.008096 -0.013097 -0.000241 0.000179 0.000930 4Cl 1f-3 0.009963 0.009792 0.005077 0.022889 0.042156 0.004978 5Cl 1s -0.013906 -0.015645 0.010237 -0.045275 0.005638 0.023805 5Cl 2s -0.006518 -0.007815 0.005192 -0.025012 0.002158 0.007562 5Cl 3s 0.096380 0.108947 -0.071217 0.312816 -0.040547 -0.172156 5Cl 4s -0.425384 -0.496606 0.321205 -1.306307 0.224863 0.989005 5Cl 5s 0.608801 0.627745 -0.409942 1.724927 -0.401957 -1.775607 5Cl 1pz -0.001891 -0.004391 0.002555 -0.004813 -0.002931 -0.027638 5Cl 1px 0.006125 0.002288 -0.000950 0.004030 -0.009071 -0.055881 5Cl 1py -0.003859 -0.000942 0.001381 -0.002247 0.008665 0.032344 5Cl 2pz -0.003086 -0.006022 0.003298 0.001357 -0.001007 -0.016529 5Cl 2px 0.008107 -0.002279 -0.003339 0.011605 -0.003697 -0.030507 5Cl 2py -0.004964 -0.002921 -0.005409 -0.007082 0.005638 0.017611 5Cl 3pz 0.012495 0.025405 -0.013889 -0.007830 0.004592 0.071547 5Cl 3px -0.035415 0.009125 0.015997 -0.052052 0.016585 0.133362 5Cl 3py 0.021622 0.014227 0.024659 0.031652 -0.023265 -0.077163 5Cl 4pz -0.007155 -0.019153 0.008634 0.077338 0.005842 0.036268 5Cl 4px 0.058435 -0.008217 -0.072315 0.130605 0.018181 0.088899 5Cl 4py -0.033996 -0.067234 -0.085881 -0.080696 -0.023089 -0.050232 5Cl 5pz -0.207031 0.005910 0.004515 -0.264729 0.052663 0.467481 5Cl 5px -0.311901 -0.252463 0.468913 -0.435965 0.157593 0.697889 5Cl 5py 0.179025 0.452019 0.274644 0.269787 -0.087572 -0.405371 5Cl 1dz2 -0.037910 -0.064343 0.037297 -0.041116 0.020641 0.012102 5Cl 1dxz 0.051448 0.000184 -0.037451 0.043145 -0.027726 -0.108605 5Cl 1dyz -0.029815 -0.035472 -0.041013 -0.026845 -0.028582 0.066308 5Cl 1dx2y2 0.035988 -0.044581 -0.117396 0.038437 0.003026 -0.078502 5Cl 1dxy -0.066011 -0.062290 -0.043467 -0.075927 0.026872 0.136744 5Cl 2dz2 -0.027198 -0.122675 0.070747 -0.052706 0.037569 0.124881 5Cl 2dxz 0.119323 0.041975 -0.062048 0.026652 -0.049440 -0.261153 5Cl 2dyz -0.069692 -0.061034 -0.028948 -0.017457 0.014828 0.153010 5Cl 2dx2y2 0.044547 -0.005139 -0.175898 0.039184 -0.048599 -0.179288 5Cl 2dxy -0.081176 -0.166176 -0.005034 -0.076191 0.059524 0.315088 5Cl 1f0 -0.014789 0.000200 -0.000077 -0.000598 0.003351 -0.002083 5Cl 1f+1 -0.014561 -0.004623 0.005040 -0.006223 -0.011171 0.013447 5Cl 1f-1 0.008534 0.004907 0.001234 0.003634 -0.021464 -0.005661 5Cl 1f+2 0.001511 -0.005989 -0.001892 -0.001164 -0.040843 -0.003078 5Cl 1f-2 -0.003047 0.005147 -0.005963 0.001767 -0.018250 0.012133 5Cl 1f+3 0.000630 0.007360 0.013231 0.000262 -0.001429 -0.000199 5Cl 1f-3 0.010054 -0.009385 0.004448 0.023193 0.003486 -0.046771 102 103 104 105 106 107 1.16743 1.23742 1.23771 1.41234 1.47221 1.47225 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.003064 -0.000017 -0.000002 -0.014949 -0.000030 -0.000027 0Fe 2s -0.015838 -0.000135 -0.000021 -0.001947 -0.000007 -0.000012 0Fe 3s -0.067165 -0.000455 -0.000052 -0.206824 -0.000426 -0.000386 0Fe 4s 0.365440 0.002839 0.000609 0.391947 0.000680 0.000700 0Fe 5s -7.516337 -0.056675 -0.017672 -4.001486 -0.003622 -0.007431 0Fe 6s 0.235671 0.001356 0.001367 -0.260371 -0.000618 -0.000143 0Fe 1pz -0.018037 -0.000773 -0.000184 -0.177163 0.001111 -0.001890 0Fe 1px 0.006025 -0.016372 0.003355 0.003604 0.083985 -0.034982 0Fe 1py -0.016432 0.003173 0.016973 -0.002414 0.034833 0.083923 0Fe 2pz 0.066315 0.002613 0.000611 0.634068 -0.004274 0.007169 0Fe 2px -0.020214 0.052521 -0.010805 -0.012853 -0.320089 0.133317 0Fe 2py 0.055023 -0.010172 -0.054657 0.008701 -0.132767 -0.319849 0Fe 3pz -0.238579 -0.001590 -0.000370 -0.712849 0.006364 -0.010417 0Fe 3px 0.008844 0.032296 -0.005994 0.014041 0.466215 -0.194079 0Fe 3py -0.016000 -0.006379 -0.030426 -0.010083 0.193509 0.465882 0Fe 1dz2 0.217993 -0.001885 -0.000202 -0.147365 -0.000658 0.000675 0Fe 1dxz -0.021594 -0.066104 0.013507 0.005295 -0.017318 0.008538 0Fe 1dyz 0.040696 0.012603 0.066567 -0.002755 -0.005825 -0.017176 0Fe 1dx2y2 -0.049412 0.007305 0.032768 -0.000339 0.023498 0.054724 0Fe 1dxy 0.016648 -0.034166 0.005310 0.000105 0.054418 -0.022639 0Fe 2dz2 0.334731 -0.003865 -0.000911 -0.025976 0.000440 -0.000397 0Fe 2dxz -0.028855 -0.136799 0.026961 0.001120 0.014286 -0.006604 0Fe 2dyz 0.051474 0.026762 0.136336 -0.000592 0.005267 0.014259 0Fe 2dx2y2 -0.054544 0.004744 0.010794 0.000096 -0.009178 -0.020943 0Fe 2dxy 0.018369 -0.014387 0.000000 0.000079 -0.020761 0.008460 0Fe 3dz2 -2.746962 0.015902 0.003081 -0.546593 -0.001716 -0.001330 0Fe 3dxz 0.190160 0.792331 -0.156424 0.019015 -0.024495 0.010775 0Fe 3dyz -0.298010 -0.154900 -0.790450 -0.011116 -0.009737 -0.024775 0Fe 3dx2y2 0.299706 -0.031063 -0.082248 -0.000027 -0.005578 -0.014637 0Fe 3dxy -0.100617 0.103047 -0.003757 -0.000241 -0.014797 0.006797 0Fe 4pz 8.062014 0.034291 0.012265 3.834660 -0.003364 0.019424 0Fe 4px -0.001750 -0.922695 0.182941 -0.077303 -0.515887 0.213762 0Fe 4py -0.367396 0.180364 0.928653 0.046002 -0.215442 -0.516166 0Fe 4dz2 -0.793009 -0.005700 -0.001135 -0.774453 -0.000623 -0.001551 0Fe 4dxz 0.008438 0.020492 -0.011068 0.028868 0.008382 -0.003461 0Fe 4dyz 0.042366 0.000700 -0.032267 -0.015398 0.003405 0.008192 0Fe 4dx2y2 0.018914 -0.055655 -0.291859 -0.000396 0.005129 0.012689 0Fe 4dxy -0.009065 0.291453 -0.055430 -0.000124 0.011945 -0.005273 0Fe 1f0 -0.020071 0.002692 0.000867 -0.013416 0.000025 -0.000106 0Fe 1f+1 0.001847 0.049420 -0.009721 0.000562 0.001359 -0.001249 0Fe 1f-1 -0.003952 -0.009698 -0.049374 -0.000366 -0.000193 0.001167 0Fe 1f+2 -0.004669 -0.001381 0.001761 -0.000113 -0.008329 -0.019573 0Fe 1f-2 0.002292 0.000787 0.001559 0.000251 -0.019531 0.008218 0Fe 1f+3 -0.000222 0.000008 0.000031 -0.000045 -0.000505 -0.000374 0Fe 1f-3 -0.021909 -0.000115 -0.000069 -0.008202 -0.000400 0.000458 1N 1s 0.016379 0.000180 0.000017 0.002296 0.000012 0.000084 1N 2s 0.060200 0.000577 0.000080 0.008498 0.000038 0.000279 1N 3s -0.760891 -0.005157 -0.001639 -0.098849 0.000060 -0.002162 1N 4s 1.545917 0.006558 0.004179 -0.539983 -0.001968 0.003076 1N 5s 7.700704 0.057481 0.016840 4.516048 0.006855 0.008241 1N 1pz 0.134117 0.002270 0.000918 -0.452518 -0.001887 0.001003 1N 1px -0.003487 0.065083 -0.012797 0.009765 -0.065801 0.027686 1N 1py 0.002808 -0.012933 -0.065900 -0.005390 -0.027379 -0.065938 1N 2pz -0.192500 -0.000502 -0.000568 0.218223 0.002609 -0.000458 1N 2px 0.012651 0.030087 -0.005801 -0.004509 0.023523 -0.010079 1N 2py -0.023809 -0.005880 -0.029163 0.002642 0.009969 0.023646 1N 3pz 7.180214 0.068244 0.022871 2.936269 0.003266 0.004572 1N 3px -0.183036 0.684540 -0.135933 -0.062790 0.105813 -0.043346 1N 3py 0.160004 -0.133651 -0.687379 0.033934 0.044604 0.105734 1N 1dz2 -0.033868 0.000435 0.000096 0.004469 -0.000165 0.000209 1N 1dxz -0.000069 0.014319 -0.002788 -0.000175 -0.005828 0.002582 1N 1dyz 0.002746 -0.002840 -0.014371 0.000115 -0.002347 -0.005838 1N 1dx2y2 -0.000661 0.000259 0.002818 0.000031 0.001566 0.003306 1N 1dxy 0.000154 -0.002324 0.000821 0.000011 0.002980 -0.001107 1N 2dz2 1.007364 0.046975 0.015227 1.184416 0.001859 0.000017 1N 2dxz -0.031616 0.973609 -0.190193 -0.045841 0.043099 -0.006251 1N 2dyz -0.010681 -0.192091 -0.971091 0.024027 0.030758 0.045215 1N 2dx2y2 -0.049107 -0.006335 0.083320 0.000064 0.180981 0.430286 1N 2dxy 0.018421 -0.051663 0.031913 -0.000753 0.430801 -0.183304 1N 1f0 -0.036074 0.000286 0.000034 0.000670 0.000221 -0.000137 1N 1f+1 0.003010 0.008571 -0.001873 -0.000027 0.003171 0.000201 1N 1f-1 -0.003134 -0.001543 -0.008830 -0.000010 0.002837 0.003403 1N 1f+2 0.005585 -0.001257 -0.005275 -0.000036 0.014604 0.034771 1N 1f-2 -0.001867 0.005625 -0.000764 -0.000040 0.034489 -0.014693 1N 1f+3 0.000097 -0.000153 -0.000110 -0.000048 0.000873 0.000830 1N 1f-3 -0.001996 0.000124 -0.000163 -0.000052 0.000659 -0.000870 2O 1s -0.000663 -0.000006 0.000002 0.016556 0.000007 0.000010 2O 2s -0.008002 -0.000044 -0.000014 0.038301 0.000023 0.000018 2O 3s 0.229781 0.001189 0.000650 0.034393 -0.000241 0.000187 2O 4s -1.421412 -0.007443 -0.004129 -1.372442 0.000554 -0.001836 2O 5s 2.959244 0.020174 0.008239 1.866892 -0.000165 0.002672 2O 1pz 0.093780 0.004594 0.001435 -0.070814 -0.000226 0.000152 2O 1px -0.001786 0.161708 -0.031832 0.001492 -0.004911 0.002258 2O 1py -0.001766 -0.031732 -0.161664 -0.000858 -0.001932 -0.004935 2O 2pz -0.739963 0.004044 0.000227 -0.637624 0.000668 -0.001291 2O 2px 0.019122 0.316666 -0.062172 0.014299 0.010906 -0.004499 2O 2py -0.018280 -0.062202 -0.316255 -0.007636 0.004749 0.010922 2O 3pz 0.068825 -0.007477 -0.001715 0.676329 -0.000031 0.000545 2O 3px 0.001618 -0.309533 0.061061 -0.015714 -0.020273 0.007968 2O 3py -0.010053 0.060599 0.309669 0.008250 -0.008845 -0.020191 2O 1dz2 -0.002426 -0.001186 -0.000357 0.012455 0.000011 0.000002 2O 1dxz -0.000051 -0.026990 0.005320 -0.000475 -0.000044 0.000029 2O 1dyz 0.000620 0.005290 0.026999 0.000260 -0.000020 -0.000040 2O 1dx2y2 0.000088 0.000599 -0.000182 0.000003 0.000297 0.000699 2O 1dxy -0.000048 -0.000699 -0.000490 -0.000006 0.000750 -0.000314 2O 2dz2 -0.300935 -0.011718 -0.003871 0.187987 0.003881 -0.003994 2O 2dxz 0.014012 -0.236796 0.048565 -0.006974 0.095281 -0.061545 2O 2dyz -0.013712 0.045195 0.240061 0.003689 0.016189 0.091608 2O 2dx2y2 -0.057383 0.019279 0.070457 0.001014 -0.348524 -0.817740 2O 2dxy 0.021059 -0.077624 0.008747 0.000719 -0.817763 0.343387 2O 1f0 -0.030654 0.000630 0.000162 0.019114 0.000073 -0.000016 2O 1f+1 0.001850 0.013592 -0.002602 -0.001066 -0.000193 -0.000061 2O 1f-1 -0.001598 -0.002720 -0.013489 0.000553 -0.000214 -0.000205 2O 1f+2 -0.001364 -0.000085 0.002114 0.000024 -0.001297 -0.003084 2O 1f-2 0.000550 -0.001411 0.000754 -0.000012 -0.003171 0.001349 2O 1f+3 -0.000029 -0.000029 0.000063 -0.000004 -0.000086 -0.000058 2O 1f-3 -0.000000 -0.000049 -0.000023 0.000002 -0.000087 0.000082 3Cl 1s 0.009998 0.001585 0.007918 -0.001013 -0.001291 -0.003067 3Cl 2s 0.005085 0.000795 0.003940 -0.000362 -0.001093 -0.002607 3Cl 3s -0.071137 -0.011266 -0.056307 0.007157 0.009314 0.022136 3Cl 4s 0.367836 0.054511 0.272174 -0.016677 -0.053014 -0.126097 3Cl 5s -0.653038 -0.113188 -0.567087 -0.081047 0.115171 0.274143 3Cl 1pz 0.007639 -0.005740 -0.029957 0.024760 -0.004357 -0.010312 3Cl 1px 0.000108 -0.002221 0.001068 -0.000487 -0.005036 0.002299 3Cl 1py -0.010572 -0.001429 -0.007389 0.005798 -0.008298 -0.019970 3Cl 2pz 0.008502 -0.005906 -0.030812 0.024266 -0.005343 -0.012620 3Cl 2px 0.000102 -0.001700 0.000974 -0.000462 -0.006119 0.002786 3Cl 2py -0.002052 -0.001976 -0.010393 0.011021 -0.011334 -0.027265 3Cl 3pz -0.035623 0.026212 0.136813 -0.111537 0.024692 0.058287 3Cl 3px -0.000361 0.006538 -0.004123 0.002117 0.028683 -0.013045 3Cl 3py 0.007306 0.008564 0.045124 -0.051879 0.052588 0.126508 3Cl 4pz 0.001328 -0.015191 -0.080008 0.048327 -0.018666 -0.043282 3Cl 4px -0.000966 0.015549 -0.001465 -0.000726 -0.031855 0.014026 3Cl 4py 0.060993 -0.004742 -0.026417 0.082972 -0.051682 -0.124306 3Cl 5pz -0.123454 0.039226 0.215918 -0.030313 -0.026028 -0.066858 3Cl 5px 0.004022 -0.087682 0.013164 0.000460 0.081368 -0.032567 3Cl 5py 0.282579 0.028698 0.140715 0.028576 -0.033884 -0.080105 3Cl 1dz2 0.094224 -0.014852 -0.071888 0.075412 0.032135 0.081570 3Cl 1dxz -0.006778 -0.036303 0.009043 -0.003672 -0.047975 0.019723 3Cl 1dyz 0.062881 -0.033786 -0.181734 0.108160 -0.016651 -0.032787 3Cl 1dx2y2 -0.016126 -0.000687 -0.007113 -0.056679 0.055317 0.131519 3Cl 1dxy -0.000138 0.034733 -0.002955 -0.001650 -0.138916 0.058128 3Cl 2dz2 0.096495 -0.010200 -0.057090 0.024465 -0.020642 -0.051072 3Cl 2dxz -0.002321 0.010389 -0.000603 0.000261 0.015611 -0.006455 3Cl 2dyz -0.005945 -0.008586 -0.046537 0.002157 0.016420 0.036795 3Cl 2dx2y2 0.102632 -0.005184 -0.028220 0.054456 -0.037870 -0.090582 3Cl 2dxy -0.001527 0.014164 -0.001633 -0.000391 0.046706 -0.019918 3Cl 1f0 0.019627 0.003802 0.023742 -0.030542 0.015176 0.036025 3Cl 1f+1 -0.002320 -0.014851 0.002887 0.000696 0.003236 -0.001415 3Cl 1f-1 -0.002997 -0.014731 -0.071803 0.011320 0.008988 0.022144 3Cl 1f+2 0.015665 0.008111 0.042817 -0.027418 0.022274 0.052882 3Cl 1f-2 -0.005292 -0.022804 0.006176 -0.001072 -0.009774 0.004803 3Cl 1f+3 0.000671 0.022684 -0.003135 -0.000474 -0.016308 0.007906 3Cl 1f-3 0.055405 0.003019 0.017568 0.032858 -0.026221 -0.062185 4Cl 1s 0.018156 0.006071 -0.005234 -0.001082 0.003300 0.000444 4Cl 2s 0.007758 0.003032 -0.002609 -0.000417 0.002805 0.000381 4Cl 3s -0.130088 -0.043160 0.037210 0.007647 -0.023819 -0.003203 4Cl 4s 0.704774 0.208284 -0.179406 -0.019022 0.135782 0.018220 4Cl 5s -1.259541 -0.434358 0.374156 -0.077086 -0.295288 -0.039603 4Cl 1pz 0.000196 -0.022809 0.019918 0.024745 0.011248 0.001500 4Cl 1px 0.028638 0.004230 -0.005258 -0.005112 -0.018975 0.000342 4Cl 1py 0.015698 0.003644 -0.000478 -0.002267 -0.009908 -0.006157 4Cl 2pz 0.004240 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-0.023395 0.030227 0.087692 -0.119809 4Cl 1dxy -0.028523 0.017559 0.007706 0.047915 0.112224 0.092509 4Cl 2dz2 0.148579 -0.043530 0.039005 0.023838 0.054533 0.006541 4Cl 2dxz 0.080510 0.034194 -0.023351 -0.002293 0.036187 -0.002952 4Cl 2dyz 0.050139 0.010945 -0.021609 -0.002300 0.018409 0.017728 4Cl 2dx2y2 -0.113319 0.002545 -0.018641 -0.027119 -0.054879 0.037228 4Cl 2dxy -0.198008 0.024414 -0.012076 -0.047147 -0.080697 -0.037287 4Cl 1f0 0.019891 0.017516 -0.016155 -0.030644 -0.038620 -0.005004 4Cl 1f+1 -0.004170 0.043725 -0.047145 -0.010008 0.020619 0.000404 4Cl 1f-1 0.004470 0.036527 -0.013817 -0.006451 0.011116 0.004583 4Cl 1f+2 0.001147 -0.004129 0.030486 0.014498 0.030586 -0.005493 4Cl 1f-2 -0.023842 -0.035370 0.015245 0.023028 0.047968 0.011860 4Cl 1f+3 -0.000199 -0.015874 -0.016467 0.001003 0.003985 -0.017612 4Cl 1f-3 0.043789 0.013421 -0.011760 0.032745 0.067075 0.008821 5Cl 1s 0.022468 -0.007397 -0.002568 -0.001032 -0.002001 0.002663 5Cl 2s 0.009209 -0.003701 -0.001285 -0.000384 -0.001695 0.002269 5Cl 3s -0.161226 0.052569 0.018250 0.007287 0.014445 -0.019218 5Cl 4s 0.881894 -0.252477 -0.087692 -0.017022 -0.082397 0.109517 5Cl 5s -1.578467 0.528191 0.182943 -0.081529 0.179192 -0.237854 5Cl 1pz -0.005614 0.028879 0.009936 0.024808 -0.007368 0.009738 5Cl 1px -0.037938 0.004278 0.002775 0.004029 -0.013243 0.012856 5Cl 1py 0.021593 -0.003379 0.000959 -0.002295 0.002606 -0.011414 5Cl 2pz 0.000938 0.029898 0.010306 0.024466 -0.009083 0.011975 5Cl 2px -0.017703 0.007006 0.003421 0.008506 -0.017838 0.017844 5Cl 2py 0.009846 -0.004779 -0.000025 -0.004898 0.004141 -0.015149 5Cl 3pz -0.002743 -0.132646 -0.045717 -0.112497 0.041983 -0.055390 5Cl 3px 0.075516 -0.030575 -0.014465 -0.040263 0.082817 -0.082783 5Cl 3py -0.042260 0.020519 0.000809 0.023191 -0.019026 0.070528 5Cl 4pz 0.019649 0.077872 0.026976 0.050656 -0.032006 0.042150 5Cl 4px 0.101314 0.022892 -0.000395 0.069825 -0.083318 0.080793 5Cl 4py -0.056180 -0.007544 -0.017199 -0.040462 0.016256 -0.071588 5Cl 5pz 0.103878 -0.210490 -0.073218 -0.028240 -0.045171 0.059555 5Cl 5px 0.609062 -0.117861 0.006317 0.025704 -0.008857 0.085234 5Cl 5py -0.354612 0.035231 0.094304 -0.015074 0.085856 0.011749 5Cl 1dz2 0.114104 0.081967 0.028202 0.082690 0.050802 -0.066714 5Cl 1dxz 0.002192 0.140591 0.067680 0.089862 -0.048321 0.016486 5Cl 1dyz 0.006901 -0.094559 0.000029 -0.050902 -0.024607 -0.050026 5Cl 1dx2y2 -0.031960 0.003030 -0.032349 0.026196 -0.145096 -0.023192 5Cl 1dxy 0.051175 0.017833 -0.013334 -0.046277 0.014867 -0.142525 5Cl 2dz2 0.165391 0.059660 0.020408 0.024394 -0.031304 0.041505 5Cl 2dxz -0.140220 0.034607 0.006153 -0.000977 0.032541 -0.027760 5Cl 2dyz 0.083343 -0.016521 -0.015643 -0.000355 -0.001847 0.029449 5Cl 2dx2y2 -0.140375 -0.011953 -0.016783 -0.026918 0.063641 -0.011403 5Cl 2dxy 0.250129 0.030546 0.003037 0.047835 -0.030425 0.082477 5Cl 1f0 0.020865 -0.015827 -0.005344 -0.029235 0.024832 -0.032454 5Cl 1f+1 0.002509 0.061091 0.029708 0.013772 0.009883 -0.010227 5Cl 1f-1 0.003384 -0.041803 0.000656 -0.008028 -0.002752 0.008195 5Cl 1f+2 -0.003568 0.011570 0.023559 0.013681 -0.026986 0.017966 5Cl 1f-2 0.021603 -0.034658 -0.000754 -0.024293 0.027649 -0.046123 5Cl 1f+3 0.000652 -0.008046 0.022478 0.000041 0.013474 0.010943 5Cl 1f-3 0.039502 -0.018322 -0.006354 0.031800 -0.039556 0.051501 108 109 110 111 112 113 1.58898 1.58947 1.66332 1.67693 1.67742 1.70077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000014 0.000079 0.000027 -0.000048 0.000093 -0.003999 0Fe 2s 0.000013 -0.000008 0.000018 -0.000157 0.000104 -0.015625 0Fe 3s 0.000217 0.001081 0.000397 -0.000920 0.001445 -0.080884 0Fe 4s -0.000366 -0.001038 -0.000705 0.003258 -0.003269 0.298339 0Fe 5s -0.001094 0.001992 0.007759 -0.048847 0.042739 -4.709025 0Fe 6s 0.000464 0.000956 0.000174 0.000174 0.000860 0.045979 0Fe 1pz -0.004005 0.001488 -0.000028 0.000090 0.000347 0.026879 0Fe 1px -0.177228 -0.028833 -0.000993 0.000620 0.000400 -0.001002 0Fe 1py 0.028919 -0.176439 -0.000055 0.000345 -0.001057 0.000365 0Fe 2pz 0.015604 -0.005760 0.000130 -0.000415 -0.001248 -0.108724 0Fe 2px 0.690222 0.112295 0.003933 -0.002661 -0.001627 0.004016 0Fe 2py -0.112624 0.687192 0.000216 -0.001418 0.004428 -0.001470 0Fe 3pz -0.025340 0.009242 -0.000210 0.000614 0.002038 0.157295 0Fe 3px -1.120690 -0.182352 -0.006863 0.006301 0.003244 -0.006315 0Fe 3py 0.182881 -1.116320 -0.000396 0.002768 -0.009392 0.002394 0Fe 1dz2 -0.000873 0.000195 -0.000039 0.000217 -0.000683 0.053774 0Fe 1dxz -0.024478 -0.003484 0.000492 -0.009135 -0.001833 -0.002001 0Fe 1dyz 0.004351 -0.023572 0.000029 -0.001998 0.009165 0.001075 0Fe 1dx2y2 -0.003466 0.025589 -0.000102 -0.000441 0.002914 0.000047 0Fe 1dxy 0.025000 0.004428 0.000191 -0.003040 -0.000942 0.000109 0Fe 2dz2 -0.002062 0.000834 -0.000011 -0.000307 -0.000719 0.018226 0Fe 2dxz -0.050995 -0.006363 0.000609 -0.015794 -0.003114 -0.000497 0Fe 2dyz 0.009899 -0.048190 -0.000108 -0.003671 0.016198 0.000571 0Fe 2dx2y2 -0.014117 0.096292 -0.000016 -0.001524 0.008441 -0.000055 0Fe 2dxy 0.094768 0.015902 0.000671 -0.008842 -0.002512 0.000282 0Fe 3dz2 0.011199 -0.002875 0.001409 -0.004302 0.012592 -0.698754 0Fe 3dxz 0.281906 0.035211 -0.004844 0.109790 0.021441 0.024477 0Fe 3dyz -0.054511 0.266330 0.000549 0.025213 -0.112212 -0.015378 0Fe 3dx2y2 0.077357 -0.528871 0.000256 0.008666 -0.050191 0.000690 0Fe 3dxy -0.520710 -0.087439 -0.003782 0.053178 0.015630 -0.001410 0Fe 4pz 0.046802 -0.021504 -0.007290 0.038992 -0.043575 3.593438 0Fe 4px 2.012241 0.327572 0.014243 -0.019080 -0.008265 -0.069003 0Fe 4py -0.328828 2.010435 0.000974 -0.004942 0.021946 0.037858 0Fe 4dz2 -0.000597 0.001324 0.001401 -0.010494 0.003077 -0.740330 0Fe 4dxz -0.019027 -0.010218 -0.000853 -0.098758 -0.020565 0.027294 0Fe 4dyz -0.003663 -0.027805 0.000506 -0.023173 0.093091 -0.015344 0Fe 4dx2y2 0.054645 -0.339993 0.000092 -0.015634 0.077395 -0.000101 0Fe 4dxy -0.339408 -0.052072 0.000616 -0.076528 -0.018206 -0.001220 0Fe 1f0 -0.000693 0.000248 0.000049 -0.000417 0.000042 -0.022499 0Fe 1f+1 -0.013461 -0.001240 0.000101 -0.004043 -0.000977 0.001140 0Fe 1f-1 0.002948 -0.012193 0.000025 -0.000757 0.003922 -0.000567 0Fe 1f+2 -0.003870 0.027321 0.000618 0.000761 -0.002714 0.000110 0Fe 1f-2 0.026680 0.004623 0.000285 0.002499 0.000374 -0.000334 0Fe 1f+3 0.000247 0.000713 -0.023566 -0.000934 -0.000286 -0.000018 0Fe 1f-3 0.000735 -0.000250 0.000130 0.000181 0.000043 0.013827 1N 1s 0.000107 -0.000139 0.000033 -0.000348 0.000044 -0.043298 1N 2s 0.000354 -0.000453 0.000095 -0.001066 0.000085 -0.134980 1N 3s -0.003427 0.004077 -0.000231 0.005716 0.001803 0.844051 1N 4s 0.008512 -0.009078 0.000358 -0.011036 -0.003483 -1.742879 1N 5s -0.003341 -0.005364 -0.007952 0.040428 -0.043674 3.514840 1N 1pz 0.006688 -0.002124 -0.000034 0.000610 -0.000700 0.108083 1N 1px 0.261393 0.042775 0.001759 -0.019530 -0.004252 -0.001434 1N 1py -0.042496 0.260477 -0.000560 -0.004882 0.021809 0.001157 1N 2pz -0.007834 0.004748 0.000775 -0.002477 0.005570 -0.121898 1N 2px -0.135423 -0.022543 -0.001943 0.042499 0.008937 0.002127 1N 2py 0.021910 -0.135208 0.000623 0.009705 -0.044287 -0.001548 1N 3pz -0.003759 0.000346 -0.007546 0.045709 -0.038750 4.626155 1N 3px -0.315207 -0.050477 -0.007398 0.014724 0.004648 -0.100577 1N 3py 0.050809 -0.313543 0.000132 0.004472 -0.022772 0.053886 1N 1dz2 0.000361 -0.000083 0.000006 0.000070 0.000151 -0.005945 1N 1dxz 0.007789 0.001563 -0.000180 0.003843 0.000795 0.000199 1N 1dyz -0.001089 0.008127 0.000018 0.000856 -0.003939 -0.000154 1N 1dx2y2 -0.002247 0.012669 -0.000008 0.000119 -0.000856 0.000053 1N 1dxy 0.012674 0.001802 -0.000001 0.000806 0.000249 0.000049 1N 2dz2 -0.008415 0.001462 -0.001949 0.009535 -0.008640 0.728778 1N 2dxz -0.233694 -0.030571 -0.003518 0.025322 0.006186 -0.028279 1N 2dyz 0.043854 -0.223782 0.000221 0.006445 -0.028245 0.014972 1N 2dx2y2 -0.045486 0.320139 -0.000089 0.000973 -0.005812 0.000450 1N 2dxy 0.312574 0.053950 0.000520 0.004730 0.001119 0.000370 1N 1f0 -0.000767 0.000420 0.000045 -0.000180 0.000255 -0.006817 1N 1f+1 -0.009409 -0.001498 -0.000033 -0.000300 -0.000077 0.000372 1N 1f-1 0.001527 -0.009354 -0.000005 -0.000044 0.000309 -0.000204 1N 1f+2 0.000152 0.000793 0.000042 0.000092 -0.000351 0.000053 1N 1f-2 0.000179 0.000295 -0.000011 0.000367 0.000086 -0.000050 1N 1f+3 0.000089 0.000099 -0.001461 -0.000071 -0.000028 -0.000110 1N 1f-3 0.000007 -0.000159 0.000007 0.000029 -0.000017 0.001529 2O 1s 0.000020 -0.000006 -0.000023 0.000142 -0.000100 0.015879 2O 2s 0.000030 -0.000001 -0.000052 0.000343 -0.000219 0.040273 2O 3s 0.000655 -0.000634 -0.000154 0.000328 -0.001060 -0.029463 2O 4s -0.004369 0.003545 0.002674 -0.013430 0.013922 -1.162244 2O 5s 0.002529 0.002654 -0.004462 0.032608 -0.020284 3.809706 2O 1pz -0.000062 0.000062 -0.000124 0.001119 -0.000248 0.097434 2O 1px -0.009231 -0.001504 -0.000889 0.018369 0.004066 -0.002180 2O 1py 0.001476 -0.009391 0.000041 0.004036 -0.018460 0.001062 2O 2pz -0.003990 0.003333 0.001420 -0.006220 0.008017 -0.441287 2O 2px -0.039335 -0.006426 -0.000648 -0.001433 -0.000454 0.010007 2O 2py 0.006442 -0.039273 0.000022 -0.000335 0.001155 -0.005219 2O 3pz 0.000616 0.001619 -0.000969 0.007855 -0.004538 1.107869 2O 3px 0.041329 0.006542 0.003328 -0.041689 -0.008945 -0.025763 2O 3py -0.006531 0.041125 -0.000128 -0.008957 0.043038 0.013647 2O 1dz2 0.000063 -0.000019 -0.000007 0.000020 -0.000096 0.006104 2O 1dxz 0.001501 0.000241 0.000116 -0.001347 -0.000298 -0.000251 2O 1dyz -0.000245 0.001508 -0.000004 -0.000292 0.001395 0.000138 2O 1dx2y2 -0.000027 -0.000060 -0.000002 0.000070 -0.000169 -0.000000 2O 1dxy 0.000016 -0.000038 -0.000002 0.000149 0.000002 -0.000002 2O 2dz2 -0.014187 0.005743 0.000127 -0.000883 0.000051 0.119358 2O 2dxz -0.296236 -0.055858 0.000320 -0.032263 -0.006616 -0.005404 2O 2dyz 0.042530 -0.305530 0.000029 -0.006467 0.031697 0.003021 2O 2dx2y2 0.058220 -0.325137 0.000140 0.001057 -0.002335 -0.000183 2O 2dxy -0.334342 -0.045487 -0.000619 0.002980 0.000413 -0.000560 2O 1f0 0.000001 0.000109 0.000027 -0.000097 0.000140 0.006421 2O 1f+1 0.002954 0.000597 0.000057 -0.001236 -0.000275 -0.000332 2O 1f-1 -0.000378 0.003093 -0.000017 -0.000280 0.001306 0.000198 2O 1f+2 -0.000615 0.003183 -0.000004 0.000083 -0.000146 0.000012 2O 1f-2 0.003272 0.000402 0.000010 0.000091 -0.000038 0.000007 2O 1f+3 0.000021 0.000096 -0.000021 -0.000000 -0.000005 -0.000005 2O 1f-3 0.000091 -0.000031 0.000000 0.000003 -0.000001 0.000008 3Cl 1s -0.002421 0.014965 0.000004 0.000049 -0.000211 0.001111 3Cl 2s -0.001290 0.007969 0.000001 0.000029 -0.000146 0.000253 3Cl 3s 0.017953 -0.110982 -0.000031 -0.000360 0.001541 -0.008386 3Cl 4s -0.114519 0.707915 0.000158 0.002049 -0.008540 0.057250 3Cl 5s 0.256333 -1.582715 -0.000288 -0.003639 0.014030 -0.152537 3Cl 1pz 0.004351 -0.026069 -0.000182 -0.000257 0.001154 0.010524 3Cl 1px 0.006112 0.001466 -0.007850 -0.004556 -0.000955 -0.000251 3Cl 1py 0.002606 -0.016263 0.000043 -0.000157 -0.000223 -0.028666 3Cl 2pz 0.003438 -0.020431 -0.000203 -0.000453 0.001877 0.009420 3Cl 2px 0.005924 0.001372 -0.009435 -0.005816 -0.001209 -0.000212 3Cl 2py -0.001205 0.007279 0.000047 -0.000036 -0.000866 -0.030843 3Cl 3pz -0.016521 0.098159 0.000982 0.002139 -0.008850 -0.045518 3Cl 3px -0.028561 -0.006589 0.044982 0.027581 0.005748 0.001050 3Cl 3py 0.005236 -0.031513 -0.000222 0.000183 0.004104 0.148712 3Cl 4pz 0.002992 -0.016008 -0.000654 -0.002758 0.010081 0.002703 3Cl 4px 0.016843 0.003405 -0.034051 -0.023374 -0.004895 -0.000098 3Cl 4py -0.032297 0.198767 0.000129 0.000690 -0.006136 -0.090409 3Cl 5pz -0.058033 0.353653 -0.000099 0.007234 -0.026692 0.036811 3Cl 5px -0.040281 -0.012741 0.000592 0.033920 0.008099 -0.000553 3Cl 5py -0.098235 0.608269 0.000175 -0.000821 0.003018 0.040313 3Cl 1dz2 0.050691 -0.348476 -0.020597 0.096472 -0.510385 -0.509853 3Cl 1dxz -0.142905 -0.015493 -0.659356 -0.303672 -0.037490 0.027545 3Cl 1dyz 0.019757 -0.079208 -0.003238 -0.105500 0.478420 -0.085736 3Cl 1dx2y2 0.038831 -0.208993 0.010281 -0.117318 0.576615 0.274222 3Cl 1dxy 0.290371 0.049769 -0.152845 -0.046802 -0.021760 -0.000640 3Cl 2dz2 -0.043523 0.294446 0.015694 -0.073257 0.389896 0.439051 3Cl 2dxz 0.102197 0.013008 0.503850 0.236602 0.029472 -0.022637 3Cl 2dyz 0.016088 -0.124266 0.002503 0.082018 -0.371739 0.079200 3Cl 2dx2y2 -0.058303 0.339536 -0.007888 0.092345 -0.453212 -0.195492 3Cl 2dxy -0.162059 -0.025280 0.118479 0.036516 0.016687 0.000102 3Cl 1f0 0.011828 -0.081227 -0.000096 -0.001892 0.006929 -0.003696 3Cl 1f+1 -0.023626 -0.002926 -0.001867 -0.007382 -0.001257 0.001064 3Cl 1f-1 0.010065 -0.072074 -0.000219 0.007629 -0.031758 0.041242 3Cl 1f+2 0.015557 -0.092488 -0.000191 -0.003486 0.014671 0.021265 3Cl 1f-2 -0.050244 -0.008233 -0.003733 0.012800 0.003683 -0.001662 3Cl 1f+3 -0.002659 -0.002087 -0.003727 0.028506 0.006277 0.000032 3Cl 1f-3 -0.018587 0.107898 0.000146 -0.004085 0.019260 -0.000280 4Cl 1s -0.011743 -0.009596 -0.000062 -0.000145 0.000080 0.001131 4Cl 2s -0.006241 -0.005142 -0.000035 -0.000086 0.000051 0.000293 4Cl 3s 0.087085 0.071156 0.000464 0.001046 -0.000577 -0.008533 4Cl 4s -0.555623 -0.453530 -0.003024 -0.005204 0.003022 0.058014 4Cl 5s 1.241866 1.012845 0.006832 0.005390 -0.004917 -0.153452 4Cl 1pz 0.019956 0.016184 -0.000065 0.000760 -0.000399 0.010801 4Cl 1px -0.009206 -0.011627 0.003734 -0.000643 -0.001887 0.024288 4Cl 1py -0.009672 -0.000286 -0.006849 0.001108 0.003100 0.014212 4Cl 2pz 0.015400 0.012477 -0.000285 0.001336 -0.000517 0.009785 4Cl 2px 0.006929 0.001487 0.004641 -0.000636 -0.002545 0.025940 4Cl 2py -0.000462 0.007122 -0.008223 0.001640 0.003956 0.015200 4Cl 3pz -0.073989 -0.059984 0.001166 -0.006180 0.002481 -0.047267 4Cl 3px -0.030770 -0.005293 -0.021954 0.002934 0.011999 -0.125205 4Cl 3py 0.003578 -0.033142 0.039085 -0.007761 -0.018702 -0.073306 4Cl 4pz 0.010120 0.008180 -0.001458 0.007415 -0.002334 0.004316 4Cl 4px 0.141381 0.103258 0.017187 -0.001732 -0.010678 0.075298 4Cl 4py 0.067812 0.076827 -0.029083 0.007541 0.015987 0.043760 4Cl 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0.019944 0.000985 1N 3s 0.001551 -0.006354 0.002396 -1.667683 -0.209500 -0.011589 1N 4s -0.002822 0.016802 -0.005426 4.764152 0.611450 0.032683 1N 5s -0.001602 -0.030025 0.027556 -0.360782 -0.006941 0.012363 1N 1pz 0.000067 -0.001976 -0.001322 -0.067321 -0.005136 0.002825 1N 1px -0.000821 -0.083673 -0.060541 0.001825 -0.008171 0.110685 1N 1py -0.000660 -0.060211 0.085846 0.015451 -0.108324 -0.006227 1N 2pz 0.000709 0.000229 -0.000593 -1.722802 -0.236909 -0.016825 1N 2px 0.001522 0.112774 0.080580 0.038605 0.008639 -0.045359 1N 2py 0.000704 0.079650 -0.113734 -0.029683 0.039039 0.000794 1N 3pz -0.000685 -0.044882 0.038280 -3.920461 -0.456883 -0.008114 1N 3px -0.001169 0.028451 0.022336 0.078850 0.033344 -0.276717 1N 3py 0.002474 0.026070 -0.036895 -0.077156 0.276125 0.022347 1N 1dz2 -0.000008 0.000139 0.000262 -0.000967 -0.000059 0.000106 1N 1dxz 0.000043 0.005622 0.003684 -0.000043 -0.000083 0.002229 1N 1dyz 0.000059 0.004172 -0.005593 0.000220 -0.002254 -0.000233 1N 1dx2y2 0.000058 0.005621 -0.008124 -0.000328 0.002520 0.000024 1N 1dxy 0.000134 0.008085 0.005936 -0.000036 0.000187 -0.002592 1N 2dz2 -0.000526 -0.006016 0.003959 0.515037 0.072287 -0.003457 1N 2dxz -0.001128 -0.044467 -0.032838 -0.022809 0.019527 -0.298102 1N 2dyz 0.000538 -0.025239 0.041469 -0.024346 0.299761 0.021705 1N 2dx2y2 0.000782 0.086618 -0.119474 -0.000903 0.001685 0.005811 1N 2dxy 0.002677 0.121362 0.084649 0.000607 -0.006248 -0.011866 1N 1f0 0.000034 -0.000223 -0.000492 -0.066709 -0.009248 -0.001117 1N 1f+1 -0.000049 -0.005135 -0.003321 0.003625 0.001108 -0.008340 1N 1f-1 -0.000029 -0.003772 0.005007 -0.002860 0.008174 0.000630 1N 1f+2 -0.000037 -0.002789 0.004255 -0.000022 -0.000032 0.000292 1N 1f-2 -0.000126 -0.004357 -0.003345 0.000126 -0.000207 -0.000154 1N 1f+3 0.000783 -0.000177 0.000009 0.000063 0.000002 0.000124 1N 1f-3 -0.000013 -0.000110 -0.000124 -0.002117 -0.000063 0.000014 2O 1s 0.000010 -0.000111 0.000091 -0.005914 -0.000570 0.000024 2O 2s 0.000031 -0.000288 0.000216 -0.022593 -0.002452 -0.000012 2O 3s -0.000256 0.000440 0.000397 0.287329 0.037884 0.002601 2O 4s 0.000627 0.007621 -0.009795 -0.733824 -0.113335 -0.013869 2O 5s 0.001617 -0.036088 0.024437 -5.223466 -0.644049 -0.018158 2O 1pz 0.000011 -0.001380 0.000183 -0.247819 -0.032380 -0.001823 2O 1px -0.000390 -0.019470 -0.013444 0.005097 0.003301 -0.036517 2O 1py -0.000014 -0.013774 0.019322 -0.006558 0.036341 0.002930 2O 2pz 0.000673 0.002108 -0.005104 -0.985393 -0.138316 -0.012686 2O 2px -0.000164 -0.004719 -0.002667 0.021520 0.006437 -0.041911 2O 2py 0.000156 -0.002477 0.003602 -0.016802 0.040909 0.002963 2O 3pz 0.000862 -0.010546 0.005312 -1.951366 -0.246549 -0.009048 2O 3px 0.000227 -0.014929 -0.011524 0.046401 0.004847 0.000392 2O 3py -0.000731 -0.011860 0.017046 -0.023837 -0.004780 -0.000861 2O 1dz2 0.000000 -0.000027 0.000066 0.001099 0.000302 0.000201 2O 1dxz 0.000019 0.000560 0.000333 0.000047 -0.000321 0.003893 2O 1dyz -0.000020 0.000347 -0.000470 0.000451 -0.003934 -0.000298 2O 1dx2y2 0.000001 0.000183 -0.000287 0.000024 -0.000225 -0.000107 2O 1dxy 0.000004 0.000299 0.000226 -0.000006 0.000065 0.000332 2O 2dz2 0.000209 -0.003887 -0.003230 -0.926080 -0.127664 -0.015676 2O 2dxz -0.001418 -0.069766 -0.044969 0.035819 0.021202 -0.225798 2O 2dyz -0.000381 -0.049475 0.066865 -0.045683 0.223873 0.016467 2O 2dx2y2 -0.000472 -0.048612 0.071231 0.001783 -0.013558 0.004582 2O 2dxy -0.001840 -0.071614 -0.052973 0.001028 -0.005412 0.008696 2O 1f0 0.000041 -0.000238 -0.000385 -0.069716 -0.009357 -0.000613 2O 1f+1 -0.000054 -0.004003 -0.002967 0.003849 0.000526 -0.000027 2O 1f-1 -0.000024 -0.002722 0.004067 -0.001947 -0.000100 0.000026 2O 1f+2 0.000018 0.002031 -0.002549 -0.000112 0.000331 -0.000000 2O 1f-2 0.000051 0.002620 0.001643 0.000071 0.000021 -0.000399 2O 1f+3 0.000015 0.000090 -0.000048 0.000000 0.000010 -0.000008 2O 1f-3 0.000001 0.000042 0.000086 -0.000073 -0.000014 -0.000011 3Cl 1s 0.000021 0.005638 -0.007946 0.002215 -0.002976 -0.000279 3Cl 2s 0.000003 0.003215 -0.004515 0.001402 -0.000843 -0.000099 3Cl 3s -0.000162 -0.042089 0.059327 -0.016588 0.022889 0.002134 3Cl 4s 0.001151 0.267011 -0.376490 0.107047 -0.180968 -0.016150 3Cl 5s -0.003567 -0.643436 0.908107 -0.281487 0.492725 0.043236 3Cl 1pz 0.000726 -0.005634 0.008353 0.008605 -0.001546 -0.000506 3Cl 1px 0.033558 0.010947 0.007879 -0.000230 0.000719 -0.012394 3Cl 1py -0.000284 -0.022550 0.032169 -0.004479 0.042991 0.003459 3Cl 2pz 0.000833 -0.003797 0.005779 0.010544 -0.003790 -0.000726 3Cl 2px 0.037502 0.011808 0.008605 -0.000254 0.000803 -0.013341 3Cl 2py -0.000286 -0.019064 0.027322 -0.002934 0.040863 0.003285 3Cl 3pz -0.004032 0.019229 -0.029216 -0.052038 0.017803 0.003507 3Cl 3px -0.181534 -0.057327 -0.041738 0.001261 -0.003901 0.065395 3Cl 3py 0.001406 0.094342 -0.135203 0.015103 -0.202128 -0.016282 3Cl 4pz 0.002901 0.001893 -0.001369 0.044618 -0.014001 -0.002263 3Cl 4px 0.122644 0.033087 0.024749 -0.000822 0.001504 -0.028513 3Cl 4py -0.000777 -0.027469 0.040473 0.005037 0.078813 0.006546 3Cl 5pz 0.000517 0.082710 -0.115866 0.141919 -0.205313 -0.020209 3Cl 5px 0.018902 0.031379 0.024916 -0.003475 0.010535 -0.112184 3Cl 5py 0.001057 0.256108 -0.361130 0.096296 -0.173349 -0.014948 3Cl 1dz2 -0.004902 0.143135 -0.153579 -0.215850 -0.445473 -0.041956 3Cl 1dxz -0.146486 0.651173 0.476302 0.008239 0.028045 -0.266489 3Cl 1dyz 0.013154 0.064732 -0.100274 0.376103 -0.175688 -0.027916 3Cl 1dx2y2 0.004190 -0.164422 0.201141 0.148652 -0.317617 -0.020052 3Cl 1dxy 0.654755 -0.171897 -0.113126 -0.012441 0.032556 -0.428425 3Cl 2dz2 0.003989 -0.096054 0.095042 0.191965 0.389951 0.037406 3Cl 2dxz 0.114045 -0.546399 -0.400469 -0.007084 -0.026707 0.252350 3Cl 2dyz -0.010624 -0.097919 0.146012 -0.360335 0.220362 0.030965 3Cl 2dx2y2 -0.003180 0.196009 -0.250330 -0.125370 0.235747 0.013893 3Cl 2dxy -0.518107 0.152057 0.098973 0.011685 -0.031992 0.411574 3Cl 1f0 0.000304 -0.028552 0.035860 0.063489 0.096068 0.006992 3Cl 1f+1 0.007389 -0.041898 -0.031220 -0.003699 -0.001578 0.013070 3Cl 1f-1 0.000442 -0.032838 0.041669 0.047253 0.190429 0.016775 3Cl 1f+2 0.000130 -0.015172 0.022693 -0.025527 0.118453 0.006194 3Cl 1f-2 0.007111 -0.072290 -0.052823 -0.002560 -0.007983 0.085690 3Cl 1f+3 -0.002057 0.018254 0.013325 0.000170 -0.001717 0.059203 3Cl 1f-3 0.000743 0.013866 -0.024530 0.085059 -0.208139 -0.014332 4Cl 1s -0.000300 -0.009800 -0.000959 0.001849 0.001934 -0.002200 4Cl 2s -0.000248 -0.005546 -0.000588 0.001393 0.000591 -0.000488 4Cl 3s 0.002217 0.073172 0.007145 -0.013734 -0.014830 0.017001 4Cl 4s -0.012911 -0.464715 -0.044681 0.082166 0.115067 -0.139206 4Cl 5s 0.026277 1.119436 0.105741 -0.208318 -0.316463 0.393233 4Cl 1pz -0.000137 0.010312 0.000903 0.007419 0.001862 -0.001954 4Cl 1px -0.016964 -0.035247 0.003715 -0.001814 0.015653 -0.033195 4Cl 1py 0.029087 -0.019199 -0.013444 -0.002518 0.021466 -0.011318 4Cl 2pz -0.000269 0.007202 0.000363 0.008758 0.003467 -0.003776 4Cl 2px -0.018977 -0.030101 0.004698 -0.002826 0.013615 -0.031673 4Cl 2py 0.032738 -0.016208 -0.014171 -0.003208 0.021525 -0.009904 4Cl 3pz 0.001225 -0.036363 -0.002170 -0.043456 -0.016409 0.017768 4Cl 3px 0.091491 0.148807 -0.022599 0.013589 -0.068184 0.156629 4Cl 3py -0.158434 0.080260 0.068723 0.015566 -0.106139 0.049585 4Cl 4pz -0.001254 -0.000927 -0.001489 0.037635 0.014282 -0.012630 4Cl 4px -0.061148 -0.045406 0.016546 -0.014626 0.021278 -0.057770 4Cl 4py 0.108368 -0.023556 -0.037487 -0.011884 0.043550 -0.017207 4Cl 5pz -0.003718 -0.143688 -0.016093 0.105365 0.133496 -0.178395 4Cl 5px 0.000943 0.387533 0.055713 -0.059667 -0.142620 0.082212 4Cl 5py 0.022187 0.221994 -0.014127 -0.043265 0.029572 0.118112 4Cl 1dz2 0.004799 -0.219679 0.007663 -0.288155 0.195139 -0.351061 4Cl 1dxz 0.089827 0.059059 0.422234 -0.274846 -0.239396 0.084413 4Cl 1dyz -0.128146 0.110528 -0.689706 -0.209367 0.122090 0.215238 4Cl 1dx2y2 0.563762 -0.159285 0.162448 -0.067522 0.210559 0.362175 4Cl 1dxy -0.339345 -0.215541 -0.105112 -0.053554 -0.362974 0.130582 4Cl 2dz2 -0.005243 0.142353 -0.009865 0.256951 -0.169824 0.310217 4Cl 2dxz -0.072576 -0.115594 -0.362840 0.257244 0.252383 -0.115936 4Cl 2dyz 0.098982 -0.130163 0.575123 0.194507 -0.100889 -0.223853 4Cl 2dx2y2 -0.445435 0.186599 -0.139857 0.061692 -0.223911 -0.317981 4Cl 2dxy 0.272715 0.267730 0.100668 0.045884 0.313822 -0.077478 4Cl 1f0 -0.001929 0.051708 -0.002332 0.083475 -0.044224 0.077907 4Cl 1f+1 -0.001845 -0.045296 -0.026483 -0.072775 0.086554 -0.131749 4Cl 1f-1 0.004614 -0.030418 0.041163 -0.036420 0.038178 -0.085525 4Cl 1f+2 0.009867 -0.020626 0.081526 0.012411 -0.024620 -0.090093 4Cl 1f-2 -0.003957 -0.019948 -0.048434 -0.001058 0.101203 -0.066201 4Cl 1f+3 -0.006644 0.000903 -0.027124 0.005202 -0.048324 -0.038854 4Cl 1f-3 0.002805 -0.029749 -0.003917 0.042806 0.132914 -0.179989 5Cl 1s 0.000294 0.004201 0.008840 0.001985 0.001522 0.002569 5Cl 2s 0.000260 0.002401 0.005003 0.001492 0.000456 0.000662 5Cl 3s -0.002162 -0.031357 -0.066007 -0.014755 -0.011672 -0.019800 5Cl 4s 0.012229 0.198786 0.419231 0.088530 0.090654 0.159196 5Cl 5s -0.023700 -0.477675 -1.010749 -0.221274 -0.250672 -0.443776 5Cl 1pz -0.000148 -0.004444 -0.011037 0.007646 0.000825 -0.000026 5Cl 1px -0.017132 -0.008370 -0.033580 0.000838 -0.010466 -0.035499 5Cl 1py -0.028947 0.019309 0.013255 -0.002177 0.019513 0.014453 5Cl 2pz -0.000012 -0.002646 -0.008258 0.009135 0.002149 0.001910 5Cl 2px -0.019308 -0.005894 -0.029196 0.001752 -0.008730 -0.033861 5Cl 2py -0.032476 0.018900 0.010211 -0.002857 0.019674 0.013069 5Cl 3pz 0.000133 0.013825 0.041268 -0.045245 -0.009980 -0.008496 5Cl 3px 0.092972 0.029596 0.144149 -0.008365 0.043966 0.167382 5Cl 3py 0.157292 -0.092331 -0.051043 0.013916 -0.097034 -0.065127 5Cl 4pz 0.000449 0.003344 -0.003231 0.039167 0.010299 0.008328 5Cl 4px -0.062800 -0.000980 -0.047478 0.011085 -0.012195 -0.062271 5Cl 4py -0.107281 0.043239 0.008928 -0.011095 0.039774 0.023730 5Cl 5pz 0.005005 0.072754 0.142226 0.113996 0.109000 0.199223 5Cl 5px -0.000097 0.179998 0.336756 0.059757 0.122004 0.098253 5Cl 5py -0.021321 -0.062733 -0.213708 -0.046493 0.046460 -0.116219 5Cl 1dz2 -0.002287 0.102357 0.202137 -0.261867 0.156930 0.385667 5Cl 1dxz 0.074807 0.409060 -0.092268 0.295949 0.223030 0.065262 5Cl 1dyz 0.117158 0.600769 -0.336437 -0.214767 0.166679 -0.191857 5Cl 1dx2y2 -0.573664 -0.117105 0.205262 -0.080556 0.251936 -0.322363 5Cl 1dxy -0.335728 -0.193967 -0.160767 0.064069 0.335948 0.184675 5Cl 2dz2 0.002586 -0.071338 -0.135529 0.232481 -0.138543 -0.342539 5Cl 2dxz -0.061695 -0.375785 0.014319 -0.277591 -0.232249 -0.104869 5Cl 2dyz -0.090494 -0.486121 0.319403 0.200665 -0.145608 0.205204 5Cl 2dx2y2 0.453913 0.086321 -0.220100 0.073388 -0.257462 0.278862 5Cl 2dxy 0.269235 0.203314 0.210477 -0.054107 -0.295573 -0.124705 5Cl 1f0 0.002190 -0.020720 -0.050636 0.090203 -0.039310 -0.097714 5Cl 1f+1 -0.003980 -0.046259 -0.022841 0.061735 -0.065805 -0.125774 5Cl 1f-1 -0.004729 -0.032994 0.041767 -0.035008 0.016889 0.084899 5Cl 1f+2 -0.012006 -0.065820 0.047177 0.009977 -0.034482 0.095997 5Cl 1f-2 -0.004484 -0.052467 -0.006147 0.002307 -0.098182 -0.097436 5Cl 1f+3 -0.008683 -0.030159 0.013028 -0.004232 0.052098 -0.024815 5Cl 1f-3 -0.002294 0.013173 0.024634 0.043720 0.101421 0.190517 120 121 122 123 124 125 1.84032 1.84091 1.84104 1.85418 1.89610 1.89755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.002086 -0.003608 0.006847 0.017462 0.000260 -0.000141 0Fe 2s 0.000580 0.000799 -0.001446 0.003011 0.000151 -0.000045 0Fe 3s -0.027598 -0.048104 0.091476 0.247335 0.003852 -0.002026 0Fe 4s 0.043516 0.076781 -0.141299 -0.233660 -0.005462 0.002614 0Fe 5s -0.343548 -0.622550 1.097034 0.188114 0.023567 -0.012508 0Fe 6s 0.022424 0.038950 -0.066356 0.100497 -0.001429 0.000401 0Fe 1pz -0.021374 -0.036695 0.064017 -0.043654 0.000531 -0.001056 0Fe 1px 0.018895 0.002960 0.005464 0.000361 -0.002850 -0.051201 0Fe 1py -0.005496 0.014926 0.010137 -0.001509 -0.049060 0.002533 0Fe 2pz 0.080357 0.138139 -0.240540 0.178918 -0.001959 0.004131 0Fe 2px -0.075538 -0.011679 -0.022198 -0.001519 0.011475 0.206009 0Fe 2py 0.021935 -0.059815 -0.040377 0.006109 0.197357 -0.010186 0Fe 3pz -0.104500 -0.184672 0.318303 -0.286912 0.002630 -0.006235 0Fe 3px 0.189747 0.025051 0.063351 0.001342 -0.019353 -0.349649 0Fe 3py -0.053453 0.160239 0.095492 -0.010825 -0.336144 0.017290 0Fe 1dz2 0.003571 0.008752 -0.014502 0.005701 -0.001049 0.001464 0Fe 1dxz -0.021416 -0.002328 -0.007732 0.000083 0.002352 0.036086 0Fe 1dyz 0.005679 -0.020383 -0.009597 0.000034 0.036096 -0.001907 0Fe 1dx2y2 0.000633 0.000323 -0.000212 0.000517 0.010467 -0.001207 0Fe 1dxy -0.000548 0.000300 0.000133 0.000058 -0.000226 0.012339 0Fe 2dz2 -0.015552 -0.029029 0.051214 0.007657 0.002145 -0.003363 0Fe 2dxz 0.031072 0.003374 0.009633 -0.000745 -0.004179 -0.076942 0Fe 2dyz -0.008542 0.026697 0.014027 0.000537 -0.075810 0.004678 0Fe 2dx2y2 0.007048 -0.027288 -0.013656 0.000206 0.013258 0.000899 0Fe 2dxy -0.027865 -0.003147 -0.010985 0.000395 0.002161 0.011899 0Fe 3dz2 -0.062301 -0.094480 0.175426 0.250168 -0.000760 0.008574 0Fe 3dxz -0.207490 -0.010479 -0.083838 -0.006416 0.012168 0.258186 0Fe 3dyz 0.057557 -0.187625 -0.084451 0.004059 0.255443 -0.016936 0Fe 3dx2y2 -0.076415 0.288143 0.142347 -0.002468 -0.096871 -0.000260 0Fe 3dxy 0.299510 0.031785 0.116201 -0.004241 -0.008897 -0.089927 0Fe 4pz 0.391904 0.770829 -1.354671 -0.868013 -0.025747 0.018201 0Fe 4px -1.384253 -0.156168 -0.497154 0.039198 0.022171 0.444329 0Fe 4py 0.376191 -1.268704 -0.648671 0.010624 0.449426 -0.022937 0Fe 4dz2 0.034852 0.042513 -0.075465 -0.050330 -0.009158 0.010983 0Fe 4dxz 0.260339 0.024535 0.104459 -0.002175 0.030272 0.346904 0Fe 4dyz -0.074976 0.270284 0.117480 -0.015394 0.374021 -0.011740 0Fe 4dx2y2 -0.009181 0.005744 0.000505 -0.008417 0.465636 -0.031540 0Fe 4dxy -0.004582 -0.006926 -0.004846 0.001467 0.015693 0.458260 0Fe 1f0 0.000457 0.002350 -0.003496 0.011255 -0.000708 0.001869 0Fe 1f+1 -0.014261 -0.001732 -0.005491 -0.000309 0.002288 0.036168 0Fe 1f-1 0.003661 -0.013593 -0.006990 0.000281 0.035539 -0.001761 0Fe 1f+2 0.002244 -0.006477 -0.002965 -0.000239 0.006316 -0.001575 0Fe 1f-2 -0.007614 -0.000292 -0.002459 0.000245 -0.000782 0.007878 0Fe 1f+3 0.000345 -0.000120 -0.000108 -0.000056 0.000143 0.000014 0Fe 1f-3 0.001707 0.003676 -0.006419 -0.006763 -0.000419 0.000356 1N 1s 0.004531 0.007446 -0.013326 -0.006453 -0.000117 -0.000117 1N 2s 0.017216 0.028405 -0.050854 -0.022707 -0.000461 -0.000333 1N 3s -0.315791 -0.526998 0.942723 0.179676 0.007913 -0.000971 1N 4s 1.106511 1.845644 -3.298114 -0.074797 -0.023057 0.011029 1N 5s 0.655710 1.125069 -2.011985 -0.545751 -0.020805 0.014937 1N 1pz 0.031497 0.047203 -0.085345 0.013045 0.003475 -0.008438 1N 1px 0.139569 0.012241 0.056512 -0.002813 -0.022989 -0.408096 1N 1py -0.036589 0.128988 0.064416 0.000819 -0.400466 0.022650 1N 2pz -0.697593 -1.162972 2.079659 -0.069061 0.010704 -0.002873 1N 2px -0.154372 0.009456 -0.112061 0.004638 0.024748 0.447504 1N 2py 0.036905 -0.168184 -0.055134 -0.000346 0.438387 -0.024619 1N 3pz 0.075623 0.147695 -0.269779 -0.769980 -0.014983 0.002913 1N 3px 0.647483 0.061708 0.255547 0.006132 -0.015720 -0.304471 1N 3py -0.176863 0.623017 0.294008 -0.023784 -0.283034 0.015693 1N 1dz2 0.000180 -0.000741 0.001177 0.004201 0.000192 -0.000374 1N 1dxz 0.011081 0.001188 0.004341 -0.000302 -0.000552 -0.007125 1N 1dyz -0.002883 0.010717 0.005049 -0.000034 -0.007103 0.000290 1N 1dx2y2 -0.001429 0.004353 0.001977 0.000092 -0.006665 0.000598 1N 1dxy 0.005388 0.000320 0.001930 -0.000113 -0.000188 -0.006188 1N 2dz2 0.359192 0.612241 -1.096428 -0.214850 -0.017820 0.022268 1N 2dxz -0.050406 -0.025571 0.025897 0.008489 0.020530 0.370954 1N 2dyz 0.015736 -0.024213 -0.037927 -0.008070 0.361081 -0.022435 1N 2dx2y2 0.001718 0.000026 -0.000302 0.001359 -0.063787 -0.005035 1N 2dxy 0.002346 0.001347 0.001983 -0.000183 -0.010609 -0.049114 1N 1f0 -0.025806 -0.043196 0.077447 0.007868 0.000799 -0.000875 1N 1f+1 -0.000606 0.002333 -0.005015 -0.000453 -0.000408 -0.006237 1N 1f-1 -0.000144 -0.003361 0.001564 0.000198 -0.006069 0.000277 1N 1f+2 -0.000920 0.003440 0.001728 -0.000049 -0.000292 0.000258 1N 1f-2 0.003441 0.000371 0.001338 -0.000076 0.000217 -0.000767 1N 1f+3 0.000108 0.000104 0.000098 0.000001 -0.000029 -0.000306 1N 1f-3 0.001119 0.001677 -0.003082 0.001177 0.000270 -0.000020 2O 1s 0.001955 0.003396 -0.006082 -0.000528 -0.000077 0.000091 2O 2s 0.002369 0.004267 -0.007647 -0.000294 -0.000129 0.000203 2O 3s 0.093170 0.156361 -0.279913 -0.038522 -0.002361 0.001104 2O 4s -0.564427 -0.958382 1.717172 0.330443 0.017862 -0.011789 2O 5s -0.681878 -1.100529 1.963881 -0.658366 0.000190 -0.001980 2O 1pz -0.054513 -0.089919 0.159951 -0.068055 0.000407 -0.000882 2O 1px 0.012097 0.003310 0.000206 0.001237 -0.000408 -0.009706 2O 1py -0.003478 0.006973 0.007121 -0.000716 -0.011479 0.000481 2O 2pz -0.464676 -0.785586 1.406171 0.184453 0.012427 -0.007601 2O 2px 0.024884 0.019270 -0.026215 -0.004413 0.002517 0.049931 2O 2py -0.009810 0.005351 0.023424 0.000956 0.050521 -0.003050 2O 3pz -0.370745 -0.597025 1.067717 -0.238203 0.000613 0.002838 2O 3px -0.237471 -0.010495 -0.119499 0.009396 0.014447 0.262288 2O 3py 0.061942 -0.241899 -0.099060 0.000276 0.252583 -0.014714 2O 1dz2 0.001892 0.003662 -0.006453 -0.000818 -0.000089 0.000106 2O 1dxz -0.005140 -0.000658 -0.001687 0.000123 0.000057 0.001561 2O 1dyz 0.001425 -0.004713 -0.002454 0.000096 0.001440 -0.000096 2O 1dx2y2 0.000112 0.000042 0.000063 0.000011 -0.000980 0.000014 2O 1dxy -0.000096 0.000102 0.000032 -0.000002 -0.000078 -0.000935 2O 2dz2 -0.300400 -0.487405 0.873556 -0.113459 -0.000962 0.008665 2O 2dxz -0.143898 0.005284 -0.096376 0.006591 0.019588 0.343703 2O 2dyz 0.034857 -0.161317 -0.051494 -0.003149 0.334200 -0.019751 2O 2dx2y2 0.002167 0.003775 0.003635 -0.000450 0.002524 -0.007791 2O 2dxy -0.002115 0.003294 0.000577 0.000237 -0.006958 0.009141 2O 1f0 -0.023906 -0.040212 0.071807 0.001021 0.000659 -0.000627 2O 1f+1 0.001732 0.002274 -0.003812 -0.000071 -0.000348 -0.004540 2O 1f-1 -0.000789 -0.000924 0.002362 0.000055 -0.004606 0.000178 2O 1f+2 -0.000085 0.000228 0.000156 0.000037 -0.001595 0.000249 2O 1f-2 0.000424 0.000084 0.000073 -0.000019 0.000079 -0.001613 2O 1f+3 0.000000 0.000007 0.000005 0.000001 -0.000046 -0.000012 2O 1f-3 0.000043 0.000059 -0.000094 0.000040 0.000016 -0.000046 3Cl 1s 0.003356 -0.011392 -0.005996 -0.004261 -0.000303 0.000017 3Cl 2s 0.002331 -0.008056 -0.004130 -0.003027 -0.001132 0.000060 3Cl 3s -0.025045 0.084874 0.044773 0.031583 0.001497 -0.000084 3Cl 4s 0.150024 -0.495328 -0.270807 -0.169596 0.037293 -0.001869 3Cl 5s -0.278012 0.878529 0.508953 0.254245 -0.131876 0.006006 3Cl 1pz -0.004416 0.005184 0.010439 0.004737 -0.012985 0.000539 3Cl 1px -0.004436 -0.000459 -0.002035 -0.000008 -0.000474 -0.011735 3Cl 1py -0.013682 0.037194 0.027152 0.026973 -0.004772 -0.000019 3Cl 2pz -0.004297 0.005295 0.010093 0.005918 -0.009677 0.000356 3Cl 2px -0.005752 -0.000600 -0.002529 0.000022 -0.000498 -0.010962 3Cl 2py -0.013701 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0.082462 -0.038482 1N 5s -0.014842 -0.022645 3.059727 0.003998 -0.087095 0.050488 1N 1pz 0.001643 -0.007726 0.115102 0.000016 -0.007574 -0.006608 1N 1px -0.039863 -0.298396 -0.003329 -0.000839 -0.168225 -0.416002 1N 1py -0.310957 0.042128 0.002905 -0.000817 -0.425755 0.172926 1N 2pz 0.005180 0.026631 -2.857358 -0.003817 0.004220 0.011833 1N 2px 0.027283 0.205083 0.064452 0.001854 0.320852 0.793475 1N 2py 0.222815 -0.030727 -0.036244 0.001580 0.811712 -0.329849 1N 3pz 0.012180 -0.039768 1.899912 0.003307 -0.011555 0.006826 1N 3px -0.201876 -1.509669 -0.049008 -0.002182 -0.117036 -0.288105 1N 3py -1.509174 0.201646 0.019754 0.000104 -0.279809 0.116483 1N 1dz2 0.000466 -0.001286 -0.002486 0.000004 -0.000269 0.000744 1N 1dxz -0.003908 -0.031107 -0.000036 -0.000009 0.006163 0.014989 1N 1dyz -0.030497 0.004274 -0.000171 0.000042 0.015653 -0.006249 1N 1dx2y2 0.012056 -0.000751 0.000119 -0.000001 0.002731 -0.001414 1N 1dxy 0.002048 0.011038 0.000083 -0.000009 0.000919 0.003376 1N 2dz2 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-0.004115 -0.019430 0.003673 2O 5s 0.007450 0.016408 -0.669907 -0.000003 0.020904 -0.008110 2O 1pz -0.000328 0.005520 -0.205102 -0.000183 0.003858 -0.007902 2O 1px 0.019754 0.149057 0.005789 -0.000535 -0.088430 -0.219047 2O 1py 0.147002 -0.019327 -0.001384 -0.000502 -0.225008 0.090956 2O 2pz 0.003272 0.013383 -1.877473 -0.002944 -0.013459 0.004875 2O 2px -0.006882 -0.051797 0.041466 0.000180 0.038130 0.094015 2O 2py -0.049668 0.006797 -0.022950 0.000177 0.097279 -0.039175 2O 3pz -0.002980 0.028185 -0.777091 -0.000701 0.012610 -0.012801 2O 3px 0.106050 0.793827 0.020623 -0.000055 -0.090643 -0.224558 2O 3py 0.793592 -0.105387 -0.007519 -0.000760 -0.234331 0.094302 2O 1dz2 -0.000160 0.000242 0.013305 0.000020 -0.000058 0.000153 2O 1dxz 0.001131 0.008360 -0.000495 0.000021 0.000905 0.002198 2O 1dyz 0.008343 -0.001112 0.000289 0.000001 0.002165 -0.000879 2O 1dx2y2 0.000121 -0.000215 -0.000000 -0.000000 0.000296 -0.000187 2O 1dxy -0.000147 0.000398 0.000001 -0.000001 0.000110 0.000408 2O 2dz2 -0.009787 0.044694 -1.143774 -0.001437 0.006567 -0.027017 2O 2dxz 0.113327 0.855736 0.047882 -0.001052 -0.190935 -0.472124 2O 2dyz 0.854867 -0.113742 -0.021592 -0.001282 -0.485743 0.196430 2O 2dx2y2 -0.061148 -0.011792 -0.000704 0.000054 0.008516 0.008900 2O 2dxy -0.024056 -0.035411 0.000356 -0.000007 0.007979 -0.011701 2O 1f0 -0.000022 0.001104 -0.072539 -0.000111 -0.000209 -0.001169 2O 1f+1 0.001265 0.008444 0.004041 -0.000022 -0.007190 -0.017853 2O 1f-1 0.008312 -0.000915 -0.002019 -0.000044 -0.018334 0.007440 2O 1f+2 0.003601 -0.000767 -0.000029 0.000001 0.001252 0.000229 2O 1f-2 0.000209 0.003989 0.000095 0.000001 0.000784 0.000083 2O 1f+3 0.000109 0.000045 -0.000006 -0.000016 0.000035 0.000007 2O 1f-3 -0.000051 0.000117 0.000036 0.000000 0.000003 0.000010 3Cl 1s 0.000509 -0.000067 -0.003186 -0.000006 -0.000126 0.000084 3Cl 2s -0.000792 0.000106 -0.001998 -0.000003 -0.000404 0.000181 3Cl 3s -0.004887 0.000642 0.024279 0.000047 0.000918 -0.000622 3Cl 4s 0.096796 -0.012860 -0.162024 -0.000345 -0.002225 0.002386 3Cl 5s -0.284676 0.038409 0.326597 0.000611 -0.049749 0.017519 3Cl 1pz 0.032179 -0.003782 0.028559 0.000601 -0.002470 0.001659 3Cl 1px 0.002264 0.022200 -0.000449 0.029279 0.009615 0.022309 3Cl 1py -0.024407 0.003477 -0.003614 -0.000110 -0.037176 0.014566 3Cl 2pz 0.040223 -0.004832 0.029112 0.000716 -0.002625 0.001827 3Cl 2px 0.002071 0.021784 -0.000466 0.035086 0.010813 0.024993 3Cl 2py -0.015950 0.002398 -0.008237 -0.000151 -0.044908 0.017620 3Cl 3pz -0.202586 0.024310 -0.150831 -0.003683 0.013771 -0.009522 3Cl 3px -0.010623 -0.111182 0.002415 -0.180793 -0.056054 -0.129603 3Cl 3py 0.084220 -0.012585 0.038793 0.000752 0.231506 -0.090777 3Cl 4pz 0.173443 -0.021752 0.097546 0.003509 -0.010148 0.007558 3Cl 4px 0.002281 0.041680 -0.001746 0.174296 0.046099 0.105574 3Cl 4py 0.022770 -0.001856 -0.035335 -0.000728 -0.216098 0.084418 3Cl 5pz 0.372510 -0.043292 -0.007513 -0.001523 0.031606 -0.013161 3Cl 5px 0.029939 0.286284 0.002018 -0.065992 0.015803 0.043366 3Cl 5py 0.073170 -0.010443 -0.247839 -0.000358 0.056936 -0.019570 3Cl 1dz2 0.232343 -0.034133 0.127119 -0.000262 0.014449 -0.006071 3Cl 1dxz -0.016502 -0.070886 -0.002404 -0.005300 0.009309 0.023938 3Cl 1dyz 0.200419 -0.018998 0.051649 -0.000490 0.000320 0.000858 3Cl 1dx2y2 0.021310 -0.000881 0.127949 0.000596 0.005502 -0.004481 3Cl 1dxy 0.043067 0.360950 0.000553 -0.019731 0.025726 0.063596 3Cl 2dz2 -0.227499 0.033645 -0.153456 0.000234 -0.024655 0.010615 3Cl 2dxz 0.018345 0.075495 0.002348 0.006883 -0.009753 -0.025406 3Cl 2dyz -0.293590 0.030575 -0.020532 0.000732 -0.001883 -0.000372 3Cl 2dx2y2 0.054080 -0.009449 -0.181074 -0.000740 -0.016364 0.009297 3Cl 2dxy -0.045231 -0.389690 -0.001388 0.024905 -0.028945 -0.071799 3Cl 1f0 -0.154853 0.021352 -0.148780 -0.003372 0.206060 -0.082006 3Cl 1f+1 0.000222 0.009642 0.018737 -0.078978 0.012964 0.089845 3Cl 1f-1 0.001281 0.000239 -0.202310 0.009064 0.265327 -0.098614 3Cl 1f+2 -0.252784 0.038923 0.267081 -0.009262 -0.072523 0.037596 3Cl 1f-2 -0.004387 -0.035732 0.011876 0.272465 0.071939 0.237537 3Cl 1f+3 -0.035342 -0.220419 0.002290 0.493475 -0.130462 -0.327082 3Cl 1f-3 0.030948 -0.002235 -0.208810 0.002673 0.124113 -0.041201 4Cl 1s -0.000357 -0.000519 -0.003134 -0.000017 -0.000552 -0.000023 4Cl 2s 0.000429 0.000577 -0.001968 0.000022 -0.000162 0.000213 4Cl 3s 0.003327 0.004729 0.023900 0.000136 0.004206 0.000202 4Cl 4s -0.061130 -0.081099 -0.160193 -0.001058 -0.028902 -0.003833 4Cl 5s 0.177287 0.230722 0.323342 0.002453 0.101093 0.043900 4Cl 1pz -0.019749 -0.025475 0.027399 -0.000798 -0.000673 0.002898 4Cl 1px -0.021250 -0.010109 0.003542 -0.015035 -0.039101 -0.014774 4Cl 1py 0.007698 -0.022824 0.002671 0.025128 -0.006153 -0.024398 4Cl 2pz -0.024575 -0.031724 0.027627 -0.001015 -0.001095 0.003393 4Cl 2px -0.016575 -0.004232 0.007758 -0.017795 -0.046250 -0.018340 4Cl 2py 0.010073 -0.019611 0.005146 0.030154 -0.008281 -0.027827 4Cl 3pz 0.123727 0.159729 -0.143299 0.005156 0.005303 -0.017541 4Cl 3px 0.085896 0.024008 -0.036759 0.092098 0.238792 0.094606 4Cl 3py -0.050457 0.101233 -0.024625 -0.155261 0.042397 0.144372 4Cl 4pz -0.104214 -0.134806 0.090367 -0.005117 -0.005447 0.015932 4Cl 4px -0.002020 0.027862 0.034785 -0.088501 -0.219161 -0.094195 4Cl 4py 0.036270 -0.022200 0.022388 0.149541 -0.048659 -0.122531 4Cl 5pz -0.236928 -0.303757 -0.009036 0.001323 -0.038917 -0.030938 4Cl 5px -0.069915 0.141536 0.210649 0.034502 0.073754 0.059848 4Cl 5py 0.211387 -0.123716 0.120624 -0.055172 0.071317 -0.019274 4Cl 1dz2 -0.141229 -0.191464 0.121531 0.000359 -0.006167 -0.013410 4Cl 1dxz 0.143499 0.128869 -0.046532 0.002576 0.001648 0.018243 4Cl 1dyz 0.016135 0.116410 -0.026190 -0.003994 0.023143 -0.018113 4Cl 1dx2y2 0.249205 -0.183028 -0.062947 -0.016200 0.026401 -0.042091 4Cl 1dxy -0.123863 0.119615 -0.110086 0.007994 -0.030388 0.027809 4Cl 2dz2 0.138391 0.188917 -0.147630 -0.000577 0.009797 0.019772 4Cl 2dxz -0.196197 -0.192179 0.018449 -0.003444 -0.007343 -0.020215 4Cl 2dyz -0.040543 -0.155206 0.009942 0.005125 -0.026762 0.016952 4Cl 2dx2y2 -0.244027 0.230079 0.090023 0.020850 -0.030599 0.045883 4Cl 2dxy 0.175141 -0.077525 0.155406 -0.010482 0.033129 -0.036745 4Cl 1f0 0.096488 0.127211 -0.162164 0.003678 -0.197169 -0.136184 4Cl 1f+1 -0.000081 -0.002479 0.174972 0.040676 0.138118 0.186221 4Cl 1f-1 -0.004326 -0.005479 0.084223 -0.052784 0.116631 -0.022408 4Cl 1f+2 -0.099531 -0.077237 -0.156122 0.228980 0.084785 -0.338769 4Cl 1f-2 -0.116305 -0.181514 -0.230156 -0.145298 -0.177816 0.117825 4Cl 1f+3 -0.182109 0.130227 -0.003013 0.495205 -0.230679 0.350167 4Cl 1f-3 -0.018536 -0.020033 -0.205874 -0.007976 -0.089664 -0.063835 5Cl 1s -0.000193 0.000612 -0.003118 -0.000013 -0.000372 0.000448 5Cl 2s 0.000270 -0.000659 -0.001951 -0.000053 -0.000253 0.000002 5Cl 3s 0.001861 -0.005571 0.023774 0.000094 0.002816 -0.003430 5Cl 4s -0.037213 0.095284 -0.159069 -0.000279 -0.017476 0.024922 5Cl 5s 0.109500 -0.271200 0.320486 -0.000060 0.040765 -0.105099 5Cl 1pz -0.011922 0.028211 0.027033 0.000119 -0.001992 -0.002474 5Cl 1px 0.018519 -0.016105 -0.004809 -0.014845 0.018173 -0.037691 5Cl 1py 0.013222 0.019851 0.002992 -0.025316 0.012099 0.022332 5Cl 2pz -0.015126 0.035637 0.026916 0.000211 -0.002563 -0.002644 5Cl 2px 0.015740 -0.009415 -0.009004 -0.017536 0.020976 -0.045200 5Cl 2py 0.014647 0.015968 0.005442 -0.030443 0.012885 0.026417 5Cl 3pz 0.076122 -0.179266 -0.139918 -0.000949 0.013061 0.014029 5Cl 3px -0.080825 0.050667 0.043170 0.090829 -0.108365 0.233309 5Cl 3py -0.074197 -0.082974 -0.026138 0.156636 -0.067244 -0.136615 5Cl 4pz -0.066556 0.153947 0.086329 0.000909 -0.012796 -0.012489 5Cl 4px 0.012786 0.022034 -0.038364 -0.087137 0.095010 -0.219528 5Cl 4py 0.040312 0.009870 0.022780 -0.151017 0.047849 0.125535 5Cl 5pz -0.144752 0.360822 -0.010637 0.000296 -0.005051 0.052857 5Cl 5px 0.111779 0.105304 -0.208726 0.032395 -0.011603 0.093539 5Cl 5py 0.235524 0.065187 0.123871 0.056523 0.063963 -0.040065 5Cl 1dz2 -0.094010 0.233355 0.130829 0.000574 0.007756 0.014438 5Cl 1dxz -0.084226 0.149066 0.037175 0.003751 0.014148 0.014124 5Cl 1dyz -0.007179 -0.113708 -0.024442 0.004854 0.032422 -0.002342 5Cl 1dx2y2 0.292028 0.108448 -0.061333 0.015475 0.045652 0.010580 5Cl 1dxy 0.148319 0.088617 0.113749 0.008646 0.038110 -0.003499 5Cl 2dz2 0.094512 -0.235298 -0.154815 -0.000568 -0.009045 -0.021778 5Cl 2dxz 0.118674 -0.226075 -0.007205 -0.004560 -0.011670 -0.019235 5Cl 2dyz -0.007748 0.159985 0.006578 -0.006083 -0.033946 0.005834 5Cl 2dx2y2 -0.301198 -0.151957 0.086490 -0.019899 -0.051847 -0.010336 5Cl 2dxy -0.186231 -0.035912 -0.158284 -0.011290 -0.045848 -0.000379 5Cl 1f0 0.059517 -0.143967 -0.180949 -0.000412 -0.040382 0.265352 5Cl 1f+1 -0.012088 0.020967 -0.169854 0.021810 0.058875 0.210999 5Cl 1f-1 0.000881 -0.010549 0.100846 0.038057 0.128273 -0.069418 5Cl 1f+2 -0.082787 0.095911 -0.141452 -0.256216 0.288445 0.162891 5Cl 1f-2 0.068854 -0.209152 0.233097 -0.144173 0.206622 -0.048316 5Cl 1f+3 0.207135 0.083988 -0.005423 0.485681 0.428214 0.099171 5Cl 1f-3 -0.011150 0.014525 -0.195587 -0.003953 -0.014180 0.105564 132 133 134 135 136 137 2.01670 2.02535 2.02639 2.02662 2.02733 2.02955 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000012 0.024805 -0.001470 0.000711 0.004525 0.001262 0Fe 2s 0.000005 0.027815 -0.001656 0.000794 0.005057 0.001415 0Fe 3s 0.000167 0.390001 -0.023129 0.011174 0.071111 0.019855 0Fe 4s -0.000357 -0.649223 0.038493 -0.018387 -0.119487 -0.031612 0Fe 5s 0.005655 1.040497 -0.057959 0.020522 0.254406 -0.010464 0Fe 6s -0.000132 -0.417693 0.025189 -0.012416 -0.070251 -0.024231 0Fe 1pz -0.000023 -0.042042 0.002606 -0.001224 -0.007380 -0.002307 0Fe 1px -0.001594 0.001392 0.004720 -0.000320 -0.000727 0.002876 0Fe 1py -0.000119 -0.003081 0.001054 -0.000146 0.003025 0.002304 0Fe 2pz 0.000101 0.178173 -0.011010 0.005147 0.031666 0.009525 0Fe 2px 0.006139 -0.005796 -0.019241 0.001071 0.002907 -0.011301 0Fe 2py 0.000452 0.012439 -0.004329 0.000616 -0.012681 -0.009436 0Fe 3pz -0.000305 -0.355977 0.021774 -0.009955 -0.066242 -0.016874 0Fe 3px -0.008542 0.011175 0.035894 -0.000114 -0.005076 0.018467 0Fe 3py -0.000577 -0.021689 0.008278 -0.001313 0.026484 0.017534 0Fe 1dz2 -0.000252 0.051150 -0.003209 0.001397 0.008228 0.003558 0Fe 1dxz -0.008384 -0.001615 -0.003786 -0.004419 -0.000281 0.006355 0Fe 1dyz -0.000860 -0.002893 -0.001300 0.000492 -0.009610 -0.001783 0Fe 1dx2y2 0.000418 0.003224 -0.000748 0.000256 -0.001411 -0.001114 0Fe 1dxy 0.003516 -0.000526 -0.004290 0.000298 0.001071 -0.005551 0Fe 2dz2 0.000368 0.010852 -0.000483 0.000179 0.003715 -0.001455 0Fe 2dxz 0.008104 -0.001009 0.001839 0.001916 0.000297 -0.016172 0Fe 2dyz 0.000734 0.005214 0.000910 0.000226 0.009549 0.004874 0Fe 2dx2y2 -0.000639 -0.003441 0.000843 -0.000187 0.002145 0.001067 0Fe 2dxy -0.005274 0.000411 0.002760 0.000903 -0.000706 0.003444 0Fe 3dz2 -0.000298 -0.108083 0.006514 -0.003708 -0.012880 -0.007429 0Fe 3dxz -0.010396 0.005211 -0.006520 0.000704 0.000235 0.051311 0Fe 3dyz -0.000743 -0.009880 -0.002788 -0.001512 -0.027715 -0.020760 0Fe 3dx2y2 0.001493 0.000832 0.001872 -0.001068 0.008604 0.000113 0Fe 3dxy 0.009736 0.000993 0.012441 0.000882 -0.001609 0.012697 0Fe 4pz -0.002436 0.874634 -0.057087 0.031046 0.107163 0.086725 0Fe 4px 0.028063 -0.030138 -0.111008 -0.019871 0.016549 -0.063107 0Fe 4py 0.001673 0.061451 -0.028678 0.006472 -0.112748 -0.046199 0Fe 4dz2 0.000596 -0.203323 0.011427 -0.008085 -0.026349 -0.026325 0Fe 4dxz -0.018028 0.001578 -0.031645 -0.044002 0.007909 -0.162345 0Fe 4dyz -0.005365 -0.007747 0.002255 0.012053 0.013321 0.071628 0Fe 4dx2y2 -0.004455 -0.025215 0.018497 0.001997 0.093882 0.073858 0Fe 4dxy -0.034013 0.001662 0.034837 0.001534 -0.005861 -0.086618 0Fe 1f0 -0.000086 0.035683 -0.002291 0.000995 0.006625 0.001826 0Fe 1f+1 -0.001506 -0.002149 -0.003244 -0.000776 0.000273 -0.002391 0Fe 1f-1 -0.000278 0.001410 -0.000606 0.000363 -0.002934 -0.000568 0Fe 1f+2 -0.000239 -0.002684 0.000776 -0.000369 0.001532 -0.000542 0Fe 1f-2 -0.002355 0.001197 0.002380 0.001408 -0.000219 0.005772 0Fe 1f+3 0.003556 -0.000195 -0.000110 0.000035 -0.000054 -0.000152 0Fe 1f-3 -0.000105 -0.031991 0.001934 -0.000830 -0.006299 -0.001217 1N 1s 0.000068 -0.034331 0.002110 -0.001112 -0.005255 -0.002652 1N 2s 0.000209 -0.112990 0.006931 -0.003632 -0.017523 -0.008536 1N 3s -0.000631 0.843020 -0.050973 0.025506 0.144551 0.052637 1N 4s -0.001442 -1.219729 0.071993 -0.032974 -0.243106 -0.048891 1N 5s -0.006779 1.423174 -0.090350 0.051319 0.160492 0.152581 1N 1pz -0.001945 0.127401 -0.008516 0.002761 0.018970 0.012714 1N 1px -0.077995 0.000612 -0.036697 -0.058853 -0.001162 0.088813 1N 1py -0.007565 -0.040471 -0.013829 0.006524 -0.121345 -0.022440 1N 2pz 0.007247 -0.196184 0.016513 -0.009689 0.020504 -0.061609 1N 2px 0.148763 -0.000743 0.083404 0.112292 -0.001506 -0.153057 1N 2py 0.014900 0.072649 0.028569 -0.013404 0.239166 0.044227 1N 3pz -0.005214 0.202540 -0.015866 0.012866 -0.023257 0.063468 1N 3px -0.059903 -0.002106 -0.004427 -0.057674 -0.003031 -0.028221 1N 3py -0.007267 -0.041208 0.001147 0.009680 -0.031749 0.046862 1N 1dz2 0.000075 0.002769 -0.000111 0.000166 0.000250 0.000214 1N 1dxz 0.002712 -0.000123 0.002110 0.001980 -0.000199 -0.001381 1N 1dyz 0.000292 0.000935 0.000602 -0.000272 0.004179 0.000737 1N 1dx2y2 0.000063 0.000305 -0.000334 -0.000070 -0.001688 -0.001342 1N 1dxy 0.000682 0.000041 -0.000179 -0.000130 -0.000111 0.002358 1N 2dz2 -0.004857 -0.078319 0.001128 -0.000043 -0.046228 0.027467 1N 2dxz -0.069251 0.004746 -0.050977 -0.042644 0.004165 0.080103 1N 2dyz -0.007250 -0.031393 -0.015598 0.005092 -0.120456 -0.034132 1N 2dx2y2 0.002271 0.002909 -0.000867 0.000596 -0.010681 -0.011508 1N 2dxy 0.003373 0.000819 -0.003757 -0.000397 0.003196 0.015929 1N 1f0 0.000021 0.001621 -0.000026 -0.000257 0.002320 -0.001294 1N 1f+1 -0.001985 -0.000040 -0.000879 -0.001262 -0.000136 0.002739 1N 1f-1 -0.000195 -0.000988 -0.000341 0.000106 -0.003070 -0.000848 1N 1f+2 0.000056 -0.000127 0.000138 0.000082 0.000535 0.000595 1N 1f-2 -0.000091 0.000137 0.000348 -0.000376 0.000054 -0.000563 1N 1f+3 0.000342 -0.000096 -0.000058 -0.000070 0.000010 0.000120 1N 1f-3 0.000003 -0.003331 0.000218 -0.000101 -0.000534 -0.000180 2O 1s -0.000027 -0.000844 0.000027 0.000031 -0.000543 0.000303 2O 2s -0.000059 -0.001993 0.000066 0.000074 -0.001215 0.000682 2O 3s -0.000317 -0.015390 0.000682 -0.000066 -0.007508 0.002473 2O 4s 0.003390 0.211731 -0.009793 0.000275 0.089404 -0.029547 2O 5s 0.000548 -0.375383 0.022314 -0.009822 -0.063922 -0.018431 2O 1pz -0.000527 -0.060767 0.003499 -0.002781 -0.006827 -0.004217 2O 1px -0.039947 0.003811 -0.020088 -0.025527 -0.000574 0.080040 2O 1py -0.003659 -0.023290 -0.008672 0.001749 -0.075062 -0.027417 2O 2pz 0.002771 0.145722 -0.006595 0.000291 0.062870 -0.022749 2O 2px 0.016820 -0.005003 0.006251 0.010782 -0.000261 -0.054978 2O 2py 0.001309 0.013395 0.004273 -0.000009 0.039778 0.018624 2O 3pz 0.000250 -0.219048 0.012950 -0.008170 -0.024870 -0.020071 2O 3px -0.039608 0.005106 -0.044471 -0.024604 0.004248 0.063077 2O 3py -0.003904 -0.013506 -0.013888 0.002528 -0.093036 -0.037754 2O 1dz2 -0.000006 0.001269 -0.000099 0.000079 -0.000076 0.000292 2O 1dxz 0.000438 -0.000092 -0.000147 0.000249 0.000058 -0.000484 2O 1dyz 0.000047 0.000420 -0.000038 -0.000023 0.000197 -0.000123 2O 1dx2y2 -0.000002 0.000056 -0.000033 -0.000009 -0.000186 -0.000126 2O 1dxy 0.000081 -0.000018 -0.000085 0.000010 0.000013 0.000124 2O 2dz2 -0.001571 -0.106295 0.005381 -0.008067 0.005184 -0.019009 2O 2dxz -0.086198 0.005725 -0.068822 -0.056534 0.003970 0.098807 2O 2dyz -0.008890 -0.036553 -0.021053 0.006733 -0.156463 -0.045804 2O 2dx2y2 0.001937 0.000210 0.002111 0.001282 0.003735 0.000373 2O 2dxy -0.001218 0.000686 -0.000120 -0.001062 0.003590 -0.001554 2O 1f0 -0.000078 0.004010 -0.000250 -0.000175 0.002326 -0.000652 2O 1f+1 -0.003300 -0.000099 -0.001967 -0.002347 -0.000092 0.003614 2O 1f-1 -0.000318 -0.001421 -0.000681 0.000265 -0.005312 -0.001226 2O 1f+2 0.000148 0.000113 0.000003 0.000067 -0.000347 -0.000488 2O 1f-2 0.000096 0.000066 -0.000116 -0.000055 0.000199 0.000700 2O 1f+3 0.000020 0.000001 -0.000005 -0.000001 -0.000009 -0.000005 2O 1f-3 0.000002 -0.000131 0.000005 -0.000005 -0.000016 0.000017 3Cl 1s -0.000012 0.005631 -0.000697 0.000297 -0.001036 -0.000144 3Cl 2s -0.000023 0.004094 -0.000541 0.000234 -0.000954 -0.000141 3Cl 3s 0.000087 -0.042584 0.005244 -0.002230 0.007666 0.001080 3Cl 4s -0.000372 0.259630 -0.030987 0.012883 -0.040128 -0.007337 3Cl 5s -0.000221 -0.499142 0.061057 -0.024497 0.082151 0.021251 3Cl 1pz 0.000063 0.015925 -0.001076 0.001064 -0.000576 0.002646 3Cl 1px -0.016180 -0.000995 0.004400 0.019321 0.000577 -0.000707 3Cl 1py -0.000554 -0.054458 0.009159 -0.004063 0.023540 0.000535 3Cl 2pz 0.000081 0.018502 -0.001179 0.001248 -0.000098 0.003279 3Cl 2px -0.019860 -0.001246 0.004907 0.023259 0.000693 -0.001511 3Cl 2py -0.000629 -0.061852 0.010663 -0.004829 0.028379 0.000136 3Cl 3pz -0.000394 -0.095068 0.006092 -0.006451 0.000961 -0.016920 3Cl 3px 0.102368 0.006330 -0.026070 -0.120000 -0.003522 0.007617 3Cl 3py 0.003313 0.323732 -0.055526 0.025081 -0.146801 -0.000927 3Cl 4pz 0.000234 0.071631 -0.003697 0.005733 0.003219 0.018656 3Cl 4px -0.102065 -0.005917 0.024932 0.113616 0.003009 -0.016850 3Cl 4py -0.002988 -0.323394 0.054259 -0.025246 0.140967 -0.003966 3Cl 5pz 0.002030 0.110023 -0.015446 -0.000173 -0.030170 -0.039566 3Cl 5px 0.052001 0.001285 -0.008131 -0.028626 -0.000096 0.073204 3Cl 5py 0.000263 0.453438 -0.051899 0.024180 -0.056072 0.009453 3Cl 1dz2 0.001195 -0.076030 0.001632 -0.004779 -0.031383 -0.029042 3Cl 1dxz 0.003767 -0.000868 -0.008575 -0.004660 0.002826 -0.010178 3Cl 1dyz 0.000703 0.125188 -0.013009 0.003651 -0.012856 -0.010116 3Cl 1dx2y2 -0.000423 -0.156936 0.016066 -0.006793 0.010469 -0.000003 3Cl 1dxy 0.011561 0.000100 0.008610 0.010579 0.000070 0.052943 3Cl 2dz2 -0.001480 0.115627 -0.004558 0.006675 0.035889 0.033922 3Cl 2dxz -0.002122 0.000871 0.008717 0.005051 -0.002958 0.009027 3Cl 2dyz -0.001032 -0.165894 0.017429 -0.004611 0.016449 0.015902 3Cl 2dx2y2 0.000129 0.230591 -0.022503 0.009489 -0.008045 0.000172 3Cl 2dxy -0.015056 0.000040 -0.010198 -0.012713 0.000233 -0.066360 3Cl 1f0 0.023810 0.073283 0.013183 -0.042072 0.314007 -0.209487 3Cl 1f+1 0.327283 -0.098105 -0.810123 0.306500 0.141088 -0.138124 3Cl 1f-1 0.018848 -0.280713 -0.033019 0.010622 -0.368980 -0.033432 3Cl 1f+2 -0.003891 -0.285492 -0.029017 0.021630 -0.497830 0.051797 3Cl 1f-2 0.483727 0.041569 0.268031 -0.220061 -0.041497 -0.175695 3Cl 1f+3 -0.252550 -0.029894 -0.220853 0.170702 0.037171 0.058490 3Cl 1f-3 0.016986 -0.050935 -0.057630 0.009616 -0.404845 -0.096150 4Cl 1s -0.000067 0.005175 0.001054 0.000748 0.001787 0.000982 4Cl 2s -0.000034 0.003728 0.000895 0.000633 0.001437 0.000748 4Cl 3s 0.000502 -0.039151 -0.007882 -0.005581 -0.013441 -0.007379 4Cl 4s -0.003254 0.238804 0.045343 0.030387 0.078629 0.043405 4Cl 5s 0.014228 -0.448389 -0.096622 -0.054629 -0.148962 -0.093290 4Cl 1pz -0.000776 0.018657 -0.007243 0.005918 0.004836 -0.010557 4Cl 1px 0.004962 0.035247 0.013806 0.017057 0.010935 0.018642 4Cl 1py -0.022574 0.023931 0.011339 -0.001509 0.020156 -0.000484 4Cl 2pz -0.001097 0.021722 -0.008696 0.006820 0.005456 -0.012209 4Cl 2px 0.005851 0.039412 0.016351 0.020503 0.012277 0.022088 4Cl 2py -0.027288 0.026769 0.013482 -0.001597 0.024243 0.000123 4Cl 3pz 0.005471 -0.111644 0.044815 -0.035442 -0.028220 0.063305 4Cl 3px -0.030304 -0.207274 -0.084698 -0.106173 -0.064301 -0.114464 4Cl 3py 0.140412 -0.140605 -0.069795 0.008295 -0.125609 -0.000549 4Cl 4pz -0.005662 0.087191 -0.042524 0.032166 0.020923 -0.055904 4Cl 4px 0.028878 0.212018 0.080626 0.104425 0.062455 0.108367 4Cl 4py -0.133173 0.139840 0.067054 -0.004425 0.126739 0.011584 4Cl 5pz -0.007164 0.089630 0.028279 -0.008511 0.037304 -0.000732 4Cl 5px -0.006254 -0.358495 -0.056882 -0.057482 -0.081278 -0.055236 4Cl 5py 0.039882 -0.201938 -0.044706 -0.021057 -0.108566 -0.092117 4Cl 1dz2 -0.003352 -0.077746 0.002958 -0.011659 -0.007436 -0.034644 4Cl 1dxz -0.001174 -0.103959 -0.011894 -0.010832 -0.025557 -0.002039 4Cl 1dyz 0.000968 -0.056568 -0.000134 0.000835 -0.026166 0.001555 4Cl 1dx2y2 -0.007332 0.081929 -0.000094 -0.003920 0.009193 -0.032200 4Cl 1dxy 0.001889 0.128377 0.013659 0.015533 0.040493 0.039114 4Cl 2dz2 0.004893 0.117947 -0.001897 0.014216 0.014464 0.042202 4Cl 2dxz -0.001596 0.136019 0.015761 0.011220 0.034896 0.001927 4Cl 2dyz 0.000394 0.074665 0.002929 -0.000325 0.033115 -0.000172 4Cl 2dx2y2 0.005954 -0.118096 -0.001460 0.002762 -0.015744 0.038366 4Cl 2dxy -0.002551 -0.189501 -0.018635 -0.020040 -0.056563 -0.051970 4Cl 1f0 -0.072325 0.078608 -0.155211 -0.330278 -0.140149 -0.166665 4Cl 1f+1 -0.070506 0.216847 -0.094193 -0.047920 0.004108 -0.107370 4Cl 1f-1 0.232634 0.350059 -0.223439 -0.264619 -0.220469 0.135558 4Cl 1f+2 0.367584 0.123363 0.011615 -0.062829 -0.089267 0.097236 4Cl 1f-2 -0.242044 0.261156 -0.203933 -0.344527 -0.170073 0.038989 4Cl 1f+3 -0.179104 0.002854 -0.092403 -0.090468 0.038381 0.035645 4Cl 1f-3 -0.041030 -0.094029 0.160408 0.185193 0.198076 -0.137543 5Cl 1s 0.000065 0.004970 -0.001294 -0.000611 0.002116 -0.000057 5Cl 2s 0.000014 0.003567 -0.001023 -0.000567 0.001704 0.000004 5Cl 3s -0.000490 -0.037619 0.009726 0.004530 -0.015906 0.000394 5Cl 4s 0.003338 0.229864 -0.057621 -0.023131 0.093348 -0.000465 5Cl 5s -0.013894 -0.429257 0.117374 0.041077 -0.181022 0.005727 5Cl 1pz 0.000862 0.019095 0.005663 -0.003516 0.000611 0.013933 5Cl 1px 0.005358 -0.033423 0.014471 0.015113 -0.013682 0.006022 5Cl 1py 0.022696 0.021728 -0.007862 -0.002004 0.023876 -0.004906 5Cl 2pz 0.001229 0.022323 0.006784 -0.003944 0.000468 0.015776 5Cl 2px 0.006322 -0.037258 0.016953 0.018396 -0.015455 0.008362 5Cl 2py 0.027307 0.024066 -0.009002 -0.002783 0.028630 -0.006156 5Cl 3pz -0.006161 -0.114604 -0.035100 0.020655 -0.002394 -0.081824 5Cl 3px -0.032626 0.196007 -0.088132 -0.095063 0.080809 -0.042717 5Cl 3py -0.140632 -0.126698 0.046905 0.014114 -0.148331 0.031811 5Cl 4pz 0.006723 0.089023 0.034831 -0.019202 -0.003625 0.065616 5Cl 4px 0.030345 -0.200172 0.086015 0.094051 -0.077847 0.049116 5Cl 4py 0.132580 0.126095 -0.044266 -0.016575 0.148286 -0.032476 5Cl 5pz 0.004728 0.099957 -0.033442 0.011985 0.053409 0.053426 5Cl 5px -0.003252 0.341233 -0.084191 -0.045966 0.096763 -0.038841 5Cl 5py -0.036080 -0.192146 0.041758 0.017614 -0.123390 0.020151 5Cl 1dz2 0.000922 -0.067250 0.006071 0.009830 -0.005321 0.060167 5Cl 1dxz -0.001458 0.110316 -0.021530 -0.004636 0.030611 0.018341 5Cl 1dyz -0.001534 -0.062401 0.002133 -0.000661 -0.028576 -0.017768 5Cl 1dx2y2 0.012154 0.077437 -0.008492 0.003881 0.008890 -0.002500 5Cl 1dxy 0.003489 -0.122080 0.022368 0.006832 -0.044494 -0.004873 5Cl 2dz2 -0.002430 0.104366 -0.011096 -0.010761 0.012514 -0.065843 5Cl 2dxz -0.001125 -0.146027 0.028163 0.003259 -0.042484 -0.027280 5Cl 2dyz -0.000245 0.082654 -0.006153 0.001161 0.037260 0.023278 5Cl 2dx2y2 -0.011332 -0.111358 0.013415 -0.003328 -0.015772 -0.000311 5Cl 2dxy -0.004096 0.181332 -0.032253 -0.007837 0.062514 0.005741 5Cl 1f0 0.057575 0.060577 0.083520 0.389324 -0.130397 0.388995 5Cl 1f+1 -0.115560 -0.246512 -0.070649 -0.129302 0.024419 -0.443289 5Cl 1f-1 -0.268869 0.318065 0.064383 0.258795 -0.208598 -0.529430 5Cl 1f+2 -0.336972 0.127882 -0.047898 0.135791 -0.047916 0.244757 5Cl 1f-2 -0.215152 -0.282702 -0.100755 -0.391905 0.168349 0.092669 5Cl 1f+3 -0.174857 -0.004081 -0.103573 -0.063687 -0.015428 0.195242 5Cl 1f-3 0.028083 -0.115631 -0.082183 -0.232216 0.205120 0.190795 138 139 140 141 142 143 2.03017 2.03111 2.03126 2.04507 2.08912 2.08945 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.003208 -0.005119 -0.000263 -0.032437 0.000108 -0.000157 0Fe 2s -0.003660 -0.005836 -0.000275 -0.040266 0.000084 -0.000173 0Fe 3s -0.050556 -0.080641 -0.004109 -0.516324 0.001646 -0.002472 0Fe 4s 0.083381 0.136505 0.006315 0.929111 -0.001853 0.003371 0Fe 5s -0.077263 -0.277706 0.005157 -3.100326 -0.019744 0.017505 0Fe 6s 0.058198 0.082319 0.004725 0.484466 -0.003174 0.005155 0Fe 1pz 0.005518 0.008102 0.000488 0.037783 -0.000541 0.000473 0Fe 1px 0.002062 0.000056 -0.001438 -0.000857 -0.008609 -0.004080 0Fe 1py -0.003001 -0.003408 -0.000500 -0.000011 0.004852 -0.009890 0Fe 2pz -0.023176 -0.034750 -0.002004 -0.171241 0.002165 -0.001874 0Fe 2px -0.008287 -0.000111 0.006393 0.003853 0.035991 0.017079 0Fe 2py 0.012354 0.013285 0.002117 -0.000176 -0.020143 0.041133 0Fe 3pz 0.044326 0.072279 0.003513 0.416435 -0.003567 0.002828 0Fe 3px 0.014784 -0.000452 -0.015099 -0.009194 -0.074837 -0.035774 0Fe 3py -0.023490 -0.020978 -0.004295 0.001753 0.040536 -0.083420 0Fe 1dz2 -0.006961 -0.009133 -0.000383 -0.027637 -0.000142 -0.000079 0Fe 1dxz 0.001075 0.001729 0.010331 0.000937 -0.012440 -0.006192 0Fe 1dyz 0.003023 -0.009139 0.001451 -0.000864 0.006111 -0.013279 0Fe 1dx2y2 0.000478 0.007364 -0.000730 0.000211 0.005936 -0.012462 0Fe 1dxy -0.003123 -0.000560 -0.002196 0.000078 -0.014180 -0.006633 0Fe 2dz2 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0.242154 -0.056547 -0.015566 0.396668 -0.829726 0Fe 4dx2y2 -0.116726 0.142715 -0.038327 -0.006105 0.035340 -0.032273 0Fe 4dxy -0.004158 -0.027389 -0.200728 0.002356 -0.065460 -0.010441 0Fe 1f0 -0.004934 -0.007778 -0.000370 -0.055101 0.000361 -0.000203 0Fe 1f+1 -0.001237 0.000003 0.000060 0.002889 0.004104 0.002077 0Fe 1f-1 0.000736 0.002721 0.000157 -0.001704 -0.002159 0.004698 0Fe 1f+2 0.001744 -0.007246 0.001085 0.001058 -0.001218 0.002100 0Fe 1f-2 0.002597 0.000445 0.003890 -0.001452 0.002204 0.000803 0Fe 1f+3 0.000120 -0.000044 0.000123 0.000304 -0.000051 0.000044 0Fe 1f-3 0.004053 0.007092 0.000374 0.053705 -0.000039 0.000200 1N 1s 0.005445 0.006571 0.000524 0.032034 -0.000307 0.000353 1N 2s 0.017737 0.021793 0.001691 0.109751 -0.000980 0.001122 1N 3s -0.121796 -0.174107 -0.010421 -1.098187 0.004228 -0.004941 1N 4s 0.150241 0.279151 0.010073 2.240981 0.000512 0.000172 1N 5s -0.266517 -0.206604 -0.033145 0.156222 0.034408 -0.048672 1N 1pz -0.020172 -0.018747 0.000850 -0.030684 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0.060391 -0.122373 0.026892 0.013622 0.163427 -0.340035 1N 2dx2y2 0.015867 -0.022140 0.002808 0.001606 0.002463 0.014399 1N 2dxy 0.001038 0.006211 0.029809 -0.000580 -0.001716 0.008151 1N 1f0 0.001304 -0.001735 0.000514 -0.038926 -0.001182 0.000510 1N 1f+1 0.000377 0.000679 0.004305 0.002159 -0.009352 -0.004526 1N 1f-1 0.001541 -0.003957 0.000662 -0.001298 0.004579 -0.009508 1N 1f+2 -0.001083 0.001000 -0.000543 -0.000059 0.000428 0.000036 1N 1f-2 -0.000169 -0.000004 -0.001327 -0.000077 -0.000520 0.000240 1N 1f+3 0.000048 0.000049 -0.000006 0.000062 -0.000427 -0.000213 1N 1f-3 0.000463 0.000721 -0.000006 0.005090 -0.000277 0.000535 2O 1s -0.000222 0.000501 -0.000077 0.010085 0.000119 -0.000081 2O 2s -0.000486 0.001135 -0.000187 0.023421 0.000286 -0.000152 2O 3s -0.001196 0.007189 -0.000285 0.100860 0.000760 -0.001741 2O 4s 0.011129 -0.087791 0.006256 -1.348623 -0.012697 0.014357 2O 5s 0.051046 0.074585 0.002069 0.608542 0.002882 0.006980 2O 1pz 0.011335 0.012914 0.003675 0.051552 -0.009396 0.001210 2O 1px 0.016717 0.015327 0.127495 -0.001807 -0.320972 -0.154448 2O 1py 0.051325 -0.119194 0.022903 -0.000460 0.153043 -0.318857 2O 2pz 0.008406 -0.064172 0.002942 -0.989457 -0.004248 0.010465 2O 2px -0.014147 -0.008919 -0.084075 0.022939 0.188318 0.090275 2O 2py -0.035928 0.082324 -0.015779 -0.012163 -0.089719 0.187071 2O 3pz 0.039473 0.037042 0.006437 0.104124 -0.002653 0.005547 2O 3px 0.004026 0.013022 0.129381 -0.003545 -0.012107 -0.005563 2O 3py 0.064370 -0.096556 0.024216 0.002314 0.003234 -0.006262 2O 1dz2 -0.000423 -0.000022 -0.000077 0.004330 0.000472 -0.000142 2O 1dxz -0.000166 -0.000083 -0.000345 -0.000190 0.008095 0.003920 2O 1dyz 0.000151 0.000626 -0.000016 0.000168 -0.003901 0.008152 2O 1dx2y2 0.000238 -0.000242 0.000089 0.000009 -0.000189 -0.000113 2O 1dxy -0.000012 0.000028 0.000366 -0.000007 0.000275 -0.000090 2O 2dz2 0.031167 0.011042 0.011370 -0.220938 -0.023646 0.005704 2O 2dxz 0.006717 0.021622 0.192080 0.008173 -0.388655 -0.187189 2O 2dyz 0.078928 -0.148469 0.032747 -0.008261 0.184091 -0.383065 2O 2dx2y2 -0.004415 0.006887 -0.006187 -0.000457 0.007113 0.007453 2O 2dxy -0.002683 0.002924 -0.004291 0.000241 -0.009566 0.006109 2O 1f0 0.000428 -0.002015 0.000505 -0.038588 -0.001607 0.000516 2O 1f+1 0.000439 0.000840 0.006343 0.002098 -0.017719 -0.008533 2O 1f-1 0.002266 -0.005401 0.001074 -0.001313 0.008492 -0.017637 2O 1f+2 0.000576 -0.000880 0.000010 0.000040 0.000347 0.000905 2O 1f-2 0.000039 0.000333 0.001197 0.000029 -0.000405 0.000552 2O 1f+3 0.000019 -0.000023 0.000012 0.000002 0.000016 0.000028 2O 1f-3 0.000015 0.000038 0.000033 0.000206 0.000000 -0.000010 3Cl 1s -0.000168 -0.000696 0.000058 -0.007895 0.002681 -0.005545 3Cl 2s -0.000076 -0.000526 0.000063 -0.006240 0.002859 -0.005906 3Cl 3s 0.001272 0.005296 -0.000441 0.059585 -0.019891 0.041132 3Cl 4s -0.006275 -0.033328 0.003048 -0.353043 0.099164 -0.205083 3Cl 5s 0.002483 0.050941 -0.007314 0.630316 -0.186310 0.385967 3Cl 1pz -0.002014 -0.025048 0.001805 0.019563 -0.014889 0.034409 3Cl 1px 0.000175 0.000224 0.004486 -0.000650 0.053814 0.025102 3Cl 1py 0.002717 -0.001495 0.000626 0.033796 -0.017631 0.036387 3Cl 2pz -0.002731 -0.028803 0.001946 0.022582 -0.017923 0.041264 3Cl 2px 0.000127 0.000071 0.003949 -0.000772 0.062830 0.029314 3Cl 2py 0.003938 -0.003516 0.001072 0.037754 -0.023124 0.047708 3Cl 3pz 0.013973 0.149288 -0.010142 -0.118670 0.093801 -0.216105 3Cl 3px -0.000678 -0.000424 -0.020883 0.003998 -0.330388 -0.154156 3Cl 3py -0.020218 0.016606 -0.005377 -0.200875 0.120525 -0.248763 3Cl 4pz -0.018311 -0.124927 0.006482 0.123943 -0.088209 0.202793 3Cl 4px -0.001095 -0.002155 0.001667 -0.003780 0.308381 0.144159 3Cl 4py 0.028477 -0.020351 0.007736 0.230833 -0.139626 0.288529 3Cl 5pz 0.061079 -0.070465 0.023816 -0.181032 -0.060436 0.128181 3Cl 5px 0.015786 0.016745 0.114535 0.001425 0.009026 0.000017 3Cl 5py -0.046854 -0.011269 -0.008567 -0.546697 0.138112 -0.287112 3Cl 1dz2 0.055000 -0.056502 0.017899 0.110131 -0.040760 0.071925 3Cl 1dxz 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0.165831 -0.378542 0.062705 -0.249842 -0.011466 -0.008048 4Cl 1s -0.000348 -0.001326 -0.001040 -0.007802 0.003416 0.004953 4Cl 2s -0.000235 -0.000967 -0.000946 -0.006168 0.003625 0.005271 4Cl 3s 0.002682 0.010013 0.007799 0.058903 -0.025357 -0.036738 4Cl 4s -0.018631 -0.060246 -0.045681 -0.349932 0.127287 0.183090 4Cl 5s 0.033957 0.117549 0.089389 0.625974 -0.242279 -0.345672 4Cl 1pz -0.007174 0.006199 -0.011971 0.017424 -0.021242 -0.029645 4Cl 1px 0.000723 -0.011630 -0.010298 -0.028505 0.043619 0.012858 4Cl 1py 0.006815 -0.006848 -0.002153 -0.015633 -0.032510 0.045748 4Cl 2pz -0.007759 0.006951 -0.013162 0.019885 -0.025527 -0.035269 4Cl 2px 0.002281 -0.014144 -0.011461 -0.031571 0.053542 0.019100 4Cl 2py 0.008247 -0.007275 -0.001552 -0.017391 -0.036679 0.055833 4Cl 3pz 0.040412 -0.036237 0.068393 -0.104806 0.133611 0.184869 4Cl 3px -0.010892 0.073763 0.059887 0.168197 -0.280471 -0.098854 4Cl 3py -0.042230 0.038059 0.008580 0.092622 0.193113 -0.292554 4Cl 4pz -0.027639 0.031191 -0.049121 0.110217 -0.125789 -0.170632 4Cl 4px 0.019006 -0.083654 -0.054057 -0.192518 0.290398 0.136518 4Cl 4py 0.035019 -0.027772 0.000430 -0.107625 -0.164450 0.298800 4Cl 5pz -0.054212 0.003656 -0.097460 -0.181030 -0.074841 -0.128346 4Cl 5px -0.019120 0.156248 0.044059 0.466670 -0.148055 -0.226940 4Cl 5py 0.039908 -0.028735 -0.028689 0.270025 -0.093082 -0.128177 4Cl 1dz2 -0.032963 0.043620 -0.073954 0.111299 -0.048238 -0.063348 4Cl 1dxz 0.030051 0.002929 0.041651 0.127803 -0.026370 0.107779 4Cl 1dyz 0.014960 0.012134 0.024315 0.069556 0.131721 -0.039613 4Cl 1dx2y2 0.024941 -0.079822 -0.032533 -0.118160 -0.058010 0.077354 4Cl 1dxy -0.031963 0.003286 -0.003811 -0.206491 0.069593 0.020465 4Cl 2dz2 0.032227 -0.056340 0.081915 -0.155519 0.067878 0.089577 4Cl 2dxz -0.038512 -0.006882 -0.057933 -0.179731 0.016247 -0.147714 4Cl 2dyz -0.021571 -0.013091 -0.031564 -0.099080 -0.161628 0.034683 4Cl 2dx2y2 -0.026671 0.104207 0.041348 0.166731 0.076467 -0.094291 4Cl 2dxy 0.042313 0.000958 0.006991 0.289251 -0.086042 -0.018496 4Cl 1f0 -0.374587 0.140510 -0.365777 0.351178 0.062465 0.100078 4Cl 1f+1 -0.460147 -0.264705 0.211876 -0.000279 -0.051773 -0.015252 4Cl 1f-1 0.496594 0.373807 -0.132323 0.003803 0.072937 -0.063665 4Cl 1f+2 -0.359869 0.027660 0.178213 0.052852 0.352539 -0.138262 4Cl 1f-2 0.007244 -0.154095 0.090716 0.114550 -0.095949 0.241783 4Cl 1f+3 0.188392 0.057784 -0.053331 -0.000577 -0.050693 0.042451 4Cl 1f-3 -0.036860 0.148316 -0.453927 -0.259876 -0.007839 0.012770 5Cl 1s -0.001560 -0.001232 0.000824 -0.007758 -0.006020 0.000451 5Cl 2s -0.001239 -0.000850 0.000766 -0.006124 -0.006388 0.000467 5Cl 3s 0.011745 0.009315 -0.006166 0.058576 0.044665 -0.003337 5Cl 4s -0.070032 -0.056458 0.035365 -0.348261 -0.223185 0.016020 5Cl 5s 0.141420 0.111610 -0.068078 0.622586 0.422479 -0.028701 5Cl 1pz 0.002425 0.010026 0.009417 0.018570 0.037642 -0.000969 5Cl 1px 0.022053 0.011399 -0.008574 0.027030 0.035881 0.025851 5Cl 1py 0.002095 -0.006868 0.005230 -0.015701 -0.015970 0.053469 5Cl 2pz 0.003183 0.011217 0.010373 0.021231 0.045022 -0.001067 5Cl 2px 0.025323 0.013897 -0.010117 0.029819 0.046674 0.029700 5Cl 2py 0.002236 -0.007551 0.004975 -0.017401 -0.021388 0.062832 5Cl 3pz -0.016483 -0.058515 -0.053947 -0.111929 -0.235935 0.005650 5Cl 3px -0.131777 -0.072574 0.052507 -0.159028 -0.243602 -0.156201 5Cl 3py -0.011320 0.039433 -0.026229 0.092729 0.111499 -0.330120 5Cl 4pz 0.021611 0.049534 0.039444 0.119102 0.221164 -0.003914 5Cl 4px 0.121281 0.082777 -0.052570 0.182906 0.279965 0.140096 5Cl 4py 0.001165 -0.031941 0.011127 -0.107273 -0.134697 0.311538 5Cl 5pz -0.056691 0.013266 0.073514 -0.204403 0.136153 -0.019159 5Cl 5px -0.068976 -0.154137 0.059801 -0.454962 -0.275846 0.029134 5Cl 5py 0.094650 -0.012133 0.065890 0.268287 0.161529 -0.005958 5Cl 1dz2 -0.004435 0.059658 0.057808 0.098324 0.085438 -0.008572 5Cl 1dxz -0.030295 -0.002338 0.029098 -0.141436 0.060095 -0.082644 5Cl 1dyz 0.015510 0.009433 -0.017906 0.080178 -0.049445 -0.127134 5Cl 1dx2y2 0.027656 -0.069872 0.058397 -0.112460 -0.026454 0.098627 5Cl 1dxy 0.052316 0.001034 0.018269 0.202823 0.063247 0.046747 5Cl 2dz2 -0.000542 -0.074240 -0.065797 -0.138151 -0.120511 0.010778 5Cl 2dxz 0.040341 0.005883 -0.041563 0.198666 -0.094811 0.098631 5Cl 2dyz -0.023091 -0.009464 0.021999 -0.113545 0.071632 0.146688 5Cl 2dx2y2 -0.030269 0.091775 -0.071808 0.158450 0.029527 -0.124438 5Cl 2dxy -0.070509 -0.006213 -0.020903 -0.284322 -0.072986 -0.061382 5Cl 1f0 -0.067897 0.249552 0.252904 0.338959 -0.122597 0.012110 5Cl 1f+1 -0.019489 0.239815 0.233735 -0.023300 -0.038488 -0.053982 5Cl 1f-1 0.012891 0.361580 0.209701 0.005695 0.014722 -0.106975 5Cl 1f+2 -0.146083 -0.030173 -0.317853 0.052905 -0.110778 -0.360533 5Cl 1f-2 -0.042728 0.127361 0.019574 -0.101624 0.128891 -0.220746 5Cl 1f+3 -0.030901 -0.061015 -0.110836 -0.002187 -0.003583 -0.085967 5Cl 1f-3 -0.076309 0.242712 0.400146 -0.271256 0.000715 0.003095 144 145 146 147 148 149 2.11068 2.11077 2.12452 2.15379 2.17123 2.17189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000018 -0.000060 0.010137 -0.021222 0.000107 0.000056 0Fe 2s -0.000045 -0.000036 0.011903 -0.011020 0.000267 -0.000003 0Fe 3s -0.000321 -0.000888 0.160679 -0.312507 0.001935 0.000773 0Fe 4s 0.000587 0.001127 -0.234186 0.416577 -0.004807 -0.000983 0Fe 5s 0.006995 -0.000882 -1.864789 -0.094250 0.035706 0.009600 0Fe 6s 0.000451 -0.000166 -0.157031 0.162605 -0.000210 0.000578 0Fe 1pz 0.001055 0.000481 0.020874 0.017285 -0.000725 -0.000019 0Fe 1px 0.048693 -0.013571 -0.000330 -0.000395 0.000308 -0.001673 0Fe 1py -0.013615 -0.049055 -0.000034 0.000696 0.003387 0.000340 0Fe 2pz -0.004045 -0.001905 -0.080888 -0.074456 0.003175 0.000111 0Fe 2px -0.187910 0.052372 0.001285 0.001666 -0.001191 0.006143 0Fe 2py 0.052555 0.189392 0.000170 -0.002833 -0.013043 -0.001305 0Fe 3pz 0.004815 0.002880 0.125507 0.141215 -0.007342 -0.000397 0Fe 3px 0.239174 -0.066689 -0.002161 -0.002880 0.001482 -0.004261 0Fe 3py 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0.001951 0.002887 0.000292 0.000217 2O 1s -0.000044 0.000020 0.012022 0.005418 -0.000139 -0.000097 2O 2s -0.000129 0.000040 0.034034 0.009301 -0.000354 -0.000230 2O 3s 0.000392 0.000419 -0.129777 0.191560 0.000111 -0.000955 2O 4s 0.001339 -0.003661 -0.138116 -1.466871 0.009596 0.012620 2O 5s -0.005122 -0.000492 0.904605 -0.644432 -0.007974 0.000290 2O 1pz -0.001335 -0.000304 -0.174976 0.115036 0.003131 0.002968 2O 1px -0.050563 0.013228 0.004416 -0.002602 -0.013848 0.144285 2O 1py 0.015830 0.053522 -0.000861 0.001720 -0.145282 -0.013602 2O 2pz 0.001769 -0.002572 -0.008536 -1.214294 0.004655 0.007723 2O 2px 0.026302 -0.006701 -0.000092 0.027353 0.010228 -0.106865 2O 2py -0.008491 -0.028055 -0.000892 -0.014692 0.108637 0.010358 2O 3pz -0.006220 -0.001629 -0.137420 -0.090631 0.001364 -0.000452 2O 3px -0.216812 0.059912 0.002470 0.002030 0.005391 -0.067637 2O 3py 0.060495 0.216037 -0.001245 -0.003911 0.060715 0.005288 2O 1dz2 -0.000022 0.000017 0.002341 0.008330 -0.000154 -0.000286 2O 1dxz 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0.000128 0.000087 -0.000051 -0.000103 3Cl 1s -0.001918 -0.006965 0.001572 -0.000156 0.002757 0.000245 3Cl 2s -0.002190 -0.007951 0.001649 0.000313 0.003113 0.000275 3Cl 3s 0.014166 0.051437 -0.011768 0.001507 -0.020675 -0.001835 3Cl 4s -0.064889 -0.235822 0.056218 -0.022134 0.111964 0.009958 3Cl 5s 0.096274 0.351215 -0.017626 0.033694 -0.192808 -0.017410 3Cl 1pz -0.000551 0.003966 0.069200 -0.031191 0.075818 0.013237 3Cl 1px -0.058141 0.016216 -0.001490 0.001547 -0.023464 0.234853 3Cl 1py 0.010007 0.037142 0.029622 -0.034634 -0.026055 -0.003267 3Cl 2pz 0.000668 0.009295 0.081499 -0.035201 0.090035 0.015794 3Cl 2px -0.066114 0.018367 -0.001743 0.001797 -0.028076 0.281419 3Cl 2py 0.014657 0.054183 0.033842 -0.045038 -0.030964 -0.003888 3Cl 3pz -0.002801 -0.046555 -0.431817 0.188527 -0.481670 -0.084541 3Cl 3px 0.351110 -0.097585 0.009237 -0.009615 0.150353 -1.507334 3Cl 3py -0.075884 -0.280585 -0.179075 0.236949 0.165634 0.020808 3Cl 4pz 0.013813 0.083863 0.425636 -0.163136 0.484089 0.087145 3Cl 4px -0.320071 0.088303 -0.009013 0.009307 -0.158411 1.596889 3Cl 4py 0.096493 0.355290 0.150064 -0.257645 -0.173534 -0.021788 3Cl 5pz -0.018523 -0.071314 -0.241262 -0.044646 0.002328 -0.023910 3Cl 5px 0.014583 -0.003064 0.004727 -0.002328 0.083833 -0.919186 3Cl 5py -0.076286 -0.279789 0.052558 0.075278 0.099280 0.011986 3Cl 1dz2 0.000490 0.013529 0.029396 -0.092722 0.025299 0.000772 3Cl 1dxz -0.080168 0.023109 -0.004721 0.001207 0.003428 -0.045350 3Cl 1dyz -0.041293 -0.136537 -0.089523 -0.147442 0.042022 -0.001242 3Cl 1dx2y2 0.025456 0.087699 -0.152287 -0.082544 -0.014380 -0.001302 3Cl 1dxy -0.175472 0.051424 0.001934 0.002783 0.018728 -0.221740 3Cl 2dz2 0.003329 -0.000990 -0.015707 0.104546 -0.047549 -0.002487 3Cl 2dxz 0.088269 -0.025382 0.005206 -0.001686 -0.003488 0.055708 3Cl 2dyz 0.041215 0.133496 0.115472 0.197092 -0.080392 -0.000797 3Cl 2dx2y2 -0.020198 -0.068582 0.193771 0.071575 0.025868 0.002317 3Cl 2dxy 0.210326 -0.061220 -0.002555 -0.003578 -0.024101 0.291082 3Cl 1f0 0.020719 0.092174 0.296532 0.131896 0.022286 0.001893 3Cl 1f+1 -0.074235 0.022017 -0.011556 -0.000678 -0.001660 0.003855 3Cl 1f-1 -0.075967 -0.219667 0.065345 -0.306922 -0.033594 -0.003364 3Cl 1f+2 0.069275 0.211501 0.112978 0.194895 -0.013115 0.001697 3Cl 1f-2 -0.425014 0.121586 -0.009941 0.003183 0.004259 -0.034799 3Cl 1f+3 -0.369873 0.109257 0.004414 0.005877 0.016002 -0.173934 3Cl 1f-3 0.016559 0.091444 0.242391 0.227357 0.018515 0.000378 4Cl 1s -0.005141 0.005180 0.001532 -0.000161 -0.001536 0.002143 4Cl 2s -0.005864 0.005910 0.001644 0.000296 -0.001725 0.002436 4Cl 3s 0.037974 -0.038255 -0.011464 0.001538 0.011507 -0.016081 4Cl 4s -0.174520 0.175520 0.054312 -0.021705 -0.061652 0.087766 4Cl 5s 0.262256 -0.262329 -0.012904 0.031430 0.104329 -0.152879 4Cl 1pz 0.000495 -0.003171 0.067500 -0.030475 -0.039059 0.055769 4Cl 1px -0.045043 0.004135 -0.027149 0.029937 0.081119 0.080710 4Cl 1py 0.023754 0.049766 -0.013488 0.017311 -0.171821 -0.105343 4Cl 2pz 0.003903 -0.007155 0.079284 -0.034201 -0.046228 0.065945 4Cl 2px -0.058744 0.012533 -0.030933 0.038771 0.097361 0.096415 4Cl 2py 0.022702 0.060904 -0.015271 0.022464 -0.205913 -0.126496 4Cl 3pz -0.018754 0.035852 -0.420233 0.183438 0.247302 -0.353010 4Cl 3px 0.307555 -0.061801 0.164056 -0.204054 -0.521261 -0.516174 4Cl 3py -0.123186 -0.320892 0.080991 -0.118295 1.102448 0.677460 4Cl 4pz 0.045791 -0.062985 0.412798 -0.157547 -0.245886 0.351390 4Cl 4px -0.343601 0.121374 -0.139152 0.220640 0.552332 0.543843 4Cl 4py 0.076610 0.328666 -0.066511 0.128994 -1.166250 -0.719898 4Cl 5pz -0.044434 0.050682 -0.232676 -0.044366 -0.020566 0.032282 4Cl 5px 0.185358 -0.178012 -0.038170 -0.062550 -0.317968 -0.312873 4Cl 5py 0.092367 -0.112900 -0.030776 -0.040947 0.659932 0.421392 4Cl 1dz2 0.007485 -0.012444 0.032441 -0.093562 -0.019240 0.032691 4Cl 1dxz 0.056917 -0.116909 0.073767 0.129731 0.009223 -0.048891 4Cl 1dyz 0.101569 0.005350 0.047083 0.072389 0.045493 0.002005 4Cl 1dx2y2 0.077279 0.143532 0.073742 0.037219 0.147849 0.112131 4Cl 1dxy -0.120631 -0.008216 0.132301 0.072616 -0.094572 -0.059811 4Cl 2dz2 0.001384 0.003581 -0.018816 0.105160 0.033416 -0.053932 4Cl 2dxz -0.052139 0.117360 -0.095617 -0.172568 -0.025302 0.081399 4Cl 2dyz -0.105759 -0.012186 -0.060452 -0.096329 -0.063981 0.008378 4Cl 2dx2y2 -0.106246 -0.157773 -0.093625 -0.030968 -0.191407 -0.151110 4Cl 2dxy 0.121640 0.032953 -0.168701 -0.064289 0.126031 0.072381 4Cl 1f0 0.060883 -0.068977 0.295467 0.131809 -0.015140 0.021746 4Cl 1f+1 0.122997 -0.163685 -0.062248 0.267771 -0.010124 0.014933 4Cl 1f-1 0.137291 -0.024381 -0.018200 0.153350 -0.008915 0.007269 4Cl 1f+2 0.184428 0.347477 -0.049250 -0.103547 0.017054 0.024726 4Cl 1f-2 -0.298210 -0.030829 -0.104794 -0.167724 -0.025695 -0.003770 4Cl 1f+3 0.271635 0.276497 -0.002875 -0.004429 0.137922 0.097045 4Cl 1f-3 0.055690 -0.073573 0.246773 0.228245 -0.007592 0.014306 5Cl 1s 0.007051 0.001787 0.001571 -0.000210 -0.001074 -0.002443 5Cl 2s 0.008029 0.002046 0.001704 0.000248 -0.001190 -0.002791 5Cl 3s -0.052082 -0.013193 -0.011749 0.001904 0.008048 0.018328 5Cl 4s 0.239346 0.060240 0.055649 -0.023749 -0.043142 -0.099629 5Cl 5s -0.359816 -0.088735 -0.014874 0.035245 0.072654 0.172765 5Cl 1pz -0.003690 -0.001744 0.069378 -0.031979 -0.030567 -0.058532 5Cl 1px -0.040961 0.020409 0.023520 -0.027943 -0.094811 0.066777 5Cl 1py 0.005713 0.054972 -0.013982 0.018183 -0.187688 0.071798 5Cl 2pz -0.009258 -0.003468 0.081423 -0.036112 -0.036193 -0.069156 5Cl 2px -0.056755 0.020426 0.026565 -0.036537 -0.113790 0.079735 5Cl 2py 0.012402 0.064035 -0.015777 0.023543 -0.224863 0.086262 5Cl 3pz 0.046188 0.017478 -0.431680 0.193537 0.193630 0.370242 5Cl 3px 0.295446 -0.110291 -0.141044 0.191987 0.609163 -0.426749 5Cl 3py -0.062373 -0.339184 0.083823 -0.123989 1.204079 -0.462101 5Cl 4pz -0.085604 -0.028450 0.423314 -0.168226 -0.193252 -0.367425 5Cl 4px -0.354861 0.078119 0.116127 -0.209548 -0.645717 0.448538 5Cl 4py 0.106334 0.322065 -0.069112 0.134970 -1.273810 0.492020 5Cl 5pz 0.074620 0.024177 -0.233198 -0.043102 -0.006236 -0.047262 5Cl 5px 0.247257 0.054525 0.050787 0.061383 0.376305 -0.249715 5Cl 5py -0.138661 -0.049378 -0.030950 -0.043430 0.721910 -0.292755 5Cl 1dz2 -0.005411 -0.000544 0.026158 -0.103712 -0.014957 -0.038292 5Cl 1dxz 0.109376 0.078968 -0.072708 -0.121553 0.006295 -0.049088 5Cl 1dyz -0.088925 0.059506 0.041670 0.069735 0.049929 0.004854 5Cl 1dx2y2 0.001863 0.159722 0.076039 0.041548 0.166154 -0.082431 5Cl 1dxy -0.094982 0.065370 -0.134736 -0.076076 0.099762 -0.041404 5Cl 2dz2 -0.006449 -0.002881 -0.010868 0.118656 0.026101 0.063686 5Cl 2dxz -0.103996 -0.082727 0.092581 0.164033 0.000939 0.083246 5Cl 2dyz 0.088545 -0.068253 -0.053442 -0.094394 -0.068022 -0.018045 5Cl 2dx2y2 0.015461 -0.186892 -0.096527 -0.036840 -0.216536 0.111691 5Cl 2dxy 0.082992 -0.086726 0.171891 0.068675 -0.131873 0.048297 5Cl 1f0 -0.068690 -0.017833 0.296113 0.102662 -0.009802 -0.021706 5Cl 1f+1 0.196468 0.105870 0.028930 -0.286793 0.007938 0.020217 5Cl 1f-1 -0.145990 0.060156 -0.011187 0.165118 -0.008498 -0.009970 5Cl 1f+2 0.001722 0.404838 -0.053720 -0.084960 0.032081 -0.026054 5Cl 1f-2 -0.225597 0.174143 0.092375 0.146260 0.026851 0.000914 5Cl 1f+3 0.091674 -0.355888 0.001275 0.002199 -0.150502 0.067721 5Cl 1f-3 -0.099610 -0.021657 0.250705 0.236010 -0.002414 -0.016685 150 151 152 153 154 155 2.19583 2.19716 2.20197 2.20824 2.24884 2.25171 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000401 0.000160 -0.000084 0.004409 0.006358 -0.000008 0Fe 2s 0.000960 0.000343 -0.000226 0.014194 -0.029602 -0.000826 0Fe 3s 0.007197 0.002809 -0.001550 0.085380 0.038955 -0.001491 0Fe 4s -0.011106 -0.004585 0.002541 -0.151441 0.280848 0.010366 0Fe 5s -0.195351 -0.050003 0.043306 -2.496889 -2.485526 -0.076280 0Fe 6s -0.023429 -0.007278 0.005605 -0.328175 0.100133 0.003673 0Fe 1pz 0.000322 0.000098 -0.000076 0.000098 0.036929 -0.001381 0Fe 1px -0.001459 0.013492 -0.001089 0.000291 0.004888 -0.101423 0Fe 1py 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-0.000381 0.022861 -0.075585 -0.002776 0Fe 1f+1 0.000522 -0.007077 -0.000346 -0.001277 0.004858 -0.012159 0Fe 1f-1 0.007508 0.000556 -0.000031 0.000744 -0.001766 0.005835 0Fe 1f+2 0.000661 0.000274 0.000119 -0.000026 0.002098 0.008473 0Fe 1f-2 -0.000204 -0.000656 -0.000086 0.000525 -0.001309 -0.017456 0Fe 1f+3 -0.000013 0.000289 -0.004164 -0.000197 0.000597 0.000025 0Fe 1f-3 -0.001505 -0.000561 0.000392 -0.022734 0.093145 0.001781 1N 1s -0.002736 -0.000757 0.000605 -0.033298 -0.013061 -0.000360 1N 2s -0.008581 -0.002377 0.001892 -0.103501 -0.044519 -0.001156 1N 3s 0.035922 0.009801 -0.007650 0.352907 0.466823 0.008657 1N 4s 0.002251 0.001149 -0.001536 0.329593 -1.200878 -0.017500 1N 5s 0.331532 0.095917 -0.074382 4.393393 1.388596 0.040531 1N 1pz 0.020336 0.009013 -0.004325 0.318039 -0.428329 -0.002978 1N 1px -0.009183 0.114137 0.006885 -0.007615 -0.004969 0.225620 1N 1py -0.127140 -0.009338 0.000127 0.002639 -0.015750 -0.110407 1N 2pz -0.155505 -0.049344 0.034679 -2.273109 0.679908 -0.007824 1N 2px 0.020508 -0.222435 -0.014177 0.052019 0.009748 -0.391331 1N 2py 0.246035 0.017702 0.000050 -0.026439 0.027518 0.190942 1N 3pz 0.212153 0.067419 -0.045766 2.679967 1.627330 0.050015 1N 3px -0.052463 0.591089 0.028471 -0.060474 -0.032430 -0.094384 1N 3py -0.619863 -0.044893 0.000511 0.051554 0.028647 0.048800 1N 1dz2 0.001672 0.000476 -0.000409 0.024708 0.008023 -0.001077 1N 1dxz 0.000007 -0.000995 -0.000546 -0.000779 0.001446 -0.028925 1N 1dyz 0.001087 0.000141 0.000041 0.000471 0.001531 0.014285 1N 1dx2y2 0.001661 0.000055 -0.000005 -0.000032 -0.001195 -0.009405 1N 1dxy 0.000077 -0.001156 0.000457 -0.000130 -0.001140 0.019711 1N 2dz2 0.090801 0.026621 -0.020461 1.295210 0.060275 0.002729 1N 2dxz -0.006151 0.039660 0.002743 -0.049724 0.008377 -0.158735 1N 2dyz -0.040755 -0.002605 -0.000321 0.032018 0.005690 0.079442 1N 2dx2y2 0.022031 0.000426 -0.000148 -0.000926 -0.005070 -0.039136 1N 2dxy 0.002337 -0.018304 0.001117 -0.001138 -0.004799 0.082564 1N 1f0 -0.004436 -0.001076 0.001025 -0.066679 0.018716 -0.000465 1N 1f+1 -0.000083 0.003209 -0.000055 0.003601 -0.000635 -0.007147 1N 1f-1 -0.003166 -0.000243 0.000028 -0.001820 0.001317 0.003281 1N 1f+2 -0.000857 -0.000149 0.000140 -0.000007 0.000778 0.007129 1N 1f-2 0.000038 0.000787 -0.000183 0.000364 0.000754 -0.014772 1N 1f+3 -0.000086 0.000490 -0.005204 -0.000279 0.000002 0.000268 1N 1f-3 -0.000439 -0.000147 0.000141 -0.007400 0.000982 -0.000320 2O 1s 0.001258 0.000333 -0.000292 0.018119 0.001708 0.000212 2O 2s 0.003072 0.000802 -0.000719 0.044314 0.005192 0.000580 2O 3s 0.006101 0.002085 -0.001300 0.095687 -0.084924 -0.002241 2O 4s -0.125524 -0.035651 0.028668 -1.867348 0.371179 -0.003615 2O 5s 0.016332 0.000656 -0.003596 0.120591 0.906217 0.026140 2O 1pz -0.004923 -0.001197 0.000985 -0.042031 -0.165279 -0.004426 2O 1px 0.000430 -0.001012 -0.001445 0.002104 0.005834 -0.023762 2O 1py -0.004510 0.000148 0.000205 -0.002370 -0.002843 0.011751 2O 2pz -0.095216 -0.026799 0.022062 -1.455551 0.492775 0.001484 2O 2px -0.000130 0.025877 0.002140 0.031505 -0.011969 0.004767 2O 2py -0.022171 -0.002297 0.000096 -0.013920 0.007548 -0.002166 2O 3pz -0.026469 -0.010099 0.005640 -0.347389 -0.011952 0.001898 2O 3px 0.009057 -0.097544 -0.002196 0.007461 -0.003451 0.081083 2O 3py 0.099227 0.007215 -0.000189 -0.006286 -0.008702 -0.039369 2O 1dz2 0.000928 0.000180 -0.000222 0.014172 -0.000167 0.000365 2O 1dxz 0.000204 -0.002566 0.000004 -0.000599 -0.000343 0.005838 2O 1dyz 0.002754 0.000168 -0.000017 0.000219 -0.000341 -0.002865 2O 1dx2y2 0.000934 0.000128 -0.000003 -0.000059 -0.000001 -0.000205 2O 1dxy 0.000002 -0.000979 -0.000060 0.000006 -0.000009 0.000344 2O 2dz2 -0.045132 -0.011314 0.010337 -0.607516 -0.240575 -0.008181 2O 2dxz 0.000802 0.020160 0.002564 0.023407 0.008478 0.030407 2O 2dyz -0.024550 -0.001943 0.000155 -0.010224 -0.009748 -0.014094 2O 2dx2y2 0.005140 0.000065 -0.000062 -0.000539 0.001683 0.014136 2O 2dxy 0.000803 -0.005158 -0.001180 0.000541 0.001903 -0.029784 2O 1f0 -0.003683 -0.001054 0.000885 -0.061373 0.052104 0.001703 2O 1f+1 0.000122 0.001685 0.000182 0.003339 -0.003608 0.011708 2O 1f-1 -0.002047 -0.000203 0.000024 -0.001849 0.000841 -0.005670 2O 1f+2 0.000619 -0.000032 -0.000005 -0.000075 -0.000242 -0.003086 2O 1f-2 0.000112 -0.000407 0.000122 0.000041 -0.000361 0.006168 2O 1f+3 0.000016 0.000015 -0.000238 -0.000015 -0.000016 0.000017 2O 1f-3 -0.000034 -0.000022 0.000011 -0.000406 -0.000038 0.000213 3Cl 1s -0.001159 -0.000030 -0.000072 0.004303 -0.005119 -0.000447 3Cl 2s -0.001485 -0.000053 -0.000076 0.004663 -0.004409 0.000192 3Cl 3s 0.008524 0.000212 0.000542 -0.032414 0.039461 0.003836 3Cl 4s -0.034394 -0.000241 -0.003015 0.173137 -0.253019 -0.050720 3Cl 5s 0.048230 -0.000351 0.005328 -0.277125 0.505237 0.241227 3Cl 1pz -0.229988 -0.019387 0.005829 -0.125660 -0.076902 -0.036090 3Cl 1px 0.003137 0.036617 0.181514 0.005717 0.000882 0.003722 3Cl 1py 0.093946 0.008368 -0.001753 0.073138 -0.138535 -0.044804 3Cl 2pz -0.275507 -0.023218 0.007019 -0.152117 -0.093610 -0.043102 3Cl 2px 0.003650 0.045041 0.217307 0.006844 0.001140 0.003843 3Cl 2py 0.114798 0.010160 -0.002077 0.084803 -0.164309 -0.057757 3Cl 3pz 1.483477 0.125047 -0.037829 0.820670 0.509047 0.235155 3Cl 3px -0.019672 -0.242528 -1.171701 -0.036963 -0.006147 -0.021493 3Cl 3py -0.616734 -0.054621 0.011209 -0.459064 0.896342 0.313123 3Cl 4pz -1.593258 -0.134003 0.040856 -0.900375 -0.561536 -0.250608 3Cl 4px 0.019303 0.282448 1.250507 0.039602 0.007245 0.019829 3Cl 4py 0.677190 0.059103 -0.011487 0.451490 -0.935458 -0.382952 3Cl 5pz 0.989003 0.076680 -0.020849 0.479970 0.179042 0.023591 3Cl 5px 0.003217 -0.358775 -0.587521 -0.016957 -0.004483 0.024507 3Cl 5py -0.386895 -0.029445 0.002055 -0.022922 0.071503 0.123745 3Cl 1dz2 0.196054 0.014461 -0.000065 -0.019085 0.124421 -0.093564 3Cl 1dxz -0.006100 0.004263 0.000369 -0.000486 -0.005026 0.040965 3Cl 1dyz 0.181448 0.012437 -0.004383 0.080067 -0.013980 -0.012512 3Cl 1dx2y2 0.054352 0.002811 0.000090 -0.046829 0.079203 -0.083168 3Cl 1dxy 0.005764 -0.132616 -0.131528 -0.001978 0.000488 -0.017695 3Cl 2dz2 -0.251404 -0.018138 -0.000373 0.049332 -0.170974 0.117463 3Cl 2dxz 0.008144 -0.007224 -0.001381 0.000101 0.005938 -0.049872 3Cl 2dyz -0.246974 -0.016361 0.005187 -0.095630 0.054571 0.037917 3Cl 2dx2y2 -0.057622 -0.002229 -0.000646 0.079716 -0.146689 0.090325 3Cl 2dxy -0.008633 0.190712 0.152227 0.001855 -0.001535 0.027621 3Cl 1f0 0.015911 0.004104 0.001505 0.077113 0.080189 -0.062415 3Cl 1f+1 -0.004490 0.042334 0.057785 -0.004721 -0.003871 -0.004505 3Cl 1f-1 0.141974 0.010469 -0.000191 -0.020865 0.083161 -0.192293 3Cl 1f+2 -0.030874 -0.003072 0.000371 -0.024451 -0.029628 -0.047545 3Cl 1f-2 -0.006181 0.016468 0.003702 -0.000098 -0.005475 0.029203 3Cl 1f+3 0.001978 -0.045255 -0.102504 -0.002109 -0.003961 0.050131 3Cl 1f-3 0.014731 0.002078 -0.000209 0.016760 0.045593 0.144327 4Cl 1s 0.001138 -0.001199 -0.000217 0.004235 -0.005058 -0.000489 4Cl 2s 0.001368 -0.001508 -0.000264 0.004581 -0.004557 0.000310 4Cl 3s -0.008445 0.008846 0.001632 -0.031911 0.038855 0.004282 4Cl 4s 0.038478 -0.037076 -0.008983 0.171183 -0.240347 -0.061249 4Cl 5s -0.057386 0.050098 0.018503 -0.277415 0.436992 0.302827 4Cl 1pz 0.115681 -0.186411 -0.018136 -0.147455 -0.068685 -0.048376 4Cl 1px 0.062693 -0.044442 -0.092934 -0.072149 0.109512 0.052636 4Cl 1py -0.019078 -0.078146 0.154319 -0.037700 0.061025 0.022015 4Cl 2pz 0.138177 -0.222865 -0.021579 -0.178004 -0.083527 -0.057564 4Cl 2px 0.076930 -0.054603 -0.111294 -0.084028 0.128546 0.067149 4Cl 2py -0.022867 -0.095252 0.184705 -0.043832 0.071470 0.029411 4Cl 3pz -0.744283 1.200636 0.116496 0.960602 0.454368 0.314398 4Cl 3px -0.413422 0.293148 0.599813 0.454773 -0.701982 -0.364711 4Cl 3py 0.123591 0.512315 -0.995795 0.237214 -0.390539 -0.159018 4Cl 4pz 0.796834 -1.286785 -0.124024 -1.050152 -0.502000 -0.335142 4Cl 4px 0.463979 -0.321815 -0.639199 -0.453976 0.717983 0.442315 4Cl 4py -0.141117 -0.567390 1.060401 -0.234423 0.398040 0.203281 4Cl 5pz -0.505470 0.789847 0.065430 0.567634 0.174694 0.040423 4Cl 5px -0.364271 0.138741 0.298550 0.060264 -0.032826 -0.131833 4Cl 5py 0.203920 0.409608 -0.474450 0.009147 -0.011671 -0.090061 4Cl 1dz2 -0.110952 0.161272 0.009597 0.000882 0.149569 -0.121766 4Cl 1dxz 0.083210 -0.122743 -0.010301 -0.081837 0.010628 0.029806 4Cl 1dyz 0.041855 -0.067956 -0.005645 -0.047445 0.009336 -0.026164 4Cl 1dx2y2 0.126422 0.057083 -0.103158 0.013501 -0.049811 0.069023 4Cl 1dxy -0.033115 -0.088120 0.059101 0.040134 -0.091253 0.083763 4Cl 2dz2 0.145154 -0.207281 -0.013066 0.023731 -0.202335 0.152029 4Cl 2dxz -0.116184 0.167866 0.013053 0.100157 -0.039979 -0.060887 4Cl 2dyz -0.057586 0.094446 0.006730 0.058728 -0.026704 0.018215 4Cl 2dx2y2 -0.174060 -0.086090 0.116290 -0.025798 0.083688 -0.081864 4Cl 2dxy 0.054663 0.109595 -0.065031 -0.068917 0.151031 -0.087792 4Cl 1f0 0.004751 0.008070 -0.006488 0.073653 0.099152 -0.082781 4Cl 1f+1 0.092879 -0.093364 -0.032494 -0.008912 -0.119350 0.211031 4Cl 1f-1 0.006022 -0.086557 0.043250 0.007498 -0.064712 0.123686 4Cl 1f+2 -0.016808 0.002963 0.002805 0.011133 0.009821 0.008018 4Cl 1f-2 -0.007443 0.026342 0.003744 0.030300 0.008303 0.068945 4Cl 1f+3 0.051011 0.040342 -0.095812 -0.006119 0.004164 -0.042864 4Cl 1f-3 -0.004655 0.006013 0.002927 0.011668 0.006127 0.186766 5Cl 1s 0.000915 0.001532 0.000090 0.004177 -0.005121 0.000549 5Cl 2s 0.001097 0.001901 0.000140 0.004508 -0.004513 -0.000794 5Cl 3s -0.006801 -0.011337 -0.000675 -0.031468 0.039413 -0.005126 5Cl 4s 0.031652 0.049757 0.003906 0.168471 -0.248898 0.092245 5Cl 5s -0.049129 -0.071332 -0.010734 -0.270859 0.482113 -0.503489 5Cl 1pz 0.084061 0.194883 0.018684 -0.150931 -0.080850 0.083062 5Cl 1px -0.058463 -0.058179 -0.096306 0.076647 -0.113719 0.078037 5Cl 1py -0.030533 0.074773 -0.152381 -0.044483 0.064701 -0.041283 5Cl 2pz 0.100283 0.232743 0.022311 -0.182169 -0.097843 0.098911 5Cl 2px -0.071568 -0.071364 -0.115262 0.089442 -0.134187 0.101356 5Cl 2py -0.036879 0.091141 -0.182375 -0.051866 0.076263 -0.054050 5Cl 3pz -0.540290 -1.254098 -0.120434 0.983172 0.532719 -0.540429 5Cl 3px 0.384717 0.383230 0.621208 -0.483950 0.732520 -0.549549 5Cl 3py 0.198918 -0.490171 0.983342 0.280668 -0.416573 0.293084 5Cl 4pz 0.577557 1.342676 0.129214 -1.075456 -0.584098 0.577964 5Cl 4px -0.431243 -0.422292 -0.660892 0.485795 -0.758270 0.684154 5Cl 4py -0.224867 0.542260 -1.047807 -0.280577 0.430805 -0.369461 5Cl 5pz -0.365780 -0.828441 -0.069966 0.587852 0.181859 -0.061894 5Cl 5px 0.353550 0.221895 0.303999 -0.080769 0.047498 -0.245459 5Cl 5py 0.263226 -0.379626 0.471361 0.033303 -0.023922 0.130797 5Cl 1dz2 -0.087897 -0.184274 -0.009908 0.009211 0.126784 0.232230 5Cl 1dxz -0.052098 -0.119012 -0.008527 0.085327 -0.025222 0.002520 5Cl 1dyz 0.032765 0.067409 0.009207 -0.050582 0.011492 0.001433 5Cl 1dx2y2 0.135802 -0.032705 0.103416 0.013937 -0.038900 -0.099891 5Cl 1dxy 0.045125 -0.085031 0.059581 -0.035630 0.076368 0.167589 5Cl 2dz2 0.116306 0.239465 0.012687 0.012608 -0.171537 -0.294344 5Cl 2dxz 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-0.000032 0.000383 0.000111 2O 1dxy -0.000005 0.000709 0.000063 0.000020 -0.000138 -0.003058 2O 2dz2 0.017139 -0.003075 0.014132 0.667536 0.026943 0.000275 2O 2dxz -0.014344 0.243485 0.033216 -0.022019 0.001821 0.063004 2O 2dyz -0.026416 -0.032714 0.243578 0.007719 -0.006512 -0.005352 2O 2dx2y2 0.030892 -0.007966 0.017840 -0.000443 0.009910 0.003276 2O 2dxy 0.014802 0.025146 -0.002340 0.000186 -0.003466 -0.079707 2O 1f0 -0.003476 -0.003105 0.003888 0.129815 -0.103010 0.005504 2O 1f+1 -0.005759 -0.002831 -0.000726 -0.007193 0.005799 0.002816 2O 1f-1 -0.012358 0.000228 -0.002971 0.003818 -0.003443 0.000519 2O 1f+2 -0.005297 0.000489 -0.002803 0.000171 -0.002168 -0.001117 2O 1f-2 -0.002393 -0.002955 -0.000273 -0.000178 0.000899 0.017366 2O 1f+3 -0.000197 -0.000055 -0.000087 0.000010 -0.000047 0.000276 2O 1f-3 0.000026 -0.000091 0.000062 -0.000027 0.000081 0.000498 3Cl 1s -0.000353 -0.000143 0.001068 0.001318 -0.004128 -0.000600 3Cl 2s 0.000876 0.000055 -0.000301 0.000303 -0.004117 -0.000464 3Cl 3s 0.003525 0.001233 -0.009133 -0.010782 0.032384 0.004767 3Cl 4s -0.076352 -0.016728 0.119000 0.108839 -0.222028 -0.035243 3Cl 5s 0.442122 0.066432 -0.462999 -0.376937 0.443194 0.072894 3Cl 1pz -0.066149 0.001137 -0.012339 -0.035646 0.001433 -0.004009 3Cl 1px -0.000199 -0.064665 -0.008236 -0.000170 -0.000236 -0.001898 3Cl 1py -0.076168 -0.009032 0.065916 0.025688 -0.077863 -0.007554 3Cl 2pz -0.078732 0.000314 -0.006700 -0.036575 -0.000708 -0.004550 3Cl 2px 0.000024 -0.070617 -0.009110 -0.000203 -0.000025 0.002069 3Cl 2py -0.099885 -0.011960 0.086380 0.039006 -0.087189 -0.009522 3Cl 3pz 0.429801 -0.002406 0.042261 0.208524 0.001145 0.026676 3Cl 3px 0.000108 0.396523 0.051085 0.001125 0.000449 -0.006989 3Cl 3py 0.540858 0.065711 -0.475343 -0.210226 0.513344 0.054562 3Cl 4pz -0.455507 -0.007198 0.031308 -0.183240 -0.003434 -0.029969 3Cl 4px 0.001048 -0.370812 -0.048945 -0.000979 0.000829 0.037608 3Cl 4py -0.680659 -0.082560 0.591145 0.285631 -0.583948 -0.065322 3Cl 5pz 0.028245 0.012574 -0.122593 0.055500 0.003847 -0.013518 3Cl 5px -0.012243 -0.101851 -0.011428 -0.003566 -0.006565 -0.145187 3Cl 5py 0.246311 0.003453 -0.024039 0.057798 -0.023246 -0.013794 3Cl 1dz2 -0.212088 0.017739 -0.123685 -0.109874 0.149947 -0.002181 3Cl 1dxz -0.014771 -0.015020 0.002807 0.005077 -0.001535 0.025119 3Cl 1dyz -0.022773 0.022773 -0.200585 -0.151170 -0.023879 -0.015459 3Cl 1dx2y2 -0.179341 -0.007874 0.037844 0.074225 0.133081 0.008996 3Cl 1dxy 0.009998 -0.325405 -0.039643 -0.002931 -0.005757 -0.133253 3Cl 2dz2 0.267794 -0.028200 0.198776 0.187296 -0.244415 -0.001571 3Cl 2dxz 0.017309 0.034752 -0.001725 -0.006808 0.002124 -0.038111 3Cl 2dyz 0.069729 -0.025360 0.237433 0.187649 0.067036 0.029782 3Cl 2dx2y2 0.201691 0.000636 0.015472 -0.039651 -0.244216 -0.024022 3Cl 2dxy -0.016142 0.468929 0.058076 0.004745 0.007155 0.179405 3Cl 1f0 -0.138775 -0.008629 0.104339 0.093956 0.140461 0.006182 3Cl 1f+1 0.006343 0.136010 0.021585 0.004364 0.001777 0.077326 3Cl 1f-1 -0.411081 0.034301 -0.260195 -0.132901 0.155136 0.001225 3Cl 1f+2 -0.092466 -0.035315 0.281281 0.215037 0.162374 0.006961 3Cl 1f-2 -0.006145 -0.086985 -0.001514 0.005946 0.001990 0.111969 3Cl 1f+3 -0.024360 -0.424743 -0.050756 -0.002784 0.000795 -0.072323 3Cl 1f-3 0.293149 0.017293 -0.103479 -0.137751 -0.107752 -0.011377 4Cl 1s 0.000910 -0.000885 -0.000740 0.001321 -0.002320 -0.010231 4Cl 2s -0.000270 0.000204 0.000077 0.000283 -0.002580 -0.008561 4Cl 3s -0.007747 0.007540 0.006241 -0.010820 0.018089 0.080976 4Cl 4s 0.098466 -0.096406 -0.075530 0.110284 -0.119083 -0.585810 4Cl 5s -0.458786 0.370846 0.282583 -0.386313 0.233339 1.200890 4Cl 1pz 0.073791 0.008658 0.007348 -0.036430 0.010157 -0.048367 4Cl 1px -0.075351 0.026947 0.062555 -0.024225 0.045429 0.124503 4Cl 1py -0.042562 0.060067 -0.023159 -0.011853 0.026374 0.071664 4Cl 2pz 0.087757 0.004073 0.003939 -0.037297 0.009575 -0.057241 4Cl 2px -0.096799 0.039504 0.075770 -0.036148 0.049212 0.151907 4Cl 2py -0.054302 0.071238 -0.021176 -0.018437 0.027925 0.084703 4Cl 3pz -0.479387 -0.026495 -0.024888 0.212671 -0.058598 0.332670 4Cl 3px 0.525249 -0.214957 -0.420651 0.195366 -0.292196 -0.877175 4Cl 3py 0.295112 -0.396078 0.121499 0.099176 -0.166659 -0.492235 4Cl 4pz 0.510809 -0.031836 -0.019547 -0.185903 0.065043 -0.382070 4Cl 4px -0.640394 0.303734 0.471079 -0.263017 0.328722 1.040342 4Cl 4py -0.358608 0.426727 -0.070072 -0.137958 0.183170 0.565523 4Cl 5pz -0.062077 0.096270 0.076431 0.053745 0.023347 -0.130402 4Cl 5px 0.214251 -0.050910 0.024264 -0.049485 -0.019541 0.130843 4Cl 5py 0.097550 0.050316 -0.078138 -0.025827 0.011539 0.165109 4Cl 1dz2 0.180003 0.099321 0.073625 -0.110888 0.139294 0.054682 4Cl 1dxz -0.007059 -0.141411 -0.101683 0.138685 -0.004179 0.156940 4Cl 1dyz -0.029701 -0.066200 -0.067869 0.073220 -0.002980 0.072086 4Cl 1dx2y2 -0.066953 0.190507 -0.213063 -0.032401 -0.033613 -0.045323 4Cl 1dxy -0.136751 -0.077456 0.144453 -0.069006 -0.091010 -0.217458 4Cl 2dz2 -0.224759 -0.159581 -0.118741 0.189219 -0.215323 -0.156517 4Cl 2dxz 0.045784 0.171366 0.113875 -0.172113 -0.005116 -0.327506 4Cl 2dyz 0.056361 0.068114 0.091795 -0.090555 -0.002023 -0.160107 4Cl 2dx2y2 0.067373 -0.245778 0.328389 0.012021 0.061362 0.159046 4Cl 2dxy 0.150835 0.159929 -0.173538 0.041238 0.149508 0.456923 4Cl 1f0 0.117975 -0.077221 -0.065205 0.096289 0.121628 0.112552 4Cl 1f+1 -0.317814 -0.140820 -0.191464 0.120691 -0.118821 -0.040819 4Cl 1f-1 -0.172299 -0.175027 0.017304 0.062716 -0.077229 -0.073705 4Cl 1f+2 -0.054903 0.164469 0.032072 -0.117367 -0.074813 -0.148483 4Cl 1f-2 -0.070852 0.158662 0.176889 -0.188247 -0.106429 -0.126156 4Cl 1f+3 -0.035811 0.268114 -0.333505 0.006043 0.004989 0.035144 4Cl 1f-3 -0.272069 0.079885 0.063620 -0.144052 -0.061991 -0.251472 5Cl 1s 0.000400 0.001049 -0.000474 0.001364 -0.001373 0.011264 5Cl 2s 0.000261 -0.000182 0.000034 0.000275 -0.001772 0.009505 5Cl 3s -0.003145 -0.008903 0.003984 -0.011188 0.010600 -0.089118 5Cl 4s 0.024090 0.111450 -0.047306 0.114881 -0.065249 0.643424 5Cl 5s 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-0.088508 -0.027168 -0.003020 -0.159407 5Cl 1dz2 0.009591 -0.122953 0.049040 -0.124608 0.135007 -0.061198 5Cl 1dxz -0.018815 -0.154118 0.046282 -0.136341 0.007618 0.173320 5Cl 1dyz -0.038184 0.077966 -0.054926 0.079493 -0.006765 -0.090442 5Cl 1dx2y2 0.015419 -0.119521 -0.259082 -0.031984 -0.028228 0.061911 5Cl 1dxy 0.018155 -0.042087 -0.156249 0.063888 0.071855 -0.230119 5Cl 2dz2 -0.011650 0.192659 -0.076802 0.207571 -0.201749 0.165035 5Cl 2dxz 0.017339 0.180438 -0.042716 0.163784 -0.008283 -0.369887 5Cl 2dyz 0.049208 -0.082216 0.079650 -0.095655 0.008233 0.199007 5Cl 2dx2y2 -0.026874 0.141986 0.385492 0.011825 0.044941 -0.183874 5Cl 2dxy -0.021708 0.113655 0.204332 -0.032237 -0.108774 0.486969 5Cl 1f0 0.007472 0.068308 -0.027914 0.086339 0.121353 -0.138754 5Cl 1f+1 0.026125 -0.200319 0.149761 -0.142781 0.097916 -0.037633 5Cl 1f-1 -0.009255 0.174459 0.052705 0.081396 -0.064396 0.065552 5Cl 1f+2 -0.033387 -0.157416 -0.042556 -0.112645 -0.067328 0.152932 5Cl 1f-2 -0.006862 0.186936 -0.134865 0.197726 0.100534 -0.176223 5Cl 1f+3 0.053485 0.160731 0.391987 -0.006473 -0.006431 0.037378 5Cl 1f-3 -0.025865 -0.080253 0.029987 -0.137089 -0.033022 0.268649 162 163 164 165 166 167 2.52249 2.66688 2.66722 2.93668 3.01601 3.40631 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.006044 -0.000131 0.000060 -0.078773 0.089211 -0.000044 0Fe 2s -0.005623 -0.000109 0.000075 -0.076698 0.106042 -0.000053 0Fe 3s -0.093295 -0.002014 0.000966 -1.229006 1.423703 -0.000706 0Fe 4s 0.145488 0.002619 -0.001505 1.599154 -2.077531 0.001136 0Fe 5s -0.561697 -0.006942 0.003165 1.799788 6.537640 -0.007850 0Fe 6s 0.016714 0.000260 -0.000341 -0.137338 -0.437132 0.000863 0Fe 1pz 0.017838 -0.000993 -0.000012 -0.090826 0.021114 0.000392 0Fe 1px -0.006612 -0.035154 0.020018 0.002018 -0.000355 0.013439 0Fe 1py -0.092141 0.020041 0.035495 -0.001152 0.000231 -0.001277 0Fe 2pz -0.072471 0.003849 0.000064 0.381835 -0.090530 -0.001711 0Fe 2px 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-0.000075 0.036832 1N 3pz 0.403302 0.029188 -0.001805 -4.229530 -7.269282 0.010372 1N 3px -0.009591 0.838112 -0.476193 0.094742 0.160947 0.012113 1N 3py 0.013646 -0.474637 -0.838638 -0.049614 -0.085681 -0.000945 1N 1dz2 -0.002286 0.000980 -0.000024 -0.164934 0.027559 0.002687 1N 1dxz 0.002163 0.019312 -0.010683 0.005989 -0.000958 0.068171 1N 1dyz 0.041702 -0.011016 -0.018923 -0.003321 0.000589 -0.006303 1N 1dx2y2 -0.040334 0.008253 0.016028 0.000061 -0.000021 -0.001519 1N 1dxy -0.003306 -0.014932 0.008908 0.000047 -0.000103 0.004325 1N 2dz2 -0.000844 0.035209 -0.000664 -0.044184 0.155247 0.005166 1N 2dxz -0.009952 0.715395 -0.405002 -0.000177 -0.005813 0.082264 1N 2dyz -0.102968 -0.405872 -0.714460 -0.000246 0.003069 -0.007575 1N 2dx2y2 -0.127779 0.009907 0.055218 0.000108 0.000008 -0.002587 1N 2dxy -0.005678 -0.020003 0.032174 -0.000055 -0.000142 0.008489 1N 1f0 0.005122 0.003733 -0.000179 -0.124943 0.025227 -0.013105 1N 1f+1 -0.000376 0.051401 -0.030330 0.006885 -0.001529 -0.228880 1N 1f-1 -0.035198 -0.029037 -0.053252 -0.003711 0.000794 0.020519 1N 1f+2 0.071756 -0.015330 -0.023259 -0.000129 -0.000049 0.007838 1N 1f-2 0.005538 0.027015 -0.012697 0.000078 0.000268 -0.026145 1N 1f+3 0.001891 0.000268 -0.000969 -0.000168 0.000060 -0.000242 1N 1f-3 -0.000771 0.001022 0.000268 0.003367 -0.007369 -0.000568 2O 1s -0.000819 0.000045 0.000002 0.040565 0.084349 -0.000148 2O 2s -0.002037 0.000160 0.000005 0.145484 0.290193 -0.000529 2O 3s -0.009125 -0.001276 0.000054 -1.060266 -2.158498 0.004613 2O 4s 0.103483 0.003114 -0.000503 2.244780 4.178953 -0.011111 2O 5s 0.238842 -0.000155 -0.000659 -6.761087 -9.744979 0.015837 2O 1pz -0.008518 -0.025659 0.000760 0.731462 0.391453 -0.001012 2O 1px 0.020828 -0.896520 0.508074 -0.015406 -0.008896 -0.052818 2O 1py 0.285782 0.508294 0.895669 0.008292 0.004642 0.004950 2O 2pz 0.113776 0.047138 -0.001774 -1.541710 -0.894208 0.002931 2O 2px -0.034647 1.612881 -0.914310 0.032434 0.020340 0.216519 2O 2py -0.442614 -0.914467 -1.611887 -0.017400 -0.010638 -0.020280 2O 3pz 0.031629 -0.022009 0.000528 -1.494052 -2.230903 0.005890 2O 3px 0.011573 -0.744001 0.422028 0.034033 0.051048 0.077749 2O 3py 0.166394 0.421618 0.743606 -0.017945 -0.026738 -0.007257 2O 1dz2 -0.001378 -0.000270 0.000012 -0.051170 -0.018145 -0.000371 2O 1dxz -0.000022 -0.005239 0.002969 0.001988 0.000750 -0.010336 2O 1dyz -0.002202 0.002965 0.005226 -0.001052 -0.000380 0.000942 2O 1dx2y2 0.003099 -0.000360 -0.000803 -0.000024 -0.000003 0.000302 2O 1dxy 0.000232 0.000563 -0.000509 0.000025 0.000010 -0.001110 2O 2dz2 -0.000920 0.024444 -0.000812 -0.593062 -0.349492 0.010439 2O 2dxz -0.002822 0.491669 -0.279693 0.021899 0.014276 0.270087 2O 2dyz -0.062061 -0.278847 -0.493245 -0.011670 -0.007347 -0.025404 2O 2dx2y2 0.080742 -0.019925 -0.009769 -0.000244 -0.000078 -0.005366 2O 2dxy 0.006249 0.033810 -0.004393 0.000268 0.000217 -0.005777 2O 1f0 0.012659 -0.002234 0.000050 0.023703 -0.004442 -0.001658 2O 1f+1 -0.001516 -0.032194 0.018642 -0.001115 0.000234 -0.030676 2O 1f-1 -0.003411 0.018239 0.032827 0.000648 -0.000147 0.003097 2O 1f+2 -0.017115 0.004429 0.005245 0.000051 -0.000020 0.000816 2O 1f-2 -0.000942 -0.007723 0.002805 -0.000034 -0.000012 0.006419 2O 1f+3 -0.000496 0.000206 0.000098 0.000000 0.000004 0.000145 2O 1f-3 0.000278 -0.000142 0.000207 0.000173 -0.000452 0.000197 3Cl 1s -0.012027 0.001372 0.002480 -0.002687 0.001097 -0.000068 3Cl 2s -0.010022 0.001061 0.001919 -0.002713 -0.000530 -0.000270 3Cl 3s 0.095215 -0.010961 -0.019820 0.021983 -0.009678 0.000486 3Cl 4s -0.689594 0.080149 0.145114 -0.168507 0.119475 0.003308 3Cl 5s 1.415515 -0.179421 -0.325331 0.314621 -0.305450 -0.015576 3Cl 1pz -0.057466 0.016015 0.028519 -0.012947 0.008538 -0.001530 3Cl 1px 0.000950 0.001599 -0.001604 0.000301 -0.000135 0.012907 3Cl 1py -0.167532 0.019400 0.034934 -0.008366 0.001798 -0.000169 3Cl 2pz -0.068063 0.017464 0.031155 -0.016888 0.015781 -0.000884 3Cl 2px 0.000827 0.001380 -0.001540 0.000366 -0.000261 0.010901 3Cl 2py -0.203283 0.021548 0.038862 -0.015519 0.012008 0.001234 3Cl 3pz 0.395540 -0.106402 -0.189732 0.103851 -0.092682 0.007924 3Cl 3px -0.005152 -0.009387 0.009948 -0.002293 0.001524 -0.084538 3Cl 3py 1.175181 -0.130959 -0.236126 0.088439 -0.059829 -0.005959 3Cl 4pz -0.455028 0.122883 0.219205 -0.138526 0.159237 -0.007840 3Cl 4px 0.003862 0.015278 -0.014009 0.003012 -0.002700 0.104161 3Cl 4py -1.384730 0.156683 0.282845 -0.124127 0.104574 0.015305 3Cl 5pz -0.154924 0.027663 0.050897 0.050780 0.003443 0.006705 3Cl 5px 0.012618 -0.025340 0.013425 -0.001438 0.000050 0.002974 3Cl 5py -0.233646 0.026788 0.048977 -0.134387 0.237002 0.004618 3Cl 1dz2 0.056858 -0.003372 -0.007325 0.012758 -0.019381 -0.002342 3Cl 1dxz 0.000939 0.009588 -0.005913 -0.000213 0.000674 0.001581 3Cl 1dyz -0.202065 0.056375 0.100624 0.004619 0.009518 -0.005187 3Cl 1dx2y2 0.245332 -0.026446 -0.046990 0.005437 -0.004791 0.001702 3Cl 1dxy 0.012027 -0.005827 0.000802 0.000033 -0.000169 0.067558 3Cl 2dz2 -0.172907 0.004275 0.009849 -0.037751 0.042389 0.009695 3Cl 2dxz -0.001832 -0.013466 0.009060 -0.000188 -0.000333 -0.017837 3Cl 2dyz 0.428284 -0.105735 -0.189532 0.046242 -0.104895 0.006785 3Cl 2dx2y2 -0.555674 0.055148 0.098772 -0.068640 0.075214 0.006474 3Cl 2dxy -0.018504 0.015842 -0.004360 -0.000970 0.001808 -0.156979 3Cl 1f0 0.123418 -0.039239 -0.070178 0.026455 -0.044844 0.000935 3Cl 1f+1 -0.004245 0.001258 0.000130 -0.000503 0.002181 -0.040062 3Cl 1f-1 0.074510 0.029955 0.052465 -0.018313 0.002667 -0.010070 3Cl 1f+2 0.210402 -0.052682 -0.095363 0.028846 -0.001943 0.006005 3Cl 1f-2 -0.003283 0.000858 -0.003206 0.000080 0.001320 0.004710 3Cl 1f+3 0.008195 -0.028743 0.013354 0.001054 -0.000332 0.109227 3Cl 1f-3 -0.297046 0.020944 0.037046 0.019675 -0.051641 -0.000140 4Cl 1s 0.007222 0.001408 -0.002437 -0.002705 0.001113 -0.000515 4Cl 2s 0.006152 0.001090 -0.001888 -0.002737 -0.000515 -0.002281 4Cl 3s -0.057118 -0.011247 0.019471 0.022131 -0.009809 0.003542 4Cl 4s 0.411224 0.082259 -0.142480 -0.169475 0.120497 0.035555 4Cl 5s -0.842528 -0.184355 0.319413 0.316768 -0.307419 -0.152815 4Cl 1pz 0.030081 0.016629 -0.028410 -0.012995 0.008705 -0.015979 4Cl 1px -0.091732 -0.016533 0.030619 0.007543 -0.001752 0.004194 4Cl 1py -0.050011 -0.011286 0.015709 0.003983 -0.000808 -0.006549 4Cl 2pz 0.036166 0.018092 -0.030945 -0.016907 0.015926 -0.009799 4Cl 2px -0.108219 -0.018540 0.033908 0.013771 -0.010675 -0.007130 4Cl 2py -0.063027 -0.012169 0.017661 0.007474 -0.005772 -0.011601 4Cl 3pz -0.209550 -0.110309 0.188628 0.104054 -0.093740 0.085704 4Cl 3px 0.629419 0.112236 -0.206373 -0.078714 0.053523 0.027279 4Cl 3py 0.361998 0.074880 -0.106871 -0.042520 0.028638 0.074004 4Cl 4pz 0.242148 0.127297 -0.217706 -0.138678 0.160583 -0.088118 4Cl 4px -0.726071 -0.132364 0.248221 0.110204 -0.093117 -0.095719 4Cl 4py -0.445904 -0.093036 0.126198 0.059841 -0.049937 -0.126470 4Cl 5pz 0.080518 0.028579 -0.049864 0.050633 0.003460 0.061275 4Cl 5px -0.173031 -0.035814 0.034568 0.116514 -0.206244 -0.039670 4Cl 5py 0.040969 0.007948 0.035088 0.067871 -0.118097 -0.023644 4Cl 1dz2 -0.057818 -0.003088 0.006484 0.012634 -0.019381 -0.023115 4Cl 1dxz -0.084767 -0.045715 0.089508 -0.003929 -0.008316 0.051284 4Cl 1dyz -0.071567 -0.037349 0.044155 -0.001996 -0.005378 0.027287 4Cl 1dx2y2 0.176796 0.018569 -0.022670 -0.003043 0.002739 -0.040262 4Cl 1dxy 0.078254 0.020375 -0.040080 -0.004714 0.004138 0.011023 4Cl 2dz2 0.137740 0.003790 -0.008573 -0.037691 0.042386 0.095730 4Cl 2dxz 0.190718 0.087939 -0.167153 -0.040589 0.091719 -0.081686 4Cl 2dyz 0.143561 0.065955 -0.084867 -0.023062 0.052670 -0.032778 4Cl 2dx2y2 -0.306570 -0.041887 0.045126 0.036009 -0.040001 0.047102 4Cl 2dxy -0.219040 -0.040722 0.085647 0.058871 -0.064320 -0.103421 4Cl 1f0 -0.088133 -0.040192 0.068820 0.026451 -0.044885 0.024823 4Cl 1f+1 0.089476 -0.026325 0.045129 0.015754 -0.001322 0.070637 4Cl 1f-1 -0.022196 -0.016492 0.025857 0.009612 -0.003272 0.066503 4Cl 1f+2 -0.006220 0.026795 -0.050391 -0.014717 0.000080 -0.037954 4Cl 1f-2 0.167545 0.047090 -0.079361 -0.025010 0.002541 -0.054140 4Cl 1f+3 0.065128 0.028575 0.013642 -0.000888 -0.000230 -0.064833 4Cl 1f-3 0.179637 0.021082 -0.036580 0.019634 -0.051567 0.005694 5Cl 1s 0.005795 -0.002786 -0.000028 -0.002709 0.001116 0.000583 5Cl 2s 0.004943 -0.002155 -0.000022 -0.002734 -0.000498 0.002564 5Cl 3s -0.045827 0.022266 0.000226 0.022169 -0.009830 -0.004017 5Cl 4s 0.329874 -0.162967 -0.001587 -0.170047 0.120297 -0.039442 5Cl 5s -0.675949 0.365435 0.003331 0.318777 -0.306243 0.170455 5Cl 1pz 0.026780 -0.034185 -0.000371 -0.013351 0.008757 0.018003 5Cl 1px 0.073223 -0.032942 -0.001416 -0.007019 0.001294 0.002559 5Cl 1py -0.040130 0.019176 -0.001702 0.004100 -0.000724 0.004818 5Cl 2pz 0.032174 -0.037265 -0.000397 -0.017539 0.016330 0.010541 5Cl 2px 0.085746 -0.036634 -0.001339 -0.013107 0.009864 -0.009547 5Cl 2py -0.051363 0.021304 -0.001481 0.007630 -0.005699 0.010881 5Cl 3pz -0.186491 0.227137 0.002426 0.107710 -0.095736 -0.094019 5Cl 3px -0.499462 0.222597 0.008706 0.074615 -0.048702 0.043331 5Cl 3py 0.294192 -0.129528 0.010024 -0.043489 0.028110 -0.066500 5Cl 4pz 0.215551 -0.262718 -0.002757 -0.143917 0.164040 0.093262 5Cl 4px 0.572399 -0.266767 -0.012632 -0.104988 0.084902 -0.121789 5Cl 4py -0.367989 0.155376 -0.015917 0.061259 -0.049138 0.121682 5Cl 5pz 0.069881 -0.058630 -0.000453 0.045011 0.011094 -0.070075 5Cl 5px 0.151753 -0.045756 0.013879 -0.118760 0.205387 -0.042128 5Cl 5py 0.062260 0.025810 0.024870 0.068381 -0.119118 0.025854 5Cl 1dz2 -0.044068 0.000016 -0.000068 0.013014 -0.018548 0.029893 5Cl 1dxz 0.074327 -0.100888 -0.006705 0.002791 0.009630 0.056421 5Cl 1dyz -0.063891 0.058758 -0.009022 -0.001645 -0.005415 -0.030834 5Cl 1dx2y2 0.166437 -0.024248 0.004624 -0.003021 0.002338 0.029583 5Cl 1dxy -0.046608 0.041940 0.003302 0.004902 -0.003913 0.005720 5Cl 2dz2 0.102884 0.004310 0.000128 -0.034819 0.035151 -0.113043 5Cl 2dxz -0.166467 0.189725 0.009844 0.045032 -0.095525 -0.082083 5Cl 2dyz 0.128649 -0.110381 0.012400 -0.026147 0.055219 0.036192 5Cl 2dx2y2 -0.276008 0.051210 -0.013503 0.033711 -0.035499 -0.019484 5Cl 2dxy 0.152410 -0.088947 -0.008979 -0.058478 0.061938 -0.099112 5Cl 1f0 -0.080346 0.073657 0.000772 0.024773 -0.044282 -0.019189 5Cl 1f+1 -0.075770 -0.063674 -0.001151 -0.019280 0.006048 0.087808 5Cl 1f-1 -0.042179 0.036786 -0.000501 0.011196 -0.003495 -0.070307 5Cl 1f+2 -0.017693 -0.052434 -0.001070 -0.013279 -0.000110 0.038034 5Cl 1f-2 -0.154061 0.091817 0.000713 0.023332 0.000396 -0.056293 5Cl 1f+3 -0.069879 -0.000116 -0.031516 0.000202 -0.000350 -0.046022 5Cl 1f-3 0.137770 -0.036682 -0.000267 0.020980 -0.051588 -0.008430 168 169 170 171 172 173 3.40735 3.43704 3.43759 3.62941 3.69699 3.69851 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000069 0.000126 -0.000028 -0.024534 -0.000076 0.001442 0Fe 2s 0.000072 0.000137 -0.000054 -0.033358 -0.000157 0.002564 0Fe 3s 0.001083 0.001995 -0.000479 -0.399408 -0.001325 0.024470 0Fe 4s -0.001464 -0.002863 0.000867 0.614808 0.002885 -0.043240 0Fe 5s -0.000283 0.007477 -0.004039 -3.635780 -0.008709 0.111457 0Fe 6s -0.000057 -0.000418 0.000244 0.150804 0.001331 -0.011391 0Fe 1pz -0.000152 0.000243 -0.000294 -0.033494 0.000072 0.000449 0Fe 1px 0.001224 0.001400 -0.014111 0.000697 -0.000004 0.000034 0Fe 1py 0.013449 -0.014027 -0.001371 -0.000344 0.000002 0.000045 0Fe 2pz 0.000665 -0.001063 0.001291 0.141355 -0.000409 -0.001549 0Fe 2px -0.005300 -0.006164 0.062256 -0.002939 0.000078 -0.000206 0Fe 2py -0.058079 0.061917 0.006065 0.001457 -0.000002 -0.000180 0Fe 3pz -0.001500 0.002499 -0.003004 -0.252668 0.001740 -0.001331 0Fe 3px 0.011156 0.014298 -0.145762 0.005208 -0.000774 0.001055 0Fe 3py 0.120543 -0.145249 -0.014373 -0.002570 -0.000058 0.000285 0Fe 1dz2 0.014824 -0.003593 0.005456 -0.716682 0.001379 0.000324 0Fe 1dxz -0.084992 -0.031477 0.154518 0.026099 0.000038 0.000708 0Fe 1dyz -0.880458 0.138854 -0.002812 -0.014616 -0.000194 0.000731 0Fe 1dx2y2 -0.146524 -0.859020 -0.093092 -0.000708 -0.000531 0.000338 0Fe 1dxy 0.002513 0.087204 -0.857241 0.000374 -0.002825 0.003184 0Fe 2dz2 -0.024313 0.005690 -0.008828 1.229366 -0.002996 0.002151 0Fe 2dxz 0.139572 0.051245 -0.250478 -0.044739 -0.000144 -0.001088 0Fe 2dyz 1.444940 -0.224917 0.004773 0.025045 0.000290 -0.001080 0Fe 2dx2y2 0.240044 1.403888 0.152134 0.001159 0.001030 -0.000670 0Fe 2dxy -0.004315 -0.142517 1.401066 -0.000643 0.005443 -0.006117 0Fe 3dz2 0.018966 -0.003453 0.006730 -1.124671 0.003757 -0.013422 0Fe 3dxz -0.111547 -0.039430 0.195133 0.040449 0.001127 0.000098 0Fe 3dyz -1.155898 0.175779 -0.003197 -0.022856 -0.000084 0.000464 0Fe 3dx2y2 -0.167736 -1.068102 -0.116034 -0.000854 -0.001270 0.000832 0Fe 3dxy 0.006170 0.108091 -1.065889 0.000580 -0.006643 0.007351 0Fe 4pz 0.004827 -0.011788 0.010572 2.494149 -0.006490 0.017205 0Fe 4px -0.024807 -0.040707 0.422271 -0.051177 0.004696 -0.006102 0Fe 4py -0.257860 0.422337 0.042618 0.028209 0.000676 -0.001039 0Fe 4dz2 -0.004254 0.002082 -0.002173 -0.141995 0.004046 -0.027997 0Fe 4dxz 0.024836 0.010847 -0.049246 0.004643 0.000857 0.000868 0Fe 4dyz 0.253137 -0.043566 0.001698 -0.002870 0.000160 0.000121 0Fe 4dx2y2 0.066578 0.299674 0.032411 0.000338 0.000470 0.000230 0Fe 4dxy 0.001501 -0.030458 0.298744 0.000034 0.000239 -0.000199 0Fe 1f0 0.002584 -0.001225 0.001964 0.087939 -0.000783 0.004675 0Fe 1f+1 -0.013075 -0.000160 0.038754 -0.005311 0.001360 -0.003330 0Fe 1f-1 -0.127973 0.041750 0.007998 0.002410 0.000493 -0.001567 0Fe 1f+2 -0.032408 0.111813 0.010505 -0.000203 0.000676 0.000637 0Fe 1f-2 0.001284 -0.013307 0.114744 0.000497 0.000100 0.000625 0Fe 1f+3 -0.000822 0.002759 0.000851 0.000003 -0.035846 -0.004819 0Fe 1f-3 -0.000689 -0.002976 0.002879 -0.011637 0.000011 0.001090 1N 1s 0.000027 0.000020 -0.000001 -0.032181 0.000124 0.000053 1N 2s 0.000072 0.000063 -0.000005 -0.104095 0.000323 0.000315 1N 3s -0.000221 -0.000238 0.000399 0.594903 -0.004601 0.003059 1N 4s -0.000977 -0.000167 -0.002297 0.046219 0.011207 -0.017605 1N 5s 0.000745 -0.003959 0.001304 0.987177 -0.011904 0.073760 1N 1pz -0.001046 0.000352 -0.000096 0.048051 -0.000212 -0.000073 1N 1px 0.008414 0.000807 -0.010156 -0.001187 0.001101 0.000314 1N 1py 0.090291 -0.010344 -0.001286 0.000548 -0.000169 0.001281 1N 2pz 0.005497 -0.000646 0.002205 -1.306081 -0.006997 0.029964 1N 2px -0.036821 -0.005522 0.064783 0.030379 -0.002627 -0.001746 1N 2py -0.395057 0.065288 0.007508 -0.015589 0.000399 -0.003212 1N 3pz 0.001528 -0.004958 0.001711 4.401517 0.001522 -0.067341 1N 3px 0.001034 0.011779 -0.116980 -0.096055 0.001268 0.002982 1N 3py 0.010620 -0.117086 -0.011519 0.051573 -0.000314 0.001781 1N 1dz2 -0.000970 0.001695 -0.002221 -0.128991 -0.001121 0.003845 1N 1dxz 0.006417 0.007748 -0.064046 0.004934 -0.002805 0.002403 1N 1dyz 0.068421 -0.062173 -0.004498 -0.002524 -0.000204 -0.000141 1N 1dx2y2 0.002557 0.084243 0.010216 0.000096 0.001961 0.001332 1N 1dxy -0.001020 -0.007363 0.082941 0.000127 -0.000937 0.001200 1N 2dz2 -0.001954 0.000556 -0.001815 0.348310 0.005020 -0.009433 1N 2dxz 0.007784 0.004508 -0.039558 -0.014923 0.001798 0.000856 1N 2dyz 0.082206 -0.038977 -0.003685 0.007377 -0.000210 0.002064 1N 2dx2y2 0.006126 0.035097 0.004563 0.000113 -0.000893 -0.000849 1N 2dxy -0.001281 -0.002733 0.034353 -0.000220 0.001048 -0.001234 1N 1f0 0.005571 -0.001858 0.002661 0.113534 -0.001187 -0.000604 1N 1f+1 -0.022262 -0.014941 0.050581 -0.005168 -0.000280 -0.001257 1N 1f-1 -0.230324 0.042032 -0.005520 0.003016 0.001201 -0.002803 1N 1f+2 -0.017347 -0.288971 -0.031773 -0.000057 0.025783 0.016178 1N 1f-2 0.004369 0.028449 -0.284195 -0.000580 0.024592 -0.031488 1N 1f+3 -0.000471 -0.007090 -0.004650 -0.001903 -0.978839 -0.125863 1N 1f-3 0.000205 0.004664 -0.006437 0.006993 -0.125576 0.979370 2O 1s 0.000014 0.000068 0.000008 -0.063870 -0.000076 0.001200 2O 2s 0.000048 0.000234 0.000026 -0.221394 -0.000270 0.004153 2O 3s -0.000514 -0.001880 -0.000244 1.868770 0.003532 -0.036857 2O 4s 0.001508 0.003751 0.000423 -3.881667 -0.013553 0.087088 2O 5s 0.001500 -0.005888 0.004098 4.699511 0.007047 -0.113316 2O 1pz 0.000223 -0.000731 0.000099 0.439842 0.000074 -0.005659 2O 1px -0.004893 -0.002314 0.025685 -0.009524 -0.000218 -0.000394 2O 1py -0.052758 0.025713 0.002810 0.005157 0.000132 -0.000760 2O 2pz -0.000716 0.002135 -0.000349 -1.356041 -0.006199 0.025422 2O 2px 0.020079 0.007501 -0.082447 0.028965 0.001333 0.001481 2O 2py 0.216387 -0.082520 -0.009038 -0.015803 -0.000615 0.003322 2O 3pz -0.000496 -0.001922 0.001793 1.089293 0.002227 -0.031221 2O 3px 0.007222 -0.004756 0.046584 -0.025352 -0.000137 -0.000324 2O 3py 0.078227 0.046627 0.004472 0.013118 0.000223 -0.001434 2O 1dz2 0.000206 -0.000167 0.000346 -0.040741 -0.000031 0.000470 2O 1dxz -0.000993 -0.000967 0.008507 0.001620 0.000155 -0.000452 2O 1dyz -0.010380 0.008377 0.000710 -0.000855 0.000064 -0.000255 2O 1dx2y2 -0.000819 -0.006109 -0.000831 -0.000016 -0.000015 0.000026 2O 1dxy 0.000150 0.000434 -0.005998 0.000020 -0.000063 0.000064 2O 2dz2 -0.004184 0.001868 -0.001965 -0.423074 -0.001406 0.005787 2O 2dxz 0.024935 0.003294 -0.064318 0.014905 0.000641 0.001663 2O 2dyz 0.269953 -0.066275 -0.009754 -0.008359 -0.000428 0.002384 2O 2dx2y2 -0.013659 -0.101820 -0.009147 -0.000184 0.000238 -0.000382 2O 2dxy -0.006979 0.012268 -0.102159 0.000089 0.001599 -0.001461 2O 1f0 0.000756 -0.000889 0.001245 0.071111 -0.000390 -0.000364 2O 1f+1 -0.002612 0.001050 0.024631 -0.003720 0.000998 -0.001134 2O 1f-1 -0.030460 0.027263 0.006102 0.002007 0.000106 -0.000261 2O 1f+2 0.008088 0.090440 0.008509 0.000160 0.002750 0.002678 2O 1f-2 0.002001 -0.010494 0.090537 0.000017 -0.000216 -0.000789 2O 1f+3 0.000244 0.002384 0.001569 -0.000189 -0.112137 -0.014380 2O 1f-3 -0.000121 -0.001602 0.002434 0.000785 -0.014450 0.112380 3Cl 1s 0.000632 -0.001997 -0.000198 -0.000341 -0.000054 0.000421 3Cl 2s 0.002783 -0.006713 -0.000673 -0.000842 -0.000144 0.001088 3Cl 3s -0.004354 0.015014 0.001489 0.002517 0.000460 -0.003599 3Cl 4s -0.043020 0.028834 0.003145 0.010924 -0.003061 0.024374 3Cl 5s 0.186081 -0.217672 -0.022573 -0.049800 0.005602 -0.044728 3Cl 1pz 0.019690 -0.001815 0.000079 0.001195 0.000202 -0.001603 3Cl 1px 0.000778 -0.001432 0.014050 -0.000060 -0.001232 -0.000235 3Cl 1py 0.000442 -0.017807 -0.001797 -0.008542 -0.000063 0.000755 3Cl 2pz 0.012163 0.008091 0.001095 0.003448 0.000137 -0.001067 3Cl 2px 0.000723 -0.001616 0.014513 -0.000081 -0.000837 -0.000162 3Cl 2py -0.014554 0.012236 0.001237 0.000387 -0.000029 0.000440 3Cl 3pz -0.106050 -0.037335 -0.005776 -0.020229 -0.001282 0.010090 3Cl 3px -0.005432 0.011476 -0.105715 0.000561 0.007803 0.001482 3Cl 3py 0.073708 -0.022300 -0.002266 0.018719 0.000322 -0.004314 3Cl 4pz 0.109387 0.098713 0.012913 0.031310 0.002222 -0.017389 3Cl 4px 0.006973 -0.017252 0.153587 -0.000753 -0.012796 -0.002185 3Cl 4py -0.177872 0.176891 0.017914 0.015993 -0.000216 0.004218 3Cl 5pz -0.073958 0.043468 0.001925 -0.041407 -0.003345 0.026868 3Cl 5px 0.001634 0.011782 -0.124526 0.000945 0.011023 0.001152 3Cl 5py -0.056218 0.109541 0.011431 0.012623 -0.002523 0.020286 3Cl 1dz2 0.028273 0.043306 0.004699 0.011222 0.000171 -0.001081 3Cl 1dxz -0.001002 -0.001384 0.011181 0.000139 0.001963 -0.000040 3Cl 1dyz 0.072091 -0.023518 -0.002237 -0.013850 -0.000872 0.007312 3Cl 1dx2y2 -0.013105 0.064222 0.006243 0.030090 0.000252 -0.002727 3Cl 1dxy 0.004736 -0.001090 0.011699 0.000122 0.003404 -0.000031 3Cl 2dz2 -0.117411 -0.018633 -0.002957 -0.008420 -0.000512 0.003941 3Cl 2dxz 0.000715 0.004851 -0.036499 -0.000045 -0.002828 0.000233 3Cl 2dyz -0.109640 -0.076920 -0.008980 -0.005970 0.001653 -0.014173 3Cl 2dx2y2 -0.079699 0.032711 0.003973 -0.021058 -0.000691 0.007267 3Cl 2dxy -0.011795 0.008879 -0.071064 0.000292 -0.005161 0.000493 3Cl 1f0 -0.032179 0.025346 0.002727 -0.009018 0.000288 -0.002308 3Cl 1f+1 -0.004478 -0.000865 0.002455 -0.000073 -0.000181 0.000004 3Cl 1f-1 0.115400 0.055356 0.007771 0.033951 0.000137 -0.001056 3Cl 1f+2 -0.081911 0.014989 -0.000182 -0.018525 0.000190 -0.001880 3Cl 1f-2 -0.002821 -0.008420 0.072395 -0.000042 0.001294 -0.000433 3Cl 1f+3 0.007910 -0.007880 0.078779 -0.000783 0.001891 -0.000494 3Cl 1f-3 -0.006558 -0.028496 -0.001461 -0.041404 0.000145 0.000040 4Cl 1s -0.000357 0.000811 0.001828 -0.000334 -0.000073 0.000434 4Cl 2s -0.001607 0.002746 0.006155 -0.000828 -0.000161 0.001085 4Cl 3s 0.002447 -0.006090 -0.013737 0.002463 0.000636 -0.003720 4Cl 4s 0.025605 -0.012559 -0.026720 0.011178 -0.005078 0.026056 4Cl 5s -0.109353 0.091108 0.200182 -0.050545 0.010668 -0.049504 4Cl 1pz -0.011669 0.000487 0.001694 0.001180 0.000144 -0.001464 4Cl 1px -0.005085 -0.012702 -0.011256 0.007331 0.000856 -0.000715 4Cl 1py 0.009066 0.007554 -0.013116 0.004259 -0.001048 -0.000595 4Cl 2pz -0.007206 -0.003601 -0.007370 0.003424 0.000057 -0.000911 4Cl 2px -0.011800 -0.002159 0.012812 -0.000395 0.000666 -0.000514 4Cl 2py 0.003394 0.014022 0.000302 -0.000135 -0.000669 -0.000416 4Cl 3pz 0.062879 0.017342 0.033933 -0.020078 -0.000712 0.008910 4Cl 3px 0.071857 0.039644 -0.040007 -0.015748 -0.005848 0.004600 4Cl 3py -0.037493 -0.088556 0.028033 -0.009623 0.006399 0.003794 4Cl 4pz -0.065007 -0.043531 -0.090029 0.031049 0.001290 -0.015435 4Cl 4px -0.132479 -0.005907 0.173378 -0.014464 0.009417 -0.005299 4Cl 4py 0.021221 0.157997 0.024614 -0.007492 -0.010320 -0.004995 4Cl 5pz 0.042868 -0.015536 -0.040653 -0.041177 -0.004205 0.027509 4Cl 5px -0.030299 0.096468 0.061998 -0.010567 -0.001896 -0.019593 4Cl 5py -0.013549 -0.076465 0.093820 -0.007016 0.011775 -0.009267 4Cl 1dz2 -0.016613 -0.017997 -0.039672 0.011194 -0.000034 -0.001068 4Cl 1dxz 0.037023 -0.013332 -0.016348 0.012041 0.000288 -0.006620 4Cl 1dyz 0.021854 0.004053 -0.014905 0.006717 0.001936 -0.003399 4Cl 1dx2y2 0.043619 0.022481 0.025870 -0.015236 0.002390 0.002015 4Cl 1dxy -0.033850 0.017030 0.053160 -0.025847 -0.001995 0.002219 4Cl 2dz2 0.068886 0.008382 0.016825 -0.008406 -0.000589 0.004100 4Cl 2dxz -0.050654 -0.012115 -0.069044 0.005171 -0.001737 0.013702 4Cl 2dyz -0.044174 -0.044960 -0.021028 0.003042 -0.003251 0.007230 4Cl 2dx2y2 -0.133851 -0.048354 0.041544 0.010281 -0.002565 -0.005252 4Cl 2dxy 0.024001 0.045113 0.010337 0.018383 0.004012 -0.006828 4Cl 1f0 0.020040 -0.010501 -0.023170 -0.009009 0.000404 -0.002423 4Cl 1f+1 0.074848 0.020401 0.044306 -0.029470 0.000259 0.000737 4Cl 1f-1 0.004313 0.014028 0.023459 -0.016828 -0.000127 0.000355 4Cl 1f+2 -0.022851 0.059082 -0.019392 0.009403 0.000153 0.001388 4Cl 1f-2 -0.042749 -0.029480 0.027839 0.015929 -0.000793 0.001739 4Cl 1f+3 0.088566 0.072279 -0.031962 0.000413 0.001206 0.000453 4Cl 1f-3 0.003281 0.009470 0.026849 -0.041416 -0.000231 0.000363 5Cl 1s -0.000276 0.001166 -0.001630 -0.000337 -0.000038 0.000402 5Cl 2s -0.001203 0.003921 -0.005472 -0.000836 -0.000122 0.001059 5Cl 3s 0.001913 -0.008764 0.012256 0.002490 0.000319 -0.003432 5Cl 4s 0.017921 -0.017042 0.023382 0.011008 -0.001626 0.022699 5Cl 5s -0.078421 0.127768 -0.177279 -0.050522 0.001926 -0.040755 5Cl 1pz -0.008368 0.001400 -0.001936 0.000894 0.000290 -0.001634 5Cl 1px 0.006048 0.014709 -0.008410 -0.007372 0.000705 0.000687 5Cl 1py 0.010187 0.004654 0.014377 0.004279 0.001177 -0.000248 5Cl 2pz -0.004891 -0.005045 0.007020 0.003458 0.000217 -0.001111 5Cl 2px 0.010508 -0.000110 0.012635 0.000240 0.000549 0.000338 5Cl 2py 0.005472 0.013719 0.002484 -0.000137 0.000766 -0.000091 5Cl 3pz 0.043670 0.022670 -0.031591 -0.019566 -0.001944 0.010412 5Cl 3px -0.067363 -0.032600 -0.045530 0.016634 -0.004824 -0.003608 5Cl 3py -0.050638 -0.080466 -0.045076 -0.009663 -0.007258 0.001116 5Cl 4pz -0.043302 -0.062046 0.086408 0.031922 0.003299 -0.017995 5Cl 4px 0.114724 -0.024874 0.166922 0.013049 0.008181 0.003394 5Cl 4py 0.044053 0.158959 0.007089 -0.007575 0.011440 -0.000216 5Cl 5pz 0.031973 -0.027558 0.038422 -0.040591 -0.003197 0.027095 5Cl 5px 0.020843 -0.105646 0.039120 0.012269 -0.006996 0.014611 5Cl 5py -0.009031 -0.056082 -0.107276 -0.007063 -0.009416 -0.010468 5Cl 1dz2 -0.013845 -0.024428 0.034236 0.010211 0.000185 -0.000768 5Cl 1dxz -0.024068 0.019185 -0.016724 -0.013359 -0.001522 0.006054 5Cl 1dyz 0.018164 -0.000191 0.017554 0.007733 -0.000995 -0.003982 5Cl 1dx2y2 0.051395 0.026122 -0.020117 -0.014591 -0.002666 0.000554 5Cl 1dxy 0.034555 -0.027705 0.048032 0.025660 -0.001372 -0.002356 5Cl 2dz2 0.052311 0.014005 -0.019900 -0.008760 -0.000337 0.002993 5Cl 2dxz 0.025230 0.023080 -0.065842 -0.004263 0.001933 -0.011480 5Cl 2dyz -0.039462 -0.050264 0.011746 0.002505 0.001254 0.007433 5Cl 2dx2y2 -0.141715 -0.040306 -0.047027 0.010515 0.003493 -0.001781 5Cl 2dxy -0.040371 -0.043137 0.000829 -0.018684 0.002139 0.005630 5Cl 1f0 0.008976 -0.017667 0.024765 -0.005966 0.000306 -0.002365 5Cl 1f+1 -0.062628 -0.023696 0.039163 0.030871 0.000286 -0.000809 5Cl 1f-1 -0.005533 0.020346 -0.017924 -0.017956 0.000079 0.000471 5Cl 1f+2 -0.006104 0.059042 0.030774 0.007275 -0.000413 0.000437 5Cl 1f-2 0.032768 0.020951 0.035530 -0.012695 -0.000184 -0.001691 5Cl 1f+3 -0.099579 -0.061022 -0.044109 -0.000373 0.001008 0.000581 5Cl 1f-3 0.004591 0.016556 -0.022248 -0.042309 0.000307 -0.000253 174 175 176 177 178 179 3.71205 3.71517 3.80953 3.81039 3.90631 4.01568 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000019 -0.000067 0.000042 0.000059 0.000001 0.000042 0Fe 2s 0.000020 -0.000112 0.000088 0.000096 -0.000006 0.000099 0Fe 3s 0.000303 -0.001128 0.000744 0.000988 0.000003 0.000748 0Fe 4s -0.000549 0.001764 -0.001290 -0.001366 0.000095 -0.001565 0Fe 5s 0.003715 -0.006821 0.003494 -0.000077 -0.001761 0.005917 0Fe 6s 0.000005 0.000167 -0.000283 0.000142 -0.000019 -0.000638 0Fe 1pz -0.000021 -0.000106 0.000017 0.000121 0.000020 -0.000098 0Fe 1px -0.000397 -0.003328 0.000783 0.002308 -0.000051 -0.006491 0Fe 1py -0.003320 0.000328 -0.002356 0.000760 0.000006 -0.003877 0Fe 2pz 0.000055 0.000579 0.000026 -0.000458 -0.000085 0.000332 0Fe 2px 0.002140 0.018466 -0.001292 -0.003565 0.000139 0.020196 0Fe 2py 0.018542 -0.001902 0.003794 -0.001172 -0.000018 0.012088 0Fe 3pz 0.000447 -0.002519 -0.001160 0.000048 0.000057 0.000312 0Fe 3px -0.008959 -0.081436 -0.021661 -0.067168 0.000309 0.049474 0Fe 3py -0.082969 0.009086 0.066380 -0.022089 -0.000022 0.029429 0Fe 1dz2 0.000932 -0.003289 0.007413 0.006732 -0.000334 -0.002296 0Fe 1dxz -0.014766 -0.072417 0.074842 0.214597 -0.001285 -0.094841 0Fe 1dyz -0.077076 0.001557 -0.214351 0.066282 0.000103 -0.054406 0Fe 1dx2y2 -0.259373 0.028613 0.162523 -0.059541 0.000024 0.063727 0Fe 1dxy -0.024721 -0.255976 -0.049012 -0.162648 0.001350 0.102811 0Fe 2dz2 -0.001344 0.005145 -0.013571 -0.012347 0.000699 0.005160 0Fe 2dxz 0.024516 0.105588 -0.135907 -0.387729 0.002379 0.205945 0Fe 2dyz 0.114869 0.000441 0.386546 -0.118796 -0.000240 0.117348 0Fe 2dx2y2 0.502908 -0.054864 -0.330403 0.120015 -0.000021 -0.146739 0Fe 2dxy 0.048519 0.495897 0.100925 0.331211 -0.002750 -0.236542 0Fe 3dz2 0.000297 -0.000466 0.013197 0.010896 -0.001291 -0.008574 0Fe 3dxz -0.012511 0.023693 0.130592 0.364551 -0.002439 -0.332874 0Fe 3dyz 0.011286 -0.016095 -0.360391 0.107765 0.000360 -0.186404 0Fe 3dx2y2 -0.617175 0.064503 0.458298 -0.162702 -0.000077 0.272032 0Fe 3dxy -0.062125 -0.605406 -0.144619 -0.461066 0.003225 0.437881 0Fe 4pz -0.008379 0.016050 0.009709 0.010490 0.002195 -0.010434 0Fe 4px 0.048502 0.451043 0.206014 0.632840 -0.003706 -0.723971 0Fe 4py 0.463575 -0.052473 -0.628736 0.207932 0.000372 -0.432251 0Fe 4dz2 -0.000280 0.000820 -0.007897 -0.007367 -0.000190 0.001856 0Fe 4dxz 0.006108 0.046968 -0.079804 -0.246271 0.000918 0.074567 0Fe 4dyz 0.044163 -0.003483 0.247427 -0.082497 0.000052 0.046167 0Fe 4dx2y2 0.022314 -0.003088 0.042870 -0.008911 -0.000122 0.025539 0Fe 4dxy 0.001522 0.023340 -0.020556 -0.044807 -0.000317 0.044240 0Fe 1f0 -0.007148 0.016728 -0.025465 -0.021498 0.000646 0.001191 0Fe 1f+1 0.032552 0.312012 -0.183796 -0.538381 0.001698 0.077420 0Fe 1f-1 0.302229 -0.033685 0.539989 -0.170846 0.000443 0.082163 0Fe 1f+2 -0.079926 -0.002578 -0.187553 0.082296 0.023859 0.493709 0Fe 1f-2 -0.017368 -0.066841 0.039295 0.176139 0.012883 0.822831 0Fe 1f+3 -0.002450 -0.001535 -0.004434 0.001573 -0.998456 0.023051 0Fe 1f-3 -0.000255 -0.001319 0.004150 0.003163 0.006549 0.017164 1N 1s -0.000017 -0.000021 -0.000003 0.000015 0.000003 0.000002 1N 2s -0.000062 -0.000094 0.000004 0.000093 0.000016 -0.000006 1N 3s 0.000957 0.002698 -0.001659 -0.003718 -0.000126 0.000852 1N 4s -0.002250 -0.010393 0.007863 0.014276 0.000079 -0.003135 1N 5s -0.003624 0.003665 -0.003085 -0.000125 0.002321 -0.000051 1N 1pz 0.000375 -0.000169 0.000134 -0.000050 -0.000094 -0.000019 1N 1px -0.001486 -0.014356 0.005251 0.015931 0.000031 0.001448 1N 1py -0.013984 0.001834 -0.016138 0.005382 -0.000013 0.000642 1N 2pz -0.000299 0.007386 -0.006478 -0.009354 0.000931 0.002637 1N 2px 0.005989 0.057795 -0.010001 -0.030525 -0.000261 -0.032794 1N 2py 0.057276 -0.007059 0.031462 -0.010681 0.000070 -0.019145 1N 3pz -0.001938 0.007036 -0.008860 -0.007138 0.001391 -0.000632 1N 3px -0.007463 -0.072527 -0.110271 -0.337371 0.001184 0.205789 1N 3py -0.078082 0.009775 0.336588 -0.110957 0.000020 0.123217 1N 1dz2 0.004181 -0.010503 0.012235 0.011694 0.000160 -0.002014 1N 1dxz -0.029721 -0.268129 0.123342 0.378370 -0.000415 -0.078133 1N 1dyz -0.264202 0.027235 -0.381602 0.126406 0.000059 -0.048219 1N 1dx2y2 -0.034204 0.009422 -0.044957 0.005546 -0.000233 -0.002021 1N 1dxy 0.001589 -0.040697 0.026225 0.049729 -0.000472 -0.007612 1N 2dz2 -0.000859 -0.004290 0.003751 0.006787 -0.000054 -0.002021 1N 2dxz -0.000888 -0.016748 0.007781 0.025381 -0.000234 -0.005905 1N 2dyz -0.015050 0.003422 -0.026195 0.009779 -0.000005 -0.003250 1N 2dx2y2 0.075168 -0.007553 -0.032697 0.010506 0.000089 -0.010192 1N 2dxy 0.007837 0.073594 0.011432 0.032943 -0.000086 -0.016962 1N 1f0 -0.003156 0.009927 -0.015898 -0.016022 -0.000046 0.003620 1N 1f+1 0.044048 0.156624 -0.122218 -0.326730 0.000437 0.082961 1N 1f-1 0.185642 0.006496 0.323370 -0.091426 -0.000085 0.051599 1N 1f+2 0.747655 -0.083910 -0.383850 0.142011 -0.001461 0.007056 1N 1f-2 0.070751 0.750470 0.115966 0.389009 -0.002050 0.017430 1N 1f+3 0.023072 0.015647 -0.008102 0.011309 0.036553 0.000284 1N 1f-3 -0.005043 0.031455 0.010094 0.008240 -0.000294 0.000383 2O 1s -0.000005 0.000018 -0.000088 -0.000062 0.000015 0.000017 2O 2s -0.000010 0.000077 -0.000316 -0.000247 0.000048 0.000070 2O 3s -0.000209 -0.001561 0.003337 0.003651 -0.000398 -0.001242 2O 4s 0.001616 0.006639 -0.009312 -0.013606 0.000861 0.005152 2O 5s -0.000896 0.008676 -0.000924 -0.002177 0.000119 -0.003505 2O 1pz -0.000301 0.000225 0.000115 0.000006 -0.000146 0.000049 2O 1px 0.004830 0.043433 -0.016765 -0.050591 0.000086 0.003348 2O 1py 0.042921 -0.004648 0.051111 -0.016753 -0.000001 0.001965 2O 2pz 0.002474 0.002375 -0.001454 -0.004997 0.000458 0.002006 2O 2px -0.018859 -0.170193 0.079655 0.241105 -0.000395 -0.038004 2O 2py -0.167150 0.018406 -0.242934 0.079822 0.000003 -0.022846 2O 3pz -0.000711 0.003648 0.000737 0.000053 -0.000146 -0.001530 2O 3px 0.008406 0.077588 0.012251 0.038182 -0.000210 -0.055900 2O 3py 0.078680 -0.008761 -0.037292 0.012412 -0.000007 -0.033380 2O 1dz2 -0.000699 0.001783 -0.002211 -0.002081 0.000036 0.000378 2O 1dxz 0.004358 0.041892 -0.020826 -0.063715 0.000076 0.015780 2O 1dyz 0.040799 -0.004608 0.064173 -0.021257 -0.000007 0.009768 2O 1dx2y2 -0.007380 -0.000155 0.004152 0.000138 0.000003 0.000066 2O 1dxy -0.001542 -0.005979 -0.003154 -0.004703 0.000031 0.000859 2O 2dz2 0.003075 -0.005115 0.007941 0.006331 0.000025 -0.000872 2O 2dxz -0.014670 -0.169915 0.093674 0.291088 -0.000422 -0.067398 2O 2dyz -0.160980 0.021574 -0.293650 0.098884 -0.000002 -0.040593 2O 2dx2y2 0.177932 -0.014660 -0.083751 0.020961 -0.000100 0.007053 2O 2dxy 0.021364 0.172185 0.036698 0.088701 -0.000324 0.008386 2O 1f0 -0.002872 0.007564 -0.008819 -0.008662 0.000030 0.001914 2O 1f+1 0.005026 0.127985 -0.056648 -0.188063 0.000228 0.048261 2O 1f-1 0.114496 -0.021051 0.191212 -0.068232 -0.000011 0.028783 2O 1f+2 -0.248023 0.021414 0.128336 -0.035892 0.000007 -0.013396 2O 1f-2 -0.029069 -0.242390 -0.052049 -0.134834 0.000471 -0.018439 2O 1f+3 -0.007025 -0.002147 0.002971 -0.002678 0.005424 -0.000674 2O 1f-3 0.003359 -0.005913 -0.002928 -0.003214 -0.000026 -0.000305 3Cl 1s 0.001662 -0.000176 -0.001401 0.000469 0.000003 -0.002037 3Cl 2s 0.001537 -0.000146 -0.000501 0.000174 0.000005 -0.003649 3Cl 3s -0.014844 0.001573 0.012812 -0.004282 -0.000030 0.018196 3Cl 4s 0.167214 -0.018111 -0.166933 0.055586 0.000289 -0.167908 3Cl 5s -0.430078 0.046914 0.430778 -0.143406 -0.000723 0.379291 3Cl 1pz 0.009438 -0.000884 -0.008654 0.002876 0.000080 -0.006425 3Cl 1px 0.000722 0.008112 0.000087 -0.000155 0.003715 -0.002022 3Cl 1py 0.013049 -0.001454 -0.014798 0.004940 0.000031 -0.021447 3Cl 2pz 0.010181 -0.001009 -0.006001 0.002016 -0.000014 -0.004139 3Cl 2px 0.000422 0.005451 0.000336 0.000791 -0.001072 -0.000341 3Cl 2py 0.017074 -0.001914 -0.020405 0.006776 0.000028 -0.012058 3Cl 3pz -0.078570 0.007669 0.057893 -0.019332 -0.000197 0.042717 3Cl 3px -0.004131 -0.050146 -0.001768 -0.002855 -0.007137 0.008590 3Cl 3py -0.125885 0.014085 0.150463 -0.050049 -0.000243 0.134018 3Cl 4pz 0.128455 -0.012937 -0.086333 0.028781 0.000041 -0.067228 3Cl 4px 0.004884 0.064609 0.001717 0.001737 -0.002766 -0.009549 3Cl 4py 0.226196 -0.025336 -0.279160 0.092770 0.000414 -0.208582 3Cl 5pz 0.045058 -0.005414 -0.154691 0.051828 0.000485 -0.067240 3Cl 5px -0.002583 -0.018320 0.009425 0.018771 0.023162 0.017887 3Cl 5py 0.136866 -0.014767 -0.114950 0.038182 0.000179 -0.120206 3Cl 1dz2 0.006084 0.000175 -0.020974 0.006879 0.000507 0.016495 3Cl 1dxz 0.001994 0.024108 0.000524 -0.000808 0.016417 -0.008161 3Cl 1dyz 0.015639 -0.001226 -0.050005 0.016563 0.000766 -0.024197 3Cl 1dx2y2 -0.019823 0.001705 0.007037 -0.002390 -0.000241 0.040809 3Cl 1dxy 0.002751 0.026819 0.000595 -0.001198 0.039136 -0.004241 3Cl 2dz2 0.014325 -0.003417 -0.007267 0.002397 -0.000629 -0.051177 3Cl 2dxz -0.003769 -0.050074 -0.002403 -0.001654 -0.022955 0.015607 3Cl 2dyz -0.106359 0.010375 0.155185 -0.051717 -0.001162 0.086996 3Cl 2dx2y2 0.113893 -0.011782 -0.117139 0.038955 0.000464 -0.129642 3Cl 2dxy -0.005988 -0.069697 -0.005663 -0.008954 -0.055426 0.002798 3Cl 1f0 -0.007284 0.000891 0.016276 -0.004872 -0.000181 0.017076 3Cl 1f+1 -0.000430 0.001529 0.003173 0.009334 -0.002520 -0.008204 3Cl 1f-1 0.020106 -0.000477 -0.009792 0.003978 0.000508 0.018236 3Cl 1f+2 -0.028519 0.001867 0.027551 -0.009545 -0.000572 0.026040 3Cl 1f-2 0.004001 0.049167 0.008001 0.022006 0.017465 -0.027813 3Cl 1f+3 0.005350 0.053541 0.002448 0.006159 0.026744 -0.013467 3Cl 1f-3 0.028346 -0.002221 -0.022603 0.008138 0.000310 -0.041492 4Cl 1s -0.000989 -0.001324 0.000303 -0.001471 0.000009 0.004000 4Cl 2s -0.000934 -0.001241 0.000118 -0.000561 0.000006 0.007183 4Cl 3s 0.008830 0.011817 -0.002767 0.013436 -0.000085 -0.035727 4Cl 4s -0.098913 -0.132654 0.035756 -0.174181 0.001041 0.329196 4Cl 5s 0.253949 0.340986 -0.092075 0.448555 -0.002536 -0.742184 4Cl 1pz -0.005735 -0.007464 0.001846 -0.009078 -0.000034 0.012596 4Cl 1px 0.003480 0.011451 -0.002894 0.013459 -0.001931 -0.036597 4Cl 1py 0.009516 0.000926 -0.001347 0.007570 0.003172 -0.020783 4Cl 2pz -0.006100 -0.008060 0.001288 -0.006283 0.000055 0.008092 4Cl 2px 0.006545 0.013343 -0.003393 0.018503 0.000430 -0.020503 4Cl 2py 0.008783 0.003798 -0.002817 0.010293 -0.000967 -0.011601 4Cl 3pz 0.047298 0.062224 -0.012377 0.060667 -0.000162 -0.083642 4Cl 3px -0.044456 -0.101620 0.026718 -0.136512 0.004350 0.228314 4Cl 3py -0.071810 -0.023089 0.017994 -0.076377 -0.005824 0.129461 4Cl 4pz -0.076951 -0.102008 0.018348 -0.090431 0.000551 0.131546 4Cl 4px 0.089939 0.174749 -0.051105 0.252379 -0.000073 -0.354882 4Cl 4py 0.110867 0.054529 -0.030465 0.142564 -0.003032 -0.201112 4Cl 5pz -0.025888 -0.034217 0.033760 -0.160252 0.000136 0.132087 4Cl 5px 0.077833 0.089201 -0.011352 0.107754 -0.012143 -0.205854 4Cl 5py 0.026905 0.062974 -0.029561 0.053618 0.019342 -0.115466 4Cl 1dz2 -0.004121 -0.004053 0.004477 -0.021762 -0.000558 -0.032924 4Cl 1dxz -0.001283 0.017402 -0.009833 0.045350 -0.007714 -0.041504 4Cl 1dyz 0.021540 -0.006959 -0.004423 0.025275 0.014549 -0.023540 4Cl 1dx2y2 0.012592 -0.021728 0.002180 -0.004501 0.033573 0.040923 4Cl 1dxy -0.021528 -0.005542 0.000508 -0.006234 -0.019783 0.068649 4Cl 2dz2 -0.007206 -0.012587 0.001400 -0.007431 0.001055 0.101384 4Cl 2dxz -0.035386 -0.087188 0.028319 -0.141233 0.011215 0.148947 4Cl 2dyz -0.066255 -0.014473 0.017729 -0.078284 -0.020143 0.084239 4Cl 2dx2y2 -0.013963 0.081942 -0.005331 0.065857 -0.047924 -0.130297 4Cl 2dxy 0.086867 0.056159 -0.025841 0.102984 0.027492 -0.217528 4Cl 1f0 0.004283 0.005762 -0.002925 0.016785 -0.000001 -0.034608 4Cl 1f+1 0.010816 0.013664 0.002372 0.010034 0.001652 0.032392 4Cl 1f-1 0.007387 0.006205 -0.009789 0.003320 -0.001789 0.018398 4Cl 1f+2 0.025238 -0.037019 -0.015976 -0.019384 0.015122 0.025660 4Cl 1f-2 -0.035517 -0.003703 0.016569 -0.022052 -0.009252 0.043527 4Cl 1f+3 0.043420 -0.032179 -0.005597 -0.002083 0.026766 0.001334 4Cl 1f-3 -0.017973 -0.021725 0.005447 -0.023758 -0.000444 0.080017 5Cl 1s -0.000687 0.001520 0.001102 0.000993 -0.000008 -0.001927 5Cl 2s -0.000640 0.001450 0.000398 0.000366 -0.000003 -0.003451 5Cl 3s 0.006131 -0.013571 -0.010073 -0.009076 0.000072 0.017216 5Cl 4s -0.068949 0.151921 0.131246 0.118113 -0.000913 -0.159000 5Cl 5s 0.177109 -0.389955 -0.338442 -0.304577 0.002255 0.358865 5Cl 1pz -0.004059 0.008976 0.007251 0.006555 -0.000037 -0.006821 5Cl 1px -0.000801 0.011639 0.009902 0.008736 -0.001938 -0.018404 5Cl 1py 0.009116 -0.002974 -0.005542 -0.005259 -0.003169 0.008255 5Cl 2pz -0.004410 0.009747 0.005307 0.004812 -0.000032 -0.004345 5Cl 2px -0.003426 0.014089 0.013437 0.012601 0.000441 -0.009925 5Cl 2py 0.007827 -0.005641 -0.008398 -0.006607 0.000960 0.005336 5Cl 3pz 0.033998 -0.075179 -0.049934 -0.045209 0.000287 0.045132 5Cl 3px 0.020706 -0.106209 -0.099817 -0.091415 0.004316 0.112890 5Cl 3py -0.065576 0.038305 0.059821 0.050670 0.005855 -0.055131 5Cl 4pz -0.055903 0.123607 0.076011 0.068891 -0.000484 -0.071030 5Cl 4px -0.049100 0.185682 0.186920 0.168796 0.000047 -0.173753 5Cl 4py 0.097434 -0.077771 -0.109382 -0.096628 0.002944 0.089207 5Cl 5pz -0.020806 0.044481 0.125174 0.111727 -0.000665 -0.067994 5Cl 5px -0.056613 0.102422 0.067187 0.074857 -0.012053 -0.088077 5Cl 5py 0.013299 -0.068086 -0.055443 -0.025374 -0.019363 0.070396 5Cl 1dz2 -0.002778 0.006087 0.019156 0.017095 -0.000064 0.014289 5Cl 1dxz 0.005933 0.017361 0.033520 0.029343 -0.009137 -0.026202 5Cl 1dyz 0.023307 0.001689 -0.018743 -0.017811 -0.015367 0.005204 5Cl 1dx2y2 0.016799 0.017966 0.002862 0.000978 -0.033326 -0.022436 5Cl 1dxy 0.018785 -0.010226 -0.003055 -0.003749 -0.018897 0.030489 5Cl 2dz2 -0.003435 0.007096 -0.002524 -0.002200 -0.000103 -0.043400 5Cl 2dxz 0.015103 -0.097211 -0.107964 -0.098398 0.013198 0.086255 5Cl 2dyz -0.064874 0.031820 0.064283 0.055180 0.021302 -0.030946 5Cl 2dx2y2 -0.031908 -0.073229 -0.038122 -0.045101 0.047557 0.062085 5Cl 2dxy -0.070523 0.072950 0.079001 0.064881 0.026314 -0.102057 5Cl 1f0 0.002302 -0.004867 -0.011780 -0.010566 0.000033 0.018147 5Cl 1f+1 -0.005549 0.018179 0.005183 0.012364 0.000659 0.007827 5Cl 1f-1 0.008093 -0.008496 -0.011605 0.002569 0.001118 -0.016192 5Cl 1f+2 0.035602 0.030780 -0.002041 0.024568 -0.016547 -0.038221 5Cl 1f-2 0.033826 -0.012217 -0.026451 -0.008854 -0.009329 0.009413 5Cl 1f+3 -0.047615 -0.020589 0.003321 -0.003662 0.025943 0.012336 5Cl 1f-3 -0.010854 0.024752 0.016886 0.015300 -0.000369 -0.037691 180 181 182 183 184 185 4.01587 4.03135 4.10537 4.31452 4.31488 4.35791 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000184 -0.007689 0.025026 0.000092 -0.000036 -0.000037 0Fe 2s 0.000429 -0.017523 0.056928 0.000237 -0.000079 -0.000089 0Fe 3s 0.003296 -0.137143 0.446186 0.001681 -0.000637 -0.000673 0Fe 4s -0.006405 0.256125 -0.891837 -0.003334 0.001259 0.001169 0Fe 5s 0.013422 -0.209858 3.145525 0.009470 -0.005468 0.000208 0Fe 6s -0.001657 0.115435 -0.113889 -0.000187 0.000208 0.000046 0Fe 1pz 0.000219 -0.012790 -0.005687 0.000252 -0.000126 0.000013 0Fe 1px 0.003892 0.000282 0.000131 0.011741 0.002226 0.002128 0Fe 1py -0.006524 -0.000247 -0.000039 -0.002231 0.011630 0.000087 0Fe 2pz -0.000728 0.046743 0.012866 -0.001182 0.000582 -0.000100 0Fe 2px -0.012144 -0.001014 -0.000323 -0.051162 -0.009677 -0.013433 0Fe 2py 0.020351 0.000885 0.000068 0.009720 -0.050543 -0.000417 0Fe 3pz -0.001246 0.013176 0.080919 0.002856 -0.001227 0.000828 0Fe 3px -0.029263 -0.000424 -0.001532 0.083504 0.015463 0.077224 0Fe 3py 0.049235 0.000499 0.000456 -0.015863 0.080541 0.001111 0Fe 1dz2 0.003848 0.107326 0.197298 0.002330 -0.001174 -0.001942 0Fe 1dxz 0.059361 -0.003812 -0.007064 0.052501 0.010578 -0.048710 0Fe 1dyz -0.096165 0.002043 0.004962 -0.009840 0.054457 0.001228 0Fe 1dx2y2 0.101149 0.002358 -0.001016 -0.002575 0.005049 0.001988 0Fe 1dxy -0.059457 -0.000540 -0.000062 0.009375 0.000204 0.065074 0Fe 2dz2 -0.008143 -0.269403 -0.447421 -0.002350 0.001535 0.003771 0Fe 2dxz -0.129354 0.009534 0.015966 -0.034790 -0.007898 0.088855 0Fe 2dyz 0.208200 -0.004882 -0.010823 0.006111 -0.038663 -0.002643 0Fe 2dx2y2 -0.233476 -0.004985 0.002186 0.005834 -0.021261 -0.004193 0Fe 2dxy 0.137160 0.001194 0.000134 -0.028585 -0.003599 -0.154323 0Fe 3dz2 0.011929 0.646587 0.920058 -0.009851 0.002331 -0.003420 0Fe 3dxz 0.210822 -0.022866 -0.032961 -0.311470 -0.057071 -0.079492 0Fe 3dyz -0.333910 0.010886 0.020175 0.060736 -0.306525 0.002709 0Fe 3dx2y2 0.435120 0.007418 -0.003359 -0.009523 0.077966 0.005750 0Fe 3dxy -0.255397 -0.001985 -0.000222 0.078140 0.019565 0.259328 0Fe 4pz 0.021238 -1.091313 -2.250608 -0.007006 0.004302 -0.009112 0Fe 4px 0.431358 0.024614 0.046800 0.059208 0.013933 -0.462517 0Fe 4py -0.724794 -0.020923 -0.020241 -0.011123 0.075678 -0.002825 0Fe 4dz2 -0.003568 0.128714 0.279874 -0.002581 0.000778 0.004545 0Fe 4dxz -0.043198 -0.004908 -0.010070 -0.092807 -0.019206 0.130420 0Fe 4dyz 0.075227 0.003308 0.004377 0.017453 -0.098962 0.007180 0Fe 4dx2y2 0.045445 0.000046 -0.000539 0.003546 -0.018479 0.002128 0Fe 4dxy -0.028717 -0.000082 0.000170 -0.009250 -0.001565 0.325557 0Fe 1f0 -0.005577 -0.172412 -0.831210 0.038232 -0.011929 -0.005662 0Fe 1f+1 -0.008504 0.008243 0.040852 0.704817 0.136617 -0.114940 0Fe 1f-1 0.074982 -0.003547 -0.023470 -0.133312 0.711053 0.002124 0Fe 1f+2 0.822725 -0.004669 -0.001437 -0.028880 0.024199 0.003275 0Fe 1f-2 -0.500834 0.022647 -0.003815 0.056139 -0.013726 -0.035568 0Fe 1f+3 0.012851 -0.006308 0.000704 0.000565 0.000819 -0.000773 0Fe 1f-3 -0.014731 -0.964338 0.214485 0.001261 -0.000639 -0.000818 1N 1s -0.000013 -0.002876 -0.007629 -0.000037 0.000004 0.000012 1N 2s -0.000037 -0.009974 -0.026544 -0.000079 0.000014 0.000008 1N 3s -0.000536 0.043378 0.155649 -0.003036 -0.000024 0.001911 1N 4s 0.004667 0.030837 0.211564 0.016475 -0.000647 -0.008828 1N 5s 0.000056 -1.122789 -2.750093 -0.010440 0.005422 0.002174 1N 1pz -0.000261 0.043159 0.059370 0.003134 -0.000896 -0.000788 1N 1px -0.000821 -0.000984 -0.001529 0.116689 0.022549 -0.032394 1N 1py 0.001134 0.000491 0.000980 -0.022335 0.117956 0.000300 1N 2pz -0.000788 -0.657659 -1.060204 -0.019393 0.002694 0.009173 1N 2px 0.019552 0.014495 0.023843 -0.160811 -0.031549 0.062899 1N 2py -0.032413 -0.007744 -0.012717 0.030821 -0.163713 0.000073 1N 3pz -0.008347 -0.073559 -1.577961 -0.010285 0.005088 0.003391 1N 3px -0.122633 0.000703 0.033485 -0.215121 -0.042819 0.247924 1N 3py 0.206552 0.001777 -0.020724 0.040695 -0.224764 -0.000151 1N 1dz2 0.003172 -0.072706 -0.212223 0.012289 -0.004055 -0.000556 1N 1dxz 0.046771 0.002446 0.007713 0.323451 0.066308 -0.017002 1N 1dyz -0.080455 -0.001696 -0.002646 -0.057044 0.330917 0.027810 1N 1dx2y2 -0.007854 -0.000355 0.000617 -0.051638 0.207966 0.020037 1N 1dxy 0.007476 0.000141 0.000194 0.260979 0.034194 1.144733 1N 2dz2 0.001265 0.123177 0.119388 -0.008659 0.004991 -0.004792 1N 2dxz 0.002710 -0.004671 -0.004857 -0.390789 -0.076452 -0.016251 1N 2dyz -0.004490 0.002141 0.001598 0.071752 -0.393668 -0.018645 1N 2dx2y2 -0.016917 -0.000172 -0.000056 0.033770 -0.116647 -0.011406 1N 2dxy 0.010193 -0.000008 -0.000121 -0.154985 -0.016003 -0.699742 1N 1f0 -0.004428 0.031051 0.290237 -0.027880 0.008103 0.011465 1N 1f+1 -0.048710 -0.001356 -0.014145 -0.467283 -0.090662 0.206044 1N 1f-1 0.084602 0.001831 0.006449 0.089486 -0.474906 0.000962 1N 1f+2 0.018029 -0.000306 0.000587 0.011361 0.025918 -0.006243 1N 1f-2 -0.014476 -0.000108 -0.000271 0.003798 0.016942 0.051363 1N 1f+3 0.000363 0.000147 0.000205 0.000058 0.000992 0.000073 1N 1f-3 -0.000515 0.004469 0.006111 0.000072 -0.000224 0.000634 2O 1s -0.000083 -0.010624 -0.030341 -0.000212 0.000052 0.000088 2O 2s -0.000286 -0.036514 -0.101269 -0.000744 0.000175 0.000330 2O 3s 0.002344 0.342805 0.801445 0.008034 -0.001366 -0.003981 2O 4s -0.004213 -0.867610 -1.463646 -0.023537 0.002258 0.012497 2O 5s -0.002609 0.550736 0.006337 0.000280 0.000347 -0.002963 2O 1pz 0.001074 0.083678 0.335826 0.003756 -0.001026 -0.001025 2O 1px -0.002030 -0.001947 -0.007634 0.053771 0.010204 -0.003091 2O 1py 0.003341 0.001036 0.004043 -0.010206 0.053842 0.000324 2O 2pz -0.002212 -0.385241 -0.795444 -0.014819 0.001359 0.005603 2O 2px 0.022710 0.008669 0.017264 -0.013849 -0.001637 -0.078084 2O 2py -0.038330 -0.005061 -0.008963 0.002332 -0.010921 -0.000888 2O 3pz 0.000945 0.204698 0.225087 0.001940 -0.000695 -0.002436 2O 3px 0.033271 -0.004347 -0.004487 0.044266 0.009020 -0.078222 2O 3py -0.055842 0.001506 0.003093 -0.008344 0.047236 -0.000097 2O 1dz2 -0.000865 -0.014323 -0.069240 -0.007218 0.002208 0.001656 2O 1dxz -0.009442 0.000695 0.003184 -0.157579 -0.030202 0.040906 2O 1dyz 0.016284 -0.000222 -0.001932 0.030194 -0.158894 0.000319 2O 1dx2y2 0.000871 0.000022 -0.000027 0.001607 0.010059 -0.000237 2O 1dxy -0.001006 0.000000 0.000046 0.006277 0.004701 0.038824 2O 2dz2 0.002197 -0.079120 -0.095471 0.003827 -0.002226 -0.002810 2O 2dxz 0.040478 0.002967 0.002820 0.175776 0.035267 -0.130219 2O 2dyz -0.068300 -0.002454 -0.000834 -0.033332 0.181334 0.001800 2O 2dx2y2 0.008182 -0.000024 0.000042 -0.007244 0.014222 0.004443 2O 2dxy -0.002923 0.000056 0.000036 0.023230 -0.000509 0.085336 2O 1f0 -0.002855 -0.003646 0.035631 -0.018217 0.005455 0.003810 2O 1f+1 -0.029866 0.000409 -0.001362 -0.298547 -0.057404 0.069917 2O 1f-1 0.049682 0.000141 -0.000118 0.056918 -0.301203 -0.000289 2O 1f+2 -0.018241 0.000000 0.000006 0.009271 0.011028 -0.002189 2O 1f-2 0.008719 -0.000021 -0.000061 -0.003297 0.010785 0.024928 2O 1f+3 -0.000335 0.000030 0.000046 0.000295 0.000417 0.000067 2O 1f-3 0.000585 0.000924 0.001048 -0.000051 -0.000221 0.000431 3Cl 1s -0.003383 -0.003047 0.001822 0.000104 -0.000495 -0.000018 3Cl 2s -0.006050 -0.006536 0.005094 0.000157 -0.000736 -0.000033 3Cl 3s 0.030222 0.026992 -0.015931 -0.000958 0.004561 0.000169 3Cl 4s -0.279206 -0.217738 0.089204 0.010286 -0.049291 -0.001793 3Cl 5s 0.630993 0.445196 -0.084928 -0.023251 0.109402 0.005016 3Cl 1pz -0.010572 -0.010972 0.009024 -0.000120 0.001182 -0.000055 3Cl 1px 0.001402 0.000182 -0.000156 0.000454 0.000025 0.001613 3Cl 1py -0.035666 -0.029716 0.015946 0.001765 -0.008846 -0.000185 3Cl 2pz -0.006880 -0.004034 0.000382 -0.000069 0.000529 -0.000008 3Cl 2px 0.000335 0.000069 -0.000011 -0.000053 -0.000040 0.001275 3Cl 2py -0.020086 -0.011196 -0.001325 0.000790 -0.003895 -0.000115 3Cl 3pz 0.070652 0.057430 -0.032735 0.000582 -0.005953 0.000236 3Cl 3px -0.006457 -0.000963 0.000592 -0.001387 0.000099 -0.013790 3Cl 3py 0.223076 0.156907 -0.045792 -0.010718 0.053353 0.001313 3Cl 4pz -0.111490 -0.076738 0.031987 0.000459 0.001638 0.000030 3Cl 4px 0.007806 0.001282 -0.000639 -0.000006 -0.000536 0.043401 3Cl 4py -0.347424 -0.214243 0.010868 0.016830 -0.083050 -0.002435 3Cl 5pz -0.112801 -0.035992 0.061327 -0.004576 0.031153 -0.004454 3Cl 5px -0.008205 0.000283 -0.001272 0.014641 0.003073 -0.167053 3Cl 5py -0.199728 -0.183274 0.063535 0.009130 -0.046186 -0.000588 3Cl 1dz2 0.028059 0.040451 0.004009 -0.003643 0.017583 -0.000901 3Cl 1dxz 0.005299 -0.000326 -0.001104 -0.013979 -0.002738 -0.020900 3Cl 1dyz -0.039980 -0.048821 0.043746 -0.000422 0.004989 -0.000780 3Cl 1dx2y2 0.067473 0.057360 -0.050774 -0.003462 0.019622 0.000538 3Cl 1dxy 0.003267 0.000817 -0.000738 0.010174 0.001925 -0.032788 3Cl 2dz2 -0.086395 -0.099092 -0.023879 0.011309 -0.056552 0.001590 3Cl 2dxz -0.010737 0.000623 0.002212 0.026847 0.005446 0.043609 3Cl 2dyz 0.144694 0.119060 -0.071967 0.000486 -0.009874 0.002222 3Cl 2dx2y2 -0.215070 -0.149756 0.072138 0.012566 -0.067612 -0.001712 3Cl 2dxy -0.004438 -0.001963 0.001291 -0.020650 -0.003835 0.075675 3Cl 1f0 0.029308 0.049234 0.001824 -0.001850 0.006822 -0.000187 3Cl 1f+1 0.004897 -0.000643 -0.000198 -0.010283 -0.001974 -0.003871 3Cl 1f-1 0.032442 0.014241 -0.002312 -0.006651 0.033393 -0.000544 3Cl 1f+2 0.042203 0.055522 -0.003531 -0.001378 0.006556 0.000546 3Cl 1f-2 0.017314 0.000071 -0.001015 -0.014982 -0.003137 -0.019358 3Cl 1f+3 0.008917 0.001378 0.000155 0.011890 0.002285 -0.014043 3Cl 1f-3 -0.067745 -0.026191 0.043268 0.005033 -0.028411 -0.000764 4Cl 1s -0.000025 -0.002996 0.001794 0.000419 0.000326 0.001282 4Cl 2s -0.000025 -0.006446 0.005061 0.000619 0.000473 0.002213 4Cl 3s 0.000230 0.026535 -0.015682 -0.003863 -0.003004 -0.011937 4Cl 4s -0.002761 -0.213408 0.086623 0.041963 0.032718 0.130092 4Cl 5s 0.006968 0.435522 -0.078439 -0.096380 -0.073204 -0.382946 4Cl 1pz -0.000038 -0.010784 0.008928 -0.000608 -0.000818 0.008595 4Cl 1px 0.001467 0.025455 -0.013634 -0.006028 -0.005213 -0.009907 4Cl 1py -0.001922 0.014311 -0.007619 -0.003832 -0.002664 -0.006436 4Cl 2pz -0.000097 -0.003900 0.000295 -0.000270 -0.000331 0.003528 4Cl 2px 0.000450 0.009491 0.001335 -0.002863 -0.002226 -0.006759 4Cl 2py -0.000234 0.005321 0.000781 -0.001619 -0.001374 -0.004533 4Cl 3pz 0.000625 0.056125 -0.031965 0.002751 0.003979 -0.050936 4Cl 3px -0.007299 -0.133870 0.038091 0.037491 0.031067 0.073640 4Cl 3py 0.007701 -0.075211 0.021085 0.022728 0.017160 0.049105 4Cl 4pz -0.001291 -0.074677 0.030723 0.001619 -0.000994 0.081199 4Cl 4px 0.009645 0.182146 -0.006484 -0.060115 -0.047469 -0.136988 4Cl 4py -0.007878 0.102367 -0.002947 -0.034586 -0.028740 -0.101668 4Cl 5pz -0.001775 -0.034567 0.059575 -0.020207 -0.021071 0.102104 4Cl 5px -0.007961 0.156191 -0.054195 -0.027238 -0.034471 -0.094239 4Cl 5py 0.017433 0.089470 -0.029596 -0.027482 -0.001556 0.042636 4Cl 1dz2 0.000493 0.040060 0.004157 -0.013190 -0.011389 0.018427 4Cl 1dxz 0.004875 0.041713 -0.038052 -0.001937 0.008283 -0.021100 4Cl 1dyz -0.008327 0.024176 -0.020506 0.009408 -0.007187 0.000505 4Cl 1dx2y2 -0.004684 -0.029291 0.026127 0.001621 0.014154 0.018786 4Cl 1dxy 0.002345 -0.048126 0.042968 0.016451 0.006862 -0.000418 4Cl 2dz2 -0.001409 -0.097838 -0.024418 0.043212 0.037071 -0.024170 4Cl 2dxz -0.010627 -0.101058 0.061901 0.004814 -0.015962 0.079518 4Cl 2dyz 0.015474 -0.058360 0.032867 -0.017279 0.013800 0.018934 4Cl 2dx2y2 0.004813 0.075931 -0.036744 -0.014793 -0.038345 -0.064318 4Cl 2dxy -0.000440 0.125096 -0.059930 -0.053175 -0.029857 -0.033742 4Cl 1f0 0.000642 0.048790 0.002158 -0.005766 -0.004253 -0.002149 4Cl 1f+1 0.003554 -0.012380 0.001893 0.018807 0.022846 -0.010606 4Cl 1f-1 -0.009035 -0.006406 0.001378 0.018612 0.003980 -0.003598 4Cl 1f+2 -0.027981 -0.028027 0.002590 0.011094 -0.007529 0.014860 4Cl 1f-2 0.016590 -0.047014 0.002084 -0.000119 0.009476 0.005498 4Cl 1f+3 -0.015853 -0.001873 0.000406 -0.007728 0.009834 0.007266 4Cl 1f-3 -0.000037 -0.024994 0.042824 0.021973 0.018870 0.013773 5Cl 1s 0.003524 -0.002981 0.001791 -0.000519 0.000163 -0.001264 5Cl 2s 0.006342 -0.006420 0.005053 -0.000760 0.000234 -0.002190 5Cl 3s -0.031474 0.026403 -0.015656 0.004789 -0.001505 0.011773 5Cl 4s 0.289633 -0.212170 0.086445 -0.052275 0.016456 -0.128207 5Cl 5s -0.652390 0.432888 -0.077900 0.120585 -0.036791 0.377237 5Cl 1pz 0.012466 -0.011800 0.009473 0.000500 -0.000324 -0.008915 5Cl 1px 0.031096 -0.024780 0.013205 -0.007627 0.002768 -0.009329 5Cl 1py -0.019377 0.014323 -0.007656 0.004612 -0.001158 0.006386 5Cl 2pz 0.007853 -0.004261 0.000214 0.000185 -0.000126 -0.003759 5Cl 2px 0.017546 -0.009219 -0.001337 -0.003581 0.001107 -0.006461 5Cl 2py -0.010399 0.005317 0.000786 0.002063 -0.000744 0.004507 5Cl 3pz -0.082025 0.061387 -0.033359 -0.001678 0.001458 0.053392 5Cl 3px -0.194631 0.130204 -0.036620 0.047176 -0.016064 0.069869 5Cl 3py 0.118597 -0.075224 0.021185 -0.027979 0.008264 -0.048792 5Cl 4pz 0.128688 -0.081772 0.030681 -0.004904 0.000365 -0.085836 5Cl 4px 0.303224 -0.177060 0.005163 -0.074988 0.023600 -0.130310 5Cl 4py -0.182265 0.102325 -0.002912 0.043643 -0.015348 0.101391 5Cl 5pz 0.123664 -0.040682 0.061612 0.023879 -0.010075 -0.105073 5Cl 5px 0.180368 -0.153584 0.051362 -0.038697 0.023826 -0.090811 5Cl 5py -0.094409 0.089425 -0.029858 0.027907 0.009425 -0.045665 5Cl 1dz2 -0.026199 0.036715 0.006985 0.016395 -0.006132 -0.019891 5Cl 1dxz 0.037818 -0.045459 0.038597 -0.000277 -0.007180 -0.020728 5Cl 1dyz -0.027522 0.026238 -0.022411 -0.005196 -0.010088 -0.001129 5Cl 1dx2y2 0.032001 -0.026991 0.024125 -0.006298 0.013209 -0.018293 5Cl 1dxy -0.060901 0.046929 -0.042220 0.018262 0.000010 -0.000712 5Cl 2dz2 0.079171 -0.089652 -0.028816 -0.053756 0.019490 0.030192 5Cl 2dxz -0.137376 0.110197 -0.061146 0.004214 0.012984 0.080147 5Cl 2dyz 0.090396 -0.063647 0.035482 0.007824 0.019613 -0.018957 5Cl 2dx2y2 -0.106044 0.070097 -0.033614 0.026981 -0.031777 0.061312 5Cl 2dxy 0.189449 -0.122063 0.058810 -0.061884 0.008020 -0.031695 5Cl 1f0 -0.033321 0.049554 0.001923 0.009634 -0.003385 0.000903 5Cl 1f+1 -0.026159 0.005237 -0.002030 0.024318 -0.014712 -0.011955 5Cl 1f-1 0.008749 -0.003120 0.001268 -0.018466 -0.003671 0.003847 5Cl 1f+2 0.010747 -0.028146 0.002684 -0.008971 -0.009287 -0.014834 5Cl 1f-2 -0.050817 0.048587 -0.004417 0.006335 -0.009100 0.005581 5Cl 1f+3 0.007478 0.000133 0.000238 -0.004454 -0.012543 0.006488 5Cl 1f-3 0.068068 -0.022147 0.042723 -0.027083 0.009384 -0.013244 186 187 188 189 190 191 4.36589 4.59427 4.68214 4.68251 4.70084 4.96975 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000060 0.024423 0.003728 0.001830 0.064015 0.000067 0Fe 2s -0.000123 0.048850 0.007848 0.003852 0.134786 0.000152 0Fe 3s -0.001050 0.424247 0.065668 0.032229 1.127525 0.001192 0Fe 4s 0.001480 -0.745615 -0.096597 -0.047804 -1.669625 -0.002425 0Fe 5s 0.003162 2.584640 -0.169520 -0.073540 -2.560065 0.007572 0Fe 6s 0.000237 0.063108 0.004219 0.002325 0.070794 -0.000422 0Fe 1pz -0.000072 0.024242 0.005216 0.002523 0.088285 -0.000003 0Fe 1px -0.000049 -0.000442 0.001904 0.000307 -0.001919 -0.000006 0Fe 1py -0.002561 0.000258 0.000428 -0.002001 0.001052 -0.000006 0Fe 2pz 0.000339 -0.113381 -0.026949 -0.012993 -0.456346 0.000034 0Fe 2px 0.000153 0.002079 -0.006438 -0.000963 0.009728 0.000022 0Fe 2py 0.015302 -0.001198 -0.001579 0.006941 -0.005375 0.000029 0Fe 3pz -0.000669 0.337906 0.086960 0.042032 1.463213 -0.000336 0Fe 3px 0.000350 -0.006278 0.039659 0.006573 -0.032737 -0.000052 0Fe 3py -0.080026 0.003583 0.008560 -0.041471 0.017567 -0.000115 0Fe 1dz2 -0.001265 0.202290 0.013882 0.007889 0.204962 0.000004 0Fe 1dxz -0.002546 -0.006887 0.080927 0.013910 -0.012711 -0.000113 0Fe 1dyz 0.045055 0.004235 0.016404 -0.081968 0.005428 -0.000097 0Fe 1dx2y2 -0.065552 0.000000 0.005444 -0.038297 0.000705 -0.000074 0Fe 1dxy 0.000008 0.000148 0.039380 0.009146 -0.002660 -0.000020 0Fe 2dz2 0.002675 -0.441937 -0.042476 -0.022666 -0.665586 0.000140 0Fe 2dxz 0.005058 0.015217 -0.148698 -0.024888 0.033904 0.000210 0Fe 2dyz -0.083523 -0.009235 -0.031209 0.151451 -0.015786 0.000176 0Fe 2dx2y2 0.155507 0.000026 -0.014306 0.093627 -0.001737 0.000199 0Fe 2dxy -0.000491 -0.000388 -0.095439 -0.021165 0.006496 0.000049 0Fe 3dz2 -0.001663 0.592425 -0.010633 0.000314 -0.324511 -0.000375 0Fe 3dxz -0.006000 -0.020666 0.369510 0.064732 -0.013372 -0.000416 0Fe 3dyz 0.084325 0.012706 0.072477 -0.372236 -0.000179 -0.000342 0Fe 3dx2y2 -0.261728 -0.000151 0.021124 -0.156414 0.002759 -0.000375 0Fe 3dxy 0.001931 0.000764 0.161089 0.038294 -0.010419 -0.000078 0Fe 4pz -0.007358 -2.165541 0.090854 0.034035 1.499953 0.000412 0Fe 4px -0.004006 0.042123 -0.626894 -0.114968 0.009187 0.000553 0Fe 4py 0.457746 -0.024480 -0.114212 0.629030 0.006931 0.000934 0Fe 4dz2 0.002639 0.314096 -0.011204 -0.003649 -0.202476 -0.001852 0Fe 4dxz -0.005241 -0.010847 0.083750 0.011570 0.002723 0.000067 0Fe 4dyz -0.134818 0.006466 0.019225 -0.087177 -0.003163 -0.000094 0Fe 4dx2y2 -0.322362 -0.000061 0.028789 -0.164724 0.002418 -0.000239 0Fe 4dxy 0.007674 0.000713 0.164532 0.032629 -0.010604 -0.000171 0Fe 1f0 -0.003058 0.102565 0.011527 0.003442 0.314856 -0.000186 0Fe 1f+1 -0.003205 -0.005273 -0.144291 -0.027017 -0.006216 0.000071 0Fe 1f-1 0.090915 0.002867 -0.025947 0.143910 0.006542 0.000047 0Fe 1f+2 0.030943 -0.000108 0.006784 -0.008647 0.000191 -0.000017 0Fe 1f-2 -0.003606 0.000200 0.005412 -0.003968 -0.000787 -0.000017 0Fe 1f+3 0.000907 -0.000007 0.000066 -0.000184 0.000112 0.001033 0Fe 1f-3 -0.000263 -0.007616 0.000920 0.000717 0.012557 -0.000342 1N 1s -0.000028 0.014047 0.000502 0.000274 0.009160 -0.000015 1N 2s -0.000107 0.056724 0.003318 0.001697 0.059321 -0.000040 1N 3s 0.004280 -1.718057 -0.190063 -0.093800 -3.317289 0.001158 1N 4s -0.015738 7.074541 0.716986 0.355053 12.566401 -0.003743 1N 5s -0.001887 -2.270889 0.138365 0.060707 2.105802 0.001923 1N 1pz -0.000208 0.124253 -0.003614 -0.000700 -0.081511 0.000010 1N 1px -0.001644 -0.002699 0.094889 0.017431 -0.004519 -0.000094 1N 1py 0.028249 0.001689 0.017554 -0.094832 0.000738 -0.000094 1N 2pz 0.011760 -4.845119 -0.535627 -0.268190 -9.151924 0.002653 1N 2px 0.004110 0.106987 -0.570981 -0.101262 0.242406 0.000550 1N 2py -0.057856 -0.058189 -0.114552 0.580455 -0.118548 0.000640 1N 3pz 0.000301 -2.314104 0.151698 0.068283 2.168876 -0.002967 1N 3px 0.002942 0.050745 0.320246 0.057603 -0.066725 -0.000189 1N 3py -0.239247 -0.026809 0.061561 -0.324621 0.030685 -0.000411 1N 1dz2 0.000261 0.748895 -0.069485 -0.042593 -0.544096 0.000147 1N 1dxz -0.023911 -0.032013 -0.993414 -0.184818 0.083853 0.000812 1N 1dyz -0.022720 0.014389 -0.183156 0.994642 -0.028276 0.000836 1N 1dx2y2 -1.153084 0.000181 0.041870 -0.124424 -0.000298 -0.000525 1N 1dxy 0.017137 0.000493 0.106750 -0.002494 -0.005833 -0.000130 1N 2dz2 -0.008230 1.792452 0.430563 0.224846 6.492539 -0.001765 1N 2dxz 0.012166 -0.065238 1.487770 0.271119 -0.345485 -0.001481 1N 2dyz 0.048188 0.038355 0.285251 -1.500289 0.158732 -0.001569 1N 2dx2y2 0.704112 0.000576 -0.052786 0.112497 0.002755 0.000382 1N 2dxy -0.011378 -0.001485 -0.087802 0.017783 0.001674 0.000124 1N 1f0 0.007326 -0.140628 -0.104118 -0.061840 -1.140667 0.000668 1N 1f+1 0.005791 0.005950 -0.756749 -0.137011 0.112831 0.001079 1N 1f-1 -0.191527 -0.005100 -0.144804 0.761399 -0.046515 0.001012 1N 1f+2 -0.045914 0.000041 0.026334 0.008417 -0.002611 0.004941 1N 1f-2 0.007464 0.000050 -0.026922 -0.032995 0.003737 -0.001187 1N 1f+3 -0.002900 -0.000284 0.001241 0.000193 0.000668 -0.120193 1N 1f-3 0.001385 -0.000262 -0.001026 0.000659 0.000588 0.106395 2O 1s 0.000060 -0.025380 -0.002635 -0.001286 -0.045029 0.000013 2O 2s 0.000248 -0.123963 -0.010405 -0.005133 -0.179445 0.000046 2O 3s -0.004257 1.898882 0.190526 0.093873 3.304614 -0.001019 2O 4s 0.017168 -6.020118 -0.810387 -0.396421-14.012407 0.004662 2O 5s -0.000711 -2.362364 0.034583 0.010269 0.326698 -0.003199 2O 1pz -0.000690 0.578846 0.026349 0.012709 0.516665 0.000038 2O 1px 0.000276 -0.013398 -0.130209 -0.024135 -0.003800 0.000303 2O 1py 0.001017 0.006724 -0.023767 0.129942 0.003984 0.000290 2O 2pz 0.009861 -4.596485 -0.495730 -0.238637 -8.972038 0.002343 2O 2px -0.004870 0.105678 0.952185 0.178650 0.142256 -0.001389 2O 2py 0.079457 -0.053392 0.168942 -0.945175 -0.090363 -0.001261 2O 3pz -0.000728 -0.682626 -0.009560 -0.006455 -0.216146 -0.000709 2O 3px -0.001085 0.015959 -0.026413 -0.004572 0.005878 0.000188 2O 3py 0.076325 -0.008224 -0.004970 0.026927 -0.002898 0.000190 2O 1dz2 0.000731 0.199676 -0.004529 -0.002263 -0.033483 -0.000169 2O 1dxz 0.000548 -0.007629 -0.050765 -0.009486 0.005463 -0.000225 2O 1dyz -0.036105 0.003976 -0.009355 0.050821 -0.001746 -0.000214 2O 1dx2y2 -0.038687 0.000066 0.002333 -0.007782 -0.000016 0.000289 2O 1dxy 0.001391 -0.000035 0.006852 0.000129 -0.000387 0.000073 2O 2dz2 0.000732 -1.720619 -0.133055 -0.058283 -2.800161 0.000845 2O 2dxz -0.007501 0.068958 0.763015 0.141952 0.060389 -0.000814 2O 2dyz 0.122366 -0.034432 0.137993 -0.759867 -0.044470 -0.000737 2O 2dx2y2 -0.089032 -0.000610 -0.017693 -0.000964 0.000100 -0.000123 2O 2dxy -0.001580 0.000845 0.012533 0.020016 0.000011 -0.000039 2O 1f0 0.002116 0.392457 -0.019276 -0.007303 -0.366520 0.000136 2O 1f+1 0.001076 -0.021005 0.069303 0.012563 0.017278 -0.000634 2O 1f-1 -0.059731 0.011348 0.012528 -0.068862 -0.009757 -0.000178 2O 1f+2 -0.020808 0.000218 -0.000753 -0.011486 0.000010 -0.029743 2O 1f-2 0.002579 -0.000298 0.013280 0.004668 -0.000574 0.007263 2O 1f+3 -0.001078 -0.000280 0.001668 -0.000105 0.000521 0.744735 2O 1f-3 0.000461 -0.000154 0.000034 0.001828 0.000317 -0.658690 3Cl 1s 0.001477 0.000039 -0.000264 0.001556 0.000318 0.000023 3Cl 2s 0.002554 0.000002 -0.000833 0.004758 0.000597 0.000126 3Cl 3s -0.013763 -0.000210 0.002532 -0.014875 -0.002856 -0.000236 3Cl 4s 0.150170 -0.011282 -0.023244 0.132601 0.012913 0.001950 3Cl 5s -0.441514 0.056277 0.063751 -0.347146 0.013531 -0.003732 3Cl 1pz 0.009746 0.006795 -0.002724 0.014121 -0.001214 -0.000080 3Cl 1px -0.000151 -0.000141 -0.000269 -0.000335 0.000065 -0.000131 3Cl 1py 0.013771 -0.000182 -0.001658 0.010892 0.004858 0.000073 3Cl 2pz 0.003972 0.000317 -0.000334 0.001466 -0.000927 -0.000001 3Cl 2px -0.000045 -0.000009 -0.000196 -0.000066 0.000036 0.000016 3Cl 2py 0.009341 -0.001400 -0.000231 0.001814 0.001137 -0.000009 3Cl 3pz -0.057737 -0.029547 0.013091 -0.066024 0.011369 0.000382 3Cl 3px 0.000795 0.000631 0.001716 0.001649 -0.000462 0.000530 3Cl 3py -0.102511 0.010128 0.008441 -0.055809 -0.023748 -0.000285 3Cl 4pz 0.092189 0.049277 -0.019548 0.092860 -0.035111 -0.000856 3Cl 4px -0.000958 -0.001057 0.003028 -0.001309 0.000709 -0.000965 3Cl 4py 0.196279 -0.032770 -0.016360 0.101448 0.026385 0.000346 3Cl 5pz 0.117841 -0.009182 -0.021945 0.118113 0.010527 0.001986 3Cl 5px -0.004157 -0.000104 -0.042739 -0.009989 0.002349 0.000831 3Cl 5py 0.070321 -0.024135 -0.013708 0.066414 -0.027537 0.001549 3Cl 1dz2 0.020836 0.012101 -0.004152 0.024871 0.003411 0.000011 3Cl 1dxz -0.001115 -0.000398 0.007066 0.000552 -0.000727 0.000072 3Cl 1dyz 0.020742 0.012672 -0.008631 0.045576 0.001912 0.000524 3Cl 1dx2y2 -0.011213 -0.000514 -0.000848 0.000523 -0.007640 -0.000188 3Cl 1dxy -0.000758 -0.000303 -0.009806 -0.002742 0.000623 0.000089 3Cl 2dz2 -0.026659 -0.039399 0.011529 -0.062147 0.003213 0.000103 3Cl 2dxz 0.002648 0.001002 -0.011505 0.000006 0.001059 -0.000101 3Cl 2dyz -0.089941 -0.023613 0.024619 -0.128164 0.003004 -0.001145 3Cl 2dx2y2 0.072822 -0.016278 0.000244 0.010260 0.021615 0.000536 3Cl 2dxy 0.002388 0.000672 0.026881 0.007561 -0.001902 -0.000143 3Cl 1f0 -0.002570 0.000262 0.002525 -0.011380 -0.000436 -0.000132 3Cl 1f+1 -0.000342 0.000130 0.008109 0.001328 -0.001001 -0.000010 3Cl 1f-1 0.011772 0.007121 -0.009794 0.051114 -0.006492 0.000011 3Cl 1f+2 -0.014330 0.003327 0.004270 -0.026806 -0.013918 -0.000139 3Cl 1f-2 -0.000924 -0.000429 0.005969 -0.000191 -0.000583 -0.000018 3Cl 1f+3 -0.000403 0.000073 -0.018710 -0.004234 0.001019 0.000010 3Cl 1f-3 0.016938 0.007042 0.003465 -0.010420 0.018108 0.000022 4Cl 1s -0.000727 0.000046 0.001495 -0.000516 0.000267 0.000018 4Cl 2s -0.001265 0.000030 0.004577 -0.001594 0.000441 0.000109 4Cl 3s 0.006772 -0.000270 -0.014287 0.004938 -0.002374 -0.000187 4Cl 4s -0.073731 -0.010835 0.126756 -0.044484 0.008629 0.001477 4Cl 5s 0.216267 0.055536 -0.329937 0.118233 0.024614 -0.002484 4Cl 1pz -0.004762 0.006877 0.013456 -0.004883 -0.001712 -0.000121 4Cl 1px 0.006645 0.000093 -0.009305 0.002927 -0.003885 0.000039 4Cl 1py 0.002034 0.000204 -0.004914 0.001932 -0.002305 -0.000131 4Cl 2pz -0.001910 0.000309 0.001323 -0.000521 -0.000964 0.000001 4Cl 2px 0.004535 0.001214 -0.001547 0.000401 -0.000926 0.000002 4Cl 2py 0.001277 0.000709 -0.000774 0.000442 -0.000572 0.000019 4Cl 3pz 0.028038 -0.029840 -0.062496 0.022966 0.013644 0.000558 4Cl 3px -0.049972 -0.008518 0.047490 -0.014860 0.018876 -0.000201 4Cl 3py -0.013977 -0.005568 0.025081 -0.010212 0.011366 0.000506 4Cl 4pz -0.044324 0.049610 0.087078 -0.032879 -0.038322 -0.001119 4Cl 4px 0.102810 0.027995 -0.084498 0.030508 -0.019773 0.000531 4Cl 4py 0.014112 0.017220 -0.047628 0.013813 -0.012306 -0.000837 4Cl 5pz -0.060693 -0.008834 0.112860 -0.040843 0.006883 0.001647 4Cl 5px -0.041999 0.020809 -0.062506 -0.000038 0.026407 -0.001546 4Cl 5py 0.142447 0.011866 -0.016351 0.047306 0.013421 0.000148 4Cl 1dz2 -0.010892 0.012291 0.024023 -0.008158 0.002541 -0.000055 4Cl 1dxz 0.000263 -0.011364 -0.037028 0.017061 -0.000677 -0.000386 4Cl 1dyz 0.021156 -0.006010 -0.023041 0.001804 0.000277 -0.000122 4Cl 1dx2y2 0.021257 0.000444 0.003563 0.008407 0.003522 0.000185 4Cl 1dxy -0.019248 0.000300 -0.002429 -0.004169 0.006839 0.000089 4Cl 2dz2 0.014419 -0.039822 -0.059508 0.021000 0.005402 0.000246 4Cl 2dxz -0.020583 0.021354 0.105020 -0.044127 -0.005763 0.000725 4Cl 2dyz -0.055318 0.011010 0.062065 -0.012181 -0.004225 0.000271 4Cl 2dx2y2 -0.037262 0.007818 -0.015320 -0.020952 -0.009626 -0.000389 4Cl 2dxy 0.064066 0.014342 -0.002856 0.014952 -0.019126 -0.000273 4Cl 1f0 0.001065 0.000303 -0.010681 0.004211 -0.000137 -0.000096 4Cl 1f+1 0.003673 -0.006304 -0.041036 0.019034 0.006681 0.000106 4Cl 1f-1 0.006187 -0.003712 -0.026404 0.001847 0.004778 0.000051 4Cl 1f+2 0.010770 -0.001240 0.012581 -0.009525 0.006992 0.000029 4Cl 1f-2 -0.014931 -0.003040 0.022724 -0.004589 0.011066 0.000048 4Cl 1f+3 0.011555 -0.000063 0.006978 0.017958 -0.000477 0.000021 4Cl 1f-3 -0.008876 0.007039 -0.009525 0.004295 0.018455 0.000031 5Cl 1s -0.000750 0.000031 -0.001167 -0.001008 0.000439 0.000020 5Cl 2s -0.001304 -0.000010 -0.003616 -0.003116 0.000976 0.000118 5Cl 3s 0.006991 -0.000129 0.011179 0.009645 -0.004019 -0.000210 5Cl 4s -0.076256 -0.012177 -0.100465 -0.086377 0.023265 0.001682 5Cl 5s 0.224009 0.059124 0.266457 0.228016 -0.014067 -0.003041 5Cl 1pz -0.005215 0.006749 -0.011297 -0.009644 0.000107 -0.000097 5Cl 1px -0.006584 -0.000491 -0.006623 -0.005525 0.004925 0.000111 5Cl 1py 0.002168 0.000278 0.003582 0.003503 -0.002853 0.000091 5Cl 2pz -0.002180 0.000234 -0.001206 -0.001008 -0.000766 -0.000002 5Cl 2px -0.004581 -0.001252 -0.001118 -0.000844 0.001115 -0.000019 5Cl 2py 0.001387 0.000727 0.000484 0.000669 -0.000645 -0.000006 5Cl 3pz 0.031217 -0.028857 0.053191 0.045257 0.005124 0.000463 5Cl 3px 0.050001 0.010349 0.034103 0.028244 -0.024370 -0.000409 5Cl 3py -0.015092 -0.005982 -0.018178 -0.018181 0.014114 -0.000394 5Cl 4pz -0.050396 0.047485 -0.076934 -0.064959 -0.026437 -0.000991 5Cl 4px -0.103370 -0.031098 -0.061645 -0.055006 0.030329 0.000584 5Cl 4py 0.016569 0.018040 0.037586 0.029502 -0.017690 0.000795 5Cl 5pz -0.061459 -0.010887 -0.091853 -0.079075 0.018876 0.001862 5Cl 5px 0.043149 -0.021164 -0.056992 -0.019133 -0.019284 0.000742 5Cl 5py 0.140970 0.012100 0.000576 0.050541 0.012260 -0.001318 5Cl 1dz2 -0.011411 0.012933 -0.021221 -0.018278 0.005703 0.000017 5Cl 1dxz 0.001117 0.010095 -0.026879 -0.027533 0.004678 0.000367 5Cl 1dyz 0.021917 -0.005833 0.020775 0.010147 -0.002856 -0.000305 5Cl 1dx2y2 0.020912 -0.000074 -0.004677 0.007922 0.003823 0.000007 5Cl 1dxy 0.018050 0.000000 -0.005363 0.002384 -0.006225 -0.000165 5Cl 2dz2 0.016780 -0.040895 0.054706 0.046803 -0.002232 0.000071 5Cl 2dxz 0.019369 -0.016999 0.079291 0.074737 -0.006756 -0.000784 5Cl 2dyz -0.058466 0.009826 -0.054020 -0.034483 0.004119 0.000578 5Cl 2dx2y2 -0.037079 0.008805 0.016923 -0.017850 -0.011337 -0.000101 5Cl 2dxy -0.061816 -0.015111 0.007153 -0.012851 0.018626 0.000380 5Cl 1f0 0.000652 0.001024 0.004971 0.004264 -0.001577 -0.000113 5Cl 1f+1 -0.003309 0.005844 -0.033098 -0.033989 -0.001052 -0.000012 5Cl 1f-1 0.007348 -0.003337 0.025670 0.012171 0.000412 0.000004 5Cl 1f+2 0.011404 -0.001732 -0.005650 -0.010110 0.008335 0.000061 5Cl 1f-2 0.014889 0.003099 0.015864 0.010997 -0.014763 -0.000075 5Cl 1f+3 -0.010851 0.000125 0.012686 -0.014805 -0.000257 -0.000032 5Cl 1f-3 -0.008193 0.007225 0.010217 0.008608 0.016335 -0.000002 192 193 194 195 196 197 4.96989 5.33875 5.41033 5.41136 6.07032 6.07157 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000116 -0.019767 -0.000003 0.000005 0.000002 0.000001 0Fe 2s -0.000261 -0.015638 -0.000007 0.000002 0.000004 0.000002 0Fe 3s -0.002066 -0.307755 -0.000056 0.000082 0.000030 0.000017 0Fe 4s 0.003774 0.275840 0.000112 -0.000065 -0.000045 -0.000035 0Fe 5s -0.005542 0.649706 -0.000586 0.000178 -0.000090 0.000211 0Fe 6s 0.000482 -0.059602 0.000057 -0.000024 0.000004 -0.000001 0Fe 1pz -0.000055 -0.060428 0.000005 0.000003 0.000005 0.000004 0Fe 1px -0.000002 0.001261 0.000021 -0.000720 0.000015 0.000184 0Fe 1py 0.000005 -0.000708 -0.000723 0.000029 -0.000184 0.000004 0Fe 2pz 0.000271 0.275341 -0.000012 -0.000032 -0.000028 -0.000025 0Fe 2px 0.000006 -0.005759 -0.000094 0.002358 -0.000064 -0.001261 0Fe 2py -0.000019 0.003225 0.002379 -0.000121 0.001266 -0.000016 0Fe 3pz -0.000641 -0.458530 -0.000088 0.000209 0.000136 0.000170 0Fe 3px -0.000025 0.009626 0.000203 0.004698 0.000084 0.008000 0Fe 3py 0.000049 -0.005397 0.004553 0.000189 -0.008046 -0.000019 0Fe 1dz2 -0.000096 -0.246246 0.000052 -0.000026 -0.000037 -0.000073 0Fe 1dxz -0.000092 0.008819 0.000355 -0.002797 -0.000102 -0.001953 0Fe 1dyz 0.000115 -0.004857 -0.002446 0.000400 0.001738 0.000227 0Fe 1dx2y2 0.000018 -0.000099 0.011145 0.000088 -0.010986 0.000007 0Fe 1dxy -0.000032 0.000072 0.000039 0.011199 -0.000055 0.010914 0Fe 2dz2 0.000215 0.470641 -0.000186 0.000210 0.000107 0.000215 0Fe 2dxz 0.000172 -0.016939 -0.000988 0.009441 0.000319 0.005812 0Fe 2dyz -0.000219 0.009270 0.008331 -0.001106 -0.005244 -0.000572 0Fe 2dx2y2 -0.000042 0.000198 -0.038377 -0.000292 0.028098 -0.000038 0Fe 2dxy 0.000082 -0.000115 -0.000127 -0.038513 0.000154 -0.027897 0Fe 3dz2 0.000888 0.034188 0.000526 -0.000952 -0.000285 -0.000443 0Fe 3dxz -0.000379 -0.001614 0.001809 -0.026437 -0.000739 -0.012425 0Fe 3dyz 0.000460 0.001016 -0.023895 0.002149 0.011365 0.000882 0Fe 3dx2y2 0.000067 -0.000111 0.093756 0.000770 -0.048903 0.000124 0Fe 3dxy -0.000153 -0.000140 0.000374 0.093904 -0.000301 0.048523 0Fe 4pz -0.002552 -0.358480 0.001349 -0.001911 -0.000555 -0.001198 0Fe 4px 0.000531 0.008139 -0.000482 -0.082366 0.000035 -0.049846 0Fe 4py -0.000590 -0.004022 -0.081376 -0.000069 0.050143 0.000408 0Fe 4dz2 0.002415 0.094153 -0.000103 0.000069 -0.000061 -0.000077 0Fe 4dxz -0.000057 -0.003619 -0.001030 0.000447 -0.000345 -0.002489 0Fe 4dyz 0.000049 0.001668 -0.001087 -0.000940 0.001966 0.000644 0Fe 4dx2y2 0.000145 -0.000142 -0.050289 0.000001 -0.016597 0.000023 0Fe 4dxy -0.000021 -0.000208 0.000114 -0.049735 -0.000047 0.016124 0Fe 1f0 0.000027 -0.427665 -0.000093 0.000308 0.000017 0.000003 0Fe 1f+1 0.000044 0.021898 -0.000279 0.003304 0.000063 0.000119 0Fe 1f-1 -0.000061 -0.012385 0.002731 -0.000332 -0.000137 0.000117 0Fe 1f+2 0.000003 -0.000262 -0.017155 -0.000129 -0.001285 -0.000006 0Fe 1f-2 -0.000017 0.000363 -0.000066 -0.017050 0.000010 0.001289 0Fe 1f+3 0.000906 -0.000040 -0.000445 -0.000268 -0.000027 0.000009 0Fe 1f-3 0.000369 0.002759 0.000215 -0.000433 0.000027 0.000033 1N 1s 0.000025 -0.002348 -0.000003 0.000000 -0.000000 0.000001 1N 2s 0.000036 -0.008025 -0.000006 0.000002 0.000002 0.000004 1N 3s 0.000521 -0.701497 0.000009 0.000371 -0.000042 -0.000057 1N 4s -0.002926 3.990013 0.000063 -0.001882 0.000110 0.000169 1N 5s -0.005179 0.493657 0.000390 -0.000374 0.000178 -0.000069 1N 1pz 0.000082 0.465475 -0.000007 -0.000139 0.000024 0.000011 1N 1px -0.000082 -0.010127 0.000014 0.000739 0.000050 -0.000012 1N 1py 0.000096 0.005465 0.000712 0.000014 0.000023 0.000067 1N 2pz 0.002522 -4.121524 -0.000100 0.001728 -0.000129 -0.000109 1N 2px 0.000460 0.092081 0.000104 -0.005006 -0.000023 -0.001525 1N 2py -0.000584 -0.048799 -0.004842 -0.000042 0.001578 -0.000187 1N 3pz 0.000805 -0.667018 0.000240 0.000158 0.000164 -0.000027 1N 3px -0.000209 0.014093 0.000059 0.017257 0.000293 0.010644 1N 3py 0.000258 -0.007893 0.016745 0.000090 -0.010723 0.000198 1N 1dz2 0.000679 0.061042 0.000114 -0.000173 -0.000177 -0.000217 1N 1dxz 0.000669 -0.002514 0.000888 -0.004994 -0.001171 -0.005721 1N 1dyz -0.000836 0.001191 -0.004223 0.000498 0.004361 0.001599 1N 1dx2y2 -0.000052 -0.000152 0.032288 0.000174 -0.059084 -0.000059 1N 1dxy 0.000198 -0.000056 0.000044 0.033360 -0.000251 0.058240 1N 2dz2 -0.002633 1.409165 0.000024 -0.000655 0.000289 0.000295 1N 2dxz -0.001213 -0.056142 0.002831 0.003432 0.003983 0.006880 1N 2dyz 0.001530 0.029339 0.006723 0.003363 -0.002735 -0.004143 1N 2dx2y2 0.000009 0.000621 0.142282 0.000110 0.178715 0.000393 1N 2dxy -0.000175 -0.000561 -0.000358 0.141698 0.000566 -0.177681 1N 1f0 0.000150 -1.127062 -0.000369 0.000936 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-0.000709 0.001003 -0.000214 -0.000394 2O 1f+1 0.000112 -0.003711 -0.034613 0.018009 -0.008225 -0.007235 2O 1f-1 -0.000560 0.001602 -0.018361 -0.034621 -0.001706 0.008663 2O 1f+2 -0.007176 0.000061 -0.972334 -0.001666 -0.238877 -0.000564 2O 1f-2 -0.029956 -0.000443 0.001681 -0.972424 -0.000741 0.236543 2O 1f+3 0.658703 0.000036 -0.026379 -0.014180 -0.006752 0.003276 2O 1f-3 0.744723 -0.000336 0.014030 -0.026727 0.003545 0.006252 3Cl 1s -0.000025 0.000055 -0.000219 -0.000001 0.000106 0.000001 3Cl 2s -0.000141 0.000683 -0.000649 -0.000004 0.000144 0.000003 3Cl 3s 0.000258 -0.000749 0.002298 0.000006 -0.001118 -0.000010 3Cl 4s -0.002081 0.009237 -0.027654 -0.000049 0.016417 0.000130 3Cl 5s 0.003843 -0.013166 0.054150 0.000155 -0.049904 -0.000408 3Cl 1pz 0.000103 0.001652 -0.001867 -0.000037 0.002251 0.000007 3Cl 1px -0.000116 -0.000038 0.000026 -0.001797 -0.000033 -0.000828 3Cl 1py -0.000069 -0.001070 -0.003495 0.000001 0.002737 0.000019 3Cl 2pz 0.000002 -0.000460 0.000318 0.000009 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0.006962 -0.001372 0.002080 4Cl 5px 0.001053 -0.019379 -0.025044 -0.015542 0.002840 -0.010038 4Cl 5py 0.001406 -0.010842 0.013677 -0.024857 0.006910 -0.002822 4Cl 1dz2 0.000019 0.006043 -0.001091 -0.001844 -0.000016 -0.000141 4Cl 1dxz 0.000429 -0.003074 -0.002846 -0.004939 -0.000339 -0.001443 4Cl 1dyz 0.000335 -0.001478 -0.001550 -0.002821 0.001898 0.000428 4Cl 1dx2y2 -0.000042 0.000581 0.001851 0.002213 0.001241 0.001773 4Cl 1dxy -0.000218 0.000840 0.002032 0.004120 -0.001816 0.000737 4Cl 2dz2 -0.000194 -0.015388 0.005186 0.008901 -0.001064 0.002204 4Cl 2dxz -0.000909 0.010845 0.010031 0.017487 -0.002040 0.008310 4Cl 2dyz -0.000653 0.005529 0.005596 0.009934 -0.006153 0.001695 4Cl 2dx2y2 0.000193 -0.001110 -0.006790 -0.010735 -0.001709 -0.007728 4Cl 2dxy 0.000543 -0.001377 -0.010091 -0.018205 0.007726 -0.006757 4Cl 1f0 0.000134 0.003477 -0.002055 -0.003597 0.000624 -0.001118 4Cl 1f+1 -0.000045 -0.007677 -0.000322 -0.000509 0.000168 -0.000465 4Cl 1f-1 -0.000015 -0.004306 -0.000369 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-0.012629 0.000334 -0.000094 2O 1dxy 0.007333 0.022971 -0.013569 0.001476 -0.000511 0.000207 2O 2dz2 0.008362 -0.014581 0.050264 -0.037530 -1.582318 -2.000748 2O 2dxz 0.368664 -0.212723 0.609945 -1.242053 0.060525 0.079120 2O 2dyz 0.212781 0.368670 -1.242318 -0.611438 -0.032136 -0.041348 2O 2dx2y2 -0.014308 -0.003984 -0.000197 0.034637 -0.000483 -0.000688 2O 2dxy -0.004736 -0.007694 0.035754 -0.002236 0.000721 0.000947 2O 1f0 -0.011172 0.017488 0.058922 -0.043193 -0.665333 -1.028356 2O 1f+1 -0.282575 0.162735 0.511857 -1.043387 0.035693 0.057863 2O 1f-1 -0.163462 -0.282641 -1.043733 -0.514212 -0.019034 -0.030100 2O 1f+2 0.012406 -0.001405 0.000676 0.046348 -0.000454 -0.000763 2O 1f-2 -0.000340 0.013850 0.047038 -0.002044 0.000653 0.001099 2O 1f+3 -0.000185 0.000266 0.000332 0.000632 0.000036 -0.000048 2O 1f-3 0.000106 0.000567 0.000622 -0.000385 0.000001 -0.000035 3Cl 1s 0.000065 0.000114 0.000070 0.000035 0.000010 -0.000041 3Cl 2s -0.000163 -0.000268 -0.000070 -0.000034 0.000070 0.000657 3Cl 3s -0.000594 -0.001039 -0.000642 -0.000321 -0.000104 0.000081 3Cl 4s 0.010506 0.018396 0.007912 0.003951 -0.001572 -0.005769 3Cl 5s -0.030097 -0.052648 -0.036259 -0.018041 0.012631 0.041074 3Cl 1pz 0.000773 0.001419 0.003773 0.001865 0.000547 0.011048 3Cl 1px -0.002103 0.001187 0.000263 -0.000719 -0.000010 -0.000238 3Cl 1py 0.002888 0.004976 0.002226 0.001112 0.000336 -0.004786 3Cl 2pz -0.000328 -0.000618 -0.003059 -0.001511 -0.000751 -0.011232 3Cl 2px 0.001392 -0.000793 -0.000244 0.000644 0.000013 0.000240 3Cl 2py -0.001502 -0.002577 -0.001896 -0.000946 -0.000608 0.003762 3Cl 3pz -0.003034 -0.005488 -0.007905 -0.003911 0.000552 -0.013881 3Cl 3px 0.005457 -0.003041 -0.000441 0.001292 -0.000007 0.000312 3Cl 3py -0.009804 -0.016965 -0.004263 -0.002132 0.001603 0.012507 3Cl 4pz 0.006160 0.011277 0.016615 0.008191 -0.002200 0.036776 3Cl 4px -0.013533 0.007599 0.001672 -0.004233 0.000027 -0.000829 3Cl 4py 0.022492 0.038970 0.012436 0.006204 -0.006860 -0.033871 3Cl 5pz 0.028379 0.047598 0.019210 0.009780 0.012771 -0.004040 3Cl 5px 0.025500 -0.015959 -0.005404 0.010173 -0.000211 0.000031 3Cl 5py 0.006379 0.011500 0.001500 0.000696 0.005863 -0.014729 3Cl 1dz2 -0.000992 -0.001418 0.001983 0.000882 0.003654 0.014971 3Cl 1dxz -0.004044 0.002321 0.001148 -0.002309 -0.000187 -0.000445 3Cl 1dyz 0.003906 0.006569 0.006372 0.003212 0.004848 0.008943 3Cl 1dx2y2 -0.002369 -0.004302 0.002342 0.001227 -0.002979 0.003847 3Cl 1dxy 0.001964 -0.001290 -0.000974 0.001651 -0.000074 -0.000197 3Cl 2dz2 0.003079 0.004707 -0.009589 -0.004533 -0.009475 -0.046206 3Cl 2dxz 0.009537 -0.005283 -0.002395 0.005213 0.000402 0.001182 3Cl 2dyz -0.015253 -0.026015 -0.020308 -0.010210 -0.010376 -0.021812 3Cl 2dx2y2 0.011466 0.020426 -0.005909 -0.003076 0.003648 -0.021535 3Cl 2dxy -0.004050 0.002940 0.002566 -0.004163 0.000168 0.000533 3Cl 1f0 -0.001903 -0.003391 -0.003296 -0.001721 -0.000031 0.003756 3Cl 1f+1 0.000909 -0.000381 0.000720 -0.001304 -0.000012 -0.000022 3Cl 1f-1 -0.002626 -0.004380 0.008279 0.003994 0.001183 0.014502 3Cl 1f+2 -0.000931 -0.001614 -0.003937 -0.002002 -0.000399 0.004352 3Cl 1f-2 -0.001723 0.001023 0.001127 -0.002654 -0.000086 -0.000428 3Cl 1f+3 -0.001206 0.000669 -0.001492 0.002717 0.000002 0.000105 3Cl 1f-3 0.002755 0.004809 -0.003716 -0.001931 0.001866 -0.003035 4Cl 1s -0.000131 0.000001 -0.000005 -0.000078 0.000009 -0.000043 4Cl 2s 0.000308 0.000004 0.000004 0.000075 0.000068 0.000669 4Cl 3s 0.001201 -0.000009 0.000049 0.000715 -0.000099 0.000089 4Cl 4s -0.021225 0.000147 -0.000607 -0.008810 -0.001627 -0.005898 4Cl 5s 0.060610 -0.000389 0.002725 0.040321 0.012776 0.041762 4Cl 1pz -0.001615 0.000048 -0.000278 -0.004223 0.000550 0.011042 4Cl 1px 0.004996 0.001194 0.000524 0.002167 -0.000279 0.004098 4Cl 1py 0.002831 -0.002104 -0.000578 0.001205 -0.000151 0.002601 4Cl 2pz 0.000701 -0.000029 0.000226 0.003434 -0.000753 -0.011240 4Cl 2px -0.002588 -0.000797 -0.000464 -0.001845 0.000518 -0.003200 4Cl 2py -0.001469 0.001394 0.000526 -0.001034 0.000284 -0.002087 4Cl 3pz 0.006257 -0.000141 0.000578 0.008797 0.000550 -0.013798 4Cl 3px -0.017028 -0.003052 -0.000954 -0.004150 -0.001429 -0.010832 4Cl 3py -0.009635 0.005452 0.001009 -0.002278 -0.000806 -0.006543 4Cl 4pz -0.012798 0.000353 -0.001185 -0.018469 -0.002183 0.036575 4Cl 4px 0.039092 0.007580 0.003064 0.012026 0.006055 0.029353 4Cl 4py 0.022147 -0.013541 -0.003449 0.006809 0.003425 0.017706 4Cl 5pz -0.055443 -0.000592 -0.001682 -0.021545 0.012634 -0.004258 4Cl 5px 0.011939 -0.015127 -0.005599 0.001945 -0.005194 0.012872 4Cl 5py 0.005736 0.026002 0.009940 -0.000168 -0.002707 0.007381 4Cl 1dz2 0.001706 0.000152 -0.000061 -0.002221 0.003645 0.015019 4Cl 1dxz 0.006644 0.002379 0.001745 0.006109 -0.004284 -0.007942 4Cl 1dyz 0.003781 -0.004022 -0.001984 0.003692 -0.002242 -0.004035 4Cl 1dx2y2 -0.002585 0.002079 0.001752 0.001104 0.001568 -0.001796 4Cl 1dxy -0.004170 -0.001086 -0.000755 0.002413 0.002523 -0.003419 4Cl 2dz2 -0.005582 -0.000321 0.000519 0.010696 -0.009465 -0.046288 4Cl 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0.052546 0.033193 -0.022281 0.013245 0.042406 5Cl 1pz 0.000927 -0.001616 -0.003593 0.002400 0.000543 0.010842 5Cl 1px 0.001399 -0.004894 -0.001864 0.000798 0.000237 -0.004591 5Cl 1py -0.003254 0.001441 0.000599 -0.001190 -0.000139 0.002649 5Cl 2pz -0.000417 0.000725 0.002928 -0.001955 -0.000759 -0.011081 5Cl 2px -0.000576 0.002633 0.001608 -0.000670 -0.000468 0.003700 5Cl 2py 0.001954 -0.000599 -0.000497 0.001045 0.000273 -0.002130 5Cl 3pz -0.003505 0.006122 0.007453 -0.004981 0.000646 -0.013285 5Cl 3px -0.005603 0.016123 0.003483 -0.001537 0.001433 0.011462 5Cl 3py 0.009561 -0.005746 -0.001166 0.002182 -0.000828 -0.006639 5Cl 4pz 0.007247 -0.012667 -0.015754 0.010534 -0.002534 0.035194 5Cl 4px 0.012338 -0.037303 -0.010538 0.004357 -0.006040 -0.031028 5Cl 4py -0.022819 0.012681 0.003231 -0.006875 0.003497 0.017965 5Cl 5pz 0.027873 -0.048510 -0.017947 0.011971 0.012817 -0.004969 5Cl 5px 0.017927 -0.000829 0.002730 0.005185 0.004529 -0.012840 5Cl 5py 0.019942 0.017951 0.005860 0.008143 -0.002604 0.007501 5Cl 1dz2 -0.000580 0.001027 -0.002233 0.001486 0.003966 0.015576 5Cl 1dxz 0.001450 -0.007146 -0.005672 0.002264 0.004040 0.006693 5Cl 1dyz -0.005452 0.001505 0.001680 -0.003732 -0.002349 -0.003888 5Cl 1dx2y2 0.003044 -0.000916 0.002182 0.000663 0.001387 -0.002088 5Cl 1dxy -0.000935 0.004140 -0.001551 0.002237 -0.002423 0.003633 5Cl 2dz2 0.001734 -0.003086 0.010141 -0.006754 -0.010139 -0.047625 5Cl 2dxz -0.008894 0.026332 0.017161 -0.008101 -0.008417 -0.015246 5Cl 2dyz 0.015949 -0.009106 -0.006405 0.010043 0.004894 0.008863 5Cl 2dx2y2 -0.009560 0.007296 -0.005624 -0.001629 -0.001601 0.011163 5Cl 2dxy 0.007356 -0.018225 0.004080 -0.005765 0.002792 -0.019495 5Cl 1f0 -0.002167 0.003782 0.002345 -0.001568 0.000097 0.005118 5Cl 1f+1 -0.001605 0.003643 -0.007482 0.003982 0.001019 0.011928 5Cl 1f-1 0.001783 -0.001632 0.003275 -0.003906 -0.000591 -0.006912 5Cl 1f+2 -0.001019 -0.001992 -0.002768 -0.000897 0.000197 -0.002660 5Cl 1f-2 -0.001996 0.001327 0.001909 -0.002845 -0.000341 0.004662 5Cl 1f+3 0.001171 0.000614 -0.001779 -0.002713 0.000015 -0.000012 5Cl 1f-3 0.002741 -0.004775 0.003655 -0.002400 0.001859 -0.002790 204 205 206 207 208 209 10.53705 10.53746 10.54911 10.55954 10.56000 10.56098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000000 0.000002 -0.000004 -0.000356 -0.000128 -0.001220 0Fe 2s 0.000003 0.000017 -0.000010 -0.001278 -0.000458 -0.004339 0Fe 3s 0.000006 0.000060 -0.000074 -0.007106 -0.002551 -0.024267 0Fe 4s 0.000008 -0.000212 0.000212 0.020649 0.007449 0.070588 0Fe 5s -0.001296 0.000953 -0.003502 -0.206105 -0.075777 -0.719387 0Fe 6s -0.000251 -0.000105 -0.000350 -0.016771 -0.006129 -0.059182 0Fe 1pz 0.000000 0.000016 0.000007 -0.000010 0.000011 -0.000017 0Fe 1px -0.000024 0.000388 0.000009 -0.000001 0.000596 -0.000065 0Fe 1py 0.000383 0.000027 0.000001 -0.000586 0.000026 0.000169 0Fe 2pz 0.000008 -0.000078 -0.000030 0.000040 -0.000057 0.000075 0Fe 2px 0.000144 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1N 2dxz 0.001799 0.026029 0.037998 0.037715 -0.035426 0.000418 1N 2dyz -0.000655 -0.038361 0.023645 0.033939 0.038178 -0.000151 1N 2dx2y2 -0.000408 0.048048 -0.032766 -0.026066 -0.026587 -0.000044 1N 2dxy 0.000142 -0.030628 -0.048164 -0.027201 0.023688 0.000015 1N 1f0 -0.002577 -0.000858 -0.000361 -0.000104 0.000373 -0.000992 1N 1f+1 0.000125 -0.007453 -0.012719 -0.005094 0.004221 0.000049 1N 1f-1 -0.000146 0.012564 -0.008999 -0.004917 -0.004902 -0.000020 1N 1f+2 -0.000116 0.015814 -0.009782 -0.005871 -0.006697 -0.000053 1N 1f-2 0.000046 -0.010994 -0.015728 -0.006565 0.006398 0.000080 1N 1f+3 -0.000004 0.000246 -0.000482 -0.000250 -0.000083 -0.000019 1N 1f-3 0.000156 -0.000489 -0.000269 -0.000090 0.000247 -0.003088 2O 1s 0.000326 0.000004 0.000007 -0.000006 0.000002 0.003772 2O 2s 0.000508 0.000002 0.000014 0.000002 -0.000000 -0.001102 2O 3s -0.008749 0.000048 -0.000312 -0.000018 -0.000032 -0.030755 2O 4s 0.042403 -0.000018 0.001300 0.000229 0.000100 0.134938 2O 5s 0.032360 -0.002382 -0.001896 0.001054 0.000357 -0.693005 2O 1pz -0.001917 -0.000064 -0.000084 -0.000031 0.000040 0.005583 2O 1px 0.000049 -0.003672 -0.005698 -0.001751 0.001581 -0.000110 2O 1py -0.000061 0.005683 -0.003735 -0.001605 -0.001733 0.000069 2O 2pz 0.026769 0.000321 0.000980 0.000475 -0.000293 -0.018474 2O 2px -0.000647 0.021333 0.033002 0.013065 -0.011861 0.000338 2O 2py 0.000570 -0.032986 0.021626 0.011982 0.013002 -0.000210 2O 3pz 0.012169 -0.002088 -0.001342 0.000317 0.000136 -0.167701 2O 3px -0.000170 -0.039730 -0.061189 -0.000357 0.000247 0.004011 2O 3py -0.000394 0.061197 -0.039896 -0.000277 -0.000232 -0.002001 2O 1dz2 -0.000910 0.000234 0.000133 -0.000016 0.000023 0.000362 2O 1dxz 0.000034 0.003282 0.004791 -0.000598 0.000519 -0.000029 2O 1dyz 0.000018 -0.004832 0.002977 -0.000567 -0.000590 0.000005 2O 1dx2y2 -0.000028 0.004287 -0.002974 -0.000427 -0.000494 0.000005 2O 1dxy 0.000013 -0.002689 -0.004310 -0.000481 0.000475 -0.000002 2O 2dz2 0.005045 0.000141 0.000395 0.000290 -0.000436 -0.004105 2O 2dxz -0.000215 0.005248 0.008608 0.008830 -0.007950 0.000180 2O 2dyz 0.000174 -0.008545 0.005932 0.008165 0.008788 -0.000068 2O 2dx2y2 0.000055 -0.007929 0.004935 0.001518 0.002053 -0.000010 2O 2dxy -0.000027 0.005471 0.007866 0.001892 -0.002131 0.000004 2O 1f0 -0.002415 0.000589 0.000415 0.000061 -0.000147 -0.000058 2O 1f+1 0.000124 0.006746 0.010574 0.001970 -0.001719 -0.000004 2O 1f-1 0.000014 -0.010548 0.007004 0.001845 0.001929 -0.000001 2O 1f+2 0.000014 -0.001939 0.000731 0.000870 0.001088 0.000002 2O 1f-2 -0.000006 0.001754 0.001828 0.001030 -0.001089 -0.000005 2O 1f+3 0.000001 -0.000029 0.000053 0.000040 0.000015 0.000001 2O 1f-3 0.000027 0.000068 0.000035 0.000016 -0.000044 0.000111 3Cl 1s 0.000928 -0.000998 0.000659 -0.366535 -0.399308 -0.385974 3Cl 2s -0.008895 0.011335 -0.007467 1.398411 1.523444 1.470245 3Cl 3s -0.000572 -0.001573 0.001018 1.760332 1.917726 1.854697 3Cl 4s -0.061887 0.129427 -0.084930 -1.064525 -1.159617 -1.119432 3Cl 5s 0.130971 -0.347488 0.227889 0.944483 1.028545 0.914815 3Cl 1pz 0.205558 -0.279736 0.181783 0.004720 0.005390 -0.001547 3Cl 1px -0.003309 -0.014720 -0.031270 -0.006031 0.005367 0.000041 3Cl 1py 0.649576 -0.745485 0.488641 0.006474 0.006989 0.008037 3Cl 2pz -0.392661 0.539195 -0.350410 -0.014399 -0.016433 0.004699 3Cl 2px 0.006323 0.028039 0.059763 0.018099 -0.016102 -0.000123 3Cl 2py -1.239524 1.437402 -0.942175 -0.020052 -0.021650 -0.024112 3Cl 3pz 0.349473 -0.493109 0.320560 0.027568 0.031425 -0.010000 3Cl 3px -0.005639 -0.023833 -0.051887 -0.033874 0.030124 0.000248 3Cl 3py 1.096454 -1.317991 0.863895 0.039182 0.042301 0.042606 3Cl 4pz -0.200578 0.297913 -0.193944 -0.029318 -0.033718 0.025023 3Cl 4px 0.003260 0.008984 0.023015 0.043643 -0.039014 -0.000509 3Cl 4py -0.607530 0.813873 -0.533378 -0.033481 -0.035931 -0.024414 3Cl 5pz 0.056427 -0.000555 0.000599 -0.096766 -0.104723 -0.094632 3Cl 5px -0.000956 0.006840 0.010971 -0.016069 0.017491 0.001520 3Cl 5py 0.110571 -0.103274 0.067528 -0.300235 -0.327051 -0.243621 3Cl 1dz2 0.014875 -0.002294 0.001357 0.010984 0.012286 0.019819 3Cl 1dxz -0.000289 -0.002972 -0.003861 -0.004314 0.004465 -0.000145 3Cl 1dyz -0.004449 0.021929 -0.013908 -0.026699 -0.029578 -0.015504 3Cl 1dx2y2 0.011944 -0.021503 0.014307 0.034893 0.037686 0.028346 3Cl 1dxy 0.000070 0.008339 0.013525 0.011630 -0.009834 0.000213 3Cl 2dz2 -0.037915 0.022661 -0.014554 -0.038181 -0.042282 -0.059092 3Cl 2dxz 0.000576 0.006495 0.007928 0.009684 -0.010412 0.000377 3Cl 2dyz 0.018710 -0.083284 0.053537 0.087222 0.096414 0.045560 3Cl 2dx2y2 -0.038881 0.092492 -0.061036 -0.113869 -0.123187 -0.087239 3Cl 2dxy -0.000312 -0.017101 -0.028988 -0.033734 0.028264 -0.000625 3Cl 1f0 0.007767 -0.011474 0.007107 0.008336 0.009475 0.008242 3Cl 1f+1 -0.000159 -0.003556 -0.005398 -0.003812 0.003656 -0.000161 3Cl 1f-1 0.006563 -0.003862 0.002251 0.001860 0.002110 0.009461 3Cl 1f+2 0.006675 -0.017595 0.011531 0.015453 0.017005 0.007258 3Cl 1f-2 -0.000139 -0.005052 -0.006985 -0.001487 0.001860 -0.000058 3Cl 1f+3 0.000184 0.002607 0.004636 0.008156 -0.006894 0.000125 3Cl 1f-3 -0.003052 0.021350 -0.014263 -0.015154 -0.016296 -0.010684 4Cl 1s 0.000915 -0.000055 -0.001197 0.530052 -0.117400 -0.384738 4Cl 2s -0.008779 0.000647 0.013601 -2.022271 0.447910 1.465542 4Cl 3s -0.000558 -0.000112 -0.001893 -2.545639 0.563824 1.848761 4Cl 4s -0.060858 0.007787 0.154989 1.539225 -0.340777 -1.115851 4Cl 5s 0.128194 -0.021106 -0.415494 -1.364937 0.301822 0.911793 4Cl 1pz 0.204819 -0.018935 -0.335822 -0.006943 0.001715 -0.001564 4Cl 1px -0.558712 0.021738 0.779081 0.008998 0.002187 -0.006942 4Cl 1py -0.316968 0.052366 0.439626 0.003017 -0.007817 -0.004036 4Cl 2pz -0.391239 0.036481 0.647300 0.021182 -0.005223 0.004745 4Cl 2px 1.066110 -0.042237 -1.502136 -0.027784 -0.006394 0.020832 4Cl 2py 0.604798 -0.100428 -0.847657 -0.009498 0.023555 0.012113 4Cl 3pz 0.348137 -0.033274 -0.591934 -0.040548 0.009971 -0.010068 4Cl 3px -0.942919 0.040505 1.377087 0.054066 0.011523 -0.036812 4Cl 3py -0.534786 0.089111 0.777228 0.018940 -0.044330 -0.021435 4Cl 4pz -0.199709 0.019846 0.357558 0.043254 -0.010835 0.025060 4Cl 4px 0.522069 -0.030497 -0.849522 -0.048195 -0.019719 0.020975 4Cl 4py 0.295804 -0.045850 -0.480081 -0.012203 0.054510 0.012657 4Cl 5pz 0.057319 0.000162 -0.001654 0.139555 -0.030470 -0.094222 4Cl 5px -0.095200 0.011874 0.107070 -0.374877 0.095052 0.211414 4Cl 5py -0.053748 -0.007823 0.062666 -0.218284 0.027365 0.119156 4Cl 1dz2 0.014882 -0.000174 -0.002724 -0.016102 0.003769 0.019815 4Cl 1dxz 0.003579 -0.003930 -0.022577 -0.033246 0.010810 0.013335 4Cl 1dyz 0.002368 0.003320 -0.012859 -0.020174 -0.000840 0.007776 4Cl 1dx2y2 -0.006003 -0.013118 0.014223 0.028776 0.007201 -0.014457 4Cl 1dxy -0.010222 0.009003 0.021795 0.041366 -0.016855 -0.024270 4Cl 2dz2 -0.037810 0.001428 0.027053 0.055601 -0.012720 -0.059032 4Cl 2dxz -0.015317 0.010312 0.086061 0.109047 -0.032198 -0.039160 4Cl 2dyz -0.009392 -0.005791 0.048751 0.064763 -0.002304 -0.022809 4Cl 2dx2y2 0.019577 0.026294 -0.059069 -0.092888 -0.018649 0.044517 4Cl 2dxy 0.032780 -0.021575 -0.093984 -0.135628 0.052314 0.074648 4Cl 1f0 0.007646 -0.001025 -0.013447 -0.012268 0.002984 0.008222 4Cl 1f+1 -0.005705 -0.002844 0.004024 0.002877 0.002012 -0.008265 4Cl 1f-1 -0.003108 0.005810 0.001914 0.000442 -0.004811 -0.004547 4Cl 1f+2 -0.003161 0.007961 0.010523 0.011184 -0.004601 -0.003592 4Cl 1f-2 -0.005638 -0.003394 0.018143 0.019405 -0.003206 -0.006235 4Cl 1f+3 -0.000263 -0.005312 0.000988 0.002992 0.010287 -0.000251 4Cl 1f-3 -0.002812 0.001184 0.025578 0.021737 -0.004782 -0.010638 5Cl 1s 0.000920 0.001077 0.000538 -0.162378 0.518118 -0.384647 5Cl 2s -0.008806 -0.012216 -0.006113 0.619512 -1.976733 1.465191 5Cl 3s -0.000582 0.001680 0.000853 0.779839 -2.488327 1.848327 5Cl 4s -0.060696 -0.138864 -0.069741 -0.471458 1.504601 -1.115716 5Cl 5s 0.127668 0.372086 0.187021 0.417917 -1.334250 0.912027 5Cl 1pz 0.228704 0.331259 0.167051 0.002248 -0.007165 -0.001247 5Cl 1px 0.544089 0.690441 0.326539 -0.001521 -0.008840 0.007006 5Cl 1py -0.319407 -0.384593 -0.227563 -0.008068 0.002356 -0.004089 5Cl 2pz -0.436798 -0.638494 -0.321990 -0.006863 0.021871 0.003794 5Cl 2px -1.038188 -1.331102 -0.629900 0.004330 0.027276 -0.021027 5Cl 2py 0.609438 0.741742 0.438266 0.024347 -0.007505 0.012271 5Cl 3pz 0.388359 0.583897 0.294460 0.013143 -0.041890 -0.008381 5Cl 3px 0.918105 1.219610 0.579134 -0.007491 -0.053025 0.037251 5Cl 3py -0.538828 -0.681226 -0.399074 -0.045917 0.015176 -0.021727 5Cl 4pz -0.221873 -0.353184 -0.178099 -0.013883 0.044271 0.023993 5Cl 4px -0.507870 -0.750406 -0.362463 0.016180 0.047782 -0.022180 5Cl 4py 0.297907 0.424342 0.237949 0.055505 -0.007523 0.012961 5Cl 5pz 0.061842 0.006025 0.002988 -0.047652 0.151904 -0.103055 5Cl 5px 0.091326 0.092917 0.053798 -0.124786 0.358574 -0.206865 5Cl 5py -0.054263 -0.061131 -0.018589 0.046461 -0.216326 0.119926 5Cl 1dz2 0.014615 0.000978 0.000388 0.004136 -0.013258 0.018778 5Cl 1dxz -0.004838 -0.019985 -0.012457 -0.013741 0.034433 -0.015338 5Cl 1dyz 0.002791 0.013851 0.002904 0.001818 -0.021951 0.008883 5Cl 1dx2y2 -0.005704 -0.017369 0.006971 0.005439 0.027600 -0.013677 5Cl 1dxy 0.010110 0.015880 0.016923 0.020271 -0.039053 0.024023 5Cl 2dz2 -0.036640 -0.018574 -0.009104 -0.014406 0.046204 -0.056002 5Cl 2dxz 0.018519 0.078820 0.044725 0.042075 -0.113311 0.045199 5Cl 2dyz -0.010677 -0.050418 -0.016893 -0.010730 0.070152 -0.026187 5Cl 2dx2y2 0.018480 0.061011 -0.002615 -0.012856 -0.088641 0.042222 5Cl 2dxy -0.032279 -0.075724 -0.057068 -0.063370 0.128346 -0.073981 5Cl 1f0 0.008132 0.012314 0.006185 0.003807 -0.012172 0.009035 5Cl 1f+1 0.004685 0.003128 -0.002385 -0.002523 -0.001048 0.007102 5Cl 1f-1 -0.002747 0.001810 -0.005799 -0.004480 -0.001279 -0.004123 5Cl 1f+2 -0.003417 -0.006764 -0.011120 -0.004827 0.010967 -0.004067 5Cl 1f-2 0.005914 0.019096 0.005242 0.005537 -0.020149 0.007099 5Cl 1f+3 0.000058 0.002528 -0.005205 -0.010346 -0.003103 -0.000063 5Cl 1f-3 -0.002442 -0.022042 -0.011093 -0.006263 0.020253 -0.010297 216 217 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0.000101 0.000397 2O 1f0 0.000188 -0.000052 -0.000147 -0.001661 -0.001950 -0.000112 2O 1f+1 0.003096 0.000704 0.000004 0.000081 0.000083 -0.000149 2O 1f-1 -0.000701 0.003093 -0.000008 -0.000041 -0.000096 0.001650 2O 1f+2 -0.000088 -0.000107 0.000001 -0.000001 0.000007 -0.000527 2O 1f-2 0.000056 -0.000105 0.000001 0.000003 0.000009 -0.000019 2O 1f+3 -0.000006 -0.000004 -0.000001 -0.000002 -0.000002 -0.000014 2O 1f-3 -0.000000 0.000004 -0.000006 0.000006 0.000023 0.000007 3Cl 1s 0.001311 -0.005845 -0.018034 0.012238 0.003061 0.013690 3Cl 2s 0.001264 -0.005636 -0.017267 0.010913 0.003956 0.009645 3Cl 3s -0.007808 0.034807 0.108830 -0.075200 -0.017809 -0.086370 3Cl 4s 0.010009 -0.044596 -0.157329 0.134615 -0.006557 0.226090 3Cl 5s 0.021869 -0.097737 -0.376877 0.087829 0.305142 -0.357801 3Cl 1pz 0.001532 -0.007451 -0.000773 -0.007142 0.032732 0.025881 3Cl 1px -0.002509 -0.000550 -0.000028 0.000408 -0.000021 0.003434 3Cl 1py 0.011829 -0.052583 -0.021992 0.047162 -0.009537 0.026818 3Cl 2pz 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-0.017310 0.010835 0.004316 -0.004061 4Cl 3s -0.026127 -0.024006 0.108975 -0.074648 -0.021318 0.036836 4Cl 4s 0.033571 0.030773 -0.156841 0.133496 0.003142 -0.097787 4Cl 5s 0.073204 0.067453 -0.380445 0.087688 0.287788 0.162009 4Cl 1pz 0.005244 0.004698 -0.000773 -0.007049 0.033978 -0.009674 4Cl 1px -0.035196 -0.030607 0.019104 -0.040390 0.006688 0.031603 4Cl 1py -0.018092 -0.019844 0.010944 -0.023739 0.004948 -0.030559 4Cl 2pz 0.002087 0.001857 -0.000745 -0.000741 0.016449 -0.004530 4Cl 2px -0.016114 -0.014006 0.010270 -0.019541 0.003195 0.014815 4Cl 2py -0.008256 -0.009053 0.005781 -0.011381 0.002339 -0.012311 4Cl 3pz -0.005472 -0.004848 0.002652 -0.000782 -0.051868 0.014167 4Cl 3px 0.045824 0.039824 -0.032437 0.061701 -0.009956 -0.046400 4Cl 3py 0.023489 0.025753 -0.018256 0.035853 -0.007256 0.036217 4Cl 4pz -0.017133 -0.015507 -0.003495 0.054879 -0.082081 0.023431 4Cl 4px 0.088263 0.076644 -0.029949 0.085597 -0.020674 -0.077123 4Cl 4py 0.045204 0.049887 -0.017696 0.051519 -0.015083 0.106794 4Cl 5pz -0.011449 -0.010108 0.038173 -0.058254 -0.273399 0.042239 4Cl 5px 0.113306 0.101427 -0.165997 0.296474 0.081619 -0.160001 4Cl 5py 0.061592 0.062084 -0.093704 0.171298 0.041111 0.140216 4Cl 1dz2 0.006030 0.005488 -0.000383 0.028848 0.007659 -0.007553 4Cl 1dxz 0.003035 0.001295 0.005238 0.010643 0.039596 -0.036318 4Cl 1dyz 0.000080 0.002523 0.003028 0.006100 0.022977 0.027380 4Cl 1dx2y2 -0.005077 -0.004950 -0.000272 -0.028498 0.009448 0.043163 4Cl 1dxy -0.009025 -0.008278 -0.000129 -0.049448 0.018282 -0.011878 4Cl 2dz2 0.005977 0.005318 0.000811 0.035713 0.011284 -0.006576 4Cl 2dxz 0.000041 -0.002652 0.016541 0.008678 0.065939 -0.056297 4Cl 2dyz -0.002971 0.001713 0.009131 0.005249 0.038381 0.061283 4Cl 2dx2y2 -0.005779 -0.004504 -0.005284 -0.033464 0.025605 0.055300 4Cl 2dxy -0.009018 -0.008930 -0.008461 -0.058334 0.047693 -0.033480 4Cl 1f0 0.000095 0.000126 -0.001136 0.000343 -0.001091 -0.000358 4Cl 1f+1 0.001133 0.001296 0.000033 -0.000338 -0.000906 0.001133 4Cl 1f-1 0.001002 0.000405 -0.000002 -0.000200 -0.000518 -0.000469 4Cl 1f+2 0.000543 -0.000621 0.001237 -0.000604 0.000289 -0.002010 4Cl 1f-2 -0.000316 0.000358 0.002076 -0.000994 0.000519 0.002647 4Cl 1f+3 -0.000254 0.000226 0.000135 -0.000092 -0.000002 -0.000664 4Cl 1f-3 0.001352 0.001284 0.001405 -0.000612 -0.003282 0.002033 5Cl 1s -0.005707 0.001760 -0.018065 0.012067 0.003246 -0.007849 5Cl 2s -0.005494 0.001695 -0.017312 0.010775 0.004043 -0.005498 5Cl 3s 0.033990 -0.010479 0.108995 -0.074130 -0.019008 0.049548 5Cl 4s -0.043643 0.013415 -0.156871 0.132163 -0.002537 -0.130557 5Cl 5s -0.095286 0.029451 -0.380556 0.089640 0.294419 0.211172 5Cl 1pz -0.008900 0.002477 -0.001592 -0.005507 0.033095 -0.014688 5Cl 1px -0.044552 0.012432 -0.019015 0.040516 -0.008400 -0.032632 5Cl 1py 0.025079 -0.010213 0.011011 -0.023642 0.005919 -0.025155 5Cl 2pz -0.003642 0.000994 -0.001134 -0.000012 0.016016 -0.006878 5Cl 2px -0.020419 0.005694 -0.010220 0.019478 -0.004066 -0.015659 5Cl 2py 0.011437 -0.004656 0.005793 -0.011332 0.002800 -0.009740 5Cl 3pz 0.009759 -0.002635 0.003884 -0.003091 -0.050502 0.021526 5Cl 3px 0.058093 -0.016194 0.032261 -0.061355 0.012761 0.049469 5Cl 3py -0.032537 0.013244 -0.018289 0.035703 -0.008718 0.028107 5Cl 4pz 0.027551 -0.007885 -0.001988 0.051623 -0.079883 0.035527 5Cl 4px 0.111431 -0.031003 0.029980 -0.087800 0.023953 0.073735 5Cl 4py -0.062816 0.025804 -0.017937 0.051277 -0.017310 0.094345 5Cl 5pz 0.021606 -0.005903 0.045006 -0.070383 -0.274499 0.065688 5Cl 5px 0.145002 -0.042701 0.163990 -0.292713 -0.067131 0.170908 5Cl 5py -0.082946 0.029809 -0.094195 0.171263 0.035515 0.110053 5Cl 1dz2 -0.007505 0.002377 -0.000765 0.027885 0.004367 -0.006618 5Cl 1dxz 0.004239 -0.000126 -0.005160 -0.013823 -0.038934 0.042500 5Cl 1dyz -0.001753 0.002407 0.002990 0.008096 0.021274 0.021001 5Cl 1dx2y2 0.006456 -0.002272 -0.000073 -0.027697 0.010702 0.040031 5Cl 1dxy -0.011695 0.003522 0.000005 0.049133 -0.020255 0.005218 5Cl 2dz2 -0.007706 0.002428 -0.000391 0.034908 0.006380 -0.003213 5Cl 2dxz -0.000121 0.002206 -0.016771 -0.012604 -0.064811 0.061335 5Cl 2dyz 0.001381 0.002972 0.009569 0.007462 0.034939 0.052466 5Cl 2dx2y2 0.007079 -0.001668 -0.004506 -0.032829 0.027093 0.047590 5Cl 2dxy -0.012118 0.004087 0.008150 0.058200 -0.049889 0.028318 5Cl 1f0 0.000048 -0.000003 -0.001112 0.000353 -0.001034 -0.000637 5Cl 1f+1 0.001544 -0.000737 0.000147 0.000274 0.000993 -0.001405 5Cl 1f-1 -0.001084 -0.000092 -0.000143 -0.000124 -0.000514 -0.000420 5Cl 1f+2 -0.000319 -0.000735 0.001254 -0.000628 0.000298 -0.001509 5Cl 1f-2 0.000069 -0.000481 -0.002106 0.000999 -0.000352 -0.002936 5Cl 1f+3 -0.000163 -0.000349 -0.000049 0.000040 -0.000027 0.000525 5Cl 1f-3 -0.001768 0.000558 0.001305 -0.000538 -0.003196 0.002572 54 55 56 57 58 59 0.14282 0.18674 0.19030 0.19057 0.21433 0.21478 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000214 -0.013250 -0.001722 0.000127 0.000020 0.000045 0Fe 2s 0.000663 0.055602 0.007097 -0.000518 -0.000084 -0.000152 0Fe 3s -0.001724 -0.081678 -0.010837 0.000814 0.000128 0.000339 0Fe 4s -0.001742 -0.287648 -0.036115 0.002556 0.000446 0.000575 0Fe 5s -0.013377 3.588516 0.445342 -0.028599 -0.005717 0.005334 0Fe 6s -0.002979 -1.253052 -0.153775 0.009326 0.000099 -0.003174 0Fe 1pz 0.000790 0.027779 0.003561 -0.000914 0.000786 0.000711 0Fe 1px 0.056367 -0.000389 -0.003650 -0.034972 0.033364 -0.002614 0Fe 1py 0.004514 0.004931 -0.035135 0.003472 -0.002644 -0.033416 0Fe 2pz -0.002186 -0.077965 -0.009979 0.002487 -0.002108 -0.001906 0Fe 2px -0.159956 0.001097 0.009912 0.094975 -0.088602 0.006947 0Fe 2py -0.012819 -0.013443 0.095547 -0.009449 0.007022 0.088799 0Fe 3pz -0.001294 -0.019051 -0.002838 0.001889 -0.002115 -0.001922 0Fe 3px -0.048958 0.000087 0.008116 0.078100 -0.096503 0.007519 0Fe 3py -0.003841 -0.010183 0.077166 -0.007591 0.007663 0.096307 0Fe 1dz2 0.003840 0.122467 0.014022 0.003023 0.002011 0.000132 0Fe 1dxz 0.038546 -0.005000 0.011806 0.110024 0.055584 -0.007290 0Fe 1dyz 0.000049 -0.010671 0.110445 -0.010658 -0.002014 -0.057547 0Fe 1dx2y2 -0.013061 -0.005917 0.044743 -0.006804 -0.010006 -0.120613 0Fe 1dxy -0.140008 0.000167 0.002062 0.045564 0.121510 -0.007745 0Fe 2dz2 0.001923 0.043806 0.005121 0.001517 0.000378 -0.000488 0Fe 2dxz 0.011380 -0.001859 0.005655 0.054026 0.011303 -0.002560 0Fe 2dyz -0.000502 -0.005132 0.053410 -0.005324 0.000483 -0.012321 0Fe 2dx2y2 -0.005941 -0.001749 0.013280 -0.002483 -0.005391 -0.070477 0Fe 2dxy -0.065149 0.000104 0.000095 0.013248 0.069886 -0.004868 0Fe 3dz2 0.001794 0.278255 0.032304 0.001430 0.004481 0.003058 0Fe 3dxz 0.073263 -0.010525 0.009060 0.082817 0.125997 -0.010740 0Fe 3dyz 0.003042 -0.006057 0.087130 -0.007592 -0.009388 -0.127001 0Fe 3dx2y2 -0.012937 -0.009909 0.074836 -0.009211 -0.004554 -0.025117 0Fe 3dxy -0.129442 -0.000056 0.005879 0.077681 0.031087 0.000249 0Fe 4pz 0.036164 -1.294517 -0.152337 -0.011445 0.030402 0.016973 0Fe 4px 0.766638 0.031249 -0.092827 -0.933616 1.202425 -0.093915 0Fe 4py 0.061357 0.103331 -0.925001 0.091485 -0.095740 -1.210428 0Fe 4dz2 -0.041469 0.134869 0.040338 -0.060901 -0.016628 -0.010076 0Fe 4dxz -0.535340 0.003464 -0.161086 -1.575152 -0.421172 0.065300 0Fe 4dyz -0.026556 0.195967 -1.564721 0.165730 0.007899 0.449170 0Fe 4dx2y2 0.083358 -0.016424 0.153486 0.021108 0.102920 1.278139 0Fe 4dxy 0.807490 -0.005728 0.044719 0.126561 -1.294677 0.084750 0Fe 1f0 -0.000114 0.003775 0.000514 -0.000160 -0.000091 -0.000078 0Fe 1f+1 -0.002778 -0.000172 -0.000342 -0.002218 -0.001733 0.000083 0Fe 1f-1 -0.000245 0.000368 -0.002298 0.000156 0.000200 0.001643 0Fe 1f+2 0.000051 0.000328 -0.002551 0.000316 -0.000090 -0.001996 0Fe 1f-2 -0.000551 -0.000006 -0.000178 -0.002661 0.001987 -0.000192 0Fe 1f+3 -0.000008 0.000011 -0.000068 -0.000017 -0.000001 -0.000051 0Fe 1f-3 -0.000041 0.000447 0.000075 -0.000072 0.000057 0.000028 1N 1s 0.000379 0.026823 0.003438 -0.000280 -0.000079 -0.000337 1N 2s 0.000856 0.058543 0.007573 -0.000630 -0.000184 -0.000726 1N 3s -0.000894 -0.046207 -0.006624 0.000714 0.000249 0.000186 1N 4s -0.008998 -0.389599 -0.048692 0.003892 0.000832 0.009496 1N 5s 0.015042 2.409100 0.285829 -0.018826 0.000046 0.008160 1N 1pz -0.002911 -0.121079 -0.014203 -0.000437 -0.002643 -0.001624 1N 1px -0.157787 0.002955 -0.005442 -0.055747 -0.112507 0.009257 1N 1py -0.012672 0.004218 -0.054257 0.006151 0.008761 0.111027 1N 2pz -0.002266 -0.177830 -0.019567 0.000984 -0.003902 -0.001841 1N 2px -0.184682 0.003926 0.001163 0.006572 -0.153083 0.012272 1N 2py -0.014671 -0.005013 0.009057 -0.000086 0.011808 0.150027 1N 3pz 0.028571 -4.031969 -0.485557 0.015809 0.001783 -0.014370 1N 3px -0.213547 0.091748 -0.055358 -0.637183 -0.206376 0.018497 1N 3py -0.017576 0.033127 -0.644288 0.066376 0.016712 0.209486 1N 1dz2 0.000360 -0.003654 -0.000306 -0.000037 0.000227 0.000022 1N 1dxz 0.005707 0.000186 -0.000080 -0.001102 0.006773 -0.000434 1N 1dyz 0.000531 0.000122 -0.001121 0.000101 -0.000623 -0.006610 1N 1dx2y2 0.000153 -0.000092 0.000768 -0.000032 0.000209 0.004783 1N 1dxy 0.003172 -0.000011 0.000099 0.000770 -0.004604 0.000465 1N 2dz2 0.001530 -0.046503 -0.006603 0.000834 0.000331 0.000054 1N 2dxz 0.015781 0.001489 0.001807 0.014403 0.002851 0.000319 1N 2dyz 0.001718 -0.002923 0.014137 -0.001376 -0.000738 -0.002070 1N 2dx2y2 0.001037 -0.000274 0.002759 -0.000633 0.001843 0.026522 1N 2dxy 0.016544 0.000019 0.000026 0.003702 -0.026429 0.001972 1N 1f0 -0.000075 0.001367 0.000376 -0.000262 -0.000053 -0.000029 1N 1f+1 -0.001291 -0.000040 -0.000477 -0.004397 -0.000694 0.000076 1N 1f-1 -0.000092 0.000550 -0.004312 0.000440 0.000048 0.000620 1N 1f+2 0.000081 0.000022 -0.000079 0.000160 0.000019 0.000078 1N 1f-2 0.000542 -0.000023 0.000124 -0.000284 -0.000121 -0.000018 1N 1f+3 0.000074 0.000030 0.000005 0.000015 0.000045 0.000003 1N 1f-3 -0.000002 0.000135 0.000002 -0.000007 0.000007 0.000058 2O 1s -0.000400 0.027419 0.003246 -0.000144 0.000017 0.000214 2O 2s -0.000990 0.071026 0.008421 -0.000388 0.000030 0.000524 2O 3s 0.002033 -0.201548 -0.024271 0.001333 0.000157 -0.000955 2O 4s 0.000404 0.317441 0.039991 -0.003198 -0.001431 -0.001027 2O 5s 0.029239 -4.423146 -0.534186 0.033515 0.006019 -0.013848 2O 1pz 0.001731 0.049061 0.007203 -0.001811 -0.000396 -0.000853 2O 1px 0.020567 -0.000756 -0.005450 -0.051376 -0.003246 0.000338 2O 1py 0.001588 0.006926 -0.051050 0.005246 0.000285 0.002981 2O 2pz 0.001180 0.100869 0.015108 -0.003043 -0.001388 -0.001169 2O 2px -0.001924 -0.001926 -0.009432 -0.088017 -0.035686 0.003064 2O 2py -0.000233 0.011804 -0.087348 0.009112 0.002840 0.035375 2O 3pz 0.015172 -1.700063 -0.207567 0.018225 0.005459 -0.006277 2O 3px 0.144430 0.037550 0.031924 0.262170 0.167388 -0.014015 2O 3py 0.012015 -0.052185 0.258978 -0.027294 -0.013205 -0.167515 2O 1dz2 -0.000236 0.006495 0.000827 -0.000185 -0.000142 0.000018 2O 1dxz -0.004149 -0.000238 -0.000418 -0.003721 -0.003562 0.000295 2O 1dyz -0.000338 0.000579 -0.003665 0.000391 0.000276 0.003531 2O 1dx2y2 0.000103 -0.000002 0.000041 0.000080 0.000082 0.000023 2O 1dxy 0.000015 -0.000013 0.000079 -0.000060 -0.000118 -0.000070 2O 2dz2 0.000053 -0.046095 -0.005329 0.000643 -0.000358 -0.000299 2O 2dxz -0.008705 0.001691 0.001153 0.008820 -0.008442 0.000954 2O 2dyz -0.000500 -0.002243 0.008827 -0.000822 0.000414 0.008734 2O 2dx2y2 0.000832 -0.000149 0.001308 -0.000291 0.001070 0.011775 2O 2dxy 0.006918 0.000030 -0.000031 0.001690 -0.012062 0.000665 2O 1f0 -0.000040 -0.002294 -0.000210 -0.000025 -0.000110 -0.000055 2O 1f+1 -0.001661 0.000114 -0.000043 -0.000544 -0.001813 0.000175 2O 1f-1 -0.000113 -0.000018 -0.000553 0.000067 0.000120 0.001854 2O 1f+2 0.000106 -0.000010 0.000090 0.000014 0.000116 0.000679 2O 1f-2 0.000469 -0.000001 0.000026 0.000069 -0.000765 -0.000012 2O 1f+3 0.000008 -0.000003 0.000002 -0.000000 -0.000010 0.000019 2O 1f-3 0.000012 0.000006 0.000001 0.000002 -0.000021 -0.000010 3Cl 1s -0.001216 -0.000987 0.016612 -0.001603 0.001429 0.018497 3Cl 2s -0.000890 -0.001465 0.017303 -0.001680 0.001437 0.018571 3Cl 3s 0.007649 0.005667 -0.100549 0.009698 -0.008709 -0.112779 3Cl 4s -0.019100 0.004097 0.092044 -0.008616 0.009636 0.125906 3Cl 5s 0.025177 -0.059828 0.865561 -0.085105 0.061558 0.788839 3Cl 1pz -0.001592 -0.027034 -0.030309 0.002557 0.000609 0.014711 3Cl 1px 0.046709 0.000584 -0.001526 -0.021344 -0.026568 0.001708 3Cl 1py -0.002326 -0.018821 -0.007136 0.000675 -0.002553 -0.034126 3Cl 2pz -0.000804 -0.006453 -0.012762 0.001078 0.000538 0.010516 3Cl 2px 0.019954 0.000149 -0.000837 -0.011024 -0.013402 0.000818 3Cl 2py -0.001289 -0.010161 0.001621 -0.000187 -0.000629 -0.008524 3Cl 3pz 0.002581 0.013511 0.038886 -0.003282 -0.002042 -0.038206 3Cl 3px -0.060261 -0.000333 0.002826 0.036439 0.043830 -0.002620 3Cl 3py 0.004280 0.034015 -0.011471 0.001242 0.001287 0.017774 3Cl 4pz 0.003077 0.155750 0.101624 -0.008663 0.002976 0.025468 3Cl 4px -0.144882 -0.003235 0.001878 0.037706 0.057296 -0.004509 3Cl 4py 0.002350 0.028417 0.109927 -0.010942 0.017144 0.226279 3Cl 5pz 0.009372 -0.098768 0.083980 -0.005683 -0.037961 -0.588689 3Cl 5px -0.224201 0.001666 0.020626 0.239078 0.355898 -0.017559 3Cl 5py 0.016499 0.224711 -0.833605 0.082402 -0.061167 -0.782392 3Cl 1dz2 -0.003084 -0.018924 0.045828 -0.006017 -0.002743 -0.041269 3Cl 1dxz -0.045796 0.000021 -0.004226 -0.032872 0.012810 0.001432 3Cl 1dyz 0.003538 0.025959 0.009035 0.000552 -0.004626 -0.068221 3Cl 1dx2y2 -0.001309 -0.043950 0.036030 -0.002668 0.003469 0.046474 3Cl 1dxy -0.048194 -0.000644 0.006960 0.072524 0.032669 -0.001492 3Cl 2dz2 -0.004362 -0.018071 0.023139 -0.005943 -0.009052 -0.120492 3Cl 2dxz -0.088948 -0.000680 -0.010128 -0.085735 0.007989 0.004086 3Cl 2dyz 0.003893 0.044359 0.025594 0.000095 -0.001687 -0.026616 3Cl 2dx2y2 0.002355 -0.086015 -0.029935 0.004837 0.000159 0.002552 3Cl 2dxy -0.071666 -0.001036 0.011675 0.120101 0.018666 -0.001219 3Cl 1f0 0.000004 -0.001245 0.001602 -0.000068 0.000397 0.005403 3Cl 1f+1 0.001117 0.000060 0.000127 0.001705 -0.000406 -0.000080 3Cl 1f-1 -0.000068 0.001271 0.003352 -0.000245 0.000317 0.003227 3Cl 1f+2 -0.000267 -0.000174 0.000988 -0.000069 0.000321 0.004983 3Cl 1f-2 0.003405 0.000013 0.000241 0.002162 0.002112 -0.000188 3Cl 1f+3 0.000806 -0.000004 -0.000278 -0.002630 0.003263 -0.000155 3Cl 1f-3 0.000512 -0.002416 -0.005130 0.000559 -0.000290 -0.004283 4Cl 1s 0.012455 0.002200 -0.009562 -0.013497 0.015283 -0.010405 4Cl 2s 0.008737 0.001877 -0.010063 -0.014168 0.015311 -0.010458 4Cl 3s -0.078610 -0.013605 0.057803 0.081604 -0.093200 0.063426 4Cl 4s 0.206631 0.021410 -0.050499 -0.071467 0.104778 -0.070330 4Cl 5s -0.329105 0.105027 -0.503178 -0.716711 0.649579 -0.445614 4Cl 1pz 0.022783 -0.032115 0.012272 0.022029 0.012424 -0.008895 4Cl 1px -0.011911 0.015963 0.008460 -0.010758 0.016234 -0.027740 4Cl 1py -0.029374 0.011384 -0.015843 0.009015 0.027167 0.009648 4Cl 2pz 0.010618 -0.008630 0.006083 0.009591 0.008645 -0.006161 4Cl 2px -0.007876 0.007722 0.006946 -0.001590 0.002129 -0.009643 4Cl 2py -0.014103 0.005739 -0.006529 0.006791 0.010199 0.007091 4Cl 3pz -0.033150 0.020119 -0.019688 -0.029627 -0.031251 0.022230 4Cl 3px 0.027298 -0.024848 -0.025954 0.000775 0.000085 0.026492 4Cl 3py 0.044596 -0.018687 0.019628 -0.024865 -0.029292 -0.025809 4Cl 4pz -0.056347 0.172556 -0.028867 -0.069891 0.018118 -0.012189 4Cl 4px -0.007442 -0.040455 0.032457 0.090524 -0.141776 0.135978 4Cl 4py 0.065983 -0.025232 0.058004 0.023235 -0.120022 0.019129 4Cl 5pz -0.100619 -0.083440 -0.066914 -0.065329 -0.479781 0.338437 4Cl 5px 0.083756 -0.040238 -0.542583 -0.537939 0.657769 -0.242903 4Cl 5py 0.155850 -0.054657 -0.089514 -0.472948 0.137348 -0.463598 4Cl 1dz2 0.012511 -0.010311 -0.028733 -0.039423 -0.034022 0.023305 4Cl 1dxz 0.025212 -0.024798 0.013808 -0.006389 0.052865 -0.029117 4Cl 1dyz 0.037026 -0.010183 -0.022724 0.017781 0.019839 -0.027481 4Cl 1dx2y2 0.004539 0.011917 0.065940 -0.020454 -0.035796 -0.008973 4Cl 1dxy -0.031751 0.034799 -0.004418 0.049966 -0.022946 0.035989 4Cl 2dz2 0.006872 -0.014563 -0.014496 -0.022146 -0.099096 0.067258 4Cl 2dxz 0.018382 -0.045496 0.039970 -0.011123 0.022230 -0.010176 4Cl 2dyz 0.054749 -0.014788 -0.055687 0.049415 0.003352 -0.011331 4Cl 2dx2y2 0.026762 0.034894 0.084691 -0.069630 -0.010187 -0.011688 4Cl 2dxy -0.014198 0.083608 -0.048167 0.020001 0.003787 0.009042 4Cl 1f0 0.000839 -0.000942 -0.001167 -0.001381 0.004432 -0.003058 4Cl 1f+1 -0.001355 -0.001543 0.000741 0.002704 -0.002429 0.001332 4Cl 1f-1 -0.001322 -0.001145 0.001994 0.000286 -0.001074 0.001041 4Cl 1f+2 -0.002548 -0.000197 0.001726 -0.000605 -0.003035 -0.000046 4Cl 1f-2 -0.001406 0.000124 -0.000358 0.001320 -0.002899 0.003349 4Cl 1f+3 -0.000491 0.000256 -0.002034 0.001562 -0.001998 -0.002617 4Cl 1f-3 -0.004210 -0.003329 0.002403 0.004080 -0.003459 0.002458 5Cl 1s -0.011509 0.002050 -0.006701 0.015111 -0.016691 -0.007995 5Cl 2s -0.008147 0.001717 -0.007044 0.015873 -0.016726 -0.008048 5Cl 3s 0.072575 -0.012705 0.040513 -0.091356 0.101785 0.048724 5Cl 4s -0.188544 0.020696 -0.035751 0.079783 -0.114247 -0.053579 5Cl 5s 0.288158 0.096650 -0.349586 0.803306 -0.710215 -0.345105 5Cl 1pz -0.022072 -0.032587 0.007102 -0.024726 -0.012687 -0.005698 5Cl 1px -0.005487 -0.014449 -0.010857 -0.008024 0.020792 0.025329 5Cl 1py 0.033997 0.011434 -0.017282 -0.005522 -0.025383 0.013629 5Cl 2pz -0.010384 -0.008878 0.003733 -0.010719 -0.009295 -0.004298 5Cl 2px -0.004850 -0.007315 -0.007351 0.000181 0.003949 0.009444 5Cl 2py 0.015953 0.005804 -0.007729 -0.005268 -0.009003 0.008545 5Cl 3pz 0.032555 0.020924 -0.012260 0.033039 0.033997 0.015813 5Cl 3px 0.017789 0.023927 0.026317 -0.005503 -0.005342 -0.027034 5Cl 3py -0.050024 -0.018951 0.024111 0.020172 0.025041 -0.029919 5Cl 4pz 0.052988 0.173591 -0.014567 0.079810 -0.026929 -0.014260 5Cl 4px -0.022881 0.031993 -0.012791 0.092373 -0.159661 -0.112748 5Cl 4py -0.082231 -0.024638 0.052163 -0.034643 0.121545 0.000862 5Cl 5pz 0.103362 -0.082248 -0.033852 0.050220 0.554732 0.266028 5Cl 5px 0.055536 0.049915 0.425998 -0.636213 0.663746 0.129572 5Cl 5py -0.180417 -0.059795 0.005970 0.481111 -0.208030 -0.439145 5Cl 1dz2 -0.009971 -0.008788 -0.021157 0.044003 0.041317 0.019071 5Cl 1dxz 0.020241 0.026036 -0.010345 -0.006218 0.055098 0.018578 5Cl 1dyz -0.043298 -0.011592 -0.025240 -0.010850 -0.025068 -0.025335 5Cl 1dx2y2 -0.012787 0.010534 0.069395 0.007581 0.031457 -0.015450 5Cl 1dxy -0.031241 -0.034940 0.014970 0.048062 -0.027316 -0.031080 5Cl 2dz2 -0.005502 -0.011111 -0.012768 0.024490 0.109744 0.051533 5Cl 2dxz 0.009361 0.048019 -0.036570 -0.002227 0.015772 0.002196 5Cl 2dyz -0.066053 -0.018164 -0.062047 -0.036710 -0.004737 -0.010558 5Cl 2dx2y2 -0.036459 0.031850 0.098970 0.052082 0.007418 -0.013695 5Cl 2dxy -0.015557 -0.083426 0.053151 0.010361 0.002536 -0.009101 5Cl 1f0 -0.000826 -0.000783 -0.000874 0.001838 -0.005094 -0.002433 5Cl 1f+1 -0.000902 0.001584 0.000020 0.002652 -0.001892 -0.000749 5Cl 1f-1 0.001322 -0.001146 0.001924 -0.000611 0.000988 0.000658 5Cl 1f+2 0.002936 -0.000311 0.001691 -0.000032 0.003196 -0.000633 5Cl 1f-2 -0.001234 0.000123 0.000404 0.001452 -0.003643 -0.003009 5Cl 1f+3 -0.000403 -0.000329 0.002399 0.001086 -0.001375 0.002867 5Cl 1f-3 0.003863 -0.003302 0.001551 -0.004451 0.003635 0.001731 60 61 62 63 64 65 0.24244 0.29370 0.29780 0.29847 0.30311 0.32049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.007179 -0.000031 -0.000160 0.000054 0.006005 0.000009 0Fe 2s 0.029564 0.013202 0.000680 -0.000126 -0.017004 -0.000029 0Fe 3s -0.045571 0.022185 -0.000985 0.000508 0.051394 0.000074 0Fe 4s -0.160215 -0.168394 -0.003877 -0.000019 0.037162 0.000090 0Fe 5s 1.540327 3.169321 0.066098 0.002958 -0.443279 -0.000237 0Fe 6s 0.026616 0.094991 -0.005928 0.003033 0.268065 -0.000282 0Fe 1pz -0.050565 -0.015849 -0.000056 -0.000078 -0.013484 -0.000321 0Fe 1px 0.001081 0.000308 0.000222 0.003455 0.000276 -0.013691 0Fe 1py -0.000762 -0.000422 0.003588 -0.000238 -0.000084 0.000343 0Fe 2pz 0.138983 0.043477 0.000164 0.000156 0.037145 0.000863 0Fe 2px -0.002968 -0.000837 -0.000779 -0.012286 -0.000736 0.036528 0Fe 2py 0.002099 0.001180 -0.012643 0.000838 0.000159 -0.000920 0Fe 3pz 0.130144 0.043607 0.000476 0.000450 0.015846 0.000752 0Fe 3px -0.002794 -0.000906 0.000544 0.010089 -0.000477 0.035290 0Fe 3py 0.001879 0.000888 0.009823 -0.000670 0.000499 -0.000862 0Fe 1dz2 0.051330 0.084821 0.001855 -0.000990 -0.002696 -0.000171 0Fe 1dxz -0.001873 -0.002962 -0.001558 -0.028579 0.000242 -0.003002 0Fe 1dyz 0.000338 0.001141 -0.029194 0.002339 -0.000080 0.001569 0Fe 1dx2y2 -0.000726 0.000122 0.021342 -0.000725 0.001025 -0.001361 0Fe 1dxy -0.000036 -0.000057 0.001812 0.022151 -0.000243 0.076817 0Fe 2dz2 0.007079 0.043428 0.000827 -0.000728 0.009927 0.000300 0Fe 2dxz -0.000245 -0.001493 -0.001247 -0.022405 -0.000279 0.009124 0Fe 2dyz -0.000298 0.000303 -0.023046 0.001835 0.000386 0.001244 0Fe 2dx2y2 -0.000469 0.000203 0.016533 -0.000579 0.000988 -0.001595 0Fe 2dxy -0.000029 -0.000051 0.001390 0.017279 -0.000244 0.075044 0Fe 3dz2 0.234752 0.132391 0.004532 0.000741 -0.159806 -0.000867 0Fe 3dxz -0.008631 -0.004898 0.001583 0.043552 0.005649 -0.018389 0Fe 3dyz 0.004747 0.003757 0.042861 -0.004088 -0.004012 -0.003495 0Fe 3dx2y2 0.000009 -0.000523 -0.061410 0.002886 -0.002757 0.004117 0Fe 3dxy -0.000020 0.000179 -0.004311 -0.062770 0.000945 -0.198747 0Fe 4pz -2.696703 -2.078901 -0.057730 0.012755 0.731759 0.001565 0Fe 4px 0.056853 0.041734 0.035277 0.526645 -0.018970 0.016819 0Fe 4py -0.037040 -0.034556 0.525277 -0.033812 0.019739 0.000407 0Fe 4dz2 1.212519 0.305779 0.008492 -0.015278 0.451208 -0.015329 0Fe 4dxz -0.045077 -0.010163 -0.021775 -0.518531 -0.011739 -0.429604 0Fe 4dyz 0.029149 0.019097 -0.500921 0.042552 -0.008954 0.011934 0Fe 4dx2y2 0.007864 -0.003558 0.469154 -0.016422 0.009643 0.007521 0Fe 4dxy -0.001046 -0.001824 0.037001 0.454383 -0.003469 0.096054 0Fe 1f0 0.004660 -0.005321 0.000002 -0.000121 -0.001601 -0.000082 0Fe 1f+1 -0.000254 0.000279 -0.000273 -0.001719 0.000101 -0.001493 0Fe 1f-1 0.000156 -0.000098 -0.001888 -0.000052 -0.000129 -0.000155 0Fe 1f+2 0.000009 0.000101 -0.005026 0.000359 0.000006 0.000153 0Fe 1f-2 -0.000050 -0.000147 -0.000233 -0.005159 -0.000155 -0.005926 0Fe 1f+3 0.000012 0.000042 -0.000130 -0.000070 0.000042 -0.000068 0Fe 1f-3 0.001888 0.006468 0.000015 -0.000060 0.007753 -0.000139 1N 1s 0.043376 -0.009661 -0.000340 0.000091 0.011167 0.000046 1N 2s 0.096157 -0.018657 -0.000666 0.000196 0.022859 0.000100 1N 3s -0.064193 -0.051059 -0.001712 -0.000056 0.020609 -0.000086 1N 4s -0.830614 0.885453 0.027137 -0.002779 -0.559423 -0.001283 1N 5s -2.632047 -1.762129 -0.027218 -0.006916 -0.122232 0.001046 1N 1pz 0.086785 -0.014628 -0.002334 0.002990 0.063658 0.001608 1N 1px -0.002164 -0.000027 0.006888 0.106808 -0.002262 0.062269 1N 1py 0.001585 -0.001272 0.107910 -0.006913 0.003589 -0.001370 1N 2pz 0.050350 -0.086344 -0.008074 0.008063 0.134553 0.003261 1N 2px -0.001632 0.001012 0.020214 0.316565 -0.005519 0.137254 1N 2py 0.001293 -0.005943 0.319608 -0.020567 0.010078 -0.002846 1N 3pz -1.195528 -2.721238 -0.062681 -0.017562 1.131359 -0.008660 1N 3px 0.024494 0.061198 -0.060720 -0.990737 -0.016557 -0.453805 1N 3py -0.010986 -0.011838 -0.994840 0.064284 -0.015145 0.009527 1N 1dz2 0.019554 0.018491 0.000447 -0.000001 -0.006362 0.000016 1N 1dxz -0.000709 -0.000679 -0.000012 -0.000139 0.000228 0.000565 1N 1dyz 0.000344 0.000300 -0.000208 0.000028 -0.000083 -0.000062 1N 1dx2y2 0.000018 -0.000002 0.000769 -0.000030 0.000000 0.000029 1N 1dxy -0.000012 -0.000008 0.000049 0.000732 -0.000002 -0.002067 1N 2dz2 -0.090207 -0.046904 0.000135 -0.001152 0.027677 -0.001256 1N 2dxz 0.003218 0.001659 -0.001227 -0.031350 -0.000607 -0.037135 1N 2dyz -0.001769 -0.000172 -0.029952 0.002640 -0.000751 0.001774 1N 2dx2y2 0.000242 -0.000357 0.032876 -0.001228 0.001001 0.000047 1N 2dxy 0.000052 -0.000104 0.002457 0.032152 -0.000289 0.041090 1N 1f0 0.000106 -0.000736 -0.000293 0.000281 0.003198 0.000057 1N 1f+1 -0.000005 0.000027 0.000376 0.004956 -0.000204 0.001208 1N 1f-1 0.000029 -0.000075 0.005047 -0.000284 0.000202 0.000056 1N 1f+2 0.000012 -0.000017 0.001017 -0.000219 0.000054 -0.000083 1N 1f-2 -0.000018 0.000011 -0.000115 0.001236 -0.000039 0.002367 1N 1f+3 0.000028 -0.000012 0.000025 -0.000054 0.000012 0.000005 1N 1f-3 0.000627 -0.000452 0.000042 0.000029 0.000732 0.000056 2O 1s -0.023912 0.011893 0.000405 -0.000086 -0.012018 -0.000028 2O 2s -0.055799 0.028920 0.000980 -0.000207 -0.028625 -0.000065 2O 3s 0.051645 -0.057372 -0.001657 0.000344 0.042140 0.000101 2O 4s 0.451479 0.055667 -0.000135 0.000427 0.066902 0.000155 2O 5s -0.323836 -1.914803 -0.058300 0.006469 1.004973 0.000866 2O 1pz 0.140821 0.067420 0.001093 0.001269 -0.001767 0.000514 2O 1px -0.003184 -0.001514 0.002936 0.047685 -0.000424 0.017927 2O 1py 0.001767 0.000110 0.048181 -0.003174 0.001385 -0.000433 2O 2pz 0.173692 0.102411 0.000973 0.001490 -0.017371 0.000614 2O 2px -0.004150 -0.002389 0.003887 0.063105 -0.000190 0.029701 2O 2py 0.002476 0.000846 0.064068 -0.004256 0.001631 -0.000791 2O 3pz 0.412629 -0.969460 -0.032720 0.005870 0.688569 0.000697 2O 3px -0.008295 0.022000 0.004692 0.061774 -0.015957 -0.011340 2O 3py 0.003127 -0.014905 0.060962 -0.003731 0.009520 0.000727 2O 1dz2 -0.008487 0.009680 0.000295 0.000035 -0.008368 0.000053 2O 1dxz 0.000321 -0.000384 0.000128 0.002164 0.000306 0.001795 2O 1dyz -0.000147 0.000182 0.002188 -0.000138 -0.000101 -0.000037 2O 1dx2y2 -0.000001 0.000003 0.000098 -0.000054 0.000000 -0.000044 2O 1dxy 0.000003 -0.000005 -0.000040 0.000155 0.000001 0.000277 2O 2dz2 0.007501 -0.028128 -0.001212 0.000149 0.013143 -0.000039 2O 2dxz -0.000354 0.001030 0.000429 0.003439 -0.000497 0.000812 2O 2dyz 0.000193 -0.000449 0.003804 -0.000093 0.000249 0.000060 2O 2dx2y2 0.000073 -0.000072 0.006578 -0.000446 0.000172 -0.000072 2O 2dxy -0.000010 -0.000008 0.000311 0.006681 -0.000065 0.003446 2O 1f0 0.000396 -0.002327 -0.000061 -0.000095 0.001576 -0.000051 2O 1f+1 -0.000035 0.000121 -0.000093 -0.001661 -0.000067 -0.000844 2O 1f-1 0.000021 -0.000009 -0.001636 0.000111 -0.000015 0.000013 2O 1f+2 0.000003 -0.000005 0.000229 0.000047 0.000005 0.000033 2O 1f-2 -0.000002 0.000002 0.000069 0.000160 -0.000001 -0.000143 2O 1f+3 0.000003 -0.000001 0.000006 0.000006 0.000001 -0.000000 2O 1f-3 0.000014 -0.000063 -0.000006 0.000005 0.000023 -0.000004 3Cl 1s 0.003055 -0.002765 0.012157 -0.000718 0.001914 0.000158 3Cl 2s 0.004694 -0.003282 0.006621 -0.000404 -0.000182 0.000104 3Cl 3s -0.017281 0.016637 -0.079220 0.004672 -0.013460 -0.001018 3Cl 4s -0.035271 -0.014750 0.249816 -0.014433 0.071213 0.003065 3Cl 5s 0.416521 -0.081386 -0.018751 -0.000486 -0.094128 -0.004706 3Cl 1pz -0.000787 0.058295 0.034298 -0.003999 -0.025531 0.000301 3Cl 1px -0.000033 -0.000941 -0.006020 -0.084210 0.001235 0.080714 3Cl 1py -0.028855 0.037025 0.036386 -0.001396 0.082064 -0.000995 3Cl 2pz -0.002179 0.010013 0.007041 -0.000774 -0.004592 -0.000006 3Cl 2px 0.000026 -0.000163 -0.001131 -0.015642 0.000228 0.012838 3Cl 2py -0.008606 0.007027 0.007960 -0.000307 0.017926 -0.000128 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1f+3 -0.000118 -0.000152 -0.001621 0.001215 -0.000152 0.003147 4Cl 1f-3 -0.003294 -0.001473 0.000631 0.000866 -0.003087 -0.003438 5Cl 1s 0.002930 -0.002465 -0.005595 0.010763 0.001388 -0.005245 5Cl 2s 0.004571 -0.003087 -0.003044 0.005826 -0.000496 -0.003594 5Cl 3s -0.016511 0.014710 0.036465 -0.070170 -0.010049 0.033695 5Cl 4s -0.036359 -0.009363 -0.115122 0.222085 0.061057 -0.100044 5Cl 5s 0.411714 -0.080736 0.011106 -0.015796 -0.097012 0.175914 5Cl 1pz -0.001728 0.061307 -0.014116 0.031459 -0.025658 0.051360 5Cl 1px -0.024727 0.030243 -0.052965 0.010277 0.070868 0.052234 5Cl 1py 0.014557 -0.015844 -0.056908 -0.049504 -0.041957 0.014512 5Cl 2pz -0.002495 0.010516 -0.002896 0.006369 -0.004569 0.009993 5Cl 2px -0.007275 0.005740 -0.010436 0.002775 0.015520 0.007937 5Cl 2py 0.004255 -0.003024 -0.010272 -0.009617 -0.009008 0.002550 5Cl 3pz 0.009741 -0.014077 0.005138 -0.011079 0.007237 -0.017092 5Cl 3px 0.018137 -0.008528 0.017909 -0.005740 -0.030522 -0.007947 5Cl 3py -0.010644 0.004524 0.016265 0.016368 0.017518 -0.004231 5Cl 4pz -0.012167 -0.437867 0.098315 -0.219764 0.175669 -0.360199 5Cl 4px 0.144279 -0.216527 0.364498 -0.076490 -0.470596 -0.393212 5Cl 4py -0.084549 0.113702 0.388398 0.342272 0.279279 -0.095554 5Cl 5pz -0.109420 0.635447 -0.157613 0.350768 -0.296746 0.525295 5Cl 5px -0.376461 0.315787 -0.498684 0.085689 0.650500 0.488208 5Cl 5py 0.216658 -0.168284 -0.549677 -0.465235 -0.385527 0.139128 5Cl 1dz2 0.067792 0.024427 0.013701 -0.027200 0.021405 -0.015564 5Cl 1dxz 0.006910 0.057432 -0.052002 0.026130 -0.012900 0.032938 5Cl 1dyz -0.004101 -0.031993 -0.044312 -0.052279 0.006463 -0.020715 5Cl 1dx2y2 -0.003847 0.003488 -0.013387 0.014535 0.025744 0.044158 5Cl 1dxy 0.006140 -0.005325 0.012055 -0.029672 -0.044238 0.019123 5Cl 2dz2 0.144721 0.047999 0.039732 -0.081983 0.123631 -0.067589 5Cl 2dxz 0.050669 0.103160 -0.117455 0.029955 -0.023165 0.040065 5Cl 2dyz -0.029451 -0.056719 -0.124529 -0.113362 0.011657 -0.029635 5Cl 2dx2y2 0.022270 0.000804 0.024293 0.050307 0.046317 0.096870 5Cl 2dxy -0.038826 0.000072 0.050434 -0.039770 -0.079639 0.087806 5Cl 1f0 0.000794 0.002764 -0.001517 0.003102 -0.000990 -0.000156 5Cl 1f+1 -0.004094 -0.000446 0.000337 0.001708 -0.003552 0.002052 5Cl 1f-1 0.002418 0.000274 0.001949 0.000121 0.002180 -0.000489 5Cl 1f+2 -0.001798 -0.001299 0.002615 0.001629 -0.000565 0.000396 5Cl 1f-2 0.003190 0.002300 0.001720 0.000305 0.000793 -0.002406 5Cl 1f+3 -0.000002 0.000102 0.001914 0.001095 0.000026 0.002973 5Cl 1f-3 -0.003126 -0.001336 0.000610 -0.000981 -0.003076 0.003390 66 67 68 69 70 71 0.32070 0.33101 0.33120 0.35107 0.37921 0.38944 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000065 0.000014 -0.000029 0.000008 0.003301 0.000002 0Fe 2s -0.000140 -0.000069 0.000209 -0.000034 -0.010593 -0.000005 0Fe 3s 0.000630 0.000074 -0.000033 0.000047 0.026140 0.000024 0Fe 4s -0.000009 0.000471 -0.001532 0.000193 0.022939 0.000105 0Fe 5s -0.002291 -0.007714 0.015303 -0.002326 1.639207 -0.017958 0Fe 6s -0.001011 -0.000886 0.000815 -0.000377 -0.161220 0.000099 0Fe 1pz -0.000301 0.000443 -0.000380 0.000025 0.005440 0.000601 0Fe 1px 0.000281 0.016186 0.002340 0.000038 0.000010 0.021578 0Fe 1py 0.013901 -0.002255 0.016149 0.000024 0.000522 -0.002580 0Fe 2pz 0.000825 -0.001249 0.001093 -0.000078 -0.012819 -0.001805 0Fe 2px -0.000739 -0.045283 -0.006554 -0.000165 -0.000091 -0.063622 0Fe 2py -0.037151 0.006312 -0.045221 -0.000062 -0.001509 0.007601 0Fe 3pz 0.000512 -0.000728 0.000566 0.000013 -0.044154 0.000211 0Fe 3px -0.000778 -0.027538 -0.003932 0.000523 0.000825 -0.008392 0Fe 3py -0.035292 0.003838 -0.027157 -0.000081 -0.000609 0.001069 0Fe 1dz2 0.000400 0.002641 -0.000158 -0.000058 -0.064663 0.002880 0Fe 1dxz -0.001786 0.068885 0.009987 -0.000208 0.002799 0.053959 0Fe 1dyz 0.001934 -0.010110 0.069042 0.000200 -0.000314 -0.006419 0Fe 1dx2y2 -0.076737 -0.001325 -0.003643 -0.000104 0.000198 -0.000995 0Fe 1dxy -0.001492 -0.002418 -0.001679 0.000162 -0.000055 0.000830 0Fe 2dz2 0.000738 0.002673 -0.000534 -0.000029 -0.035706 0.002050 0Fe 2dxz -0.002059 0.067095 0.009792 -0.000019 0.001601 0.040249 0Fe 2dyz -0.010160 -0.009844 0.067285 0.000160 0.000064 -0.004960 0Fe 2dx2y2 -0.074646 -0.001527 -0.002158 -0.000111 0.000018 0.000378 0Fe 2dxy -0.001218 -0.000918 -0.001450 -0.000044 -0.000108 -0.009122 0Fe 3dz2 -0.002715 -0.007457 0.003316 -0.000162 0.085610 -0.003841 0Fe 3dxz 0.005404 -0.167398 -0.023712 -0.000084 -0.003494 -0.076208 0Fe 3dyz 0.021432 0.025027 -0.166541 -0.000325 -0.000049 0.010340 0Fe 3dx2y2 0.198621 -0.000922 0.039897 0.000335 0.001060 -0.006771 0Fe 3dxy 0.003240 0.036811 0.008440 0.000407 0.000524 0.069923 0Fe 4pz 0.008559 0.012515 -0.018385 0.002068 -0.870670 0.014404 0Fe 4px -0.001843 0.196848 0.028733 -0.003111 0.019252 0.149019 0Fe 4py -0.019804 -0.028270 0.198610 0.000327 -0.007120 -0.018088 0Fe 4dz2 -0.005857 -0.010385 0.002998 -0.000193 -0.026316 -0.005767 0Fe 4dxz 0.010203 -0.230450 -0.040755 0.002000 -0.000129 -0.106724 0Fe 4dyz 0.430700 0.030391 -0.247569 0.000063 -0.002655 0.007666 0Fe 4dx2y2 -0.113990 0.045004 -0.289329 -0.000571 -0.005548 0.032616 0Fe 4dxy -0.009889 -0.297556 -0.035892 0.003020 -0.001701 -0.265852 0Fe 1f0 -0.000049 -0.000177 0.000095 -0.000000 -0.009643 0.000057 0Fe 1f+1 0.000255 -0.003247 -0.000303 0.000000 0.000499 -0.000403 0Fe 1f-1 0.001719 0.000621 -0.003018 -0.000013 -0.000296 0.000119 0Fe 1f+2 0.005961 -0.000602 0.005232 -0.000153 0.000049 -0.000284 0Fe 1f-2 0.000038 0.005151 0.000815 -0.000130 0.000027 0.002534 0Fe 1f+3 0.000144 0.000069 0.000134 0.006622 -0.000004 0.000075 0Fe 1f-3 0.000004 0.000147 -0.000072 -0.000036 0.000051 0.000079 1N 1s 0.000127 0.000046 -0.000240 0.000025 0.026329 -0.000194 1N 2s 0.000254 0.000092 -0.000519 0.000047 0.058917 -0.000474 1N 3s 0.000328 0.000099 -0.000732 0.000166 0.044368 0.000599 1N 4s -0.006792 -0.003458 0.015406 -0.002081 -1.181366 0.002835 1N 5s 0.006525 0.007044 -0.008941 0.002642 -0.506046 0.008610 1N 1pz 0.000899 0.000476 -0.001222 0.000075 0.244777 -0.001534 1N 1px -0.001825 0.016261 0.002402 -0.000546 -0.005059 0.035143 1N 1py -0.063670 -0.002591 0.016948 -0.000015 0.003669 -0.004129 1N 2pz 0.002553 0.002144 -0.006665 0.000311 0.954885 -0.001994 1N 2px -0.004109 0.072821 0.010764 -0.001737 -0.019475 0.211008 1N 2py -0.140611 -0.010989 0.075101 0.000015 0.015260 -0.025126 1N 3pz 0.005258 0.000494 -0.012498 0.002321 -2.170584 0.016917 1N 3px 0.013740 -0.337797 -0.049231 0.004632 0.044131 -0.272374 1N 3py 0.461920 0.050653 -0.346777 -0.000104 -0.031563 0.033171 1N 1dz2 -0.000067 0.000127 0.000186 -0.000042 -0.013385 0.000059 1N 1dxz 0.000004 0.005496 0.000786 -0.000009 0.000558 0.002936 1N 1dyz -0.000472 -0.000804 0.005498 0.000010 -0.000224 -0.000335 1N 1dx2y2 0.002043 -0.000061 -0.000340 0.000005 0.000000 -0.000115 1N 1dxy 0.000053 -0.000144 -0.000140 0.000016 0.000012 0.000592 1N 2dz2 -0.000553 -0.001512 0.001821 0.000010 -0.194440 -0.001506 1N 2dxz 0.000290 -0.045153 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-0.000351 -0.001744 72 73 74 75 76 77 0.38954 0.39985 0.40540 0.41026 0.41042 0.41090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000087 -0.006209 -0.000005 -0.000014 0.000018 -0.000033 0Fe 2s -0.000223 0.018596 0.000020 0.000035 -0.000072 0.000115 0Fe 3s 0.000784 -0.051702 -0.000036 -0.000130 0.000126 -0.000239 0Fe 4s 0.000252 -0.063039 -0.000088 -0.000090 0.000426 -0.000385 0Fe 5s 0.023586 2.255477 0.002030 0.005299 -0.012554 0.017823 0Fe 6s -0.003484 0.271395 -0.000194 0.000535 -0.000341 -0.001384 0Fe 1pz 0.000294 -0.044479 -0.000061 0.000542 -0.000105 -0.000148 0Fe 1px -0.002531 0.000872 -0.000200 0.028455 0.002529 -0.000455 0Fe 1py -0.021552 0.000001 0.000015 -0.001060 0.027064 -0.034077 0Fe 2pz -0.000814 0.136195 0.000186 -0.001764 0.000359 0.000430 0Fe 2px 0.007457 -0.002651 0.000678 -0.092100 -0.008183 0.001345 0Fe 2py 0.063513 -0.000048 -0.000047 0.003544 -0.087711 0.107627 0Fe 3pz -0.000774 -0.043725 -0.000065 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2dx2y2 -0.000139 -0.000562 -0.047931 0.099836 -0.047732 -0.004189 1N 2dxy 0.021083 -0.001355 0.097812 0.049737 0.002811 -0.048957 1N 1f0 0.000013 -0.000018 0.000006 0.000166 0.000113 -0.000099 1N 1f+1 0.000026 -0.000006 -0.000242 -0.000070 -0.000026 -0.000082 1N 1f-1 0.000008 0.000003 0.000094 -0.000107 -0.000130 -0.000033 1N 1f+2 -0.000025 0.000027 -0.000611 0.001224 -0.000790 -0.000036 1N 1f-2 0.000423 -0.000002 0.001172 0.000582 0.000046 -0.000774 1N 1f+3 0.000024 -0.001276 0.000014 0.000054 -0.000024 -0.000093 1N 1f-3 0.000008 0.000007 0.000044 -0.000051 0.000120 -0.000006 2O 1s 0.000035 -0.000005 0.000011 0.000034 -0.000032 -0.000026 2O 2s 0.000090 -0.000014 0.000024 0.000102 -0.000023 -0.000059 2O 3s -0.000208 0.000056 0.000013 -0.000722 -0.000976 0.000131 2O 4s -0.000333 -0.000088 -0.000640 0.002601 0.006619 0.000420 2O 5s 0.003406 -0.000231 0.001867 -0.002946 -0.022674 -0.004456 2O 1pz -0.000791 0.000037 0.001712 -0.000705 -0.000240 -0.002643 2O 1px 0.008887 -0.000795 0.063337 0.031182 0.007795 -0.118438 2O 1py -0.000553 -0.000257 -0.032448 0.063868 -0.118358 -0.007984 2O 2pz -0.000483 -0.000141 0.004356 0.000891 0.001891 -0.006947 2O 2px 0.034519 -0.001906 0.158489 0.078102 0.017887 -0.272308 2O 2py -0.001897 -0.000707 -0.081220 0.160062 -0.272368 -0.018371 2O 3pz -0.001890 -0.000154 -0.015454 0.002251 -0.011096 0.018511 2O 3px -0.179406 0.006313 -0.572847 -0.282846 -0.060509 0.924866 2O 3py 0.009241 0.002798 0.293085 -0.577981 0.926841 0.062495 2O 1dz2 0.000083 0.000002 0.000205 -0.000029 0.000102 -0.000096 2O 1dxz 0.001962 -0.000059 0.004432 0.002213 0.000212 -0.003419 2O 1dyz -0.000098 -0.000026 -0.002251 0.004477 -0.003443 -0.000246 2O 1dx2y2 -0.000047 0.000000 -0.000180 0.000118 -0.000215 0.000057 2O 1dxy 0.000126 -0.000004 0.000327 0.000036 0.000098 -0.000296 2O 2dz2 0.000167 -0.000071 0.000320 0.000758 0.000859 -0.000208 2O 2dxz -0.000967 -0.000106 0.006052 0.003702 -0.000304 0.001801 2O 2dyz 0.000117 -0.000056 -0.003004 0.007364 0.001673 -0.000077 2O 2dx2y2 -0.000110 -0.000127 -0.011750 0.023378 -0.006901 -0.000655 2O 2dxy 0.002769 -0.000302 0.023765 0.011526 0.000358 -0.007016 2O 1f0 -0.000015 -0.000006 -0.000043 0.000072 0.000003 0.000073 2O 1f+1 -0.000343 0.000008 -0.000711 -0.000331 -0.000136 0.002092 2O 1f-1 0.000017 0.000001 0.000365 -0.000666 0.002090 0.000143 2O 1f+2 0.000012 -0.000003 -0.000255 0.000574 -0.000015 -0.000075 2O 1f-2 -0.000035 -0.000006 0.000520 0.000287 -0.000082 0.000061 2O 1f+3 0.000000 -0.000037 0.000003 0.000019 -0.000000 -0.000003 2O 1f-3 -0.000001 0.000000 0.000019 -0.000002 0.000002 0.000002 3Cl 1s 0.000788 -0.000043 -0.001994 0.004053 0.013668 0.000954 3Cl 2s 0.000460 -0.000041 -0.002312 0.004670 0.008591 0.000589 3Cl 3s -0.005156 0.000276 0.012288 -0.025005 -0.090179 -0.006301 3Cl 4s 0.016358 -0.000487 -0.004837 0.011084 0.299167 0.021234 3Cl 5s -0.012559 -0.002578 -0.250629 0.499830 -0.260625 -0.020985 3Cl 1pz -0.002004 -0.001440 -0.002454 0.003615 -0.037326 -0.001708 3Cl 1px -0.000613 -0.070848 -0.019838 -0.010122 -0.001715 0.037776 3Cl 1py -0.001096 -0.000340 -0.027275 0.054891 0.045665 0.002837 3Cl 2pz -0.000506 -0.000353 -0.000398 0.000527 -0.005407 -0.000196 3Cl 2px -0.000040 -0.017194 -0.004032 -0.002062 -0.000368 0.007355 3Cl 2py -0.000278 -0.000094 -0.006551 0.013191 0.015577 0.001006 3Cl 3pz 0.001254 0.000886 0.000507 -0.000455 0.007677 0.000146 3Cl 3px -0.000357 0.043010 0.008105 0.004160 0.000836 -0.015441 3Cl 3py 0.000702 0.000254 0.015736 -0.031756 -0.047517 -0.003124 3Cl 4pz 0.012755 0.009532 0.020538 -0.031324 0.295552 0.013977 3Cl 4px 0.009245 0.469526 0.152546 0.077689 0.012600 -0.283931 3Cl 4py 0.007108 0.002235 0.192916 -0.387820 -0.257953 -0.015447 3Cl 5pz -0.017030 -0.012203 0.032750 -0.089850 -0.411232 -0.017174 3Cl 5px -0.045096 -0.645947 -0.432789 -0.215289 -0.022518 0.484878 3Cl 5py -0.011509 -0.002047 -0.173063 0.349958 0.348931 0.021296 3Cl 1dz2 -0.008986 -0.001434 -0.031717 0.078008 0.111577 0.005452 3Cl 1dxz -0.098386 -0.023261 0.148400 0.070420 -0.001009 -0.047863 3Cl 1dyz 0.006026 0.002841 -0.004749 0.006678 0.089072 0.003737 3Cl 1dx2y2 0.000995 0.000944 -0.002520 -0.003585 0.005490 0.000761 3Cl 1dxy -0.021863 0.142906 -0.044349 -0.021767 0.006244 -0.116153 3Cl 2dz2 -0.026392 -0.003775 -0.092063 0.223319 0.240561 0.011153 3Cl 2dxz -0.279687 -0.055799 0.403255 0.191195 -0.001641 -0.115013 3Cl 2dyz 0.018362 0.006879 -0.010381 0.015559 0.196220 0.007722 3Cl 2dx2y2 0.002087 0.002132 -0.010496 -0.001594 0.010858 0.001547 3Cl 2dxy -0.039642 0.347841 -0.067928 -0.033080 0.015603 -0.287498 3Cl 1f0 0.000259 -0.000106 0.000926 -0.001240 0.001562 -0.000041 3Cl 1f+1 0.001501 -0.002383 0.004673 0.002281 0.000070 -0.002830 3Cl 1f-1 0.000074 -0.000067 0.000439 -0.000796 0.005697 0.000344 3Cl 1f+2 0.000199 0.000053 0.001367 -0.002542 -0.001049 0.000128 3Cl 1f-2 -0.000020 -0.002314 0.000500 0.000183 -0.000161 -0.001448 3Cl 1f+3 -0.001572 0.000825 -0.009316 -0.004711 0.000260 -0.003269 3Cl 1f-3 -0.000131 -0.000084 -0.001651 0.003494 0.002728 0.000155 4Cl 1s 0.013786 0.000155 -0.002409 -0.003764 -0.005743 -0.012016 4Cl 2s 0.008102 0.000125 -0.002833 -0.004333 -0.003598 -0.007529 4Cl 3s -0.090224 -0.000993 0.014817 0.023218 0.037898 0.079296 4Cl 4s 0.285608 0.002100 -0.004588 -0.010029 -0.126170 -0.263875 4Cl 5s -0.214582 0.006476 -0.311540 -0.465881 0.112097 0.234750 4Cl 1pz -0.037742 0.001347 -0.002476 -0.003145 0.015308 0.033837 4Cl 1px 0.015977 0.034508 0.020859 0.050932 0.000289 0.043437 4Cl 1py 0.008761 -0.062184 0.031926 0.014640 0.040020 0.006275 4Cl 2pz -0.009573 0.000313 -0.000483 -0.000470 0.002194 0.004930 4Cl 2px 0.004239 0.008341 0.005296 0.012079 0.002635 0.013650 4Cl 2py 0.002326 -0.015182 0.006958 0.003916 0.009287 0.004095 4Cl 3pz 0.023767 -0.000751 0.000773 0.000393 -0.003084 -0.007141 4Cl 3px -0.010825 -0.020877 -0.013385 -0.028633 -0.011143 -0.040188 4Cl 3py -0.005661 0.037997 -0.015374 -0.010230 -0.022788 -0.015041 4Cl 4pz 0.238988 -0.009168 0.020547 0.027377 -0.121104 -0.267395 4Cl 4px -0.102083 -0.228523 -0.142048 -0.363166 0.029799 -0.260334 4Cl 4py -0.059252 0.411971 -0.236243 -0.097043 -0.281829 -0.010003 4Cl 5pz -0.307650 0.011162 0.049589 0.088116 0.165046 0.373187 4Cl 5px 0.160731 0.318420 -0.006102 0.418069 -0.081150 0.377990 4Cl 5py 0.114054 -0.567259 0.447608 -0.067508 0.461574 -0.021932 4Cl 1dz2 -0.103831 0.002047 -0.042517 -0.074485 -0.047916 -0.100848 4Cl 1dxz -0.123464 0.012574 0.074809 -0.038224 0.052093 0.061198 4Cl 1dyz -0.013313 -0.016961 -0.117878 0.080310 -0.019568 0.055097 4Cl 1dx2y2 0.016544 0.122695 0.039277 -0.025026 -0.089021 0.046408 4Cl 1dxy 0.001145 -0.070581 -0.020569 0.010698 0.057337 -0.020325 4Cl 2dz2 -0.311116 0.005346 -0.122274 -0.212476 -0.104286 -0.218595 4Cl 2dxz -0.361487 0.029599 0.199802 -0.104371 0.117792 0.133346 4Cl 2dyz -0.044911 -0.039231 -0.321077 0.216372 -0.050587 0.125001 4Cl 2dx2y2 0.043185 0.298248 0.066130 -0.036226 -0.219695 0.114382 4Cl 2dxy 0.020466 -0.171895 -0.027071 0.018735 0.141608 -0.052003 4Cl 1f0 0.003313 0.000105 0.001066 0.001131 -0.000424 -0.001305 4Cl 1f+1 -0.000841 0.001010 0.001707 -0.002150 0.003323 0.003691 4Cl 1f-1 -0.001495 -0.001930 -0.004335 0.002056 -0.001134 0.003401 4Cl 1f+2 -0.001719 -0.001939 -0.001210 -0.001052 -0.001315 -0.000250 4Cl 1f-2 -0.003168 0.001263 -0.001175 -0.002161 0.000361 -0.001098 4Cl 1f+3 0.000670 0.000733 0.008647 -0.005713 -0.003001 0.001544 4Cl 1f-3 -0.002366 0.000055 -0.002169 -0.003157 -0.001218 -0.002569 5Cl 1s -0.014576 -0.000099 0.004387 -0.000287 -0.007294 0.011172 5Cl 2s -0.008573 -0.000077 0.005118 -0.000318 -0.004583 0.007016 5Cl 3s 0.095391 0.000638 -0.027014 0.001782 0.048127 -0.073718 5Cl 4s -0.301879 -0.001371 0.009421 -0.001152 -0.159780 0.244874 5Cl 5s 0.226405 -0.004130 0.559883 -0.032864 0.138773 -0.215121 5Cl 1pz 0.040457 0.000071 0.006374 -0.000543 0.019422 -0.029486 5Cl 1px 0.015231 0.035192 0.052538 -0.013384 -0.006913 0.044563 5Cl 1py -0.009170 0.061897 -0.031186 -0.015965 0.040836 -0.000932 5Cl 2pz 0.010269 0.000011 0.001161 -0.000020 0.002643 -0.004043 5Cl 2px 0.004056 0.008515 0.012679 -0.002866 -0.004555 0.013409 5Cl 2py -0.002479 0.015082 -0.007347 -0.003058 0.009809 -0.002809 5Cl 3pz -0.025439 -0.000060 -0.001884 -0.000166 -0.003313 0.005094 5Cl 3px -0.010376 -0.021307 -0.030573 0.006110 0.016581 -0.038714 5Cl 3py 0.006082 -0.037697 0.017461 0.005809 -0.024716 0.011862 5Cl 4pz -0.256608 -0.000271 -0.051420 0.005014 -0.155448 0.236267 5Cl 4px -0.097649 -0.233192 -0.370546 0.101125 0.011828 -0.274182 5Cl 4py 0.061496 -0.410422 0.221885 0.125122 -0.283183 -0.027484 5Cl 5pz 0.332037 0.001051 -0.084402 0.002546 0.215593 -0.330121 5Cl 5px 0.158627 0.324924 0.330092 -0.252078 0.022307 0.402596 5Cl 5py -0.116109 0.567704 -0.218372 -0.390234 0.458398 0.085621 5Cl 1dz2 0.099648 -0.000712 0.085658 -0.004094 -0.066009 0.097198 5Cl 1dxz -0.132921 0.006849 0.007708 0.082002 -0.058760 0.043172 5Cl 1dyz 0.023978 0.012601 0.006711 0.141210 -0.014309 -0.059496 5Cl 1dx2y2 -0.010259 -0.122897 -0.003352 -0.052161 -0.080303 -0.059793 5Cl 1dxy 0.001916 -0.069862 -0.003744 -0.029539 -0.053240 -0.025027 5Cl 2dz2 0.299509 -0.001983 0.244965 -0.012528 -0.144239 0.210715 5Cl 2dxz -0.390195 0.015468 0.017904 0.222247 -0.133415 0.092784 5Cl 2dyz 0.076121 0.027926 0.020133 0.383686 -0.039092 -0.136685 5Cl 2dx2y2 -0.026418 -0.298859 -0.009965 -0.089023 -0.198665 -0.147236 5Cl 2dxy 0.021963 -0.170206 -0.001389 -0.051061 -0.131182 -0.064379 5Cl 1f0 -0.003634 0.000009 -0.001684 0.000106 -0.000962 0.001519 5Cl 1f+1 -0.000459 0.001109 -0.000387 0.002692 -0.003821 0.003059 5Cl 1f-1 0.001208 0.001930 0.000781 0.004679 -0.000689 -0.003652 5Cl 1f+2 0.001824 0.001870 0.001490 -0.000332 -0.001172 -0.000301 5Cl 1f-2 -0.003549 0.001126 -0.002763 0.000086 -0.000029 -0.001074 5Cl 1f+3 0.000636 0.000736 0.000736 0.010375 0.002689 0.001862 5Cl 1f-3 0.002316 0.000000 0.003659 -0.000249 -0.001619 0.002312 84 85 86 87 88 89 0.54791 0.57138 0.59961 0.60013 0.62429 0.68710 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000551 0.005647 0.000051 -0.000019 -0.003392 0.000130 0Fe 2s -0.001925 -0.039072 -0.000259 0.000090 0.011057 -0.000405 0Fe 3s 0.003995 0.009004 0.000246 -0.000098 -0.026976 0.001067 0Fe 4s -0.003088 0.294335 0.001742 -0.000543 -0.057247 0.001954 0Fe 5s 0.622486 -0.518612 -0.010150 0.007259 1.192692 -0.029057 0Fe 6s 0.972123 1.306900 0.008970 -0.003072 -0.327049 -0.000298 0Fe 1pz -0.024343 0.026773 0.000501 0.001019 0.046383 0.000504 0Fe 1px 0.000559 -0.000477 -0.004771 0.045023 -0.000983 0.001420 0Fe 1py -0.000234 0.000863 -0.044981 -0.004732 0.000462 -0.005646 0Fe 2pz 0.065840 -0.082361 -0.001466 -0.002965 -0.134230 -0.001454 0Fe 2px -0.001514 0.001475 0.013935 -0.131532 0.002845 -0.003464 0Fe 2py 0.000690 -0.002634 0.131372 0.013820 -0.001317 0.013871 0Fe 3pz 0.092425 -0.003504 -0.000706 -0.001575 -0.086083 -0.001032 0Fe 3px -0.002079 0.000020 0.006670 -0.062667 0.001847 -0.010770 0Fe 3py 0.000379 -0.000170 0.062973 0.006640 -0.001127 0.041647 0Fe 1dz2 0.082400 -0.003753 0.001147 0.002765 -0.061349 -0.001900 0Fe 1dxz -0.002859 0.000119 -0.007566 0.079510 0.002319 0.001157 0Fe 1dyz 0.001673 0.000844 -0.078284 -0.009048 -0.001376 0.005120 0Fe 1dx2y2 -0.000449 -0.000147 0.040300 0.002464 -0.000207 0.079449 0Fe 1dxy -0.000109 -0.000101 0.005231 -0.037191 0.000218 -0.021148 0Fe 2dz2 0.059070 -0.024365 0.000953 0.002389 -0.033566 -0.003082 0Fe 2dxz -0.002028 0.000872 -0.007060 0.070247 0.001402 -0.011186 0Fe 2dyz 0.000805 0.000107 -0.069081 -0.007572 -0.001142 0.052386 0Fe 2dx2y2 -0.000336 -0.000164 0.019653 0.000518 0.000019 0.070998 0Fe 2dxy -0.000026 -0.000029 0.003017 -0.016712 0.000199 -0.020060 0Fe 3dz2 -0.067149 0.175380 -0.002584 -0.007188 0.076094 0.010893 0Fe 3dxz 0.002122 -0.006444 0.022534 -0.210421 -0.003548 0.066753 0Fe 3dyz 0.000472 0.002759 0.207392 0.021297 0.003807 -0.287519 0Fe 3dx2y2 0.000762 0.000729 0.000046 0.004505 -0.000135 -0.226143 0Fe 3dxy -0.000228 -0.000031 -0.003416 -0.008480 -0.000532 0.066682 0Fe 4pz -1.865887 -0.697453 0.012329 0.028099 0.436122 0.039452 0Fe 4px 0.041112 0.016183 -0.136772 1.295057 -0.010140 0.216302 0Fe 4py -0.017471 -0.000049 -1.298604 -0.137259 0.008165 -0.839172 0Fe 4dz2 1.714966 -0.392315 -0.011532 -0.022244 0.506374 -0.071864 0Fe 4dxz -0.063370 0.013043 0.039899 -0.480386 -0.013841 -0.605844 0Fe 4dyz 0.028208 -0.014245 0.487910 0.062803 -0.007012 2.473755 0Fe 4dx2y2 -0.001441 0.001303 -0.432943 -0.033580 -0.004454 1.107264 0Fe 4dxy 0.001275 -0.000037 -0.051667 0.425380 0.001316 -0.352956 0Fe 1f0 0.002601 -0.012575 -0.000000 0.000130 -0.003126 0.000196 0Fe 1f+1 -0.000131 0.000663 -0.000191 0.002448 0.000149 0.001134 0Fe 1f-1 0.000123 -0.000282 -0.002427 -0.000324 -0.000051 -0.004719 0Fe 1f+2 0.000068 0.000025 0.002038 0.000125 0.000016 -0.001606 0Fe 1f-2 -0.000166 -0.000124 0.000261 -0.001877 -0.000004 0.000597 0Fe 1f+3 0.000034 0.000028 0.000060 -0.000034 -0.000001 -0.000031 0Fe 1f-3 0.005895 0.005026 0.000008 -0.000065 0.000219 0.000089 1N 1s -0.005651 -0.026368 -0.000092 0.000029 -0.018143 -0.000026 1N 2s -0.009538 -0.057881 -0.000188 0.000082 -0.043593 -0.000139 1N 3s -0.061229 0.038220 0.000016 -0.000675 0.132829 0.000718 1N 4s 0.642804 0.903060 0.003561 0.002735 0.099918 -0.001785 1N 5s -3.202764 -1.503193 -0.004758 0.006289 -1.399269 0.032094 1N 1pz -0.138291 0.109962 0.001858 0.003222 0.103420 0.003671 1N 1px 0.003194 -0.002213 -0.013072 0.122632 -0.002094 0.016285 1N 1py -0.002444 -0.000036 -0.122291 -0.012734 0.001548 -0.062114 1N 2pz -0.252627 0.289122 0.005136 0.007552 0.450300 0.001884 1N 2px 0.006112 -0.005607 -0.040061 0.379839 -0.010202 0.092962 1N 2py -0.003433 0.003074 -0.381710 -0.040212 0.007672 -0.360064 1N 3pz -0.643010 -1.455035 -0.020068 -0.054668 -0.770893 -0.018798 1N 3px 0.010381 0.027928 0.219411 -2.084786 0.018622 -0.587366 1N 3py -0.007374 -0.020379 2.097270 0.221501 -0.023117 2.274450 1N 1dz2 0.006982 -0.001312 0.000077 0.000138 -0.007872 0.000062 1N 1dxz -0.000250 0.000043 -0.000207 0.001943 0.000299 0.000017 1N 1dyz 0.000178 0.000053 -0.001923 -0.000215 -0.000173 0.000268 1N 1dx2y2 -0.000024 0.000004 0.000394 0.000023 -0.000005 0.002298 1N 1dxy -0.000005 0.000002 0.000079 -0.000336 0.000010 -0.000582 1N 2dz2 -0.020718 0.006293 0.001891 0.005877 -0.103954 0.004503 1N 2dxz 0.000859 -0.000032 -0.015413 0.127368 0.004057 0.022434 1N 2dyz -0.000421 0.001155 -0.130077 -0.011738 -0.001846 -0.074747 1N 2dx2y2 0.000330 0.000403 -0.087524 -0.011241 -0.000716 0.124151 1N 2dxy 0.000321 -0.000036 -0.006161 0.090095 0.000020 -0.030791 1N 1f0 -0.005167 0.007869 0.000114 0.000015 0.019368 -0.000027 1N 1f+1 0.000289 -0.000421 -0.000308 0.002636 -0.001081 0.001827 1N 1f-1 -0.000115 0.000227 -0.002666 -0.000275 0.000604 -0.007359 1N 1f+2 0.000020 0.000011 -0.000463 -0.000118 0.000041 -0.001738 1N 1f-2 -0.000022 -0.000012 0.000061 0.000517 -0.000073 0.000796 1N 1f+3 0.000010 -0.000037 -0.000008 -0.000125 -0.000015 -0.000036 1N 1f-3 0.001090 0.000286 -0.000122 -0.000015 0.001944 -0.000009 2O 1s -0.003327 -0.004425 -0.000045 -0.000067 0.008609 -0.000186 2O 2s -0.006519 -0.009631 -0.000111 -0.000153 0.020503 -0.000458 2O 3s -0.008074 -0.006560 0.000148 0.000224 -0.045457 0.001214 2O 4s 0.203213 0.178468 0.000946 0.001617 -0.137148 0.001039 2O 5s -0.429862 -0.734428 0.001077 -0.010287 0.566978 -0.003358 2O 1pz -0.076262 -0.011537 -0.000198 -0.000874 -0.018917 0.002353 2O 1px 0.001670 0.000234 0.005747 -0.053455 0.000170 0.013579 2O 1py -0.000088 0.000743 0.052967 0.005420 0.000221 -0.053292 2O 2pz -0.154258 -0.016906 -0.001206 -0.005518 0.141557 -0.000514 2O 2px 0.003199 0.000133 0.021757 -0.204089 -0.003692 0.008720 2O 2py -0.000176 0.001312 0.203384 0.021087 0.002223 -0.034951 2O 3pz -0.028788 0.080433 0.011641 0.024250 0.452748 0.002056 2O 3px 0.002284 0.000214 -0.126845 1.198316 -0.008907 0.120000 2O 3py -0.004617 -0.000764 -1.198665 -0.125696 0.007090 -0.460886 2O 1dz2 0.007619 -0.002349 -0.000130 -0.000290 -0.008412 -0.000070 2O 1dxz -0.000307 0.000078 0.000819 -0.007813 0.000323 -0.000943 2O 1dyz 0.000171 -0.000082 0.007824 0.000831 -0.000189 0.003638 2O 1dx2y2 0.000006 0.000001 -0.000416 0.000134 -0.000004 -0.000093 2O 1dxy -0.000003 0.000002 -0.000194 0.000185 0.000004 -0.000074 2O 2dz2 0.014424 0.013289 -0.000506 -0.002036 0.049076 -0.001959 2O 2dxz -0.000627 -0.000546 0.003511 -0.037320 -0.001966 -0.001812 2O 2dyz 0.000317 0.000173 0.036594 0.004273 0.001069 0.011911 2O 2dx2y2 -0.000005 0.000091 -0.019876 -0.001041 -0.000167 0.046849 2O 2dxy 0.000056 -0.000009 -0.002756 0.018812 -0.000011 -0.012775 2O 1f0 -0.001056 0.003493 0.000075 0.000083 0.007405 -0.000162 2O 1f+1 0.000055 -0.000189 -0.000267 0.002414 -0.000399 0.000168 2O 1f-1 -0.000052 0.000096 -0.002412 -0.000240 0.000216 -0.000378 2O 1f+2 -0.000003 0.000004 -0.000271 -0.000108 0.000002 0.001376 2O 1f-2 0.000001 -0.000004 0.000046 0.000384 -0.000008 -0.000348 2O 1f+3 0.000002 0.000001 -0.000007 0.000002 -0.000002 0.000032 2O 1f-3 0.000069 0.000014 0.000003 0.000010 0.000064 -0.000027 3Cl 1s 0.010788 0.016144 0.015682 0.001569 -0.012144 -0.008397 3Cl 2s 0.007270 0.009321 0.010495 0.001048 -0.007930 -0.004835 3Cl 3s -0.070792 -0.107428 -0.103623 -0.010372 0.080563 0.056585 3Cl 4s 0.206261 0.377904 0.327741 0.032909 -0.262944 -0.213089 3Cl 5s 0.062359 -0.478264 -0.288221 -0.030452 0.220471 0.128393 3Cl 1pz -0.027959 -0.008257 0.023362 0.002140 -0.024579 -0.026279 3Cl 1px 0.000559 0.000151 0.000707 -0.011488 0.000458 0.007410 3Cl 1py 0.013266 -0.019433 0.024391 0.002493 -0.009235 -0.003535 3Cl 2pz -0.005073 0.001054 0.007052 0.000753 -0.001321 -0.001646 3Cl 2px 0.000117 -0.000024 -0.000328 0.001913 0.000001 0.000291 3Cl 2py 0.003404 -0.002972 0.010511 0.001065 -0.006974 -0.004551 3Cl 3pz 0.010254 -0.008064 -0.021657 -0.002486 -0.004744 -0.004639 3Cl 3px -0.000272 0.000160 0.001796 -0.013690 0.000180 0.001783 3Cl 3py -0.008745 0.003217 -0.035492 -0.003582 0.027362 0.018802 3Cl 4pz 0.215881 0.098745 -0.133887 -0.010332 0.244192 0.293242 3Cl 4px -0.004126 -0.001769 -0.013134 0.155495 -0.004804 -0.079611 3Cl 4py -0.090575 0.185378 -0.111489 -0.011553 -0.008732 -0.020845 3Cl 5pz -0.556305 -0.105341 0.027882 -0.006496 -0.498822 -1.206086 3Cl 5px 0.010113 0.001437 0.045003 -0.446596 0.009644 0.284381 3Cl 5py -0.016541 -0.430193 0.002609 0.001789 0.197498 0.159322 3Cl 1dz2 -0.115578 0.033286 -0.068937 -0.003063 0.084837 0.101717 3Cl 1dxz 0.005500 -0.003616 -0.008063 0.101257 -0.000862 0.016613 3Cl 1dyz 0.091255 0.077979 0.056419 0.007912 0.118040 0.123431 3Cl 1dx2y2 0.033210 -0.129827 -0.022425 -0.003886 0.104884 -0.022968 3Cl 1dxy -0.001785 -0.000971 -0.012990 0.115938 -0.002778 -0.040155 3Cl 2dz2 -0.309877 0.031255 -0.130364 -0.003376 0.203759 0.282380 3Cl 2dxz 0.014228 -0.008016 -0.021968 0.251741 -0.001921 0.030418 3Cl 2dyz 0.240515 0.182179 0.203694 0.026604 0.245962 0.355178 3Cl 2dx2y2 0.066764 -0.359165 -0.080099 -0.012060 0.260931 -0.047604 3Cl 2dxy -0.004594 -0.001959 -0.035643 0.307435 -0.005852 -0.097688 3Cl 1f0 0.000410 0.004218 -0.009464 -0.001014 -0.003044 0.001434 3Cl 1f+1 0.000051 -0.000232 0.000591 -0.000756 -0.000081 0.000809 3Cl 1f-1 -0.009153 0.010340 -0.003410 -0.000014 0.009216 -0.009562 3Cl 1f+2 0.002494 -0.001700 0.000315 0.000005 -0.007063 0.007042 3Cl 1f-2 0.000406 -0.000340 -0.000784 0.009139 -0.000130 0.004469 3Cl 1f+3 0.000020 -0.000017 -0.000391 0.003743 -0.000233 0.001720 3Cl 1f-3 -0.003622 0.000524 -0.000894 0.000110 -0.006957 0.005072 4Cl 1s 0.011021 0.016556 -0.009050 0.012602 -0.012158 0.002323 4Cl 2s 0.007436 0.009574 -0.006084 0.008464 -0.007954 0.001337 4Cl 3s -0.072324 -0.110155 0.059778 -0.083256 0.080640 -0.015648 4Cl 4s 0.211021 0.387008 -0.188247 0.262720 -0.262837 0.058550 4Cl 5s 0.057843 -0.486511 0.162443 -0.228586 0.217039 -0.033230 4Cl 1pz -0.028507 -0.008892 -0.014185 0.019236 -0.024754 0.007724 4Cl 1px -0.011482 0.016432 0.008136 -0.020932 0.008452 0.012331 4Cl 1py -0.007441 0.008551 0.015103 -0.003701 0.004525 -0.023408 4Cl 2pz -0.005238 0.000880 -0.004209 0.005802 -0.001198 0.000395 4Cl 2px -0.002898 0.002423 0.006215 -0.006873 0.006242 -0.000518 4Cl 2py -0.001810 0.001231 0.001654 -0.005083 0.003516 -0.001730 4Cl 3pz 0.010681 -0.007633 0.012802 -0.017797 -0.005123 0.001636 4Cl 3px 0.007489 -0.002245 -0.023780 0.021125 -0.024319 0.007299 4Cl 3py 0.004633 -0.000863 -0.000555 0.020958 -0.013973 -0.002178 4Cl 4pz 0.219907 0.103522 0.082816 -0.110455 0.246438 -0.086056 4Cl 4px 0.078060 -0.158872 0.003102 0.126611 0.004973 -0.144585 4Cl 4py 0.051087 -0.084788 -0.141367 -0.036029 0.006393 0.240798 4Cl 5pz -0.566825 -0.116120 -0.025603 0.027145 -0.507601 0.349454 4Cl 5px 0.017879 0.371046 -0.174291 -0.134133 -0.169414 0.532037 4Cl 5py -0.003226 0.204120 0.313646 0.227609 -0.102503 -0.837690 4Cl 1dz2 -0.114985 0.033939 0.043545 -0.054233 0.085803 -0.024887 4Cl 1dxz -0.078351 -0.071986 0.068053 -0.009266 -0.103447 0.069870 4Cl 1dyz -0.050460 -0.035825 -0.056089 -0.076307 -0.057913 -0.050435 4Cl 1dx2y2 -0.014520 0.067313 -0.086747 -0.049084 -0.051335 0.121109 4Cl 1dxy -0.029169 0.110703 0.038387 0.050299 -0.091333 -0.076712 4Cl 2dz2 -0.307519 0.033576 0.083512 -0.101251 0.206296 -0.070962 4Cl 2dxz -0.207108 -0.168460 0.201362 -0.068228 -0.216889 0.165541 4Cl 2dyz -0.132952 -0.084514 -0.121687 -0.213892 -0.121254 -0.085685 4Cl 2dx2y2 -0.028304 0.185857 -0.236941 -0.120643 -0.128841 0.293069 4Cl 2dxy -0.058942 0.308071 0.091219 0.147363 -0.226838 -0.183390 4Cl 1f0 0.000404 0.004049 0.005609 -0.007790 -0.002850 -0.000526 4Cl 1f+1 0.008108 -0.009132 -0.002474 0.002242 -0.007987 -0.001591 4Cl 1f-1 0.004463 -0.004910 -0.000433 0.001303 -0.004522 -0.003882 4Cl 1f+2 -0.001459 0.001291 -0.006317 -0.004643 0.003575 -0.012850 4Cl 1f-2 -0.001972 0.001272 0.003913 0.002688 0.005826 0.010269 4Cl 1f+3 -0.000168 0.000091 -0.002982 -0.002358 0.000225 -0.005947 4Cl 1f-3 -0.003775 0.000698 0.000805 -0.000612 -0.006924 -0.001183 5Cl 1s 0.010971 0.016502 -0.006252 -0.014269 -0.012174 0.006185 5Cl 2s 0.007412 0.009542 -0.004195 -0.009587 -0.007965 0.003575 5Cl 3s -0.071991 -0.109794 0.041301 0.094263 0.080749 -0.041662 5Cl 4s 0.209833 0.385859 -0.130249 -0.297424 -0.263062 0.155996 5Cl 5s 0.059665 -0.485608 0.114179 0.258394 0.215794 -0.090161 5Cl 1pz -0.027974 -0.009527 -0.009994 -0.022455 -0.025215 0.019208 5Cl 1px 0.012644 -0.016161 -0.003115 -0.021183 -0.007384 -0.008042 5Cl 1py -0.007502 0.008692 0.013988 0.006877 0.004556 -0.017987 5Cl 2pz -0.005107 0.000745 -0.003109 -0.006793 -0.001423 0.001268 5Cl 2px 0.003107 -0.002497 -0.004537 -0.007697 -0.006218 0.002485 5Cl 2py -0.001766 0.001302 0.000584 0.005321 0.003566 -0.002422 5Cl 3pz 0.010292 -0.007451 0.009649 0.020941 -0.004237 0.002952 5Cl 3px -0.007903 0.002687 0.018540 0.024627 0.024567 -0.014241 5Cl 3py 0.004479 -0.001063 0.003700 -0.020673 -0.014125 0.003186 5Cl 4pz 0.216515 0.109668 0.056365 0.128492 0.247426 -0.212052 5Cl 4px -0.087111 0.154996 -0.032534 0.117681 -0.015344 0.122846 5Cl 4py 0.051877 -0.085671 -0.145249 0.005319 0.006469 0.170332 5Cl 5pz -0.567491 -0.130275 -0.009949 -0.030851 -0.504049 0.865972 5Cl 5px 0.006007 -0.366319 0.199679 -0.093879 0.190882 -0.496460 5Cl 5py -0.004607 0.205937 0.352777 -0.157969 -0.104397 -0.566807 5Cl 1dz2 -0.108456 0.039001 0.026384 0.060383 0.093531 -0.078346 5Cl 1dxz 0.085622 0.071771 -0.071025 -0.026926 0.094623 -0.098685 5Cl 1dyz -0.049193 -0.040635 -0.072031 0.065326 -0.054584 -0.004239 5Cl 1dx2y2 -0.017456 0.063697 -0.092404 0.031357 -0.054807 0.087139 5Cl 1dxy 0.031517 -0.109340 -0.044246 0.038544 0.094035 0.066338 5Cl 2dz2 -0.290481 0.045809 0.046646 0.108366 0.222600 -0.218059 5Cl 2dxz 0.227174 0.172377 -0.198242 -0.115194 0.195707 -0.259486 5Cl 2dyz -0.130103 -0.097592 -0.166541 0.190739 -0.112974 0.031001 5Cl 2dx2y2 -0.036555 0.176761 -0.249214 0.074972 -0.135553 0.213158 5Cl 2dxy 0.065329 -0.304979 -0.110992 0.117504 0.232751 0.153042 5Cl 1f0 -0.000371 0.004963 0.004068 0.009059 -0.001971 -0.000646 5Cl 1f+1 -0.008185 0.008713 0.001088 0.002036 0.008388 0.005183 5Cl 1f-1 0.004622 -0.005027 -0.000441 -0.001277 -0.004888 -0.006006 5Cl 1f+2 -0.000911 0.000690 -0.007405 0.003161 0.002990 -0.008170 5Cl 1f-2 0.001826 -0.001002 -0.004309 0.001913 -0.005098 -0.010239 5Cl 1f+3 0.000078 -0.000043 0.003054 -0.001538 -0.000092 0.003943 5Cl 1f-3 -0.003662 0.000613 0.000392 0.000880 -0.007161 -0.004272 90 91 92 93 94 95 0.68787 0.72824 0.84061 0.84082 0.88837 0.88889 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000055 0.014358 0.000022 0.000031 -0.002203 0.001885 0Fe 2s -0.000193 -0.056381 -0.000149 -0.000259 0.009195 -0.007882 0Fe 3s 0.000416 0.098580 0.000048 -0.000018 -0.014336 0.012240 0Fe 4s 0.001098 0.385999 0.001303 0.002673 -0.067115 0.057552 0Fe 5s -0.014417 -6.731290 -0.030492 -0.052219 1.797343 -1.533821 0Fe 6s 0.001798 -0.217791 0.000935 0.001457 -0.113670 0.099045 0Fe 1pz 0.000006 0.029399 -0.000253 0.000190 0.004208 -0.004063 0Fe 1px -0.005721 -0.000590 -0.013007 0.004725 -0.019734 0.000421 0Fe 1py -0.001547 0.000260 -0.004819 -0.013187 0.001046 0.019774 0Fe 2pz -0.000073 -0.092435 0.000780 -0.000566 -0.013181 0.012795 0Fe 2px 0.014080 0.001856 0.040107 -0.014575 0.064585 -0.001364 0Fe 2py 0.003862 -0.000782 0.014888 0.040751 -0.003432 -0.064744 0Fe 3pz 0.000654 0.000465 0.000283 -0.000703 -0.002229 0.001454 0Fe 3px 0.041917 -0.000034 0.016234 -0.005822 -0.019552 0.000279 0Fe 3py 0.010718 -0.000445 0.005709 0.015505 0.001122 0.019726 0Fe 1dz2 -0.000367 -0.161909 -0.007079 0.008397 0.001379 0.005399 0Fe 1dxz 0.002566 0.005588 -0.250787 0.092439 0.127780 -0.008390 0Fe 1dyz 0.003163 -0.002720 -0.089805 -0.250750 -0.001499 -0.136473 0Fe 1dx2y2 0.020944 -0.000805 0.027355 0.056458 -0.014048 -0.259037 0Fe 1dxy 0.080106 -0.000176 0.053501 -0.013881 0.260662 -0.000392 0Fe 2dz2 0.001178 -0.110145 -0.005824 0.007478 -0.005126 0.010762 0Fe 2dxz 0.049763 0.003719 -0.213053 0.077789 0.124616 -0.008452 0Fe 2dyz 0.015224 -0.002009 -0.076977 -0.212953 -0.001303 -0.133115 0Fe 2dx2y2 0.017669 -0.000852 0.012700 0.019161 -0.014193 -0.261944 0Fe 2dxy 0.072014 -0.000214 0.016311 -0.001013 0.263651 -0.000540 0Fe 3dz2 -0.008479 -0.185381 0.017151 -0.027389 0.083473 -0.094696 0Fe 3dxz -0.279245 0.007553 0.674640 -0.244436 -0.465752 0.032922 0Fe 3dyz -0.079711 -0.003187 0.245677 0.674961 0.006427 0.494190 0Fe 3dx2y2 -0.053764 0.002354 -0.012973 0.013248 0.052116 0.956434 0Fe 3dxy -0.229954 0.000946 0.022840 -0.024394 -0.962923 0.001909 0Fe 4pz -0.005291 5.161774 0.006647 0.049612 -0.956636 0.803896 0Fe 4px -0.847127 -0.107781 -0.643012 0.232351 -0.384868 -0.010070 0Fe 4py -0.218135 0.066548 -0.235035 -0.643287 0.008303 0.417983 0Fe 4dz2 0.074383 -1.040899 -0.035877 0.030967 0.134311 -0.115958 0Fe 4dxz 2.458630 0.034326 -1.131313 0.416704 0.003708 -0.018931 0Fe 4dyz 0.666359 -0.039423 -0.403765 -1.121981 0.019739 -0.038306 0Fe 4dx2y2 0.238813 -0.007736 0.109748 0.219433 -0.045365 -1.009667 0Fe 4dxy 1.129395 -0.000303 0.205372 -0.049386 1.005540 -0.011017 0Fe 1f0 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-0.003726 -0.045955 0.040813 1N 2px -0.362156 0.020364 0.168302 -0.061232 0.004313 -0.000971 1N 2py -0.093297 -0.007654 0.061077 0.167618 -0.000512 -0.002434 1N 3pz 0.047405 4.993857 0.027046 0.068490 -2.318364 1.970798 1N 3px 2.289195 -0.106189 -0.735273 0.266237 -0.127976 -0.040484 1N 3py 0.589734 0.038764 -0.264731 -0.727010 -0.019704 0.205203 1N 1dz2 -0.000004 0.001841 -0.000682 0.000590 0.002740 -0.001824 1N 1dxz 0.000146 -0.000162 -0.020612 0.007527 0.009203 -0.000057 1N 1dyz 0.000112 0.000059 -0.007478 -0.020657 -0.000447 -0.009531 1N 1dx2y2 0.000583 -0.000012 0.001108 0.001737 -0.000093 0.002084 1N 1dxy 0.002210 -0.000006 0.001557 -0.000072 -0.001518 0.000231 1N 2dz2 -0.001524 0.526453 -0.006951 0.008440 0.037115 -0.027596 1N 2dxz -0.077015 -0.020905 -0.200027 0.072818 0.092664 0.008203 1N 2dyz -0.016707 0.011713 -0.072628 -0.200579 -0.012920 -0.084953 1N 2dx2y2 0.034469 -0.000561 0.005061 0.003414 0.017325 0.431836 1N 2dxy 0.121232 -0.000179 0.004628 0.003059 -0.431425 0.007012 1N 1f0 -0.000426 -0.060431 0.000329 -0.000335 -0.002988 0.002456 1N 1f+1 -0.007302 0.003341 0.005126 -0.001920 -0.002644 0.000020 1N 1f-1 -0.001999 -0.001713 0.001789 0.005071 0.000025 0.002964 1N 1f+2 -0.000208 -0.000005 -0.000749 -0.001532 0.000174 0.002046 1N 1f-2 -0.001949 0.000059 -0.001446 0.000339 -0.001845 -0.000071 1N 1f+3 0.000041 0.000019 -0.000007 -0.000043 -0.000033 0.000112 1N 1f-3 -0.000084 0.000212 -0.000034 0.000023 -0.000228 0.000134 2O 1s -0.000080 -0.030634 0.000159 0.000052 -0.008325 0.007069 2O 2s -0.000187 -0.075935 0.000333 0.000063 -0.016897 0.014346 2O 3s 0.000280 0.217892 0.000316 0.001146 -0.029701 0.025125 2O 4s 0.001727 0.089649 -0.009364 -0.009290 0.571928 -0.485437 2O 5s -0.008907 -0.665777 0.048512 0.043606 -2.831159 2.413581 2O 1pz -0.000565 0.216643 -0.000675 0.001823 -0.022715 0.020056 2O 1px -0.052834 -0.004964 -0.045436 0.016496 0.017381 -0.000914 2O 1py -0.013804 0.003015 -0.016591 -0.045684 -0.001055 -0.016770 2O 2pz -0.001236 -0.325374 0.000415 0.001821 -0.082736 0.072227 2O 2px -0.033079 0.007501 -0.072408 0.026374 0.013512 -0.002128 2O 2py -0.008982 -0.003809 -0.026313 -0.072612 -0.001386 -0.010703 2O 3pz -0.013362 -1.287705 0.014179 0.005676 -0.711089 0.610085 2O 3px -0.470846 0.025993 0.097350 -0.035837 0.145815 -0.016308 2O 3py -0.120099 -0.009973 0.035407 0.096444 -0.015060 -0.125243 2O 1dz2 0.000144 0.009928 0.000135 -0.000275 0.003862 -0.003456 2O 1dxz 0.003689 -0.000354 0.006315 -0.002302 -0.003053 0.000273 2O 1dyz 0.000951 0.000165 0.002290 0.006335 0.000159 0.002941 2O 1dx2y2 -0.000112 0.000003 -0.000279 -0.000293 0.000189 0.002728 2O 1dxy -0.000053 -0.000003 -0.000229 -0.000077 -0.002819 -0.000031 2O 2dz2 -0.000155 -0.281912 0.002546 -0.002761 -0.013541 0.009365 2O 2dxz 0.012103 0.011294 0.065037 -0.023301 -0.045808 0.002622 2O 2dyz 0.004268 -0.006155 0.024048 0.065314 0.000238 0.049777 2O 2dx2y2 0.011947 -0.000422 0.002018 0.010512 0.005020 0.088184 2O 2dxy 0.046519 0.000133 0.011511 -0.005957 -0.089846 -0.000050 2O 1f0 -0.000073 -0.031563 0.000090 -0.000090 -0.001178 0.001139 2O 1f+1 -0.000437 0.001736 0.000865 -0.000291 0.001306 -0.000026 2O 1f-1 -0.000051 -0.000912 0.000342 0.000864 -0.000162 -0.001132 2O 1f+2 0.000374 -0.000031 0.000103 0.000387 0.000051 0.002090 2O 1f-2 0.001355 0.000032 0.000406 -0.000187 -0.002028 0.000065 2O 1f+3 0.000029 0.000007 0.000011 0.000007 -0.000028 0.000056 2O 1f-3 0.000033 -0.000013 0.000009 -0.000012 -0.000066 -0.000025 3Cl 1s -0.002131 0.005165 -0.017911 -0.048728 0.002469 0.022283 3Cl 2s -0.001226 0.004173 -0.010278 -0.027974 0.001158 0.012935 3Cl 3s 0.014365 -0.034004 0.122268 0.332638 -0.017098 -0.152523 3Cl 4s -0.054194 0.096911 -0.482570 -1.312742 0.075337 0.602930 3Cl 5s 0.031653 -0.080947 0.661687 1.798755 -0.119262 -0.977741 3Cl 1pz -0.007326 0.031977 0.000918 0.003206 -0.000011 0.008796 3Cl 1px -0.026226 -0.000638 -0.008621 0.002997 -0.031346 0.000334 3Cl 1py -0.000805 0.006361 -0.012952 -0.035442 -0.001117 0.006896 3Cl 2pz -0.000421 0.010865 0.001652 0.004947 0.000375 0.002238 3Cl 2px -0.001080 -0.000224 -0.005676 0.001936 -0.018594 0.000246 3Cl 2py -0.001139 0.001978 -0.002833 -0.007827 -0.001836 -0.005058 3Cl 3pz -0.001448 -0.037147 -0.007132 -0.021165 -0.001607 -0.008593 3Cl 3px -0.006057 0.000763 0.022047 -0.007493 0.074075 -0.000987 3Cl 3py 0.004755 -0.007424 0.008493 0.023585 0.008001 0.023554 3Cl 4pz 0.082045 -0.172383 0.011189 0.028776 0.003824 -0.038701 3Cl 4px 0.280026 0.003406 0.020178 -0.007477 0.082844 -0.000641 3Cl 4py -0.006128 -0.024841 0.097661 0.266364 -0.013905 -0.105879 3Cl 5pz -0.335927 0.125955 0.010278 0.025962 0.031695 0.120857 3Cl 5px -0.988796 -0.001828 0.052972 -0.022017 -0.327523 0.003147 3Cl 5py 0.043680 0.006221 -0.287074 -0.780977 0.070034 0.216687 3Cl 1dz2 0.023305 -0.018336 -0.006285 -0.021031 0.009289 0.036821 3Cl 1dxz -0.079722 0.001358 0.034977 -0.013657 0.006261 0.000012 3Cl 1dyz 0.035552 0.057686 0.028180 0.078235 -0.010018 0.029677 3Cl 1dx2y2 -0.003723 0.016841 -0.030050 -0.078911 0.015593 0.061212 3Cl 1dxy 0.143741 -0.001344 -0.016510 0.004490 -0.077309 0.000502 3Cl 2dz2 0.067227 0.054869 0.001584 -0.001957 0.006073 0.012718 3Cl 2dxz -0.159383 -0.000710 0.058741 -0.022131 -0.012035 0.000146 3Cl 2dyz 0.100761 0.215069 0.023206 0.067578 -0.023418 0.124563 3Cl 2dx2y2 -0.007808 0.019956 -0.013976 -0.033106 0.017142 -0.001385 3Cl 2dxy 0.344894 -0.004744 -0.053551 0.018173 -0.146561 -0.000098 3Cl 1f0 0.000235 -0.020521 -0.002429 -0.005915 0.003083 -0.000286 3Cl 1f+1 -0.002483 0.000796 -0.004486 0.001174 0.009640 -0.000254 3Cl 1f-1 -0.003099 -0.000840 0.006905 0.019253 0.004141 0.030837 3Cl 1f+2 0.002007 -0.008185 -0.008233 -0.022504 0.001083 -0.005369 3Cl 1f-2 -0.016655 0.000299 -0.002668 0.000264 -0.022953 -0.000321 3Cl 1f+3 -0.005753 -0.000236 0.004905 -0.002427 -0.053023 0.000691 3Cl 1f-3 0.000916 -0.007262 0.000728 0.002158 -0.002127 -0.010393 4Cl 1s 0.008540 0.004838 0.051156 0.008925 0.021077 -0.013122 4Cl 2s 0.004947 0.003965 0.029340 0.005129 0.011778 -0.007265 4Cl 3s -0.057529 -0.031807 -0.349209 -0.060919 -0.144584 0.090072 4Cl 4s 0.215651 0.089308 1.378311 0.240292 0.584082 -0.365970 4Cl 5s -0.126813 -0.076314 -1.889936 -0.329724 -0.941231 0.589866 4Cl 1pz 0.026175 0.031936 -0.003322 -0.000202 0.007256 -0.005318 4Cl 1px -0.007404 -0.005527 -0.032876 -0.001110 -0.011570 -0.012110 4Cl 1py 0.004953 -0.002105 -0.017340 -0.011021 0.013113 0.024196 4Cl 2pz 0.001641 0.011089 -0.005205 -0.000699 0.002674 -0.002313 4Cl 2px -0.004219 -0.001657 -0.007624 0.001702 0.000859 -0.012076 4Cl 2py -0.001836 -0.000614 -0.003251 -0.005751 0.012267 0.011614 4Cl 3pz 0.004460 -0.038030 0.022240 0.003103 -0.010560 0.009183 4Cl 3px 0.015683 0.006255 0.023343 -0.007652 -0.006703 0.050152 4Cl 3py 0.010355 0.002488 0.009157 0.021750 -0.050719 -0.045105 4Cl 4pz -0.291083 -0.169417 -0.030319 -0.006830 -0.024707 0.016159 4Cl 4px 0.026931 0.021923 0.243368 0.031055 0.112834 -0.020834 4Cl 4py -0.081248 0.006028 0.136297 0.043040 0.012982 -0.093674 4Cl 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-0.003923 -0.000139 0.010635 -0.002123 -0.019647 0.002596 4Cl 1f+2 0.007708 0.004104 -0.011736 -0.004505 0.013024 0.015028 4Cl 1f-2 0.003816 0.007115 -0.019911 -0.002068 -0.003797 -0.012477 4Cl 1f+3 0.001616 0.000117 -0.002005 0.005239 0.028549 0.045997 4Cl 1f-3 -0.005414 -0.007140 -0.002261 -0.000359 -0.011451 0.006387 5Cl 1s -0.006286 0.004792 -0.033335 0.039865 -0.019357 -0.012603 5Cl 2s -0.003646 0.003941 -0.019107 0.022873 -0.011310 -0.006971 5Cl 3s 0.042344 -0.031494 0.227563 -0.272129 0.132429 0.086520 5Cl 4s -0.158601 0.088108 -0.898442 1.073970 -0.521048 -0.351783 5Cl 5s 0.091414 -0.074621 1.231985 -1.472635 0.845182 0.566189 5Cl 1pz -0.019435 0.032180 0.001345 -0.001345 -0.007901 -0.004558 5Cl 1px -0.011769 0.004089 -0.024464 0.022112 -0.012687 0.012710 5Cl 1py -0.015570 -0.002093 0.006063 -0.019660 -0.009271 0.024563 5Cl 2pz -0.001316 0.011119 0.003291 -0.003821 -0.001567 -0.001689 5Cl 2px -0.003388 0.001127 -0.007113 0.003803 -0.000749 0.012175 5Cl 2py 0.000815 -0.000583 -0.001317 -0.006435 -0.009555 0.011910 5Cl 3pz -0.002863 -0.038144 -0.014217 0.016595 0.005780 0.006634 5Cl 3px 0.010205 -0.004449 0.023564 -0.009982 0.000479 -0.050459 5Cl 3py -0.010235 0.002421 0.007393 0.022290 0.039466 -0.046341 5Cl 4pz 0.214917 -0.170814 0.026278 -0.032898 0.039075 0.016327 5Cl 4px 0.086433 -0.014369 0.164492 -0.179297 0.097579 0.017012 5Cl 4py 0.187077 0.005867 -0.076592 0.121836 -0.013431 -0.093762 5Cl 5pz -0.881628 0.115927 0.000551 0.001939 -0.105973 -0.104501 5Cl 5px -0.239144 0.003240 -0.441427 0.568717 -0.224402 -0.008421 5Cl 5py -0.700035 0.006564 0.306250 -0.291363 -0.041557 0.336043 5Cl 1dz2 0.078666 -0.013583 -0.010721 0.012645 -0.032166 -0.026491 5Cl 1dxz 0.047885 0.051901 0.062538 -0.045863 -0.020122 -0.000369 5Cl 1dyz -0.089362 -0.028949 -0.003469 0.053628 0.013586 -0.003051 5Cl 1dx2y2 0.099559 -0.010379 0.013560 -0.040021 -0.005604 0.082778 5Cl 1dxy 0.040747 0.015596 -0.052284 0.048498 -0.063071 -0.005836 5Cl 2dz2 0.221131 0.071915 0.001142 -0.001725 -0.016428 -0.015323 5Cl 2dxz 0.162640 0.185070 0.062775 -0.027242 -0.104221 -0.014742 5Cl 2dyz -0.214458 -0.106038 0.017001 0.060144 0.051304 0.026882 5Cl 2dx2y2 0.235290 -0.016037 -0.027945 -0.044978 -0.059258 0.123855 5Cl 2dxy 0.104457 0.023068 -0.041035 0.003153 -0.031578 0.044541 5Cl 1f0 0.000361 -0.020528 -0.002526 0.002934 -0.001486 -0.004675 5Cl 1f+1 -0.007721 0.001200 0.010711 -0.016559 -0.020827 -0.019876 5Cl 1f-1 0.001506 -0.000621 -0.010438 0.006216 0.016602 0.002866 5Cl 1f+2 -0.012759 0.004149 0.005519 -0.009745 -0.011716 0.019388 5Cl 1f-2 -0.001898 -0.006763 -0.013175 0.014008 -0.003292 0.011965 5Cl 1f+3 0.003762 0.000027 -0.004479 -0.003353 0.023676 -0.045870 5Cl 1f-3 0.004036 -0.007515 0.000901 -0.000991 0.008922 0.007158 96 97 98 99 100 101 0.88993 0.94134 0.94149 0.95987 1.19081 1.19100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.011330 0.000041 -0.000011 -0.015292 0.000055 0.000067 0Fe 2s 0.047133 -0.000151 0.000036 0.050869 0.000201 0.000249 0Fe 3s -0.074006 0.000305 -0.000097 -0.122153 0.001072 0.001304 0Fe 4s -0.343725 0.001085 -0.000316 -0.318064 -0.005036 -0.006393 0Fe 5s 9.186584 -0.027240 0.012888 0.938427 0.099687 0.127361 0Fe 6s -0.578798 0.000998 -0.000622 1.081905 -0.003338 -0.004269 0Fe 1pz 0.023881 -0.000128 0.000013 0.010525 0.000203 0.001813 0Fe 1px 0.003218 -0.000453 -0.000028 -0.000183 -0.031346 0.048273 0Fe 1py 0.003498 -0.000090 -0.000459 0.000148 -0.048261 -0.031290 0Fe 2pz -0.075149 0.000234 0.000092 -0.031109 -0.000753 -0.006022 0Fe 2px -0.010643 -0.007479 0.000718 0.000530 0.102083 -0.157172 0Fe 2py -0.011454 -0.000316 -0.007512 -0.000477 0.157156 0.101891 0Fe 3pz -0.008743 0.001980 -0.001520 -0.001307 0.003136 0.004033 0Fe 3px 0.004337 0.103414 -0.007281 0.000046 0.000453 -0.001354 0Fe 3py 0.003495 0.007005 0.104022 0.000344 0.000810 0.000634 0Fe 1dz2 -0.017707 0.003784 -0.002373 -0.112173 -0.002470 -0.010011 0Fe 1dxz -0.026235 0.107160 -0.005964 0.004153 0.077389 -0.126738 0Fe 1dyz -0.023976 0.008954 0.107355 -0.002030 0.118467 0.081688 0Fe 1dx2y2 -0.040414 0.003392 0.074157 -0.000012 -0.180227 -0.111833 0Fe 1dxy -0.050874 0.078099 -0.008176 0.000202 -0.114932 0.173968 0Fe 2dz2 -0.050129 0.004280 -0.002750 -0.098477 -0.004452 -0.014258 0Fe 2dxz -0.024349 0.116828 -0.007761 0.003642 0.099072 -0.161225 0Fe 2dyz -0.023824 0.008452 0.116339 -0.001576 0.151789 0.104193 0Fe 2dx2y2 -0.040839 -0.000555 0.023219 -0.000081 -0.217181 -0.134418 0Fe 2dxy -0.051685 0.027627 -0.004523 0.000148 -0.138571 0.209316 0Fe 3dz2 0.517330 -0.017977 0.011765 0.471856 0.034739 0.088566 0Fe 3dxz 0.078750 -0.454055 0.032351 -0.017419 -0.507718 0.823909 0Fe 3dyz 0.095026 -0.030552 -0.450390 0.007967 -0.777493 -0.532749 0Fe 3dx2y2 0.149577 0.009510 0.009294 0.000349 1.086655 0.672201 0Fe 3dxy 0.189390 -0.008274 0.010081 -0.000594 0.693394 -1.046726 0Fe 4pz -4.843968 -0.002445 0.002663 0.629824 -0.108840 -0.087513 0Fe 4px 0.174014 -0.850974 0.058485 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0.014559 -0.000962 -0.001175 1N 3s -0.033613 -0.000414 0.000144 0.119100 0.011111 0.014517 1N 4s 2.113242 -0.004712 0.000987 -0.872015 -0.021838 -0.030334 1N 5s 1.199462 0.000876 -0.001935 -2.967190 -0.102204 -0.130239 1N 1pz -0.019610 0.000290 -0.000266 -0.115037 -0.001439 -0.001855 1N 1px -0.000518 0.002856 -0.000066 0.002573 -0.001065 0.001681 1N 1py -0.000998 0.000127 0.002976 -0.001046 -0.001818 -0.001262 1N 2pz -0.227037 0.000573 0.001250 0.189382 0.002076 0.006428 1N 2px 0.004612 0.021909 -0.001959 -0.004443 -0.045684 0.070474 1N 2py -0.002782 0.001419 0.022460 0.002433 -0.070313 -0.045538 1N 3pz -11.805467 0.027740 -0.013501 2.336975 -0.094028 -0.128517 1N 3px 0.295270 -0.246737 0.018718 -0.052936 0.199252 -0.305888 1N 3py -0.111867 -0.015449 -0.249055 0.024577 0.298611 0.194984 1N 1dz2 0.012070 0.000273 -0.000142 0.006557 0.000477 -0.000045 1N 1dxz -0.002307 0.007986 -0.000414 -0.000223 0.007692 -0.012074 1N 1dyz -0.001327 0.000603 0.007975 0.000175 0.011761 0.007719 1N 1dx2y2 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-0.000096 0.035512 0.000103 0.000113 2O 3s -0.152343 0.000505 -0.000570 -0.024507 -0.003009 -0.004182 2O 4s 2.912312 -0.007198 0.005710 -0.640242 0.018621 0.026238 2O 5s -14.408529 0.036249 -0.017704 4.551176 -0.038410 -0.047873 2O 1pz -0.118946 0.001195 -0.000644 -0.009788 -0.001203 -0.001424 2O 1px -0.000678 0.033342 -0.002416 0.000287 -0.002484 0.003380 2O 1py -0.004308 0.002166 0.033202 0.000020 -0.004624 -0.002708 2O 2pz -0.418063 0.001870 0.000443 0.322581 0.009867 0.014762 2O 2px 0.006784 0.049522 -0.003614 -0.007190 -0.011368 0.015463 2O 2py -0.006962 0.003226 0.049218 0.003897 -0.018532 -0.011205 2O 3pz -3.629072 0.010413 -0.005384 1.428968 -0.000807 0.001035 2O 3px 0.056895 0.090815 -0.006803 -0.031988 -0.037904 0.060191 2O 3py -0.064520 0.005875 0.089744 0.017722 -0.057253 -0.037999 2O 1dz2 0.020210 -0.000233 0.000132 -0.005773 0.000033 -0.000025 2O 1dxz -0.000188 -0.004918 0.000419 0.000220 0.000761 -0.001058 2O 1dyz 0.000931 -0.000248 -0.004804 -0.000130 0.001306 0.000789 2O 1dx2y2 0.000419 0.000333 0.002969 0.000002 0.000001 0.000032 2O 1dxy 0.000543 0.002868 -0.000105 0.000001 0.000004 -0.000061 2O 2dz2 -0.056861 -0.002015 0.001723 0.135286 0.003683 0.006824 2O 2dxz 0.011688 -0.051204 0.009245 -0.005347 -0.021900 0.022807 2O 2dyz 0.007471 0.002560 -0.045538 0.002562 -0.032807 -0.014313 2O 2dx2y2 0.013684 0.019600 0.245675 -0.000052 -0.219997 -0.141980 2O 2dxy 0.018277 0.243972 -0.016973 -0.000026 -0.140619 0.221618 2O 1f0 -0.006096 0.000132 -0.000032 0.013100 0.000397 0.000692 2O 1f+1 0.000089 0.002682 0.000027 -0.000720 -0.001382 0.001648 2O 1f-1 -0.000353 0.000427 0.002868 0.000389 -0.002161 -0.001129 2O 1f+2 0.000336 0.000383 0.006388 0.000004 -0.004428 -0.002934 2O 1f-2 0.000435 0.006437 -0.000575 -0.000011 -0.002841 0.004602 2O 1f+3 0.000027 0.000107 0.000168 -0.000005 -0.000166 -0.000010 2O 1f-3 -0.000023 0.000176 -0.000105 -0.000089 -0.000016 0.000173 3Cl 1s 0.010639 -0.001462 -0.020533 0.047283 -0.022898 -0.014923 3Cl 2s 0.004754 -0.000749 -0.010593 0.025925 -0.007404 -0.004841 3Cl 3s -0.073871 0.010156 0.142575 -0.327176 0.165895 0.108111 3Cl 4s 0.332301 -0.045300 -0.634825 1.381041 -0.962582 -0.626972 3Cl 5s -0.524247 0.059690 0.829225 -1.850397 1.754740 1.143037 3Cl 1pz 0.002490 -0.000599 -0.007155 0.005756 0.022710 0.014804 3Cl 1px 0.006125 -0.004757 0.000496 -0.000125 -0.001109 0.001058 3Cl 1py -0.006889 0.000167 0.001295 -0.007694 0.064091 0.041608 3Cl 2pz 0.003711 -0.000766 -0.007670 0.000372 0.013055 0.008540 3Cl 2px 0.003556 -0.011181 0.000954 -0.000038 -0.001252 0.001551 3Cl 2py -0.009184 0.000098 0.000194 -0.015763 0.034166 0.022144 3Cl 3pz -0.015459 0.003291 0.032360 0.000472 -0.057075 -0.037322 3Cl 3px -0.014141 0.049634 -0.004201 0.000127 0.004756 -0.005667 3Cl 3py 0.039785 -0.000555 -0.002684 0.070104 -0.149780 -0.097073 3Cl 4pz 0.014841 -0.003758 -0.017957 -0.067623 -0.029995 -0.019510 3Cl 4px -0.017112 -0.119812 0.008908 0.001011 0.004990 -0.007104 3Cl 4py -0.059547 0.003783 0.048970 -0.156753 -0.115406 -0.075310 3Cl 5pz 0.181804 0.010817 0.015944 0.262415 -0.378583 -0.245007 3Cl 5px 0.063386 0.500458 -0.036628 -0.004373 0.012141 -0.004456 3Cl 5py 0.334873 -0.039133 -0.532148 0.603254 -0.807997 -0.525808 3Cl 1dz2 0.043359 -0.008072 -0.083155 0.057402 -0.031908 -0.022882 3Cl 1dxz -0.001539 -0.058251 0.006094 0.000009 0.019272 -0.032629 3Cl 1dyz -0.044144 -0.002479 0.007466 -0.049732 0.101542 0.066242 3Cl 1dx2y2 0.076602 -0.003011 -0.046305 0.100968 -0.137668 -0.087772 3Cl 1dxy 0.015531 -0.161902 0.011495 0.000542 -0.010444 0.012590 3Cl 2dz2 0.033584 -0.012947 -0.149678 0.073503 -0.149844 -0.098021 3Cl 2dxz 0.002557 -0.066550 0.006791 -0.000243 0.004018 -0.009606 3Cl 2dyz -0.112613 -0.001411 0.036546 -0.041162 0.259502 0.168164 3Cl 2dx2y2 0.090499 -0.010918 -0.159761 0.115529 -0.361512 -0.234824 3Cl 2dxy 0.030321 -0.216343 0.015285 0.000374 0.005224 -0.016322 3Cl 1f0 0.012962 0.000267 0.000312 0.001623 -0.000106 -0.001675 3Cl 1f+1 -0.002514 0.006134 -0.000180 -0.000146 0.011440 -0.018470 3Cl 1f-1 0.022420 -0.001372 -0.013671 0.010847 -0.009211 -0.007576 3Cl 1f+2 0.000964 0.001112 0.009862 -0.003505 -0.011830 -0.007259 3Cl 1f-2 0.003979 -0.009854 0.001318 0.000287 0.026408 -0.041523 3Cl 1f+3 0.010507 -0.026906 0.002133 -0.000298 0.002315 -0.003738 3Cl 1f-3 -0.008598 -0.000695 -0.009610 -0.022867 0.029938 0.017356 4Cl 1s 0.001497 0.018400 0.008936 0.047357 0.023831 -0.012647 4Cl 2s -0.000471 0.009493 0.004601 0.025935 0.007648 -0.004110 4Cl 3s -0.011233 -0.127750 -0.062058 -0.327693 -0.172681 0.091608 4Cl 4s 0.082330 0.568235 0.276672 1.383520 1.002766 -0.530710 4Cl 5s -0.116976 -0.740557 -0.362363 -1.854426 -1.827342 0.966570 4Cl 1pz -0.001488 0.006523 0.003189 0.005755 -0.024111 0.012529 4Cl 1px 0.007089 -0.000147 0.002559 0.006744 0.058675 -0.029799 4Cl 1py 0.005402 0.002442 -0.003198 0.003912 0.032481 -0.018589 4Cl 2pz 0.002403 0.006882 0.003570 0.000398 -0.013964 0.007236 4Cl 2px 0.005175 -0.002379 0.005094 0.013711 0.031576 -0.015274 4Cl 2py 0.003877 0.004497 -0.008542 0.007926 0.016853 -0.010874 4Cl 3pz -0.010325 -0.028931 -0.015073 0.000403 0.061055 -0.031656 4Cl 3px -0.022103 0.009037 -0.023207 -0.061046 -0.138261 0.067624 4Cl 3py -0.016363 -0.020769 0.037598 -0.035171 -0.074561 0.046654 4Cl 4pz 0.030203 0.014504 0.010252 -0.067433 0.031252 -0.016074 4Cl 4px 0.014696 0.012256 0.072472 0.136443 -0.105854 0.051386 4Cl 4py 0.006201 0.068607 -0.083650 0.077542 -0.055447 0.037708 4Cl 5pz 0.119132 -0.008488 -0.016336 0.261190 0.402796 -0.208678 4Cl 5px -0.209887 -0.302560 -0.428504 -0.527849 -0.736627 0.382490 4Cl 5py -0.104981 -0.428091 0.278047 -0.296730 -0.408358 0.225960 4Cl 1dz2 0.026662 0.074188 0.038238 0.057610 0.030864 -0.019605 4Cl 1dxz 0.046809 -0.006816 0.026323 0.042766 0.086757 -0.066217 4Cl 1dyz 0.026713 0.027660 -0.044642 0.024358 0.067929 0.001691 4Cl 1dx2y2 -0.021838 0.040434 -0.136034 -0.051720 -0.081094 0.025065 4Cl 1dxy -0.042522 -0.072390 0.056966 -0.087549 -0.121055 0.070945 4Cl 2dz2 0.026424 0.132933 0.067586 0.074074 0.154382 -0.082180 4Cl 2dxz 0.135102 0.013617 0.040037 0.035110 0.235274 -0.128544 4Cl 2dyz 0.077874 0.043670 -0.044887 0.020511 0.138637 -0.062168 4Cl 2dx2y2 -0.040570 0.009438 -0.203409 -0.059891 -0.188071 0.114642 4Cl 2dxy -0.075410 -0.170936 0.038677 -0.099366 -0.326820 0.162196 4Cl 1f0 0.012422 -0.000297 -0.000385 0.001291 -0.000280 -0.001687 4Cl 1f+1 -0.007292 -0.009446 -0.008217 -0.009256 -0.013033 -0.004354 4Cl 1f-1 -0.004046 -0.008229 0.001896 -0.005021 0.003696 0.020121 4Cl 1f+2 -0.000801 0.008774 -0.004866 0.001925 0.013289 0.040934 4Cl 1f-2 -0.003489 0.005170 0.008350 0.003455 -0.021571 -0.016873 4Cl 1f+3 0.002036 0.011988 -0.023866 -0.000291 0.001452 0.004087 4Cl 1f-3 -0.003980 0.008432 0.004493 -0.022985 -0.033158 0.014202 5Cl 1s 0.009290 -0.016998 0.011493 0.047308 -0.001577 0.026747 5Cl 2s 0.003990 -0.008757 0.005924 0.025898 -0.000533 0.008582 5Cl 3s -0.064621 0.118024 -0.079811 -0.327362 0.011405 -0.193816 5Cl 4s 0.294971 -0.525249 0.355630 1.382385 -0.065508 1.125482 5Cl 5s -0.462011 0.685545 -0.465475 -1.853370 0.118896 -2.051671 5Cl 1pz 0.001385 -0.005982 0.003970 0.005388 0.001531 -0.030071 5Cl 1px -0.002314 -0.000187 -0.002662 -0.007031 0.002740 -0.064109 5Cl 1py 0.009885 -0.002991 -0.002822 0.004043 -0.003498 0.037310 5Cl 2pz 0.003032 -0.006398 0.004278 -0.000316 0.000841 -0.017401 5Cl 2px -0.005302 -0.002788 -0.004889 -0.013677 0.000783 -0.034157 5Cl 2py 0.008200 -0.005732 -0.007782 0.008075 -0.002949 0.019894 5Cl 3pz -0.012606 0.026868 -0.018010 0.003477 -0.003705 0.076143 5Cl 3px 0.023768 0.011025 0.022455 0.060817 -0.004130 0.149906 5Cl 3py -0.034240 0.026165 0.034147 -0.035768 0.011749 -0.087452 5Cl 4pz 0.015455 -0.012878 0.009045 -0.073370 -0.001952 0.039409 5Cl 4px -0.056788 0.002068 -0.074136 -0.132647 -0.002628 0.115109 5Cl 4py 0.010955 -0.079515 -0.072712 0.077866 0.011069 -0.065823 5Cl 5pz 0.180950 -0.005252 0.002672 0.283250 -0.025502 0.489013 5Cl 5px 0.309894 -0.239208 0.468828 0.514844 -0.040373 0.802154 5Cl 5py -0.090492 0.464270 0.212940 -0.298413 0.036684 -0.464878 5Cl 1dz2 0.037284 -0.068857 0.046214 0.054137 -0.002806 0.026268 5Cl 1dxz -0.044630 -0.007792 -0.034054 -0.049168 0.024418 -0.113062 5Cl 1dyz 0.024865 -0.037471 -0.042217 0.028342 0.028794 0.067896 5Cl 1dx2y2 -0.018458 -0.059152 -0.127890 -0.048991 -0.012002 -0.078303 5Cl 1dxy 0.070173 -0.077998 -0.043491 0.086673 -0.016193 0.136942 5Cl 2dz2 0.023517 -0.121489 0.082320 0.071497 -0.009121 0.152107 5Cl 2dxz -0.105376 0.015579 -0.056390 -0.042843 0.021252 -0.287011 5Cl 2dyz 0.066121 -0.057563 -0.038800 0.024788 0.000311 0.167584 5Cl 2dx2y2 -0.012092 -0.039349 -0.198221 -0.057774 0.025169 -0.203305 5Cl 2dxy 0.090175 -0.172672 -0.010967 0.099027 -0.012366 0.356842 5Cl 1f0 0.014581 -0.000716 0.000476 0.002202 -0.000335 0.001125 5Cl 1f+1 0.014945 -0.008923 0.009231 0.009204 0.012165 0.009378 5Cl 1f-1 -0.011003 0.008739 0.000038 -0.005228 0.021616 -0.003863 5Cl 1f+2 0.003782 -0.009624 -0.005430 0.001193 0.042225 -0.005429 5Cl 1f-2 0.005567 0.003853 -0.009410 -0.002128 0.022817 0.014642 5Cl 1f+3 -0.012413 0.014682 0.021712 0.000148 -0.001928 -0.000300 5Cl 1f-3 -0.007771 -0.007609 0.004972 -0.023181 0.001028 -0.035868 102 103 104 105 106 107 1.20201 1.23868 1.23882 1.43320 1.46276 1.46283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.003047 -0.000026 -0.000001 0.014620 -0.000041 -0.000030 0Fe 2s 0.015796 -0.000204 -0.000010 0.002492 -0.000009 -0.000010 0Fe 3s 0.066724 -0.000684 -0.000023 0.203127 -0.000571 -0.000420 0Fe 4s -0.372703 0.004394 0.000447 -0.401350 0.001033 0.000808 0Fe 5s 7.518835 -0.088634 -0.015492 4.323184 -0.008713 -0.008555 0Fe 6s -0.212188 0.002330 0.001437 0.246687 -0.000745 -0.000188 0Fe 1pz 0.021813 -0.000702 -0.000093 0.169617 0.000611 -0.001529 0Fe 1px -0.001028 -0.010062 0.003346 -0.003397 0.062612 -0.025372 0Fe 1py 0.001905 0.003210 0.010883 0.002320 0.025368 0.062674 0Fe 2pz -0.078403 0.002326 0.000300 -0.600750 -0.002354 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0.009536 0.023128 1N 3pz -7.086042 0.098655 0.019563 -3.287106 0.006283 0.006566 1N 3px 0.159056 0.664988 -0.211093 0.070240 0.021254 -0.007770 1N 3py -0.092695 -0.208235 -0.670291 -0.038269 0.009441 0.021478 1N 1dz2 0.033275 0.000335 0.000039 -0.006163 -0.000152 0.000216 1N 1dxz -0.000947 0.014409 -0.004510 0.000232 -0.005780 0.002570 1N 1dyz 0.000274 -0.004560 -0.014498 -0.000153 -0.002202 -0.005780 1N 1dx2y2 0.000074 0.000596 0.002898 -0.000024 0.002611 0.005958 1N 1dxy -0.000044 -0.002315 0.001122 -0.000005 0.005587 -0.002156 1N 2dz2 -1.049925 0.052415 0.010521 -1.217651 0.002579 0.001174 1N 2dxz 0.046765 0.939498 -0.294243 0.046838 0.021692 0.003805 1N 2dyz -0.024472 -0.295474 -0.937468 -0.024700 0.022791 0.024328 1N 2dx2y2 0.002736 0.000572 0.075861 0.000503 0.192440 0.468436 1N 2dxy -0.000981 -0.039965 0.034975 0.001206 0.468868 -0.193843 1N 1f0 0.037463 0.000190 -0.000003 -0.002319 0.000185 -0.000052 1N 1f+1 -0.002143 0.009528 -0.003136 0.000118 0.002329 0.000533 1N 1f-1 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0.002142 0.004766 2O 3pz -0.027692 -0.007971 -0.000554 -0.797883 0.001607 0.000486 2O 3px -0.000232 -0.305954 0.096445 0.018624 0.004044 -0.002168 2O 3py 0.001589 0.095863 0.306423 -0.009638 0.001237 0.004144 2O 1dz2 0.002260 -0.001251 -0.000228 -0.013373 0.000041 -0.000006 2O 1dxz -0.000293 -0.026732 0.008420 0.000520 0.000411 -0.000197 2O 1dyz 0.000152 0.008384 0.026760 -0.000279 0.000123 0.000411 2O 1dx2y2 0.000006 0.000636 -0.000095 -0.000005 -0.000335 -0.000787 2O 1dxy -0.000009 -0.000919 -0.000371 0.000005 -0.000724 0.000289 2O 2dz2 0.317136 -0.013353 -0.002700 -0.218497 0.003465 -0.002764 2O 2dxz -0.015015 -0.226768 0.073202 0.008284 0.073392 -0.052115 2O 2dyz 0.008731 0.070436 0.230282 -0.004338 0.005770 0.069378 2O 2dx2y2 0.005272 0.024485 0.061096 -0.001964 -0.349693 -0.843848 2O 2dxy -0.002552 -0.068175 0.015129 -0.001423 -0.844058 0.345930 2O 1f0 0.033070 0.000474 0.000072 -0.021470 0.000102 0.000014 2O 1f+1 -0.001743 0.013001 -0.004019 0.001193 0.000040 -0.000101 2O 1f-1 0.000940 -0.004117 -0.012898 -0.000619 -0.000055 0.000034 2O 1f+2 0.000124 0.000067 0.001831 -0.000026 -0.000694 -0.001676 2O 1f-2 -0.000081 -0.001033 0.000814 0.000014 -0.001768 0.000725 2O 1f+3 0.000002 -0.000022 0.000057 0.000005 -0.000050 -0.000029 2O 1f-3 0.000030 -0.000043 -0.000017 -0.000003 -0.000057 0.000045 3Cl 1s -0.014718 0.002281 0.007076 0.001063 -0.000218 -0.000506 3Cl 2s -0.006249 0.001209 0.003737 0.000356 -0.000640 -0.001560 3Cl 3s 0.105862 -0.016165 -0.050149 -0.007558 0.001377 0.003165 3Cl 4s -0.587459 0.076014 0.235038 0.020734 -0.001738 -0.003158 3Cl 5s 1.074001 -0.161039 -0.500302 0.066152 0.001352 0.001225 3Cl 1pz 0.000066 -0.008802 -0.028577 -0.025307 -0.005769 -0.014170 3Cl 1px -0.000000 -0.001732 0.001194 0.000494 -0.004309 0.002019 3Cl 1py 0.028073 -0.001015 -0.003156 -0.005925 -0.010407 -0.025678 3Cl 2pz -0.004143 -0.009138 -0.029675 -0.024753 -0.006153 -0.015049 3Cl 2px 0.000057 -0.001252 0.001055 0.000467 -0.005441 0.002492 3Cl 2py 0.011056 -0.002230 -0.007272 -0.010961 -0.011530 -0.028462 3Cl 3pz 0.016749 0.040567 0.131755 0.114155 0.028456 0.069579 3Cl 3px -0.000230 0.004623 -0.004383 -0.002144 0.025489 -0.011659 3Cl 3py -0.047105 0.009541 0.031181 0.051729 0.053516 0.132118 3Cl 4pz -0.014828 -0.024228 -0.078960 -0.048330 -0.016570 -0.039456 3Cl 4px 0.000261 0.015091 -0.003096 0.000695 -0.030862 0.013246 3Cl 4py -0.096693 -0.007515 -0.026120 -0.081537 -0.037243 -0.092124 3Cl 5pz 0.036022 0.058263 0.197859 0.031345 0.000026 -0.004144 3Cl 5px -0.002449 -0.083552 0.022304 -0.000396 0.077281 -0.031261 3Cl 5py -0.487619 0.035888 0.107639 -0.020805 0.009838 0.025311 3Cl 1dz2 -0.110507 -0.024124 -0.075646 -0.074207 0.019984 0.054207 3Cl 1dxz 0.003442 -0.037013 0.013536 0.003579 -0.054013 0.022344 3Cl 1dyz -0.039221 -0.052347 -0.173886 -0.109579 -0.019507 -0.042560 3Cl 1dx2y2 -0.015282 -0.004859 -0.017753 0.056423 0.047227 0.114354 3Cl 1dxy 0.000977 0.034902 -0.006987 0.001571 -0.113934 0.046729 3Cl 2dz2 -0.128326 -0.018978 -0.064698 -0.022293 -0.008434 -0.022657 3Cl 2dxz 0.000719 0.010048 -0.001662 -0.000316 0.017964 -0.007252 3Cl 2dyz 0.084926 -0.011607 -0.038538 0.000885 0.003153 0.005870 3Cl 2dx2y2 -0.200595 -0.012733 -0.043003 -0.054031 -0.015906 -0.038662 3Cl 2dxy -0.000679 0.013974 -0.003299 0.000369 0.034835 -0.014090 3Cl 1f0 -0.025398 0.006107 0.022105 0.030305 0.010912 0.027084 3Cl 1f+1 0.000528 -0.016033 0.004978 -0.000780 -0.000322 0.000185 3Cl 1f-1 0.001302 -0.023845 -0.073588 -0.010815 0.005210 0.014015 3Cl 1f+2 -0.024042 0.012472 0.040277 0.024515 0.017575 0.042475 3Cl 1f-2 0.001514 -0.024312 0.009352 0.001025 -0.017046 0.007673 3Cl 1f+3 -0.000801 0.023566 -0.006046 0.000389 -0.016950 0.007760 3Cl 1f-3 -0.053297 0.006428 0.021319 -0.031798 -0.021044 -0.050629 4Cl 1s -0.015248 0.004978 -0.005366 0.001118 0.000542 0.000096 4Cl 2s -0.006378 0.002649 -0.002844 0.000407 0.001669 0.000248 4Cl 3s 0.109722 -0.035264 0.038019 -0.007952 -0.003386 -0.000621 4Cl 4s -0.610609 0.164679 -0.177509 0.022489 0.003512 0.001381 4Cl 5s 1.117542 -0.351492 0.378758 0.063475 -0.002027 -0.002314 4Cl 1pz 0.000669 -0.020009 0.021873 -0.025245 0.015297 0.002157 4Cl 1px -0.026142 0.001163 -0.002844 0.005171 -0.024185 -0.000956 4Cl 1py -0.015042 0.001841 0.000478 0.002283 -0.012884 -0.005943 4Cl 2pz -0.003745 -0.020835 0.022787 -0.024671 0.016244 0.002306 4Cl 2px -0.010693 0.003890 -0.005490 0.009480 -0.026841 -0.000690 4Cl 2py -0.006262 0.002970 -0.001442 0.004771 -0.014187 -0.007226 4Cl 3pz 0.014907 0.092449 -0.101111 0.113734 -0.075131 -0.010680 4Cl 3px 0.045661 -0.017001 0.023369 -0.044807 0.124641 0.003159 4Cl 3py 0.026790 -0.012189 0.006574 -0.022629 0.065896 0.033763 4Cl 4pz -0.014632 -0.055595 0.061018 -0.047869 0.042751 0.006442 4Cl 4px 0.086343 0.021776 -0.013213 0.070517 -0.087909 0.004582 4Cl 4py 0.048646 -0.001863 -0.018388 0.039200 -0.044540 -0.035816 4Cl 5pz 0.023598 0.135503 -0.153378 0.030870 0.003561 -0.001058 4Cl 5px 0.438836 -0.097433 0.041353 0.016910 0.028528 -0.038642 4Cl 5py 0.254136 0.020197 0.088518 0.010450 0.003431 0.072969 4Cl 1dz2 -0.111749 -0.054734 0.058388 -0.075424 -0.056366 -0.005636 4Cl 1dxz 0.031837 0.091169 -0.130299 0.095918 -0.045037 0.021073 4Cl 1dyz 0.013516 0.083664 -0.042144 0.049707 -0.016153 -0.054605 4Cl 1dx2y2 0.008775 -0.018265 -0.025626 -0.030100 0.076279 -0.096549 4Cl 1dxy 0.016873 0.025588 -0.001364 -0.047624 0.097132 0.077748 4Cl 2dz2 -0.131649 -0.045476 0.050716 -0.021687 0.023897 0.002757 4Cl 2dxz -0.078908 0.026652 -0.022402 -0.000388 0.007292 -0.007998 4Cl 2dyz -0.045769 0.005967 -0.019852 0.000920 0.001140 0.017542 4Cl 2dx2y2 0.106729 0.006324 -0.025178 0.027047 -0.025060 0.029205 4Cl 2dxy 0.180611 0.032857 -0.025172 0.046895 -0.033430 -0.024881 4Cl 1f0 -0.025468 0.014926 -0.017167 0.030385 -0.028914 -0.003905 4Cl 1f+1 -0.000547 0.040159 -0.054730 0.009527 0.012572 0.001316 4Cl 1f-1 -0.001281 0.037267 -0.018299 0.006266 0.007238 0.000558 4Cl 1f+2 0.010646 0.001218 0.031521 -0.012976 0.025790 -0.012543 4Cl 1f-2 0.022214 -0.033618 0.017336 -0.020501 0.037613 0.014993 4Cl 1f+3 0.000280 -0.018589 -0.015590 -0.000932 0.003895 -0.018167 4Cl 1f-3 -0.052282 0.015308 -0.016381 -0.031641 0.054485 0.008035 5Cl 1s -0.015683 -0.006820 -0.001591 0.001076 -0.000320 0.000443 5Cl 2s -0.006544 -0.003660 -0.000845 0.000375 -0.001017 0.001346 5Cl 3s 0.112855 0.048265 0.011270 -0.007644 0.001987 -0.002778 5Cl 4s -0.628002 -0.222843 -0.052453 0.020804 -0.001522 0.003198 5Cl 5s 1.150863 0.479073 0.111770 0.067261 -0.000447 -0.002115 5Cl 1pz 0.002658 0.028921 0.006532 -0.025348 -0.010069 0.013081 5Cl 1px 0.026823 0.000662 0.001325 -0.004117 -0.016175 0.017030 5Cl 1py -0.015649 -0.000877 0.001474 0.002342 0.005103 -0.013308 5Cl 2pz -0.002526 0.030378 0.006860 -0.024938 -0.010729 0.013919 5Cl 2px 0.011327 0.004685 0.001919 -0.008444 -0.018233 0.018655 5Cl 2py -0.006659 -0.003105 0.000537 0.004855 0.005149 -0.015123 5Cl 3pz 0.009628 -0.134745 -0.030422 0.115053 0.049635 -0.064431 5Cl 3px -0.048334 -0.020091 -0.007859 0.040072 0.084692 -0.086602 5Cl 3py 0.028466 0.013115 -0.001670 -0.023049 -0.023767 0.070413 5Cl 4pz -0.017432 0.081779 0.018493 -0.050581 -0.028740 0.037267 5Cl 4px -0.086501 0.023890 -0.002690 -0.068678 -0.064734 0.056453 5Cl 4py 0.049724 -0.010081 -0.016160 0.039749 0.006979 -0.056819 5Cl 5pz -0.004364 -0.201315 -0.046656 0.029350 -0.001308 0.001945 5Cl 5px -0.450336 -0.085448 0.023904 -0.019159 0.047914 0.007511 5Cl 5py 0.261695 0.027941 0.084613 0.011403 0.048405 0.054714 5Cl 1dz2 -0.112836 0.090950 0.020323 -0.081543 0.032744 -0.042034 5Cl 1dxz -0.019562 0.143152 0.051948 -0.091066 -0.054483 0.019410 5Cl 1dyz 0.010345 -0.092121 0.012361 0.051400 -0.025739 -0.055923 5Cl 1dx2y2 0.010755 -0.006025 -0.034238 -0.026153 -0.119858 -0.017323 5Cl 1dxy -0.018777 0.026466 -0.013436 0.046111 0.016842 -0.120832 5Cl 2dz2 -0.126139 0.071464 0.015737 -0.022072 -0.014165 0.018653 5Cl 2dxz 0.096963 0.026375 0.000870 0.003468 0.013478 -0.000951 5Cl 2dyz -0.055945 -0.013146 -0.012632 -0.000978 0.010978 0.015254 5Cl 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0Fe 1dxy 0.010423 0.002483 0.000154 -0.003144 -0.000975 -0.000072 0Fe 2dz2 -0.002061 0.000768 -0.000031 -0.000197 -0.000875 -0.029549 0Fe 2dxz -0.049502 -0.007871 0.000670 -0.016714 -0.003411 0.000892 0Fe 2dyz 0.011395 -0.046572 -0.000117 -0.004045 0.017129 -0.000815 0Fe 2dx2y2 -0.017768 0.096894 -0.000021 -0.001904 0.009795 0.000088 0Fe 2dxy 0.095364 0.019401 0.000890 -0.010183 -0.002958 -0.000307 0Fe 3dz2 0.010826 -0.003231 0.001574 -0.005131 0.013076 0.725588 0Fe 3dxz 0.256244 0.041066 -0.005065 0.109719 0.022217 -0.025364 0Fe 3dyz -0.058682 0.241298 0.000606 0.026295 -0.112254 0.015905 0Fe 3dx2y2 0.089605 -0.489976 0.000248 0.010312 -0.055161 -0.000781 0Fe 3dxy -0.482027 -0.098313 -0.004691 0.058067 0.017334 0.001392 0Fe 4pz 0.039509 -0.012592 -0.007931 0.041693 -0.044725 -3.651582 0Fe 4px 1.774647 0.352473 0.016026 -0.034420 -0.011903 0.070841 0Fe 4py -0.355004 1.772318 0.001027 -0.008686 0.037218 -0.037955 0Fe 4dz2 0.000963 0.000411 0.001508 -0.010775 0.003118 0.730743 0Fe 4dxz 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2dxz -0.251267 -0.044131 -0.004106 0.027312 0.007022 0.028368 1N 2dyz 0.054162 -0.242764 0.000219 0.007232 -0.030383 -0.015091 1N 2dx2y2 -0.041934 0.244558 -0.000044 0.000604 -0.004354 -0.000359 1N 2dxy 0.235552 0.050995 0.000686 0.003426 0.000925 -0.000270 1N 1f0 -0.000736 0.000356 0.000047 -0.000192 0.000246 0.007874 1N 1f+1 -0.008911 -0.001876 -0.000042 -0.000269 -0.000075 -0.000430 1N 1f-1 0.001675 -0.009023 -0.000006 -0.000036 0.000277 0.000227 1N 1f+2 0.000819 -0.002845 0.000043 0.000118 -0.000447 -0.000056 1N 1f-2 -0.003440 -0.000405 -0.000026 0.000469 0.000117 0.000046 1N 1f+3 0.000105 -0.000008 -0.001468 -0.000078 -0.000033 0.000121 1N 1f-3 -0.000081 -0.000159 0.000007 0.000032 -0.000019 -0.001438 2O 1s 0.000010 0.000008 -0.000025 0.000153 -0.000104 -0.015961 2O 2s 0.000007 0.000030 -0.000059 0.000372 -0.000231 -0.040783 2O 3s 0.000649 -0.000516 -0.000147 0.000287 -0.001002 0.033251 2O 4s -0.003556 0.001754 0.002874 -0.014248 0.014084 1.163984 2O 5s -0.000742 0.006648 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-0.000120 -0.112535 2O 2dxz -0.339971 -0.072880 -0.000307 -0.030151 -0.006252 0.005329 2O 2dyz 0.064264 -0.345909 -0.000022 -0.006098 0.029374 -0.003044 2O 2dx2y2 0.050420 -0.218787 0.000121 0.001318 -0.003415 0.000119 2O 2dxy -0.229109 -0.036370 -0.000782 0.003936 0.000689 0.000497 2O 1f0 0.000035 0.000086 0.000028 -0.000104 0.000124 -0.005471 2O 1f+1 0.003507 0.000827 0.000075 -0.001303 -0.000302 0.000272 2O 1f-1 -0.000592 0.003668 -0.000017 -0.000310 0.001378 -0.000171 2O 1f+2 -0.000800 0.003414 -0.000005 0.000080 -0.000117 -0.000009 2O 1f-2 0.003554 0.000552 0.000015 0.000061 -0.000048 -0.000008 2O 1f+3 0.000020 0.000104 -0.000021 -0.000001 -0.000004 0.000005 2O 1f-3 0.000103 -0.000028 0.000001 0.000002 -0.000002 -0.000006 3Cl 1s -0.002760 0.013894 0.000004 -0.000002 0.000021 -0.001259 3Cl 2s -0.001572 0.007904 0.000001 -0.000012 0.000040 -0.000332 3Cl 3s 0.020452 -0.102955 -0.000028 0.000002 -0.000119 0.009482 3Cl 4s -0.128948 0.649129 0.000153 0.000282 -0.000390 -0.063272 3Cl 5s 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0.000167 -0.001983 0.008116 -0.047432 3Cl 1dz2 0.069305 -0.382906 -0.020568 0.101484 -0.512248 0.503067 3Cl 1dxz -0.164604 -0.024219 -0.660938 -0.299589 -0.039056 -0.026589 3Cl 1dyz 0.026866 -0.093966 -0.003197 -0.110029 0.479088 0.094057 3Cl 1dx2y2 0.051891 -0.231459 0.010125 -0.121941 0.574613 -0.270594 3Cl 1dxy 0.339522 0.070532 -0.144135 -0.048980 -0.023046 -0.000172 3Cl 2dz2 -0.058457 0.318855 0.015647 -0.076946 0.390656 -0.432584 3Cl 2dxz 0.118793 0.019164 0.504351 0.232780 0.030609 0.021757 3Cl 2dyz 0.013117 -0.091906 0.002466 0.086000 -0.374322 -0.083241 3Cl 2dx2y2 -0.071268 0.338115 -0.007759 0.095544 -0.449561 0.188974 3Cl 2dxy -0.205453 -0.040450 0.111319 0.037856 0.017640 0.000512 3Cl 1f0 0.014859 -0.080712 -0.000127 -0.001712 0.005789 0.004185 3Cl 1f+1 -0.020819 -0.003115 -0.002292 -0.007859 -0.001386 -0.001193 3Cl 1f-1 0.012649 -0.072046 -0.000222 0.008169 -0.032984 -0.035983 3Cl 1f+2 0.018235 -0.088626 -0.000193 -0.003567 0.014684 -0.023617 3Cl 1f-2 -0.050305 -0.010056 -0.004365 0.012327 0.003746 0.001480 3Cl 1f+3 -0.006504 -0.002857 -0.003979 0.028681 0.006594 -0.000048 3Cl 1f-3 -0.022119 0.106005 0.000140 -0.004217 0.018960 0.000235 4Cl 1s -0.010649 -0.009349 -0.000084 0.000080 0.000008 -0.001289 4Cl 2s -0.006047 -0.005356 -0.000053 0.000093 -0.000006 -0.000376 4Cl 3s 0.078911 0.069269 0.000624 -0.000565 -0.000067 0.009700 4Cl 4s -0.497647 -0.436318 -0.003879 0.002744 0.000513 -0.064526 4Cl 5s 1.093835 0.958092 0.008360 -0.007526 -0.000853 0.161606 4Cl 1pz 0.017502 0.015297 -0.000044 0.000691 -0.000372 -0.009939 4Cl 1px -0.003032 -0.006212 0.003646 -0.000583 -0.001884 -0.024741 4Cl 1py -0.005621 0.001815 -0.006605 0.001078 0.003066 -0.014457 4Cl 2pz 0.013696 0.011955 -0.000271 0.001415 -0.000533 -0.008806 4Cl 2px 0.011660 0.006439 0.004587 -0.000695 -0.002516 -0.026305 4Cl 2py 0.002593 0.009186 -0.007991 0.001532 0.003962 -0.015390 4Cl 3pz -0.066036 -0.057683 0.001094 -0.006487 0.002538 0.042489 4Cl 3px -0.053413 -0.028833 -0.021694 0.003193 0.011861 0.127136 4Cl 3py -0.010987 -0.043012 0.037968 -0.007256 -0.018716 0.074323 4Cl 4pz 0.011643 0.010115 -0.001442 0.008166 -0.002515 0.000222 4Cl 4px 0.140251 0.110060 0.017376 -0.002587 -0.010465 -0.076982 4Cl 4py 0.066135 0.081099 -0.028734 0.006799 0.016278 -0.044627 4Cl 5pz -0.240452 -0.208732 -0.001788 -0.024354 0.008316 -0.038613 4Cl 5px 0.353596 0.343057 0.001604 -0.003720 0.019251 0.042085 4Cl 5py 0.236495 0.149620 0.004048 -0.014832 -0.028323 0.023226 4Cl 1dz2 0.288233 0.260664 0.042054 -0.511381 0.149584 0.497749 4Cl 1dxz -0.123810 0.011458 0.349038 -0.415684 -0.000791 -0.099629 4Cl 1dyz 0.065844 -0.129637 -0.574150 -0.207998 0.290028 -0.030554 4Cl 1dx2y2 -0.287228 0.152084 -0.110616 -0.266936 0.117914 0.132547 4Cl 1dxy -0.038844 -0.265245 0.103350 -0.491816 0.127444 0.221053 4Cl 2dz2 -0.240460 -0.216881 -0.032014 0.392647 -0.115020 -0.429253 4Cl 2dxz -0.018538 -0.102103 -0.267874 0.324286 0.000731 0.086343 4Cl 2dyz -0.108389 0.041012 0.437128 0.161145 -0.224984 0.027663 4Cl 2dx2y2 0.251924 -0.024111 0.085625 0.207546 -0.091312 -0.091761 4Cl 2dxy 0.153422 0.274670 -0.079081 0.382911 -0.099492 -0.152673 4Cl 1f0 0.060346 0.052742 -0.001153 0.010664 -0.003183 -0.000353 4Cl 1f+1 -0.054979 -0.034519 -0.000181 0.025200 -0.012284 0.030932 4Cl 1f-1 -0.013152 -0.038441 -0.004549 0.015586 0.002817 0.019700 4Cl 1f+2 -0.006940 -0.062856 -0.001024 -0.011736 -0.008250 0.009808 4Cl 1f-2 -0.075591 -0.030666 0.001083 -0.006966 0.009341 0.020412 4Cl 1f+3 0.003423 -0.007754 -0.003670 -0.009241 -0.027546 0.001580 4Cl 1f-3 -0.082957 -0.069328 -0.001658 0.013825 -0.004021 0.003495 5Cl 1s 0.013415 -0.004620 0.000055 -0.000049 -0.000117 -0.001342 5Cl 2s 0.007624 -0.002668 0.000022 -0.000091 -0.000125 -0.000399 5Cl 3s -0.099406 0.034225 -0.000410 0.000339 0.000844 0.010103 5Cl 4s 0.626786 -0.215253 0.002622 -0.001161 -0.004540 -0.067278 5Cl 5s -1.377977 0.472315 -0.005806 0.002878 0.010046 0.168712 5Cl 1pz -0.022198 0.007521 0.000239 -0.000511 -0.000481 -0.008899 5Cl 1px -0.004189 0.004398 0.003529 -0.001666 0.001410 0.025193 5Cl 1py 0.004552 0.003764 0.006420 -0.001846 0.002294 -0.014865 5Cl 2pz -0.016567 0.005538 0.000591 -0.001216 -0.000985 -0.007851 5Cl 2px 0.014040 -0.001583 0.004348 -0.001907 0.001932 0.026637 5Cl 2py -0.005926 0.007446 0.007703 -0.002629 0.002892 -0.015804 5Cl 3pz 0.080085 -0.026829 -0.002518 0.005470 0.004540 0.037733 5Cl 3px -0.064155 0.006714 -0.020601 0.009093 -0.009032 -0.128769 5Cl 3py 0.026624 -0.035339 -0.036723 0.012340 -0.013767 0.076329 5Cl 4pz -0.006801 0.001850 0.002800 -0.007418 -0.005714 0.002511 5Cl 4px 0.172306 -0.047946 0.016138 -0.006879 0.007881 0.076308 5Cl 4py -0.092579 0.049832 0.027804 -0.011801 0.011982 -0.045595 5Cl 5pz 0.320995 -0.110073 0.001408 0.019231 0.015747 -0.042118 5Cl 5px 0.443626 -0.178957 0.000531 0.005804 -0.022447 -0.042634 5Cl 5py -0.277039 0.049042 -0.003715 0.025538 -0.017106 0.024477 5Cl 1dz2 -0.369901 0.126522 -0.016246 0.358597 0.340324 0.509970 5Cl 1dxz -0.075155 -0.058435 0.358407 -0.397102 -0.192478 0.058203 5Cl 1dyz -0.018922 -0.134228 0.574867 0.047513 0.343977 -0.039826 5Cl 1dx2y2 0.212476 0.255052 0.092645 0.202730 0.223871 0.128993 5Cl 1dxy -0.137809 0.234570 0.079757 -0.387098 -0.342175 -0.229414 5Cl 2dz2 0.297238 -0.101660 0.011570 -0.273837 -0.261339 -0.438815 5Cl 2dxz -0.086594 0.091881 -0.275021 0.309631 0.150763 -0.049536 5Cl 2dyz 0.096855 0.069965 -0.437798 -0.036811 -0.267281 0.033487 5Cl 2dx2y2 -0.220670 -0.124042 -0.071073 -0.158455 -0.173483 -0.088454 5Cl 2dxy 0.243891 -0.197830 -0.061284 0.301447 0.265591 0.158507 5Cl 1f0 -0.082870 0.027095 0.000559 -0.006315 -0.005059 -0.002425 5Cl 1f+1 -0.053757 0.005210 -0.002199 0.020601 0.022914 -0.028191 5Cl 1f-1 0.021977 -0.030965 0.003483 -0.015222 -0.005338 0.017096 5Cl 1f+2 0.033871 -0.055767 0.001421 0.013430 -0.005423 0.011817 5Cl 1f-2 -0.088508 0.004029 0.000382 -0.001394 -0.011260 -0.022277 5Cl 1f+3 0.003289 0.005576 -0.004628 -0.019467 0.020236 -0.001602 5Cl 1f-3 0.099027 -0.032946 0.001987 -0.009612 -0.009752 0.001926 114 115 116 117 118 119 1.71163 1.74013 1.74038 1.79406 1.80528 1.80681 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000007 -0.000036 0.000051 0.009831 0.000503 -0.000102 0Fe 2s 0.000010 0.000191 -0.000099 -0.017526 -0.000856 0.000112 0Fe 3s 0.000109 -0.000187 0.000539 0.106148 0.005476 -0.001208 0Fe 4s -0.000303 -0.002426 0.001021 0.054587 0.000465 0.000681 0Fe 5s 0.003115 0.050069 -0.030797 -3.090054 -0.127039 0.003762 0Fe 6s 0.000024 -0.001242 0.000756 0.111077 0.003721 -0.000084 0Fe 1pz 0.000096 -0.000325 -0.001793 0.068901 0.006199 -0.002925 0Fe 1px -0.000551 -0.046980 -0.048911 -0.001235 -0.009839 -0.097876 0Fe 1py -0.000104 -0.048526 0.045229 0.005522 -0.099828 0.009967 0Fe 2pz -0.000360 0.001274 0.007010 -0.255220 -0.023371 0.011442 0Fe 2px 0.002160 0.184041 0.191571 0.004518 0.039138 0.389711 0Fe 2py 0.000394 0.190054 -0.177142 -0.021758 0.397383 -0.039672 0Fe 3pz 0.000532 -0.001805 -0.011851 0.308168 0.030897 -0.018484 0Fe 3px -0.004535 -0.310169 -0.322900 -0.004763 -0.067034 -0.667757 0Fe 3py -0.000558 -0.320133 0.298297 0.035331 -0.681733 0.068234 0Fe 1dz2 0.000007 -0.000713 0.000010 0.063509 0.003548 -0.001500 0Fe 1dxz -0.000292 -0.006161 -0.006848 -0.002267 -0.002780 -0.031793 0Fe 1dyz -0.000036 -0.006005 0.006015 0.002711 -0.031361 0.003422 0Fe 1dx2y2 0.000056 0.008888 -0.007962 -0.000569 0.018630 -0.001064 0Fe 1dxy 0.000077 0.008493 0.008830 -0.000107 0.002368 0.017955 0Fe 2dz2 -0.000013 -0.000511 -0.000843 0.039330 0.002382 0.000610 0Fe 2dxz -0.000642 -0.015212 -0.017766 -0.001456 0.002806 0.026724 0Fe 2dyz -0.000174 -0.015697 0.015927 -0.000818 0.025839 -0.002056 0Fe 2dx2y2 0.000121 0.035637 -0.032137 -0.000447 0.014219 -0.002148 0Fe 2dxy 0.000986 0.033206 0.034788 -0.000107 0.000885 0.013383 0Fe 3dz2 0.000809 0.008566 0.001412 -0.285611 -0.009947 -0.006291 0Fe 3dxz 0.005341 0.093428 0.109265 0.009959 -0.012801 -0.125860 0Fe 3dyz 0.000878 0.096000 -0.097050 0.003213 -0.119362 0.009259 0Fe 3dx2y2 -0.000714 -0.203940 0.183465 -0.000715 -0.058841 0.009920 0Fe 3dxy -0.007121 -0.190198 -0.199819 0.001241 -0.003787 -0.052296 0Fe 4pz -0.002772 -0.031804 0.047702 1.472313 0.041809 0.031941 0Fe 4px 0.023837 0.692808 0.725120 -0.038405 0.105340 1.025526 0Fe 4py 0.000480 0.715874 -0.666126 -0.023881 1.072258 -0.111252 0Fe 4dz2 -0.001206 0.003179 0.017357 0.211925 0.013630 -0.001600 0Fe 4dxz 0.004391 0.247805 0.278803 -0.005281 -0.009605 -0.034904 0Fe 4dyz 0.002742 0.266904 -0.259784 0.011704 -0.032992 -0.000468 0Fe 4dx2y2 -0.001608 -0.308780 0.275662 0.003647 -0.110833 0.013364 0Fe 4dxy -0.005201 -0.287050 -0.297102 0.000701 -0.011810 -0.106318 0Fe 1f0 0.000001 0.000187 0.000127 -0.012996 -0.000460 -0.000620 0Fe 1f+1 -0.000065 0.002110 0.001856 0.000692 -0.001450 -0.013274 0Fe 1f-1 -0.000006 0.002764 -0.002067 0.000477 -0.013530 0.001004 0Fe 1f+2 -0.000718 0.007830 -0.007308 0.000577 -0.005466 0.000886 0Fe 1f-2 -0.000116 0.007374 0.008101 -0.000442 -0.000148 -0.006523 0Fe 1f+3 0.030327 -0.000102 -0.000274 0.000180 -0.000054 0.000255 0Fe 1f-3 -0.000181 -0.000074 0.000386 0.015896 0.000800 -0.000228 1N 1s -0.000051 0.000279 -0.000117 -0.048960 -0.002750 0.000427 1N 2s -0.000165 0.000888 -0.000364 -0.163813 -0.009323 0.001471 1N 3s 0.001326 -0.006354 0.001552 1.642893 0.102429 -0.017077 1N 4s -0.002138 0.017412 -0.003367 -4.618684 -0.302270 0.048546 1N 5s -0.002519 -0.031011 0.020532 0.315210 -0.025117 0.015150 1N 1pz 0.000088 -0.001445 -0.001174 0.091845 0.001564 0.004303 1N 1px -0.000310 -0.054654 -0.061108 -0.001900 0.018011 0.183387 1N 1py -0.000577 -0.061845 0.057964 -0.011700 0.181419 -0.015954 1N 2pz 0.000529 -0.000473 -0.000399 1.605535 0.124429 -0.025071 1N 2px 0.001010 0.085681 0.093840 -0.036135 -0.014229 -0.117113 1N 2py 0.000653 0.093486 -0.087740 0.029270 -0.111922 0.008627 1N 3pz -0.002164 -0.047574 0.030471 3.763404 0.188878 -0.012103 1N 3px -0.000467 0.058566 0.063602 -0.077440 -0.016696 -0.089504 1N 3py 0.002412 0.069395 -0.064686 0.048876 -0.094101 0.010546 1N 1dz2 -0.000010 0.000096 0.000344 -0.000588 -0.000158 0.000276 1N 1dxz 0.000043 0.005743 0.005744 0.000102 0.000498 0.005721 1N 1dyz 0.000059 0.006260 -0.005543 -0.000254 0.005790 -0.000611 1N 1dx2y2 0.000057 0.008187 -0.007790 0.000119 -0.001392 -0.000123 1N 1dxy 0.000129 0.007697 0.008571 0.000022 -0.000199 -0.001348 1N 2dz2 -0.000718 -0.005935 0.001877 -0.522852 -0.041769 -0.003739 1N 2dxz -0.001139 -0.048761 -0.053676 0.021572 -0.035782 -0.380509 1N 2dyz 0.000491 -0.044491 0.046114 0.008712 -0.383209 0.037248 1N 2dx2y2 0.000685 0.110269 -0.099612 0.000203 0.010449 0.006739 1N 2dxy 0.002306 0.102376 0.108055 -0.000339 0.008847 -0.002354 1N 1f0 0.000030 -0.000147 -0.000529 0.062794 0.004905 -0.001403 1N 1f+1 -0.000037 -0.004545 -0.004470 -0.003452 -0.001147 -0.008996 1N 1f-1 -0.000027 -0.004923 0.004279 0.002229 -0.009060 0.000886 1N 1f+2 -0.000038 -0.004203 0.004158 0.000031 -0.000174 0.000321 1N 1f-2 -0.000126 -0.004168 -0.004803 -0.000107 0.000200 -0.000374 1N 1f+3 0.000800 -0.000194 -0.000018 -0.000063 0.000008 0.000186 1N 1f-3 -0.000014 -0.000091 -0.000166 0.002179 -0.000140 0.000014 2O 1s 0.000005 -0.000110 0.000070 0.005184 0.000114 0.000026 2O 2s 0.000019 -0.000288 0.000164 0.020713 0.000822 -0.000039 2O 3s -0.000231 0.000433 0.000384 -0.276618 -0.019298 0.003670 2O 4s 0.000926 0.007879 -0.007942 0.733911 0.071037 -0.018516 2O 5s 0.000164 -0.037986 0.018182 4.979780 0.294287 -0.032427 2O 1pz -0.000031 -0.001443 -0.000074 0.243268 0.016526 -0.002917 2O 1px -0.000359 -0.018372 -0.019321 -0.005182 -0.004857 -0.046876 2O 1py -0.000016 -0.019534 0.018051 0.004556 -0.047335 0.004855 2O 2pz 0.000729 0.002334 -0.004318 0.947072 0.076147 -0.017053 2O 2px -0.000103 -0.002153 -0.001629 -0.020916 -0.005812 -0.038761 2O 2py 0.000156 -0.001055 0.001076 0.013517 -0.038760 0.003601 2O 3pz 0.000380 -0.011140 0.003021 1.854798 0.117530 -0.017105 2O 3px -0.000092 -0.032396 -0.035084 -0.043968 -0.011274 -0.098632 2O 3py -0.000751 -0.035563 0.033401 0.027151 -0.095892 0.008869 2O 1dz2 -0.000002 -0.000042 0.000043 -0.001039 -0.000229 0.000173 2O 1dxz 0.000011 0.000148 0.000106 -0.000026 0.000305 0.002694 2O 1dyz -0.000020 0.000087 -0.000070 -0.000142 0.002768 -0.000273 2O 1dx2y2 -0.000000 0.000108 -0.000109 -0.000013 0.000270 -0.000088 2O 1dxy 0.000000 0.000119 0.000130 0.000001 -0.000029 0.000350 2O 2dz2 0.000073 -0.003861 -0.005182 0.879171 0.068797 -0.023589 2O 2dxz -0.001629 -0.084415 -0.084744 -0.034935 -0.035259 -0.337225 2O 2dyz -0.000418 -0.087393 0.079065 0.035075 -0.338734 0.032804 2O 2dx2y2 -0.000386 -0.059540 0.058471 -0.000658 0.009273 0.007133 2O 2dxy -0.001544 -0.057464 -0.065641 -0.000729 0.007486 0.000992 2O 1f0 0.000033 -0.000168 -0.000404 0.065234 0.004749 -0.000859 2O 1f+1 -0.000040 -0.003264 -0.003696 -0.003603 -0.000258 0.000015 2O 1f-1 -0.000022 -0.003443 0.003392 0.001796 -0.000001 0.000031 2O 1f+2 0.000017 0.002749 -0.002301 0.000075 -0.000045 -0.000020 2O 1f-2 0.000049 0.002459 0.002392 -0.000069 0.000003 -0.000109 2O 1f+3 0.000016 0.000108 -0.000031 -0.000001 -0.000001 -0.000005 2O 1f-3 0.000001 0.000027 0.000103 0.000077 0.000006 -0.000003 3Cl 1s 0.000017 0.007426 -0.006885 -0.002064 0.003743 -0.000401 3Cl 2s 0.000001 0.004364 -0.004034 -0.001398 0.001575 -0.000175 3Cl 3s -0.000132 -0.055406 0.051372 0.015389 -0.028476 0.003045 3Cl 4s 0.000961 0.349028 -0.323709 -0.096114 0.208179 -0.022003 3Cl 5s -0.003079 -0.830940 0.771302 0.251975 -0.555128 0.058393 3Cl 1pz 0.000730 -0.008155 0.007924 -0.009950 0.000141 -0.000379 3Cl 1px 0.033871 0.009609 0.010441 0.000211 -0.001037 -0.012789 3Cl 1py -0.000257 -0.026229 0.024578 0.002275 -0.041424 0.004273 3Cl 2pz 0.000838 -0.005834 0.005784 -0.011934 0.001969 -0.000604 3Cl 2px 0.037937 0.010322 0.011344 0.000234 -0.001147 -0.013846 3Cl 2py -0.000258 -0.021292 0.020046 0.000949 -0.039412 0.004072 3Cl 3pz -0.004057 0.029416 -0.029130 0.058910 -0.008997 0.002904 3Cl 3px -0.183661 -0.050192 -0.055112 -0.001166 0.005605 0.068061 3Cl 3py 0.001273 0.105919 -0.099710 -0.005259 0.195140 -0.020188 3Cl 4pz 0.002934 -0.000240 0.001321 -0.048860 0.006493 -0.001735 3Cl 4px 0.124910 0.028610 0.032231 0.000837 -0.002470 -0.032697 3Cl 4py -0.000712 -0.025502 0.024839 -0.008160 -0.075733 0.008068 3Cl 5pz 0.000430 0.099630 -0.091664 -0.130962 0.199841 -0.023485 3Cl 5px 0.017584 0.027014 0.032077 0.002775 -0.012099 -0.101333 3Cl 5py 0.000894 0.333538 -0.309375 -0.081871 0.187540 -0.019396 3Cl 1dz2 -0.004843 0.130872 -0.083046 0.250789 0.433852 -0.050088 3Cl 1dxz -0.140163 0.549997 0.608098 -0.010834 -0.027556 -0.195651 3Cl 1dyz 0.013173 0.069215 -0.069891 -0.379949 0.169473 -0.028922 3Cl 1dx2y2 0.004165 -0.226736 0.186206 -0.136907 0.313049 -0.028194 3Cl 1dxy 0.657795 -0.107623 -0.107578 0.010476 -0.040325 -0.398632 3Cl 2dz2 0.003934 -0.078586 0.040651 -0.222423 -0.383340 0.044834 3Cl 2dxz 0.109271 -0.463287 -0.513079 0.009521 0.026444 0.186789 3Cl 2dyz -0.010601 -0.113982 0.110810 0.359183 -0.213604 0.033062 3Cl 2dx2y2 -0.003201 0.266382 -0.226536 0.118462 -0.237080 0.020745 3Cl 2dxy -0.519772 0.097395 0.096067 -0.009714 0.039518 0.383836 3Cl 1f0 0.000299 -0.035713 0.029613 -0.071406 -0.102961 0.010254 3Cl 1f+1 0.006961 -0.034945 -0.039582 0.003697 0.002123 0.012453 3Cl 1f-1 0.000467 -0.038287 0.031498 -0.060548 -0.213161 0.023373 3Cl 1f+2 0.000116 -0.017982 0.017949 0.011678 -0.118397 0.009054 3Cl 1f-2 0.007485 -0.066673 -0.073442 0.003203 0.008973 0.070903 3Cl 1f+3 -0.001164 0.011386 0.012760 -0.000155 0.002541 0.051715 3Cl 1f-3 0.000735 0.015382 -0.018462 -0.070271 0.225506 -0.020930 4Cl 1s -0.000278 -0.009795 -0.003079 -0.001951 -0.002239 -0.002626 4Cl 2s -0.000235 -0.005721 -0.001839 -0.001423 -0.000893 -0.000965 4Cl 3s 0.002051 0.073092 0.022966 0.014508 0.017043 0.020052 4Cl 4s -0.011891 -0.460929 -0.144203 -0.088118 -0.125269 -0.151399 4Cl 5s 0.023848 1.096567 0.341263 0.226496 0.339085 0.419065 4Cl 1pz -0.000164 0.011118 0.003357 -0.009087 -0.000463 -0.000565 4Cl 1px -0.017036 -0.032632 -0.002531 0.000242 -0.015550 -0.031682 4Cl 1py 0.029408 -0.014163 -0.017208 0.000798 -0.021707 -0.009808 4Cl 2pz -0.000292 0.008171 0.002171 -0.010747 -0.001719 -0.001952 4Cl 2px -0.019114 -0.027198 -0.000295 0.001331 -0.013618 -0.030406 4Cl 2py 0.033159 -0.010713 -0.017221 0.001451 -0.021907 -0.008422 4Cl 3pz 0.001339 -0.041046 -0.011260 0.053169 0.007864 0.008903 4Cl 3px 0.092161 0.134930 0.002270 -0.006175 0.068156 0.150483 4Cl 3py -0.160492 0.053708 0.083992 -0.006928 0.108204 0.042217 4Cl 4pz -0.001300 0.002249 -0.000953 -0.044272 -0.006660 -0.004850 4Cl 4px -0.062100 -0.037192 0.010879 0.011584 -0.020793 -0.056612 4Cl 4py 0.110387 -0.008121 -0.041093 0.008155 -0.046921 -0.012631 4Cl 5pz -0.003260 -0.131112 -0.043650 -0.116887 -0.122953 -0.163509 4Cl 5px 0.000711 0.378777 0.138804 0.065070 0.140891 0.085439 4Cl 5py 0.020656 0.227331 0.032386 0.038774 -0.020348 0.115865 4Cl 1dz2 0.005657 -0.164513 -0.021519 0.281990 -0.225261 -0.349609 4Cl 1dxz 0.085414 -0.047313 0.426060 0.305697 0.180703 0.078403 4Cl 1dyz -0.121230 0.243889 -0.667831 0.208199 -0.087430 0.169906 4Cl 1dx2y2 0.565321 -0.191666 0.078531 0.058344 -0.190804 0.348730 4Cl 1dxy -0.339768 -0.227197 -0.130599 0.086735 0.343468 0.123106 4Cl 2dz2 -0.005895 0.096566 0.005623 -0.251736 0.198773 0.312257 4Cl 2dxz -0.068982 -0.023765 -0.381131 -0.286926 -0.197869 -0.108178 4Cl 2dyz 0.093784 -0.241783 0.551143 -0.193675 0.069020 -0.180844 4Cl 2dx2y2 -0.446065 0.215195 -0.058057 -0.051280 0.204367 -0.309056 4Cl 2dxy 0.272439 0.276227 0.140671 -0.075008 -0.298164 -0.075913 4Cl 1f0 -0.001960 0.051319 0.008589 -0.082974 0.058245 0.086061 4Cl 1f+1 -0.001454 -0.036423 -0.034735 0.069587 -0.107450 -0.148750 4Cl 1f-1 0.004293 -0.036761 0.035222 0.035477 -0.050566 -0.094756 4Cl 1f+2 0.010067 -0.038419 0.083446 -0.007437 0.013592 -0.081988 4Cl 1f-2 -0.004041 -0.006408 -0.055890 -0.000673 -0.095358 -0.067017 4Cl 1f+3 -0.005563 0.004877 -0.020919 -0.001762 0.042471 -0.035860 4Cl 1f-3 0.002842 -0.024309 -0.009425 -0.049360 -0.140997 -0.187212 5Cl 1s 0.000277 0.002414 0.009910 -0.002064 -0.001591 0.003126 5Cl 2s 0.000250 0.001428 0.005797 -0.001517 -0.000614 0.001216 5Cl 3s -0.002034 -0.018003 -0.073949 0.015341 0.012117 -0.023834 5Cl 4s 0.011421 0.113205 0.466238 -0.092941 -0.089487 0.177777 5Cl 5s -0.021746 -0.268098 -1.109675 0.235179 0.244176 -0.486428 5Cl 1pz -0.000141 -0.002338 -0.012751 -0.009212 0.000327 -0.001477 5Cl 1px -0.017208 -0.000440 -0.031904 0.000419 0.008820 -0.034350 5Cl 1py -0.029274 0.016414 0.015115 0.000594 -0.019266 0.013902 5Cl 2pz -0.000012 -0.001124 -0.009603 -0.011002 -0.000614 0.000031 5Cl 2px -0.019445 0.001271 -0.026498 -0.000541 0.007208 -0.032861 5Cl 2py -0.032904 0.016566 0.011681 0.001229 -0.019643 0.012571 5Cl 3pz 0.000132 0.006208 0.048084 0.054361 0.002523 0.000664 5Cl 3px 0.093643 -0.005626 0.131519 0.002366 -0.036371 0.162602 5Cl 3py 0.159384 -0.080830 -0.058415 -0.005917 0.097018 -0.062666 5Cl 4pz 0.000421 0.003510 -0.004544 -0.045455 -0.003622 0.000188 5Cl 4px -0.063727 0.012045 -0.035851 -0.008488 0.008386 -0.060999 5Cl 4py -0.109322 0.040470 0.010498 0.007647 -0.042694 0.021640 5Cl 5pz 0.004578 0.041005 0.148430 -0.123555 -0.090864 0.188518 5Cl 5px -0.000178 0.111549 0.377605 -0.063767 -0.114120 0.107944 5Cl 5py -0.019942 -0.017987 -0.229033 0.040812 -0.042995 -0.113756 5Cl 1dz2 -0.003028 0.045597 0.164740 0.257469 -0.164300 0.392391 5Cl 1dxz 0.069969 0.424301 -0.020933 -0.325846 -0.158757 0.061996 5Cl 1dyz 0.109635 0.673178 -0.202013 0.209906 -0.133180 -0.147626 5Cl 1dx2y2 -0.574554 -0.109059 0.182906 0.068628 -0.247018 -0.301150 5Cl 1dxy -0.335957 -0.138703 -0.232721 -0.095654 -0.310930 0.188225 5Cl 2dz2 0.003142 -0.030723 -0.100876 -0.228685 0.146461 -0.351915 5Cl 2dxz -0.057797 -0.376669 -0.051717 0.306045 0.170564 -0.100322 5Cl 2dyz -0.084789 -0.556915 0.210761 -0.196190 0.116166 0.163323 5Cl 2dx2y2 0.453974 0.089348 -0.204559 -0.060745 0.251346 0.261635 5Cl 2dxy 0.268853 0.141581 0.280655 0.082190 0.276257 -0.133007 5Cl 1f0 0.002226 -0.010278 -0.053900 -0.090325 0.048618 -0.111435 5Cl 1f+1 -0.003589 -0.040917 -0.029229 -0.059426 0.074381 -0.147747 5Cl 1f-1 -0.004333 -0.042322 0.032947 0.035226 -0.023870 0.096504 5Cl 1f+2 -0.012193 -0.082391 0.033623 -0.004150 0.025292 0.089698 5Cl 1f-2 -0.004565 -0.054533 -0.013503 -0.001041 0.088843 -0.103135 5Cl 1f+3 -0.007551 -0.027006 0.005435 0.000694 -0.047676 -0.020828 5Cl 1f-3 -0.002349 0.007380 0.023043 -0.048355 -0.099132 0.204286 120 121 122 123 124 125 1.84638 1.84693 1.84778 1.86152 1.90041 1.90191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000879 0.000703 0.010217 -0.013962 -0.000244 -0.000111 0Fe 2s -0.000343 -0.000222 -0.002828 -0.000726 -0.000114 -0.000014 0Fe 3s 0.011469 0.009252 0.135507 -0.195166 -0.003570 -0.001559 0Fe 4s -0.016600 -0.015080 -0.191743 0.152477 0.004830 0.001844 0Fe 5s 0.121109 0.129786 1.410163 0.181420 -0.020597 -0.010482 0Fe 6s -0.006560 -0.007304 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-0.005591 0Fe 4dx2y2 0.013649 -0.017781 0.000233 0.008922 -0.445075 -0.024412 0Fe 4dxy -0.009328 0.004512 0.000902 -0.001258 -0.010223 0.436657 0Fe 1f0 0.000313 -0.000595 -0.003393 -0.009968 0.000658 0.001695 0Fe 1f+1 0.012541 0.003894 -0.001487 0.000286 -0.001786 0.032494 0Fe 1f-1 -0.003559 0.013195 -0.001060 -0.000171 -0.032061 -0.001222 0Fe 1f+2 -0.002471 0.007061 -0.000465 0.000195 -0.007641 -0.001436 0Fe 1f-2 0.007711 0.001684 -0.000742 -0.000239 0.000703 0.009093 0Fe 1f+3 -0.000283 0.000152 -0.000101 0.000044 -0.000178 0.000056 0Fe 1f-3 -0.000249 -0.000598 -0.006550 0.005981 0.000406 0.000351 1N 1s -0.001824 -0.001580 -0.017682 0.004292 0.000125 -0.000135 1N 2s -0.006861 -0.005962 -0.067070 0.014291 0.000482 -0.000403 1N 3s 0.120774 0.106255 1.203546 -0.019177 -0.007680 0.000038 1N 4s -0.415408 -0.364703 -4.119071 -0.463886 0.021483 0.007954 1N 5s -0.245269 -0.225549 -2.595733 0.141245 0.019914 0.013519 1N 1pz -0.011495 -0.007044 -0.087212 -0.017832 -0.003773 -0.008616 1N 1px 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0.005102 -0.327679 -0.017360 1N 2dx2y2 -0.002576 0.005491 -0.001008 -0.001549 0.054641 -0.005395 1N 2dxy 0.002177 -0.000176 0.000169 0.000158 0.008924 -0.041137 1N 1f0 0.009513 0.008361 0.096295 0.005748 -0.000793 -0.000919 1N 1f+1 0.000420 -0.000362 -0.005456 -0.000282 0.000444 -0.007972 1N 1f-1 -0.000140 0.001265 0.003022 0.000219 0.007815 0.000256 1N 1f+2 0.001255 -0.004371 0.000348 0.000066 0.001135 0.000355 1N 1f-2 -0.004154 -0.001191 0.000492 0.000084 -0.000241 -0.001695 1N 1f+3 -0.000111 -0.000156 0.000033 0.000003 0.000049 -0.000353 1N 1f-3 -0.000464 -0.000261 -0.003488 -0.001627 -0.000322 -0.000049 2O 1s -0.000762 -0.000715 -0.008262 -0.001129 0.000069 0.000088 2O 2s -0.000954 -0.000956 -0.011125 -0.002496 0.000114 0.000202 2O 3s -0.034576 -0.030453 -0.348660 -0.009294 0.002188 0.000837 2O 4s 0.211440 0.190267 2.193915 0.012321 -0.016551 -0.010295 2O 5s 0.257807 0.212056 2.351086 0.871977 0.000067 -0.000290 2O 1pz 0.020605 0.017987 0.197446 0.093060 -0.000399 -0.000932 2O 1px 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0.007829 -0.295375 -0.015138 2O 2dx2y2 -0.000887 -0.007214 0.001403 0.000498 0.001589 -0.006663 2O 2dxy -0.000936 -0.003458 -0.000169 -0.000279 0.006420 0.004006 2O 1f0 0.008726 0.007803 0.088302 0.010524 -0.000635 -0.000608 2O 1f+1 -0.001048 -0.000596 -0.004819 -0.000562 0.000312 -0.005234 2O 1f-1 0.000383 -0.000244 0.002742 0.000287 0.005277 0.000164 2O 1f+2 0.000048 -0.000119 0.000054 -0.000033 0.001331 0.000243 2O 1f-2 -0.000279 -0.000080 -0.000068 0.000005 -0.000132 -0.001370 2O 1f+3 0.000000 -0.000004 0.000001 -0.000001 0.000039 -0.000010 2O 1f-3 -0.000017 -0.000016 -0.000111 -0.000055 -0.000014 -0.000039 3Cl 1s -0.003968 0.013270 -0.001806 0.004355 -0.000207 -0.000001 3Cl 2s -0.002760 0.009264 -0.001180 0.003044 0.000861 0.000042 3Cl 3s 0.029611 -0.098999 0.013561 -0.032330 0.002419 0.000044 3Cl 4s -0.176609 0.586615 -0.088024 0.174707 -0.067355 -0.002498 3Cl 5s 0.326386 -1.071371 0.183336 -0.263530 0.205739 0.007439 3Cl 1pz 0.003367 -0.009133 0.007292 -0.005250 0.013494 0.000383 3Cl 1px 0.003886 0.001279 -0.000742 0.000022 0.000325 -0.011896 3Cl 1py 0.015173 -0.048070 0.014393 -0.027051 0.008765 0.000118 3Cl 2pz 0.003135 -0.008468 0.006942 -0.006249 0.009814 0.000207 3Cl 2px 0.005079 0.001617 -0.000869 -0.000010 0.000370 -0.011351 3Cl 2py 0.014980 -0.047419 0.015151 -0.034014 0.002171 -0.000213 3Cl 3pz -0.016233 0.044635 -0.033968 0.032085 -0.049732 -0.001077 3Cl 3px -0.025693 -0.008224 0.004365 0.000029 -0.001863 0.056646 3Cl 3py -0.076270 0.242120 -0.075359 0.171356 -0.013144 0.000958 3Cl 4pz 0.015816 -0.056716 -0.002854 -0.036836 -0.028377 -0.001437 3Cl 4px 0.038016 0.012109 -0.004621 -0.000401 0.000837 0.002275 3Cl 4py 0.060555 -0.197273 0.056216 -0.196539 -0.037232 -0.002851 3Cl 5pz -0.101698 0.404464 0.154595 0.028509 0.193014 0.002329 3Cl 5px -0.128250 -0.044636 0.010620 0.002833 0.009747 -0.337583 3Cl 5py -0.201990 0.649823 -0.170028 0.294292 -0.209177 -0.007883 3Cl 1dz2 0.033641 -0.112447 0.139311 -0.182255 0.342354 0.013961 3Cl 1dxz 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0.041284 -0.127234 0.061979 -0.260870 -0.169928 -0.011130 4Cl 1s -0.009576 -0.009952 0.001016 0.004724 0.000066 0.000032 4Cl 2s -0.006719 -0.006957 0.000776 0.003326 -0.000551 0.000885 4Cl 3s 0.071449 0.074257 -0.007516 -0.035089 -0.000971 0.000531 4Cl 4s -0.424754 -0.441528 0.038323 0.191742 0.034834 -0.050045 4Cl 5s 0.779124 0.809925 -0.053873 -0.297761 -0.109133 0.167095 4Cl 1pz 0.008480 0.008211 0.003475 -0.004842 -0.006680 0.009591 4Cl 1px -0.028805 -0.034221 -0.003413 0.026133 -0.000667 -0.009696 4Cl 1py -0.020659 -0.014610 -0.001504 0.014059 0.012135 0.002495 4Cl 2pz 0.008260 0.007792 0.002856 -0.005909 -0.004410 0.005898 4Cl 2px -0.028141 -0.034378 -0.004269 0.032587 -0.003691 -0.004453 4Cl 2py -0.021257 -0.013619 -0.001966 0.017550 0.010083 0.005209 4Cl 3pz -0.042469 -0.040358 -0.013179 0.030149 0.022418 -0.030094 4Cl 3px 0.143037 0.174900 0.020269 -0.163691 0.016842 0.023857 4Cl 3py 0.107968 0.069461 0.009213 -0.088140 -0.051132 -0.025054 4Cl 4pz 0.043700 0.042588 -0.023618 -0.036887 0.021044 -0.035738 4Cl 4px -0.109365 -0.146284 -0.013594 0.181821 -0.015307 0.032383 4Cl 4py -0.096968 -0.046596 -0.007007 0.099234 -0.006860 0.019063 4Cl 5pz -0.255921 -0.269380 0.234388 0.048649 -0.115022 0.161554 4Cl 5px 0.374308 0.476359 0.020703 -0.269076 -0.244316 0.052937 4Cl 5py 0.316488 0.174196 0.020806 -0.157045 0.196016 0.243034 4Cl 1dz2 0.096419 0.102974 0.116390 -0.164894 -0.187203 0.276330 4Cl 1dxz 0.231453 0.441717 -0.451128 -0.141969 0.109076 -0.211313 4Cl 1dyz 0.368611 0.030419 -0.267115 -0.076729 0.114631 -0.080048 4Cl 1dx2y2 -0.016786 -0.332402 -0.059530 0.231571 0.326422 0.221973 4Cl 1dxy -0.387910 -0.216954 -0.141367 0.394435 -0.196178 -0.098298 4Cl 2dz2 -0.126841 -0.134052 -0.136925 0.177621 0.213784 -0.316881 4Cl 2dxz -0.283219 -0.491963 0.462620 0.150597 -0.095046 0.198261 4Cl 2dyz -0.392328 -0.062642 0.271172 0.081768 -0.118579 0.063515 4Cl 2dx2y2 0.045429 0.382676 0.059828 -0.237518 -0.381999 -0.214938 4Cl 2dxy 0.461007 0.280149 0.142363 -0.406896 0.186071 0.162345 4Cl 1f0 -0.073712 -0.076547 0.122812 0.116437 -0.026911 0.034822 4Cl 1f+1 0.007905 0.017796 0.071331 -0.102089 -0.181365 0.172421 4Cl 1f-1 0.016300 -0.000962 0.043926 -0.060180 0.015473 0.170557 4Cl 1f+2 -0.011606 0.102397 -0.066619 -0.081210 0.124051 -0.108628 4Cl 1f-2 0.106941 0.044739 -0.104741 -0.132451 0.102832 -0.220711 4Cl 1f+3 -0.071785 0.065884 -0.003239 -0.002008 -0.170532 -0.111389 4Cl 1f-3 0.091041 0.093542 0.040528 -0.255881 0.085074 -0.145238 5Cl 1s 0.013433 -0.003370 -0.001693 0.004431 0.000122 -0.000018 5Cl 2s 0.009455 -0.002335 -0.001100 0.003130 -0.000453 -0.000948 5Cl 3s -0.100207 0.025149 0.012704 -0.032893 -0.001328 -0.000675 5Cl 4s 0.593842 -0.149953 -0.081766 0.178356 0.032827 0.053256 5Cl 5s -1.084091 0.276126 0.165149 -0.272789 -0.098848 -0.176756 5Cl 1pz -0.012102 0.003288 0.006102 -0.005254 -0.006099 -0.009930 5Cl 1px -0.040976 0.013857 0.011413 -0.024892 0.001564 -0.009578 5Cl 1py 0.024594 -0.001563 -0.007054 0.013340 0.012382 -0.000806 5Cl 2pz -0.011802 0.002979 0.005389 -0.006504 -0.004057 -0.005615 5Cl 2px -0.040584 0.014385 0.012061 -0.031345 0.004096 -0.004300 5Cl 2py 0.024562 -0.000321 -0.007592 0.016827 0.010500 -0.003558 5Cl 3pz 0.061019 -0.015492 -0.026273 0.033073 0.020809 0.028914 5Cl 3px 0.206366 -0.073179 -0.060222 0.157371 -0.018862 0.023354 5Cl 3py -0.124898 0.001950 0.037934 -0.084437 -0.053302 0.016672 5Cl 4pz -0.069816 0.013943 -0.009716 -0.040550 0.016571 0.042306 5Cl 4px -0.164965 0.066541 0.046682 -0.176693 0.010869 0.029684 5Cl 4py 0.104523 0.012073 -0.032187 0.096145 -0.004877 -0.015869 5Cl 5pz 0.427318 -0.088193 0.150530 0.049531 -0.088460 -0.167974 5Cl 5px 0.539195 -0.206478 -0.137824 0.254788 0.245882 0.081002 5Cl 5py -0.353418 -0.017539 0.100437 -0.147780 0.213758 -0.227513 5Cl 1dz2 -0.067787 0.029240 0.170900 -0.152619 -0.169699 -0.311382 5Cl 1dxz 0.534860 -0.241090 0.344110 0.153132 -0.058673 -0.204387 5Cl 1dyz -0.396350 -0.184832 -0.170290 -0.081144 0.116363 0.084890 5Cl 1dx2y2 0.155339 -0.269675 -0.097754 0.223013 0.348016 -0.185726 5Cl 1dxy -0.396851 -0.002141 0.247873 -0.384154 0.194673 -0.085945 5Cl 2dz2 0.099867 -0.039617 -0.198609 0.163676 0.191490 0.352187 5Cl 2dxz -0.611308 0.257724 -0.338686 -0.161071 0.042030 0.186702 5Cl 2dyz 0.438471 0.169396 0.165969 0.086168 -0.120836 -0.065990 5Cl 2dx2y2 -0.200981 0.296438 0.107330 -0.227397 -0.402620 0.174870 5Cl 2dxy 0.488909 -0.012811 -0.268059 0.393625 -0.189232 0.149895 5Cl 1f0 0.130072 -0.019932 0.090620 0.124217 -0.006227 -0.018392 5Cl 1f+1 -0.017061 -0.006679 -0.088287 0.084045 0.174497 0.198718 5Cl 1f-1 0.004498 -0.002791 0.050979 -0.051035 0.023696 -0.181709 5Cl 1f+2 -0.056676 0.094031 -0.053394 -0.086284 0.093771 0.107311 5Cl 1f-2 0.144839 0.022519 0.068191 0.148595 -0.086294 -0.222889 5Cl 1f+3 -0.028177 -0.089119 0.012227 -0.002178 0.186870 -0.089958 5Cl 1f-3 -0.113637 0.035908 0.071432 -0.247299 0.064932 0.138926 126 127 128 129 130 131 1.92565 1.92600 1.97751 2.00282 2.01226 2.01273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000106 0.000099 -0.018111 -0.000048 0.000870 0.000255 0Fe 2s 0.000075 0.000040 -0.010085 -0.000041 0.000823 0.000229 0Fe 3s 0.001599 0.001431 -0.267278 -0.000726 0.013421 0.003912 0Fe 4s -0.001814 -0.002202 0.418701 0.001241 -0.021363 -0.005978 0Fe 5s -0.007591 0.013947 -2.923478 -0.006633 0.043989 0.005549 0Fe 6s -0.001829 -0.000972 0.040913 0.000358 -0.011191 -0.003158 0Fe 1pz -0.000906 -0.001876 0.027043 0.000068 -0.001865 -0.000685 0Fe 1px 0.016247 -0.074799 -0.000938 -0.000266 0.002556 -0.012560 0Fe 1py 0.076517 0.016789 0.000227 -0.000034 0.011921 0.002317 0Fe 2pz 0.003602 0.007672 -0.127936 -0.000307 0.007859 0.002806 0Fe 2px -0.065390 0.301058 0.004178 0.001055 -0.009902 0.048457 0Fe 2py -0.307927 -0.067552 -0.001102 0.000128 -0.045840 -0.008928 0Fe 3pz -0.005680 -0.014213 0.382603 0.000796 -0.015962 -0.005141 0Fe 3px 0.113299 -0.521474 -0.010658 -0.001829 0.014427 -0.069164 0Fe 3py 0.532202 0.116725 0.003689 -0.000149 0.063980 0.012591 0Fe 1dz2 0.001178 0.002554 0.007424 -0.000090 0.001093 -0.001613 0Fe 1dxz -0.014390 0.065963 -0.000344 -0.000150 0.009419 -0.052500 0Fe 1dyz -0.065815 -0.013928 0.000641 -0.000244 0.052290 0.010267 0Fe 1dx2y2 -0.003219 -0.002273 -0.000146 0.000130 -0.020698 -0.002606 0Fe 1dxy 0.000473 0.004796 0.000000 0.000203 -0.004628 0.018940 0Fe 2dz2 -0.001179 -0.002791 -0.092197 -0.000134 0.001917 0.002237 0Fe 2dxz 0.016619 -0.083373 0.003367 0.000173 -0.008366 0.047241 0Fe 2dyz 0.082349 0.019130 -0.002468 0.000209 -0.046563 -0.009210 0Fe 2dx2y2 -0.066629 -0.012179 0.000134 -0.000158 0.023332 0.003169 0Fe 2dxy -0.015234 0.063819 0.000302 -0.000024 0.004871 -0.021466 0Fe 3dz2 0.002445 0.011710 -0.066676 -0.000010 -0.005871 -0.004636 0Fe 3dxz -0.051257 0.264745 0.002602 -0.000175 0.011247 -0.065311 0Fe 3dyz -0.259494 -0.062101 -0.000181 -0.000286 0.064708 0.012764 0Fe 3dx2y2 0.281258 0.053767 0.000490 0.000204 -0.035932 -0.005123 0Fe 3dxy 0.063266 -0.273738 -0.001018 -0.000772 -0.006935 0.031698 0Fe 4pz 0.013764 0.016916 1.113756 0.001807 0.025955 0.015008 0Fe 4px -0.221003 1.014668 -0.017346 0.004563 -0.039177 0.197309 0Fe 4py -1.014054 -0.222071 0.011150 0.000590 -0.180417 -0.034492 0Fe 4dz2 -0.016435 -0.039147 -0.353176 -0.000926 -0.003711 -0.007363 0Fe 4dxz 0.220764 -0.978760 0.005109 -0.001284 0.040011 -0.189281 0Fe 4dyz 0.981008 0.201035 -0.011459 0.000010 0.179403 0.032092 0Fe 4dx2y2 0.405339 0.106237 -0.000436 -0.000304 0.151494 0.032442 0Fe 4dxy 0.071755 -0.442547 -0.004137 0.000040 0.027886 -0.168249 0Fe 1f0 0.001148 0.003310 -0.007538 -0.000045 0.000884 0.000009 0Fe 1f+1 -0.012558 0.056036 0.000555 -0.000049 0.001285 -0.005110 0Fe 1f-1 -0.057103 -0.011910 -0.000174 -0.000060 0.006145 0.000700 0Fe 1f+2 -0.009368 -0.003861 0.000566 -0.001018 0.011968 0.002333 0Fe 1f-2 -0.000603 0.012186 -0.000744 -0.000569 0.002080 -0.012371 0Fe 1f+3 -0.000289 0.000228 0.000122 0.036992 0.000542 -0.000275 0Fe 1f-3 -0.000007 0.000168 0.028446 -0.000157 -0.001215 -0.000662 1N 1s -0.000278 0.000107 -0.035605 -0.000019 -0.000651 -0.000260 1N 2s -0.000861 0.000248 -0.104728 -0.000046 -0.002232 -0.000872 1N 3s 0.003241 0.003832 0.076050 -0.000709 0.021195 0.006704 1N 4s 0.005007 -0.022647 1.835516 0.003758 -0.043076 -0.010548 1N 5s 0.020365 -0.022381 3.241716 0.004931 0.019275 0.009629 1N 1pz -0.000740 -0.006955 0.129610 0.000068 -0.000931 -0.012691 1N 1px 0.055994 -0.257953 -0.003480 -0.001995 0.105630 -0.563491 1N 1py 0.270752 0.059335 0.004454 -0.002211 0.569006 0.107261 1N 2pz -0.010833 0.024986 -2.808734 -0.004114 0.021945 0.025708 1N 2px -0.036968 0.170276 0.063199 0.004021 -0.201090 1.071276 1N 2py -0.189518 -0.042375 -0.038638 0.004205 -1.081617 -0.203909 1N 3pz -0.006677 -0.040626 1.905799 0.003458 -0.006820 -0.006251 1N 3px 0.321349 -1.486585 -0.049325 -0.003542 0.098913 -0.521848 1N 3py 1.487689 0.321325 0.020197 -0.001217 0.508589 0.097760 1N 1dz2 -0.000354 -0.001240 -0.003022 0.000005 0.000260 0.000566 1N 1dxz 0.005977 -0.028973 -0.000015 0.000009 -0.002867 0.014800 1N 1dyz 0.028242 0.006323 -0.000245 0.000073 -0.015354 -0.002780 1N 1dx2y2 -0.013227 -0.002018 0.000116 0.000006 -0.003246 -0.000808 1N 1dxy -0.003147 0.012138 0.000100 -0.000001 -0.000314 0.003784 1N 2dz2 0.013341 0.013507 1.654376 0.002683 -0.019854 -0.020714 1N 2dxz -0.133407 0.604707 -0.061441 -0.002193 0.086296 -0.461779 1N 2dyz -0.609928 -0.128178 0.037113 -0.001951 0.466153 0.087953 1N 2dx2y2 -0.103083 -0.035930 0.000842 0.000095 -0.027415 0.005504 1N 2dxy -0.011562 0.123479 -0.000099 0.000087 -0.013369 0.013914 1N 1f0 -0.000315 0.000940 -0.100068 -0.000155 0.000525 -0.000831 1N 1f+1 -0.000402 0.003630 0.005467 -0.000062 0.002556 -0.013668 1N 1f-1 -0.002764 -0.000892 -0.002824 -0.000066 0.013912 0.002584 1N 1f+2 0.010329 0.002070 -0.000065 0.000015 0.000163 0.000534 1N 1f-2 0.002242 -0.010234 0.000056 -0.000012 -0.000339 -0.000981 1N 1f+3 0.000337 -0.000345 -0.000165 -0.000319 0.000071 -0.000364 1N 1f-3 -0.000350 -0.000364 0.000064 0.000004 -0.000427 -0.000104 2O 1s 0.000066 -0.000093 0.017782 0.000031 -0.000138 0.000012 2O 2s 0.000143 -0.000158 0.037614 0.000068 -0.000288 0.000049 2O 3s 0.000868 -0.002545 0.252666 0.000375 -0.002232 -0.000532 2O 4s -0.008122 0.018369 -2.455726 -0.004099 0.022250 0.001941 2O 5s -0.009607 0.016165 -0.715693 -0.000327 -0.003197 0.002419 2O 1pz -0.000251 0.005903 -0.217715 -0.000257 -0.002072 -0.007398 2O 1px -0.033968 0.158400 0.006181 -0.001140 0.055544 -0.298273 2O 1py -0.155816 -0.033217 -0.000555 -0.001243 0.301998 0.056726 2O 2pz -0.006862 0.012055 -1.767998 -0.002938 0.016545 0.004837 2O 2px 0.014966 -0.069535 0.038855 0.000507 -0.027330 0.145623 2O 2py 0.067244 0.014621 -0.022095 0.000570 -0.147870 -0.027755 2O 3pz -0.000248 0.028581 -0.804456 -0.000913 -0.001933 -0.006033 2O 3px -0.169293 0.783664 0.021339 -0.000405 0.045456 -0.245804 2O 3py -0.782872 -0.168304 -0.006419 -0.001322 0.254408 0.047291 2O 1dz2 0.000162 0.000281 0.013270 0.000023 -0.000021 0.000154 2O 1dxz -0.001922 0.008828 -0.000491 0.000031 -0.000712 0.003740 2O 1dyz -0.008824 -0.001905 0.000284 0.000010 -0.003657 -0.000689 2O 1dx2y2 -0.000002 -0.000216 -0.000002 -0.000000 -0.000247 -0.000145 2O 1dxy 0.000147 0.000328 0.000000 -0.000001 0.000008 0.000394 2O 2dz2 0.004457 0.044195 -1.147980 -0.001629 -0.002356 -0.024680 2O 2dxz -0.175451 0.817248 0.047981 -0.002047 0.106411 -0.570371 2O 2dyz -0.814444 -0.175227 -0.019228 -0.002601 0.580157 0.108543 2O 2dx2y2 0.062912 -0.006045 -0.000718 0.000081 -0.006233 0.012036 2O 2dxy 0.026544 -0.035259 0.000280 -0.000016 -0.011168 -0.012432 2O 1f0 -0.000151 0.001098 -0.067408 -0.000110 0.000060 -0.001290 2O 1f+1 -0.002005 0.008638 0.003765 -0.000062 0.004071 -0.021942 2O 1f-1 -0.008521 -0.001620 -0.001801 -0.000096 0.022264 0.004194 2O 1f+2 -0.003850 -0.001131 -0.000029 0.000006 -0.001334 0.000564 2O 1f-2 -0.000584 0.004287 0.000091 0.000005 -0.000860 0.000254 2O 1f+3 -0.000122 0.000036 -0.000007 -0.000018 -0.000039 0.000022 2O 1f-3 0.000042 0.000131 0.000004 0.000000 0.000009 0.000013 3Cl 1s -0.001423 -0.000309 -0.001992 -0.000006 0.000954 0.000193 3Cl 2s 0.000106 0.000022 -0.001131 -0.000004 0.001308 0.000249 3Cl 3s 0.011746 0.002552 0.015303 0.000046 -0.006983 -0.001419 3Cl 4s -0.139980 -0.030332 -0.109255 -0.000306 0.029803 0.006233 3Cl 5s 0.377198 0.082167 0.235244 0.000430 -0.000271 -0.001134 3Cl 1pz -0.030791 -0.006160 0.029638 0.000629 -0.000690 0.000486 3Cl 1px -0.003762 0.020652 -0.000484 0.030329 -0.004694 0.024745 3Cl 1py 0.027698 0.006234 -0.007395 -0.000198 0.034781 0.006236 3Cl 2pz -0.038818 -0.007874 0.030251 0.000746 -0.001465 0.000439 3Cl 2px -0.003510 0.020121 -0.000506 0.036181 -0.005231 0.027659 3Cl 2py 0.018640 0.004330 -0.012149 -0.000253 0.041049 0.007371 3Cl 3pz 0.195431 0.039619 -0.156572 -0.003842 0.007083 -0.002350 3Cl 3px 0.017958 -0.102658 0.002619 -0.186753 0.027078 -0.143137 3Cl 3py -0.098262 -0.022750 0.059748 0.001280 -0.211789 -0.037982 3Cl 4pz -0.167650 -0.034959 0.098469 0.003652 -0.009590 0.001362 3Cl 4px -0.004517 0.035839 -0.001878 0.179861 -0.021430 0.113758 3Cl 4py -0.017220 -0.002347 -0.060031 -0.001207 0.189121 0.033655 3Cl 5pz -0.395110 -0.078730 0.018149 -0.001359 -0.056847 -0.010400 3Cl 5px -0.050909 0.278111 0.001770 -0.067950 -0.010803 0.062835 3Cl 5py -0.116126 -0.026124 -0.169672 -0.000115 -0.029989 -0.003937 3Cl 1dz2 -0.243130 -0.055488 0.119413 -0.000260 -0.017833 -0.003824 3Cl 1dxz 0.023030 -0.071145 -0.002932 -0.005124 -0.000604 0.003801 3Cl 1dyz -0.214662 -0.038580 0.081615 -0.000402 -0.013761 -0.001254 3Cl 1dx2y2 -0.018306 -0.001714 0.087106 0.000551 -0.014692 -0.003899 3Cl 1dxy -0.069070 0.346818 0.000242 -0.020510 -0.017239 0.092096 3Cl 2dz2 0.234542 0.053751 -0.139174 0.000241 0.029861 0.006395 3Cl 2dxz -0.025349 0.075801 0.002925 0.007135 0.000030 -0.001986 3Cl 2dyz 0.315762 0.059593 -0.059168 0.000614 0.022722 0.002713 3Cl 2dx2y2 -0.066032 -0.016826 -0.125618 -0.000676 0.022526 0.005421 3Cl 2dxy 0.072871 -0.373155 -0.000966 0.026381 0.019441 -0.104808 3Cl 1f0 0.169898 0.037205 -0.142035 -0.004054 -0.148155 -0.022618 3Cl 1f+1 -0.000612 0.006174 0.017433 -0.095013 -0.007051 0.113748 3Cl 1f-1 0.031401 0.006776 -0.223818 0.009058 -0.212605 -0.028542 3Cl 1f+2 0.259762 0.061248 0.248323 -0.009156 0.117697 0.030070 3Cl 1f-2 0.008231 -0.041857 0.012593 0.262037 -0.042579 0.296081 3Cl 1f+3 0.050783 -0.207526 0.001819 0.495775 0.072163 -0.364459 3Cl 1f-3 -0.058421 -0.011007 -0.207418 0.002339 -0.038555 0.004272 4Cl 1s 0.001018 -0.001179 -0.001946 -0.000013 -0.000335 0.000560 4Cl 2s -0.000021 0.000035 -0.001106 0.000028 -0.000621 0.000902 4Cl 3s -0.008367 0.009638 0.014960 0.000104 0.002374 -0.004055 4Cl 4s 0.097466 -0.109234 -0.107652 -0.000939 -0.005664 0.014558 4Cl 5s -0.260398 0.287708 0.232199 0.002425 -0.026988 0.017064 4Cl 1pz 0.021053 -0.023110 0.028462 -0.000792 0.001925 0.000253 4Cl 1px 0.023630 -0.011118 0.006902 -0.015622 0.031274 -0.016878 4Cl 1py -0.003752 -0.023936 0.004609 0.025980 -0.003433 -0.027747 4Cl 2pz 0.026425 -0.029031 0.028751 -0.001006 0.002837 -0.000093 4Cl 2px 0.018004 -0.005198 0.011260 -0.018414 0.036314 -0.020124 4Cl 2py -0.006523 -0.020575 0.007160 0.031050 -0.003115 -0.031701 4Cl 3pz -0.132973 0.146084 -0.148950 0.005120 -0.014190 0.000198 4Cl 3px -0.093600 0.029077 -0.055482 0.095443 -0.187345 0.104068 4Cl 3py 0.032103 0.106203 -0.035398 -0.160129 0.016400 0.164083 4Cl 4pz 0.112185 -0.123499 0.091204 -0.005099 0.015244 -0.001381 4Cl 4px 0.000553 0.022930 0.056762 -0.091578 0.163022 -0.097193 4Cl 4py -0.028747 -0.023717 0.034967 0.154165 -0.005460 -0.138453 4Cl 5pz 0.278945 -0.304081 0.016581 0.001096 0.041108 -0.054203 4Cl 5px 0.031059 0.173529 0.142803 0.035549 -0.016111 0.050632 4Cl 5py -0.212624 -0.121057 0.081938 -0.057002 -0.058764 -0.020229 4Cl 1dz2 0.165519 -0.190012 0.114000 0.000277 0.008685 -0.017972 4Cl 1dxz -0.164348 0.127723 -0.072703 0.002591 -0.006808 0.017735 4Cl 1dyz -0.029564 0.122092 -0.040773 -0.003822 -0.011839 0.003719 4Cl 1dx2y2 -0.227090 -0.197627 -0.041952 -0.017017 -0.057262 -0.046435 4Cl 1dxy 0.111782 0.123743 -0.074920 0.008622 0.031729 0.035747 4Cl 2dz2 -0.159967 0.184875 -0.133516 -0.000468 -0.014278 0.026774 4Cl 2dxz 0.227321 -0.192428 0.052126 -0.003689 0.015474 -0.024385 4Cl 2dyz 0.059854 -0.162242 0.028733 0.005304 0.014193 -0.009608 4Cl 2dx2y2 0.213288 0.246720 0.061659 0.022279 0.065666 0.052112 4Cl 2dxy -0.171245 -0.078727 0.107794 -0.011462 -0.035777 -0.043741 4Cl 1f0 -0.118179 0.131413 -0.153530 0.004440 0.114168 -0.115966 4Cl 1f+1 0.018825 -0.024567 0.192059 0.048142 -0.081839 0.166503 4Cl 1f-1 0.017288 -0.015213 0.095663 -0.065988 -0.116502 0.007790 4Cl 1f+2 0.112829 -0.068407 -0.148020 0.218917 -0.151520 -0.260507 4Cl 1f-2 0.134226 -0.180726 -0.213026 -0.139926 0.205561 0.026048 4Cl 1f+3 0.164758 0.137118 -0.001698 0.498241 0.289736 0.256130 4Cl 1f-3 0.038859 -0.039079 -0.203846 -0.007224 0.026105 -0.020699 5Cl 1s 0.000427 0.001504 -0.001925 -0.000009 -0.000119 -0.000626 5Cl 2s -0.000011 -0.000034 -0.001085 -0.000050 -0.000266 -0.001050 5Cl 3s -0.003542 -0.012310 0.014799 0.000063 0.000820 0.004512 5Cl 4s 0.043202 0.140390 -0.106273 -0.000072 -0.000649 -0.014863 5Cl 5s -0.117345 -0.371051 0.228763 -0.000483 -0.017309 -0.026511 5Cl 1pz 0.009297 0.027966 0.027986 0.000089 0.001287 -0.000395 5Cl 1px -0.017509 -0.020623 -0.008223 -0.015336 -0.023561 -0.026714 5Cl 1py -0.013075 0.020124 0.004939 -0.026119 -0.013346 0.024755 5Cl 2pz 0.011922 0.035732 0.027935 0.000170 0.001937 0.000177 5Cl 2px -0.015002 -0.013140 -0.012558 -0.018043 -0.027262 -0.031503 5Cl 2py -0.014179 0.015756 0.007455 -0.031284 -0.014515 0.028591 5Cl 3pz -0.059971 -0.179619 -0.144997 -0.000743 -0.009717 -0.000372 5Cl 3px 0.076945 0.070012 0.062151 0.093599 0.140560 0.162764 5Cl 3py 0.071838 -0.082113 -0.036914 0.161226 0.075355 -0.147886 5Cl 4pz 0.052730 0.154931 0.086458 0.000673 0.011201 0.002495 5Cl 4px -0.013038 0.016374 -0.060320 -0.089757 -0.120808 -0.147790 5Cl 4py -0.035271 0.007655 0.035304 -0.155422 -0.055878 0.128086 5Cl 5pz 0.125072 0.398768 0.018083 0.000648 0.016505 0.066880 5Cl 5px -0.106423 0.130385 -0.141912 0.033770 -0.003371 0.050445 5Cl 5py -0.242662 0.024332 0.084991 0.058426 -0.061282 -0.004135 5Cl 1dz2 0.080382 0.254629 0.125474 0.000662 -0.000609 0.021056 5Cl 1dxz 0.078047 0.168382 0.064679 0.003996 -0.004023 0.018297 5Cl 1dyz 0.015454 -0.121515 -0.040663 0.004721 -0.012781 -0.005598 5Cl 1dx2y2 -0.291740 0.083021 -0.041517 0.016670 -0.068611 0.021499 5Cl 1dxy -0.150715 0.073528 0.079150 0.009308 -0.040817 0.020600 5Cl 2dz2 -0.079824 -0.253579 -0.143446 -0.000647 -0.002061 -0.031850 5Cl 2dxz -0.108986 -0.255805 -0.043071 -0.005060 -0.000943 -0.027011 5Cl 2dyz -0.002996 0.173454 0.027617 -0.006282 0.012640 0.011924 5Cl 2dx2y2 0.301085 -0.129639 0.059692 -0.021778 0.079110 -0.023604 5Cl 2dxy 0.185824 -0.009633 -0.111318 -0.012256 0.047253 -0.026427 5Cl 1f0 -0.054368 -0.167155 -0.173992 -0.000747 0.063569 0.171776 5Cl 1f+1 0.003289 -0.003707 -0.187428 0.029986 -0.007541 0.179071 5Cl 1f-1 0.007444 0.003275 0.111143 0.052714 -0.123713 -0.053733 5Cl 1f+2 0.082011 0.106607 -0.131923 -0.246232 -0.226039 0.169656 5Cl 1f-2 -0.052330 -0.226222 0.215064 -0.138977 -0.195980 -0.051760 5Cl 1f+3 -0.203720 0.063774 -0.006185 0.490425 -0.373467 0.144773 5Cl 1f-3 0.018368 0.041517 -0.194137 -0.004471 0.009130 0.024967 132 133 134 135 136 137 2.02256 2.03235 2.03246 2.03254 2.03331 2.03545 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000004 -0.001333 -0.003503 -0.019670 -0.003111 0.000749 0Fe 2s 0.000009 -0.001508 -0.003863 -0.021581 -0.003405 0.000824 0Fe 3s 0.000068 -0.020984 -0.054959 -0.308469 -0.048770 0.011744 0Fe 4s 0.000007 0.034838 0.091212 0.512207 0.080884 -0.020733 0Fe 5s -0.005757 -0.026958 -0.119713 -0.759163 -0.120051 0.083478 0Fe 6s -0.000011 0.026685 0.063263 0.343889 0.053844 -0.010254 0Fe 1pz -0.000014 0.002517 0.006407 0.036309 0.005828 -0.001243 0Fe 1px 0.000152 0.002230 -0.002688 -0.001231 0.004167 -0.000286 0Fe 1py 0.000019 0.003914 0.002645 0.001643 -0.000211 -0.001716 0Fe 2pz 0.000047 -0.010448 -0.026894 -0.152904 -0.024545 0.005466 0Fe 2px -0.000550 -0.009131 0.011088 0.005071 -0.016781 0.001072 0Fe 2py -0.000072 -0.016017 -0.010826 -0.006597 0.000884 0.006918 0Fe 3pz 0.000044 0.019494 0.052625 0.303102 0.048718 -0.012799 0Fe 3px 0.000441 0.017339 -0.021521 -0.009582 0.030007 -0.002787 0Fe 3py 0.000063 0.030259 0.020437 0.011385 -0.001777 -0.011958 0Fe 1dz2 0.000040 -0.003164 -0.007158 -0.039774 -0.006204 0.000954 0Fe 1dxz 0.001941 -0.002927 0.004638 0.000605 0.000715 -0.002337 0Fe 1dyz 0.000295 -0.004668 -0.002825 0.002612 0.000930 -0.000458 0Fe 1dx2y2 -0.000014 -0.002538 -0.001859 -0.001198 0.000000 0.000638 0Fe 1dxy -0.000572 -0.001690 0.002196 0.000251 -0.002780 0.001956 0Fe 2dz2 -0.000120 -0.000508 -0.003071 -0.018648 -0.003002 0.002385 0Fe 2dxz -0.001460 0.003009 -0.003786 0.001954 0.000124 0.016484 0Fe 2dyz -0.000150 0.006607 0.003471 -0.005972 -0.002614 -0.003081 0Fe 2dx2y2 0.000078 0.005070 0.003405 -0.000086 -0.000759 -0.001231 0Fe 2dxy 0.001181 0.002578 -0.004054 0.000386 0.001371 0.002464 0Fe 3dz2 -0.000090 0.011009 0.024544 0.122779 0.018721 -0.003689 0Fe 3dxz 0.001417 -0.012003 0.014018 -0.008276 -0.007495 -0.069376 0Fe 3dyz -0.000121 -0.029447 -0.016608 0.019502 0.010988 0.016823 0Fe 3dx2y2 -0.000506 -0.002536 -0.001703 0.004009 0.002384 0.004328 0Fe 3dxy -0.003351 0.000949 0.001685 -0.002561 0.006960 -0.024026 0Fe 4pz 0.003476 -0.078782 -0.159064 -0.824686 -0.130681 -0.005390 0Fe 4px -0.005159 -0.059544 0.079144 0.026157 -0.085590 0.030972 0Fe 4py 0.000192 -0.110622 -0.074606 -0.029604 0.008098 0.026072 0Fe 4dz2 -0.000453 0.013327 0.031069 0.169957 0.027450 0.010342 0Fe 4dxz 0.014544 -0.000242 0.009006 -0.002890 0.020149 0.223698 0Fe 4dyz 0.004700 0.049752 0.024948 -0.012598 -0.022346 -0.071045 0Fe 4dx2y2 0.002466 0.135504 0.084786 -0.031061 -0.032469 -0.060474 0Fe 4dxy 0.008040 0.053193 -0.078281 0.011104 0.038116 0.178497 0Fe 1f0 0.000057 -0.001922 -0.004795 -0.026912 -0.004351 0.001147 0Fe 1f+1 0.000419 -0.000474 0.000899 0.001772 -0.001478 0.003543 0Fe 1f-1 0.000080 -0.000522 -0.000635 -0.001520 -0.000321 -0.000395 0Fe 1f+2 0.000104 0.001592 0.001249 0.001759 0.000471 0.000603 0Fe 1f-2 0.000491 0.001152 -0.001797 -0.000891 0.001051 -0.005087 0Fe 1f+3 -0.004462 -0.000306 0.000326 0.000204 -0.000616 0.000027 0Fe 1f-3 0.000042 0.001598 0.004425 0.025808 0.004137 -0.001328 1N 1s -0.000090 0.002274 0.004932 0.025987 0.004079 -0.000236 1N 2s -0.000280 0.007409 0.016236 0.085886 0.013488 -0.000953 1N 3s 0.001166 -0.050047 -0.119265 -0.650245 -0.102667 0.016914 1N 4s 0.000639 0.060237 0.170194 0.976854 0.155633 -0.049084 1N 5s 0.007261 -0.125402 -0.241837 -1.214308 -0.187930 -0.022980 1N 1pz 0.000912 -0.009665 -0.017810 -0.108799 -0.016655 -0.001298 1N 1px 0.027646 -0.056198 0.087337 -0.017223 0.018166 -0.087577 1N 1py 0.002456 -0.097107 -0.060196 0.063294 0.024651 -0.000907 1N 2pz -0.005352 0.035358 0.034469 0.136867 0.018986 0.039294 1N 2px -0.052840 0.108610 -0.167545 0.032317 -0.025943 0.149278 1N 2py -0.005079 0.186078 0.115766 -0.116404 -0.045599 0.003225 1N 3pz 0.005353 -0.044646 -0.062904 -0.265480 -0.039891 -0.035309 1N 3px 0.029409 -0.025342 0.050495 -0.009513 0.054791 0.058631 1N 3py 0.004493 -0.015071 -0.010799 0.043832 0.002327 -0.053921 1N 1dz2 -0.000007 -0.000178 -0.000457 -0.001982 -0.000293 -0.000070 1N 1dxz -0.000617 0.001155 -0.001763 0.000295 0.000259 -0.000606 1N 1dyz -0.000070 0.001663 0.001111 -0.000637 -0.000220 0.000206 1N 1dx2y2 -0.000071 -0.002782 -0.001691 0.000891 0.000722 0.001250 1N 1dxy -0.000198 -0.001074 0.001507 -0.000363 -0.000228 -0.004591 1N 2dz2 0.003103 -0.010351 0.006894 0.067114 0.011610 -0.030042 1N 2dxz 0.021159 -0.047728 0.068736 -0.015898 -0.003596 -0.083755 1N 2dyz 0.002207 -0.086070 -0.052548 0.049937 0.021884 0.009022 1N 2dx2y2 -0.000934 -0.015423 -0.011772 0.004571 0.004281 0.009772 1N 2dxy -0.000819 -0.005325 0.011543 -0.003052 -0.004485 -0.027607 1N 1f0 -0.000098 0.000655 0.000162 -0.002901 -0.000524 0.001293 1N 1f+1 0.000589 -0.001239 0.001892 -0.000252 0.000337 -0.002549 1N 1f-1 0.000052 -0.002249 -0.001403 0.001400 0.000617 0.000223 1N 1f+2 0.000001 0.000733 0.000351 -0.000134 -0.000199 -0.000408 1N 1f-2 0.000026 0.000270 -0.000143 -0.000123 0.000452 0.001174 1N 1f+3 -0.000357 -0.000044 0.000128 0.000057 -0.000024 -0.000058 1N 1f-3 -0.000002 0.000263 0.000523 0.002730 0.000430 -0.000067 2O 1s 0.000031 -0.000126 -0.000006 0.000576 0.000095 -0.000324 2O 2s 0.000070 -0.000278 -0.000029 0.001200 0.000188 -0.000735 2O 3s 0.000250 -0.000961 0.001704 0.015751 0.002843 -0.003321 2O 4s -0.003316 0.009880 -0.017465 -0.171422 -0.029088 0.041275 2O 5s -0.000136 0.017759 0.039856 0.220419 0.033184 -0.009112 2O 1pz -0.000044 0.004365 0.009422 0.036499 0.005611 -0.001248 2O 1px 0.014092 -0.036644 0.054472 -0.013854 0.004616 -0.102487 2O 1py 0.000877 -0.071892 -0.043644 0.044937 0.020724 0.014545 2O 2pz 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0.001354 -0.001096 -0.000396 0.004267 2O 1f0 -0.000034 0.000379 0.000097 -0.002922 -0.000520 0.000867 2O 1f+1 0.001037 -0.002254 0.003299 -0.000517 0.000324 -0.003276 2O 1f-1 0.000088 -0.003842 -0.002369 0.002185 0.000918 0.000136 2O 1f+2 -0.000057 -0.000527 -0.000493 0.000185 0.000150 0.000430 2O 1f-2 -0.000023 -0.000163 0.000515 -0.000173 -0.000146 -0.001162 2O 1f+3 -0.000016 -0.000020 -0.000006 0.000006 0.000001 0.000001 2O 1f-3 -0.000000 0.000007 0.000035 0.000101 0.000011 -0.000040 3Cl 1s 0.000021 -0.002200 -0.002026 -0.004109 -0.000427 0.000232 3Cl 2s 0.000026 -0.001797 -0.001604 -0.002919 -0.000280 0.000151 3Cl 3s -0.000158 0.016480 0.015226 0.031152 0.003255 -0.001782 3Cl 4s 0.000804 -0.094419 -0.088960 -0.193185 -0.020943 0.012655 3Cl 5s -0.001241 0.190550 0.176424 0.369420 0.038507 -0.029819 3Cl 1pz -0.000021 -0.006524 -0.006530 -0.013086 -0.001042 0.000701 3Cl 1px 0.017815 0.008297 -0.013949 0.003651 -0.008118 -0.008412 3Cl 1py -0.000042 0.032937 0.027193 0.038445 0.002775 -0.001173 3Cl 2pz -0.000033 -0.007186 -0.007372 -0.015394 -0.001345 0.000723 3Cl 2px 0.021403 0.010063 -0.017039 0.004504 -0.009737 -0.008593 3Cl 2py -0.000086 0.038784 0.031787 0.043126 0.002973 -0.000761 3Cl 3pz 0.000146 0.037313 0.038196 0.079343 0.006858 -0.003729 3Cl 3px -0.110653 -0.052184 0.088163 -0.023166 0.050001 0.045078 3Cl 3py 0.000384 -0.201629 -0.165512 -0.226389 -0.015781 0.004353 3Cl 4pz -0.000030 -0.026106 -0.028817 -0.064155 -0.006603 0.000446 3Cl 4px 0.106983 0.052577 -0.088958 0.023020 -0.045506 -0.024918 3Cl 4py -0.000544 0.194985 0.161472 0.226940 0.017101 -0.000424 3Cl 5pz -0.001542 -0.063526 -0.047257 -0.062219 0.003050 0.034297 3Cl 5px -0.042122 -0.033365 0.055646 -0.012750 0.002853 -0.107560 3Cl 5py 0.001292 -0.141983 -0.142467 -0.353344 -0.044769 0.007009 3Cl 1dz2 -0.000902 -0.027629 -0.006470 0.080563 0.021018 0.018869 3Cl 1dxz 0.001656 -0.006093 0.012988 -0.002316 -0.000975 0.000377 3Cl 1dyz -0.000501 -0.042491 -0.039037 -0.088673 -0.007299 0.013608 3Cl 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-0.185619 -0.030881 -0.001856 4Cl 1f-1 -0.190489 -0.384718 0.087638 -0.325857 -0.005292 0.010602 4Cl 1f+2 -0.417609 -0.119386 0.011632 -0.133757 0.036010 -0.147078 4Cl 1f-2 0.257112 -0.388534 0.159738 -0.302562 0.091860 0.037988 4Cl 1f+3 0.203893 -0.016183 0.139417 -0.049961 -0.043190 0.008917 4Cl 1f-3 0.018907 0.423009 -0.145336 0.067015 -0.037774 0.276351 5Cl 1s 0.000046 -0.000284 0.001192 -0.004510 -0.001333 0.000295 5Cl 2s 0.000048 -0.000180 0.001175 -0.003298 -0.001003 0.000187 5Cl 3s -0.000346 0.002150 -0.008826 0.034116 0.010074 -0.002198 5Cl 4s 0.001820 -0.013203 0.046035 -0.207817 -0.062157 0.011205 5Cl 5s -0.002535 0.024378 -0.096380 0.393306 0.128149 -0.016887 5Cl 1pz -0.001475 -0.000568 -0.000067 -0.020511 0.003629 -0.015135 5Cl 1px -0.008498 0.007762 -0.019488 0.035259 0.007701 -0.004414 5Cl 1py -0.017880 0.006189 0.012597 -0.022876 -0.013536 0.004135 5Cl 2pz -0.001947 -0.000693 -0.000473 -0.023878 0.004373 -0.017023 5Cl 2px -0.010030 0.009513 -0.023505 0.039609 0.008289 -0.005992 5Cl 2py -0.021487 0.008214 0.015731 -0.025894 -0.015660 0.005549 5Cl 3pz 0.009908 0.003542 0.002239 0.123173 -0.022764 0.088416 5Cl 3px 0.051912 -0.049465 0.121350 -0.207929 -0.043671 0.030964 5Cl 3py 0.110772 -0.042134 -0.080833 0.135900 0.081581 -0.028705 5Cl 4pz -0.010347 -0.003193 -0.005917 -0.099677 0.025721 -0.070318 5Cl 4px -0.048759 0.053761 -0.114698 0.207393 0.040197 -0.037876 5Cl 4py -0.105094 0.048198 0.081104 -0.136739 -0.078071 0.035999 5Cl 5pz 0.002064 0.003954 0.034465 -0.082909 -0.055801 -0.069913 5Cl 5px 0.015187 -0.066746 0.037686 -0.299325 -0.067781 0.045904 5Cl 5py 0.030351 -0.054397 -0.048587 0.193054 0.067124 -0.061592 5Cl 1dz2 0.001830 0.011352 0.030883 0.051113 -0.004545 -0.085868 5Cl 1dxz 0.004111 -0.013773 0.010068 -0.089851 -0.025618 -0.018119 5Cl 1dyz 0.002942 -0.014254 -0.006476 0.057230 0.015888 0.011007 5Cl 1dx2y2 -0.008393 -0.030834 -0.013010 -0.058589 -0.009899 -0.012702 5Cl 1dxy -0.003149 -0.006610 -0.009708 0.115664 0.030466 -0.014966 5Cl 2dz2 -0.001038 -0.015156 -0.036578 -0.082678 -0.000445 0.098378 5Cl 2dxz -0.001921 0.015806 -0.012435 0.120356 0.036559 0.027983 5Cl 2dyz -0.000412 0.016121 0.009042 -0.075520 -0.023029 -0.015174 5Cl 2dx2y2 0.007298 0.039324 0.015871 0.085940 0.015186 0.015519 5Cl 2dxy 0.003245 0.006276 0.008952 -0.168526 -0.044097 0.020926 5Cl 1f0 -0.023400 0.060074 -0.213091 -0.110220 -0.184609 -0.611521 5Cl 1f+1 0.126232 -0.006381 0.212638 0.186442 0.039627 0.205274 5Cl 1f-1 0.230100 -0.037501 -0.394299 -0.215344 -0.016851 0.199452 5Cl 1f+2 0.391521 -0.013142 -0.162165 -0.106999 -0.095575 -0.081077 5Cl 1f-2 0.235107 -0.007700 0.481019 0.206528 0.127404 0.009514 5Cl 1f+3 0.212348 -0.129704 0.063929 0.020863 -0.032986 -0.078340 5Cl 1f-3 -0.007730 0.027718 0.474255 -0.018461 -0.015598 -0.322172 138 139 140 141 142 143 2.03639 2.03701 2.03747 2.05601 2.08414 2.08454 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.001263 0.000040 0.005743 0.033263 0.000073 0.000168 0Fe 2s -0.001388 0.000013 0.006390 0.041305 0.000057 0.000190 0Fe 3s -0.019798 0.000572 0.090216 0.529443 0.001105 0.002656 0Fe 4s 0.034857 -0.000329 -0.150592 -0.961765 -0.001129 -0.003596 0Fe 5s -0.137151 -0.015153 0.220410 3.211615 -0.019868 -0.024292 0Fe 6s 0.016546 -0.000484 -0.100443 -0.527095 -0.002681 -0.005934 0Fe 1pz 0.002033 -0.000096 -0.010257 -0.040880 -0.000500 -0.000521 0Fe 1px -0.000135 0.003881 -0.000412 0.000885 -0.011077 0.003832 0Fe 1py 0.002173 0.000781 0.004539 0.000061 0.004260 0.012229 0Fe 2pz -0.008960 0.000351 0.043327 0.184683 0.001965 0.002041 0Fe 2px 0.000554 -0.015760 0.001624 -0.003992 0.045096 -0.015604 0Fe 2py -0.008776 -0.003153 -0.018314 -0.000011 -0.017315 -0.049746 0Fe 3pz 0.021011 -0.000276 -0.086434 -0.448367 -0.002957 -0.002915 0Fe 3px -0.001562 0.028940 -0.002946 0.009656 -0.082649 0.028665 0Fe 3py 0.014577 0.005580 0.033757 -0.001506 0.031480 0.090769 0Fe 1dz2 -0.001757 0.000258 0.011161 0.028731 -0.000169 0.000035 0Fe 1dxz -0.000472 -0.001191 -0.000562 -0.000999 -0.011197 0.004018 0Fe 1dyz 0.000185 0.000117 0.001856 0.000711 0.003807 0.011556 0Fe 1dx2y2 0.000538 -0.000479 -0.003810 -0.000198 0.002795 0.007837 0Fe 1dxy 0.000783 -0.002790 0.000738 0.000005 -0.008949 0.002869 0Fe 2dz2 -0.002774 -0.000102 0.005724 0.065298 -0.000737 -0.000156 0Fe 2dxz 0.006267 0.002702 0.001871 -0.002620 -0.013176 0.004203 0Fe 2dyz 0.012431 -0.000188 -0.009831 0.002033 0.004799 0.012721 0Fe 2dx2y2 0.001759 0.000065 0.000695 -0.000013 -0.005564 -0.017436 0Fe 2dxy 0.000425 0.004446 -0.000043 -0.000058 0.016728 -0.006004 0Fe 3dz2 0.000974 -0.002256 -0.034840 0.009358 0.000561 -0.002927 0Fe 3dxz -0.026829 -0.018847 -0.006528 0.000907 0.074912 -0.025518 0Fe 3dyz -0.059190 -0.000299 0.033613 -0.003248 -0.026476 -0.075498 0Fe 3dx2y2 -0.014853 0.002146 0.018224 -0.000029 0.005431 0.020786 0Fe 3dxy -0.007193 -0.002118 -0.004155 0.000256 -0.014997 0.006797 0Fe 4pz 0.009946 0.010084 0.238566 -0.009822 0.023630 0.029328 0Fe 4px 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1N 1dx2y2 -0.003867 -0.000161 0.001847 -0.000213 -0.000686 -0.002851 1N 1dxy -0.001669 -0.001709 -0.000535 0.000041 0.002541 -0.000861 1N 2dz2 0.043740 0.003618 -0.021401 -0.862146 -0.004347 0.010841 1N 2dxz -0.031806 -0.040377 -0.007140 0.033153 -0.277665 0.095551 1N 2dyz -0.048538 -0.000898 0.039848 -0.016044 0.094973 0.273499 1N 2dx2y2 -0.022589 -0.000401 0.007537 -0.001402 -0.000401 -0.021405 1N 2dxy -0.009095 -0.012455 -0.003717 0.000566 0.010161 -0.010080 1N 1f0 -0.002351 -0.000324 0.000738 0.042884 -0.001121 -0.000710 1N 1f+1 -0.000678 -0.000920 -0.000331 -0.002389 -0.009020 0.003242 1N 1f-1 -0.001222 0.000074 0.001431 0.001400 0.003113 0.009227 1N 1f+2 0.001342 0.000159 -0.000164 0.000064 0.000972 0.001744 1N 1f-2 0.000512 0.000527 0.000087 0.000087 -0.002235 0.000351 1N 1f+3 0.000009 0.000112 -0.000042 -0.000069 -0.000491 0.000226 1N 1f-3 0.000146 0.000025 -0.000832 -0.005659 -0.000279 -0.000602 2O 1s 0.000532 0.000083 -0.000138 -0.010881 0.000122 0.000128 2O 2s 0.001208 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-0.004289 4Cl 2dz2 -0.080157 -0.018608 0.033855 0.172462 0.083544 -0.088264 4Cl 2dxz 0.029346 0.027522 0.034068 0.194779 -0.001259 0.143888 4Cl 2dyz 0.011921 0.014659 0.019667 0.107726 -0.148303 -0.048727 4Cl 2dx2y2 0.062298 -0.028345 -0.068561 -0.187194 0.092601 0.127093 4Cl 2dxy -0.017983 -0.015206 -0.035452 -0.321638 -0.105901 -0.004598 4Cl 1f0 0.537878 0.063927 0.050765 -0.328099 0.076963 -0.096732 4Cl 1f+1 0.127130 -0.373519 0.424089 0.035463 -0.089254 0.039562 4Cl 1f-1 -0.106552 0.372771 -0.555448 0.009753 0.058703 0.099009 4Cl 1f+2 0.232721 -0.178147 0.179112 -0.022777 0.351432 0.155327 4Cl 1f-2 -0.025666 0.007303 0.102656 -0.061747 -0.031708 -0.284919 4Cl 1f+3 -0.074452 0.126650 -0.140005 -0.000840 -0.107606 -0.102746 4Cl 1f-3 0.197611 0.201344 -0.083223 0.274249 -0.033832 0.017627 5Cl 1s -0.000240 -0.001124 0.001901 0.008475 -0.006473 -0.001207 5Cl 2s -0.000169 -0.000953 0.001433 0.006739 -0.006815 -0.001264 5Cl 3s 0.001809 0.008411 -0.014353 -0.064019 0.047999 0.008935 5Cl 4s 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0.165087 -0.020773 -0.173722 0.334182 5Cl 1f-2 0.068546 0.045039 -0.042025 0.047172 0.148543 0.236935 5Cl 1f+3 0.036476 0.175190 0.107734 0.004589 -0.030049 0.166785 5Cl 1f-3 0.005076 -0.211748 -0.121919 0.280508 0.044563 0.003906 144 145 146 147 148 149 2.11908 2.11932 2.12562 2.16288 2.17607 2.17674 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000035 -0.000091 0.011786 0.019434 0.000145 0.000066 0Fe 2s 0.000067 -0.000075 0.011553 0.008061 0.000299 -0.000010 0Fe 3s 0.000594 -0.001388 0.182858 0.282718 0.002515 0.000893 0Fe 4s -0.001051 0.001981 -0.260177 -0.363832 -0.005661 -0.001042 0Fe 5s -0.009608 0.002163 -1.835027 0.044497 0.033890 0.008505 0Fe 6s -0.000863 0.000056 -0.176447 -0.157438 -0.000772 0.000500 0Fe 1pz -0.000883 0.000548 0.020577 -0.017019 -0.000723 -0.000073 0Fe 1px -0.049699 -0.004881 -0.000213 0.000387 0.000494 -0.003711 0Fe 1py 0.004863 -0.049982 -0.000288 -0.000564 0.005457 0.000521 0Fe 2pz 0.003353 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0.000084 0.000171 0.002327 -0.026409 0Fe 3dz2 0.009947 -0.003276 -0.160526 -0.342877 0.001590 -0.000812 0Fe 3dxz 0.279859 0.022027 0.004348 0.012235 -0.000867 -0.011072 0Fe 3dyz -0.031806 0.270933 -0.002363 -0.004011 0.008854 0.001628 0Fe 3dx2y2 0.017514 -0.255682 -0.001184 -0.000224 -0.051881 -0.004257 0Fe 3dxy -0.246788 -0.028648 0.000706 -0.000535 -0.004742 0.054632 0Fe 4pz 0.000811 0.000476 1.499186 -0.025751 -0.005104 -0.010166 0Fe 4px -0.211744 -0.020981 -0.030190 0.002280 0.008785 -0.110568 0Fe 4py 0.020958 -0.211544 0.018770 0.000484 0.094660 0.008109 0Fe 4dz2 -0.006608 0.000767 0.154401 -0.018332 0.009530 0.020278 0Fe 4dxz -0.195364 -0.018201 -0.004090 -0.001123 -0.046761 0.460444 0Fe 4dyz 0.019666 -0.182255 0.006308 -0.006403 -0.435307 -0.027775 0Fe 4dx2y2 -0.002270 0.070389 0.001449 -0.003071 -0.409715 -0.044216 0Fe 4dxy 0.065000 0.009709 0.000268 -0.001907 -0.027502 0.443856 0Fe 1f0 0.001200 -0.000554 0.028013 0.000527 0.000434 -0.000357 0Fe 1f+1 0.019124 0.002836 -0.001559 0.000023 0.000551 -0.005366 0Fe 1f-1 -0.001017 0.020200 0.000914 0.000212 0.005134 0.000282 0Fe 1f+2 -0.003207 0.027982 -0.000196 -0.000402 0.004422 0.000565 0Fe 1f-2 0.028728 0.002010 0.000360 0.000842 0.000216 -0.004725 0Fe 1f+3 0.000482 0.000817 -0.000129 -0.000170 0.000109 -0.000064 0Fe 1f-3 0.000593 -0.000048 -0.018693 -0.031197 -0.000555 -0.000190 1N 1s -0.000301 0.000229 -0.060818 -0.047040 0.000250 -0.000091 1N 2s -0.000975 0.000750 -0.196004 -0.154061 0.000753 -0.000313 1N 3s 0.006915 -0.006707 1.432742 1.435784 -0.002799 0.005217 1N 4s -0.009837 0.012347 -2.076767 -2.818022 -0.001357 -0.014350 1N 5s 0.009661 -0.000060 2.290174 0.414635 -0.023735 -0.012140 1N 1pz -0.007164 0.003808 -0.106744 -0.166793 0.002946 0.002709 1N 1px -0.320138 -0.031778 0.004476 0.004370 -0.017805 0.205652 1N 1py 0.030548 -0.315401 -0.001303 -0.006576 -0.200034 -0.017846 1N 2pz 0.007194 -0.009415 -0.276937 1.294477 0.007598 0.005048 1N 2px 0.457659 0.045807 0.002994 -0.029582 0.034427 -0.399961 1N 2py 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-0.002319 -0.000066 -0.001299 1N 1f-1 0.000462 -0.011189 -0.000206 0.001148 0.001311 0.000349 1N 1f+2 0.001927 -0.017084 -0.000051 -0.000034 -0.005578 -0.000463 1N 1f-2 -0.017417 -0.001256 0.000035 0.000019 -0.000515 0.005784 1N 1f+3 -0.000547 -0.000478 -0.000150 -0.000096 -0.000151 0.000176 1N 1f-3 -0.000501 0.000544 0.001435 -0.003588 0.000259 0.000200 2O 1s 0.000063 -0.000004 0.011134 -0.006054 -0.000139 -0.000099 2O 2s 0.000184 -0.000043 0.032663 -0.011353 -0.000345 -0.000232 2O 3s -0.000694 0.001232 -0.164530 -0.176080 -0.000310 -0.001045 2O 4s -0.000977 -0.006370 0.112664 1.423191 0.012009 0.013218 2O 5s 0.006534 -0.004790 0.993806 0.646833 -0.005596 0.001375 2O 1pz 0.001929 -0.000421 -0.177624 -0.091978 0.002475 0.002572 2O 1px 0.095552 0.008909 0.004225 0.001936 -0.012043 0.127796 2O 1py -0.009975 0.096366 -0.001118 -0.001130 -0.128997 -0.011875 2O 2pz -0.002156 -0.004463 0.178084 1.173677 0.007037 0.008396 2O 2px -0.062895 -0.005706 -0.004125 -0.026309 0.009518 -0.101635 2O 2py 0.006668 -0.063371 0.001413 0.013914 0.103690 0.009745 2O 3pz 0.005682 -0.002946 -0.110328 0.110933 0.001386 -0.000113 2O 3px 0.227026 0.021813 0.001312 -0.002493 0.004771 -0.062880 2O 3py -0.022515 0.225964 0.000399 0.004057 0.055504 0.004700 2O 1dz2 -0.000014 0.000044 0.000744 -0.008885 -0.000161 -0.000279 2O 1dxz -0.000254 -0.000058 -0.000053 0.000359 0.000446 -0.004787 2O 1dyz 0.000002 -0.000325 0.000023 -0.000142 0.004652 0.000400 2O 1dx2y2 0.000130 -0.001399 -0.000012 0.000001 0.000570 0.000164 2O 1dxy -0.001389 -0.000128 0.000003 0.000005 -0.000044 -0.000751 2O 2dz2 0.006531 -0.003385 -0.502269 0.064212 0.007162 0.005198 2O 2dxz 0.212590 0.019151 0.019138 -0.002882 -0.006936 0.066980 2O 2dyz -0.022347 0.212233 -0.008224 0.002585 -0.068691 -0.005895 2O 2dx2y2 -0.000318 -0.050758 -0.000467 -0.000049 -0.014301 -0.002774 2O 2dxy -0.044228 -0.009057 0.000332 -0.000157 0.000150 0.016293 2O 1f0 -0.000395 -0.000120 0.030935 0.068659 0.000189 0.000737 2O 1f+1 -0.007765 -0.000595 -0.001633 -0.003735 -0.000161 0.003187 2O 1f-1 0.000884 -0.007449 0.000906 0.001884 -0.003027 -0.000375 2O 1f+2 -0.000149 0.004859 0.000050 0.000067 0.003532 0.000197 2O 1f-2 0.004452 0.000694 -0.000050 -0.000045 0.000398 -0.003476 2O 1f+3 0.000046 0.000140 -0.000005 -0.000001 0.000104 -0.000057 2O 1f-3 0.000128 -0.000042 0.000106 -0.000128 -0.000050 -0.000101 3Cl 1s 0.000601 -0.006230 0.001510 0.000197 0.003082 0.000266 3Cl 2s 0.000705 -0.007315 0.001567 -0.000271 0.003524 0.000303 3Cl 3s -0.004427 0.045902 -0.011326 -0.001807 -0.023079 -0.001993 3Cl 4s 0.019532 -0.202834 0.054554 0.025117 0.122334 0.010590 3Cl 5s -0.027789 0.292542 -0.012283 -0.045692 -0.208335 -0.018310 3Cl 1pz 0.001859 -0.004566 0.064861 0.013908 0.076246 0.013228 3Cl 1px 0.049624 0.004969 -0.001529 -0.001308 -0.023305 0.238300 3Cl 1py -0.002328 0.027457 0.034963 0.026599 -0.027852 -0.003396 3Cl 2pz 0.001680 -0.000503 0.075943 0.014663 0.090215 0.015736 3Cl 2px 0.055989 0.005536 -0.001775 -0.001513 -0.027807 0.284740 3Cl 2py -0.003745 0.042844 0.040273 0.035869 -0.033607 -0.004080 3Cl 3pz -0.009176 0.005406 -0.402438 -0.079048 -0.483212 -0.084318 3Cl 3px -0.298101 -0.029519 0.009414 0.008110 0.149038 -1.526384 3Cl 3py 0.019270 -0.220846 -0.213024 -0.188102 0.179689 0.021837 3Cl 4pz 0.004644 0.035169 0.391292 0.050128 0.485343 0.086846 3Cl 4px 0.268907 0.025994 -0.009029 -0.007782 -0.156684 1.613449 3Cl 4py -0.026350 0.293810 0.184664 0.211757 -0.192514 -0.023211 3Cl 5pz 0.005046 -0.067740 -0.212558 0.102408 -0.011168 -0.025124 3Cl 5px -0.009327 0.000173 0.004190 0.001626 0.081877 -0.915577 3Cl 5py 0.020297 -0.218122 0.036690 -0.058476 0.113939 0.013056 3Cl 1dz2 0.004117 -0.004908 0.043429 0.090004 0.021632 0.000218 3Cl 1dxz 0.095114 0.010596 -0.005168 -0.000874 0.003783 -0.049691 3Cl 1dyz 0.016786 -0.143534 -0.068819 0.163816 0.038997 -0.001445 3Cl 1dx2y2 -0.008873 0.073319 -0.141974 0.091040 -0.017996 -0.001383 3Cl 1dxy 0.169994 0.019237 0.001113 -0.002996 0.017730 -0.215243 3Cl 2dz2 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0.054146 0.024990 -0.067123 0.096660 4Cl 5s -0.243887 -0.171812 -0.010038 -0.044673 0.112626 -0.166376 4Cl 1pz 0.005872 0.001393 0.063413 0.014103 -0.038920 0.055806 4Cl 1px 0.034189 -0.005211 -0.031602 -0.022743 0.081775 0.082936 4Cl 1py -0.014085 0.042876 -0.015775 -0.013496 -0.175027 -0.106116 4Cl 2pz 0.002953 -0.001249 0.074016 0.014804 -0.045902 0.065750 4Cl 2px 0.047015 0.000300 -0.036211 -0.030591 0.097573 0.099187 4Cl 2py -0.011085 0.051737 -0.018019 -0.018145 -0.209327 -0.126840 4Cl 3pz -0.017912 0.004910 -0.392400 -0.079990 0.245853 -0.352381 4Cl 3px -0.245211 0.002307 0.191958 0.160401 -0.522952 -0.531284 4Cl 3py 0.062040 -0.273450 0.095502 0.095246 1.121579 0.679955 4Cl 4pz -0.015113 -0.028315 0.380007 0.051067 -0.244424 0.350493 4Cl 4px 0.288853 0.046730 -0.166949 -0.179611 0.550627 0.561576 4Cl 4py -0.018083 0.273658 -0.081365 -0.107555 -1.185055 -0.719151 4Cl 5pz 0.048992 0.041594 -0.205760 0.098743 -0.012826 0.022788 4Cl 5px -0.160297 -0.109010 -0.026766 0.046786 -0.310144 -0.322018 4Cl 5py -0.083519 -0.069887 -0.023189 0.033276 0.662218 0.412402 4Cl 1dz2 0.006117 -0.000498 0.046218 0.090178 -0.016895 0.029440 4Cl 1dxz -0.074644 -0.111866 0.055670 -0.143047 0.005353 -0.048216 4Cl 1dyz -0.106030 0.029680 0.037132 -0.080372 0.047461 0.005164 4Cl 1dx2y2 -0.052602 0.141474 0.070192 -0.041209 0.142322 0.110149 4Cl 1dxy 0.101577 -0.034619 0.123015 -0.080287 -0.093590 -0.055162 4Cl 2dz2 -0.022725 -0.011088 -0.034632 -0.101382 0.030379 -0.049628 4Cl 2dxz 0.068670 0.113426 -0.072815 0.191177 -0.018942 0.078646 4Cl 2dyz 0.109432 -0.038786 -0.047817 0.107473 -0.065587 0.003400 4Cl 2dx2y2 0.081310 -0.155653 -0.089967 0.035356 -0.184573 -0.147388 4Cl 2dxy -0.090500 0.063210 -0.158494 0.073081 0.123350 0.067569 4Cl 1f0 -0.065255 -0.054946 0.290000 -0.164132 -0.016997 0.023690 4Cl 1f+1 -0.159115 -0.155999 -0.107197 -0.261642 -0.010660 0.013836 4Cl 1f-1 -0.157388 0.006882 -0.042277 -0.151178 -0.007394 0.008288 4Cl 1f+2 -0.152050 0.391206 -0.030898 0.118225 0.017885 0.028154 4Cl 1f-2 0.279435 -0.110770 -0.077623 0.194889 -0.028437 -0.001157 4Cl 1f+3 -0.217880 0.315649 -0.000266 0.005194 0.133593 0.094088 4Cl 1f-3 -0.084819 -0.077588 0.227155 -0.241839 -0.007141 0.014291 5Cl 1s -0.005727 0.002585 0.001576 0.000250 -0.001209 -0.002739 5Cl 2s -0.006708 0.003043 0.001700 -0.000217 -0.001362 -0.003163 5Cl 3s 0.042201 -0.019046 -0.011797 -0.002201 0.009042 0.020512 5Cl 4s -0.186955 0.084020 0.056145 0.026862 -0.047384 -0.109151 5Cl 5s 0.272890 -0.121292 -0.012955 -0.048197 0.079178 0.187121 5Cl 1pz -0.004561 0.000625 0.065539 0.015197 -0.030607 -0.058432 5Cl 1px 0.033379 0.012171 0.028053 0.021559 -0.095605 0.069261 5Cl 1py 0.005029 0.044881 -0.016296 -0.014283 -0.190665 0.072766 5Cl 2pz -0.000662 -0.001577 0.076435 0.016255 -0.036105 -0.068767 5Cl 2px 0.046862 0.009383 0.031938 0.029328 -0.114203 0.082909 5Cl 2py 0.000321 0.053067 -0.018533 -0.019129 -0.227903 0.086921 5Cl 3pz 0.006188 0.006955 -0.405335 -0.087609 0.193390 0.368614 5Cl 3px -0.244000 -0.052787 -0.169441 -0.153490 0.611963 -0.443929 5Cl 3py -0.004992 -0.281098 0.098384 0.100421 1.221306 -0.466123 5Cl 4pz 0.032490 -0.025419 0.391878 0.059346 -0.192877 -0.365449 5Cl 4px 0.294070 0.013745 0.144452 0.173831 -0.645571 0.469075 5Cl 4py -0.038091 0.273110 -0.083801 -0.113017 -1.289996 0.493156 5Cl 5pz -0.063574 0.035294 -0.206731 0.098607 -0.001228 -0.036551 5Cl 5px -0.176084 0.073464 0.038725 -0.048350 0.368954 -0.262176 5Cl 5py 0.096498 -0.053040 -0.023815 0.035723 0.721268 -0.286435 5Cl 1dz2 -0.011862 0.006223 0.041204 0.101348 -0.013176 -0.034403 5Cl 1dxz -0.092254 0.102199 -0.055532 0.134973 0.009290 -0.047864 5Cl 1dyz 0.102859 0.051772 0.031722 -0.077509 0.052438 0.001990 5Cl 1dx2y2 0.029536 0.144536 0.071521 -0.046064 0.159814 -0.082239 5Cl 1dxy 0.087449 0.050076 -0.125429 0.084073 0.097721 -0.037124 5Cl 2dz2 0.029873 -0.014689 -0.028390 -0.116351 0.023792 0.058403 5Cl 2dxz 0.084352 -0.105054 0.070936 -0.182748 -0.003840 0.079494 5Cl 2dyz -0.103806 -0.062337 -0.040825 0.105303 -0.070502 -0.013213 5Cl 2dx2y2 -0.054713 -0.164031 -0.091589 0.041961 -0.208351 0.110338 5Cl 2dxy -0.070756 -0.075596 0.161464 -0.077964 -0.128138 0.044210 5Cl 1f0 0.057613 -0.026652 0.295210 -0.135007 -0.011230 -0.024192 5Cl 1f+1 -0.184965 0.153483 0.076061 0.284954 0.008981 0.019542 5Cl 1f-1 0.169011 0.045880 -0.037903 -0.164887 -0.006788 -0.010568 5Cl 1f+2 0.096170 0.421378 -0.039094 0.099895 0.033112 -0.029092 5Cl 1f-2 0.236476 0.159032 0.066826 -0.172880 0.029034 0.003671 5Cl 1f+3 -0.148902 -0.329486 -0.000014 -0.002182 -0.145303 0.065989 5Cl 1f-3 0.114076 -0.048321 0.229198 -0.250986 -0.002041 -0.016769 150 151 152 153 154 155 2.20022 2.20156 2.20802 2.20953 2.25860 2.26775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000304 0.000134 -0.000188 0.002566 0.005017 0.000101 0Fe 2s -0.001274 0.000437 -0.000975 0.013971 -0.033722 0.000516 0Fe 3s -0.006391 0.002608 -0.004277 0.059429 0.013322 0.002262 0Fe 4s 0.012130 -0.004936 0.009087 -0.129356 0.338097 -0.007589 0Fe 5s 0.238207 -0.063112 0.162310 -2.268626 -2.587119 0.042084 0Fe 6s 0.030644 -0.009446 0.022519 -0.316370 0.120962 -0.003159 0Fe 1pz -0.000372 0.000114 -0.000129 0.000847 0.036088 0.001965 0Fe 1px 0.001290 0.012670 -0.001195 0.000048 0.001399 0.102428 0Fe 1py 0.011519 -0.000728 -0.000028 0.001240 0.002870 -0.054923 0Fe 2pz 0.002128 -0.000616 0.000987 -0.010157 -0.161708 -0.007668 0Fe 2px -0.005209 -0.050995 0.004862 -0.000071 -0.005326 -0.414899 0Fe 2py -0.046272 0.002912 0.000093 -0.004988 -0.011841 0.222494 0Fe 3pz -0.009379 0.002605 -0.005923 0.078893 0.388963 0.011386 0Fe 3px 0.009108 0.088284 -0.008536 -0.001079 0.007086 0.727895 0Fe 3py 0.079451 -0.004884 -0.000024 0.008754 0.022182 -0.390664 0Fe 1dz2 0.003981 0.000015 0.002973 -0.040095 -0.056825 -0.001121 0Fe 1dxz 0.001887 0.024610 0.000947 0.000925 0.000760 -0.042288 0Fe 1dyz 0.024797 -0.001782 -0.000010 0.000464 -0.000050 0.022797 0Fe 1dx2y2 0.005686 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-1.904138 0.386106 0.006443 2O 5s -0.005901 -0.001804 -0.000791 -0.007986 0.917574 -0.013370 2O 1pz 0.004327 -0.001199 0.002152 -0.027046 -0.154410 0.002635 2O 1px -0.000871 -0.006523 -0.001588 0.001706 0.005169 0.043071 2O 1py -0.001528 0.000594 0.000326 -0.002482 -0.003538 -0.023275 2O 2pz 0.139644 -0.039496 0.104906 -1.509444 0.501127 0.003048 2O 2px -0.000530 0.031629 0.000010 0.032584 -0.012519 -0.027039 2O 2py 0.028240 -0.002753 0.000823 -0.013574 0.007828 0.014343 2O 3pz 0.036240 -0.012930 0.025032 -0.354783 0.005026 -0.002563 2O 3px -0.008857 -0.098582 -0.000603 0.008340 -0.001162 -0.082886 2O 3py -0.100051 0.006729 0.000441 -0.009626 -0.005147 0.044410 2O 1dz2 -0.001361 0.000308 -0.001031 0.014783 -0.000601 -0.000390 2O 1dxz -0.000167 -0.002514 0.000082 -0.000599 -0.000135 -0.006394 2O 1dyz -0.002698 0.000151 -0.000023 0.000160 -0.000113 0.003460 2O 1dx2y2 -0.000958 0.000123 0.000002 -0.000084 0.000006 0.000055 2O 1dxy 0.000001 -0.001000 -0.000045 0.000013 0.000002 -0.000051 2O 2dz2 0.058356 -0.015393 0.041530 -0.584688 -0.213885 0.004252 2O 2dxz -0.001494 0.018614 0.000930 0.022493 0.008379 -0.026444 2O 2dyz 0.022119 -0.001739 0.000647 -0.009532 -0.007590 0.013533 2O 2dx2y2 -0.004773 0.000050 -0.000020 -0.000600 0.000509 -0.019249 2O 2dxy -0.000706 -0.004806 -0.001046 0.000489 0.000965 0.036498 2O 1f0 0.005847 -0.001682 0.004557 -0.066141 0.052363 -0.001042 2O 1f+1 -0.000263 0.001410 -0.000106 0.003615 -0.003185 -0.011133 2O 1f-1 0.001723 -0.000186 0.000131 -0.001935 0.001382 0.005972 2O 1f+2 -0.000633 -0.000025 0.000005 -0.000099 -0.000050 0.003986 2O 1f-2 -0.000099 -0.000436 0.000122 0.000057 -0.000200 -0.007377 2O 1f+3 -0.000016 0.000010 -0.000244 -0.000029 -0.000007 -0.000011 2O 1f-3 0.000046 -0.000026 0.000034 -0.000418 -0.000027 -0.000263 3Cl 1s 0.000813 0.000025 -0.000306 0.004317 -0.005408 0.000555 3Cl 2s 0.001115 0.000008 -0.000333 0.004723 -0.004725 -0.000233 3Cl 3s -0.005919 -0.000203 0.002305 -0.032483 0.041662 -0.004766 3Cl 4s 0.020199 0.001911 -0.012294 0.171709 -0.264527 0.062927 3Cl 5s -0.025140 -0.003758 0.020026 -0.272753 0.507897 -0.278108 3Cl 1pz 0.234292 -0.019226 0.012318 -0.121386 -0.078144 0.038495 3Cl 1px -0.002972 0.042830 0.180560 0.015043 0.000887 -0.011082 3Cl 1py -0.093929 0.008273 -0.005369 0.068676 -0.134992 0.047943 3Cl 2pz 0.280142 -0.022994 0.014848 -0.146732 -0.094625 0.046018 3Cl 2px -0.003454 0.052337 0.215639 0.017962 0.001126 -0.012208 3Cl 2py -0.114573 0.009995 -0.006217 0.078954 -0.159452 0.062541 3Cl 3pz -1.509668 0.123936 -0.080089 0.791601 0.515625 -0.251708 3Cl 3px 0.018632 -0.282027 -1.163965 -0.096993 -0.006097 0.067543 3Cl 3py 0.616185 -0.053806 0.033663 -0.427926 0.871591 -0.339576 3Cl 4pz 1.621087 -0.132862 0.087032 -0.866242 -0.566237 0.268355 3Cl 4px -0.018330 0.323924 1.241374 0.103430 0.007130 -0.064653 3Cl 4py -0.675313 0.057789 -0.033182 0.415846 -0.904212 0.420945 3Cl 5pz -1.004230 0.075412 -0.044800 0.455564 0.177348 -0.006583 3Cl 5px -0.002499 -0.376852 -0.577980 -0.045125 -0.003590 -0.021496 3Cl 5py 0.373473 -0.026593 0.002258 -0.010116 0.041242 -0.125460 3Cl 1dz2 -0.192791 0.013068 0.001572 -0.026481 0.128059 0.106690 3Cl 1dxz 0.006037 0.003260 -0.000237 -0.000322 -0.003538 -0.042709 3Cl 1dyz -0.186813 0.012414 -0.008430 0.077641 -0.026237 0.023279 3Cl 1dx2y2 -0.047881 0.001757 0.003005 -0.051412 0.094094 0.085712 3Cl 1dxy -0.005383 -0.136164 -0.128767 -0.008154 -0.000388 -0.005409 3Cl 2dz2 0.246263 -0.016187 -0.003643 0.056331 -0.176922 -0.132625 3Cl 2dxz -0.008043 -0.006004 -0.000590 -0.000127 0.004132 0.053050 3Cl 2dyz 0.253726 -0.016196 0.009863 -0.091074 0.071874 -0.059549 3Cl 2dx2y2 0.048410 -0.000831 -0.005169 0.081774 -0.168386 -0.086761 3Cl 2dxy 0.008017 0.194716 0.148085 0.008715 -0.000178 0.005430 3Cl 1f0 -0.016178 0.004465 -0.002578 0.075186 0.095214 0.061703 3Cl 1f+1 0.004615 0.043157 0.056778 -0.001859 -0.004192 0.007371 3Cl 1f-1 -0.137049 0.009158 0.001730 -0.030133 0.084553 0.210260 3Cl 1f+2 0.037658 -0.003619 0.001686 -0.024172 -0.010024 0.037465 3Cl 1f-2 0.005847 0.014113 0.003348 -0.000017 -0.004847 -0.054871 3Cl 1f+3 -0.001927 -0.048090 -0.101776 -0.007417 -0.002631 -0.090642 3Cl 1f-3 -0.021600 0.002641 -0.001731 0.024638 0.030990 -0.140879 4Cl 1s -0.001110 -0.000990 -0.000404 0.004210 -0.005394 0.000563 4Cl 2s -0.001347 -0.001290 -0.000465 0.004586 -0.004812 -0.000304 4Cl 3s 0.008234 0.007264 0.003049 -0.031701 0.041489 -0.004889 4Cl 4s -0.037038 -0.028230 -0.016690 0.168837 -0.259334 0.067784 4Cl 5s 0.055063 0.036045 0.030352 -0.271563 0.481687 -0.306326 4Cl 1pz -0.111076 -0.189353 -0.005201 -0.151885 -0.076749 0.044828 4Cl 1px -0.061164 -0.045498 -0.087897 -0.076568 0.113438 -0.053002 4Cl 1py 0.023010 -0.075119 0.157545 -0.027137 0.063081 -0.015156 4Cl 2pz -0.132363 -0.225942 -0.006020 -0.182932 -0.092644 0.053404 4Cl 2px -0.075069 -0.055861 -0.105137 -0.088968 0.133344 -0.067760 4Cl 2py 0.027406 -0.091471 0.188092 -0.031003 0.073991 -0.021820 4Cl 3pz 0.713598 1.218230 0.032658 0.987279 0.505167 -0.292413 4Cl 3px 0.403694 0.300243 0.567179 0.481765 -0.729332 0.368891 4Cl 3py -0.148124 0.492361 -1.015165 0.168137 -0.404959 0.117543 4Cl 4pz -0.763554 -1.305368 -0.033342 -1.075561 -0.553706 0.311920 4Cl 4px -0.454043 -0.329337 -0.605909 -0.481648 0.750825 -0.446934 4Cl 4py 0.166205 -0.545533 1.080159 -0.159520 0.415587 -0.164042 4Cl 5pz 0.487859 0.801090 0.014806 0.579481 0.179148 -0.015933 4Cl 5px 0.358305 0.136463 0.290295 0.080573 -0.028128 0.115751 4Cl 5py -0.214903 0.394341 -0.481005 -0.027271 -0.008344 0.082247 4Cl 1dz2 0.109218 0.159892 0.006307 -0.000395 0.134322 0.119846 4Cl 1dxz -0.081507 -0.127006 -0.002668 -0.085561 0.022130 -0.040684 4Cl 1dyz -0.042102 -0.069622 -0.001696 -0.049556 0.016229 0.023641 4Cl 1dx2y2 -0.126116 0.056711 -0.105555 0.006371 -0.049584 -0.044540 4Cl 1dxy 0.034952 -0.082680 0.058483 0.048228 -0.089109 -0.085061 4Cl 2dz2 -0.142990 -0.204922 -0.010002 0.022928 -0.184445 -0.148217 4Cl 2dxz 0.114285 0.173487 0.003333 0.104282 -0.059109 0.079872 4Cl 2dyz 0.057987 0.096698 0.001603 0.060938 -0.037923 -0.012925 4Cl 2dx2y2 0.173320 -0.086216 0.119842 -0.015539 0.086077 0.045288 4Cl 2dxy -0.057110 0.102049 -0.063303 -0.076276 0.152485 0.086455 4Cl 1f0 -0.007711 0.006534 -0.010007 0.071156 0.100714 0.070834 4Cl 1f+1 -0.091284 -0.091868 -0.030960 -0.005845 -0.087593 -0.198705 4Cl 1f-1 -0.005628 -0.083570 0.043686 0.013747 -0.046866 -0.120623 4Cl 1f+2 0.016855 0.007255 0.001627 0.011913 0.004694 0.023650 4Cl 1f-2 0.010830 0.030872 0.001484 0.031491 0.000673 -0.065078 4Cl 1f+3 -0.051181 0.038251 -0.097151 -0.012628 0.004561 0.084814 4Cl 1f-3 0.006673 0.011617 0.000483 0.021427 0.020723 -0.159221 5Cl 1s -0.000925 0.001364 -0.000175 0.004153 -0.005428 -0.000887 5Cl 2s -0.001118 0.001731 -0.000153 0.004512 -0.004808 0.000695 5Cl 3s 0.006876 -0.010071 0.001315 -0.031270 0.041783 0.007866 5Cl 4s -0.031690 0.042548 -0.006501 0.166449 -0.263223 -0.118663 5Cl 5s 0.048771 -0.059792 0.006522 -0.266635 0.500019 0.559105 5Cl 1pz -0.080911 0.194312 0.022751 -0.156192 -0.084438 -0.085462 5Cl 1px 0.057172 -0.057664 -0.099200 0.072012 -0.112909 -0.081673 5Cl 1py 0.033111 0.071170 -0.151455 -0.051598 0.064479 0.044123 5Cl 2pz -0.096282 0.231576 0.027225 -0.188090 -0.101639 -0.102010 5Cl 2px 0.069998 -0.070747 -0.118299 0.083591 -0.132956 -0.106944 5Cl 2py 0.039760 0.086722 -0.180967 -0.060159 0.075824 0.058159 5Cl 3pz 0.519201 -1.248866 -0.147057 1.015200 0.554542 0.558664 5Cl 3px -0.376518 0.380269 0.638385 -0.452695 0.727119 0.580846 5Cl 3py -0.214587 -0.466751 0.976730 0.325627 -0.414955 -0.315916 5Cl 4pz -0.554626 1.336601 0.158746 -1.106654 -0.605002 -0.598939 5Cl 4px 0.423062 -0.419372 -0.677276 0.451638 -0.751251 -0.727401 5Cl 4py 0.240249 0.517250 -1.042028 -0.327472 0.428347 0.399617 5Cl 5pz 0.354791 -0.826114 -0.084518 0.604286 0.181273 0.028810 5Cl 5px -0.349245 0.214829 0.303782 -0.072422 0.029000 0.234362 5Cl 5py -0.267885 -0.365744 0.477030 0.053555 -0.012600 -0.126043 5Cl 1dz2 0.088141 -0.182054 -0.006947 0.010022 0.123030 -0.239828 5Cl 1dxz 0.051079 -0.121319 -0.010675 0.089910 -0.035365 -0.020541 5Cl 1dyz -0.033463 0.068241 0.010985 -0.053044 0.019669 0.010857 5Cl 1dx2y2 -0.135099 -0.033357 0.104488 0.018235 -0.044772 0.092722 5Cl 1dxy -0.045191 -0.080606 0.063662 -0.035798 0.082786 -0.159591 5Cl 2dz2 -0.116787 0.236224 0.007690 0.009194 -0.167943 0.301860 5Cl 2dxz -0.072373 0.167565 0.013073 -0.111529 0.079427 0.080496 5Cl 2dyz 0.046369 -0.095910 -0.012930 0.066493 -0.045128 -0.045274 5Cl 2dx2y2 0.187062 0.053779 -0.117513 -0.028968 0.078907 -0.097555 5Cl 2dxy 0.068965 0.099291 -0.072110 0.061210 -0.144808 0.166566 5Cl 1f0 0.000161 -0.016085 -0.004318 0.073275 0.103098 -0.176087 5Cl 1f+1 0.077545 -0.102736 -0.032058 -0.001566 0.062033 -0.373155 5Cl 1f-1 0.005908 0.088138 -0.046557 -0.000036 -0.038376 0.213042 5Cl 1f+2 0.007704 -0.004010 0.006498 0.011775 0.000259 0.056905 5Cl 1f-2 -0.008302 0.025813 0.010032 -0.035570 -0.001913 -0.102174 5Cl 1f+3 0.056056 0.031790 -0.097147 -0.001993 -0.001224 0.004722 5Cl 1f-3 0.004959 -0.011304 -0.002223 0.019932 0.030984 0.290616 156 157 158 159 160 161 2.26816 2.34378 2.34531 2.36716 2.53547 2.53616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000277 0.000811 -0.000950 0.040780 0.001293 0.002901 0Fe 2s -0.000511 -0.000157 0.000331 0.003873 0.001059 0.002296 0Fe 3s 0.002991 0.010997 -0.012638 0.573027 0.019721 0.044116 0Fe 4s 0.002820 -0.008692 0.008685 -0.570687 -0.029713 -0.065457 0Fe 5s -0.053822 -0.011589 0.006015 -0.087745 0.103259 0.224706 0Fe 6s -0.000183 -0.002727 0.001244 -0.175897 -0.004081 -0.009332 0Fe 1pz 0.000363 -0.000009 0.001404 -0.116489 -0.001783 -0.007895 0Fe 1px -0.054969 0.096942 0.014310 0.000380 0.101627 -0.010021 0Fe 1py -0.102312 -0.014243 0.097563 0.002095 -0.010324 -0.101232 0Fe 2pz -0.001748 0.000413 -0.006176 0.498404 0.007980 0.032714 0Fe 2px 0.222667 -0.397569 -0.058674 -0.001990 -0.385285 0.037894 0Fe 2py 0.414465 0.058425 -0.400064 -0.008233 0.039169 0.383702 0Fe 3pz 0.004993 -0.004752 0.015644 -1.100848 -0.016993 -0.053191 0Fe 3px -0.390742 0.719979 0.106096 0.007796 0.368688 -0.035430 0Fe 3py -0.727703 -0.105944 0.724094 0.011471 -0.037696 -0.366151 0Fe 1dz2 -0.001272 0.007892 -0.003308 0.069122 0.002799 0.005844 0Fe 1dxz 0.026126 0.175160 0.027862 -0.005740 0.011725 -0.000944 0Fe 1dyz 0.048912 -0.024138 0.178087 0.006470 -0.001541 -0.011007 0Fe 1dx2y2 0.122281 -0.015419 0.083100 0.001824 0.000517 0.009038 0Fe 1dxy 0.064634 0.088750 0.008845 -0.001546 -0.008758 0.001153 0Fe 2dz2 -0.000242 -0.001820 0.000285 0.015184 -0.011293 -0.013960 0Fe 2dxz 0.013611 -0.059363 -0.009376 0.000530 -0.159210 0.012544 0Fe 2dyz 0.025522 0.008318 -0.061044 -0.002500 0.019493 0.153508 0Fe 2dx2y2 -0.068354 0.004356 -0.021526 0.000217 -0.014343 -0.185177 0Fe 2dxy -0.036462 -0.023651 -0.002048 0.000446 0.181604 -0.020544 0Fe 3dz2 0.000742 -0.021152 0.007772 -0.137927 0.062463 0.084315 0Fe 3dxz -0.175843 -0.456777 -0.071894 0.014250 0.732685 -0.059551 0Fe 3dyz -0.330017 0.063134 -0.460440 -0.011357 -0.088626 -0.708358 0Fe 3dx2y2 -0.128337 0.037978 -0.203285 -0.007669 0.067717 0.865625 0Fe 3dxy -0.066225 -0.216716 -0.021230 0.003571 -0.848849 0.095458 0Fe 4pz 0.019458 0.020600 -0.026761 2.032767 -0.048562 -0.148851 0Fe 4px 0.469668 -0.973449 -0.142943 -0.022590 1.290796 -0.127926 0Fe 4py 0.881068 0.143860 -0.977294 -0.003203 -0.131109 -1.292626 0Fe 4dz2 -0.007535 -0.023288 0.016634 -0.639928 0.008989 0.016256 0Fe 4dxz 0.030743 -0.249491 -0.036682 0.029023 0.029870 -0.004948 0Fe 4dyz 0.055375 0.036888 -0.250738 -0.021980 -0.001926 -0.033021 0Fe 4dx2y2 -0.358206 -0.005548 0.076200 0.004101 -0.000989 -0.007049 0Fe 4dxy -0.187265 0.066681 0.014776 -0.001018 0.008997 -0.000472 0Fe 1f0 -0.001305 -0.001849 0.001641 -0.011493 0.006100 0.006930 0Fe 1f+1 -0.005468 -0.019969 -0.003089 0.001180 0.063436 -0.011005 0Fe 1f-1 -0.010430 0.002832 -0.019861 -0.000716 -0.002640 -0.069088 0Fe 1f+2 -0.008906 0.000915 -0.001174 0.000471 -0.013753 -0.120581 0Fe 1f-2 -0.004701 -0.002398 0.000422 -0.000152 0.124130 -0.009609 0Fe 1f+3 -0.000278 -0.000063 -0.000072 0.000062 0.001159 -0.003123 0Fe 1f-3 0.001693 0.000530 -0.001151 0.010113 0.005092 0.005162 1N 1s -0.000350 -0.000001 -0.000153 -0.004427 -0.000239 -0.000415 1N 2s -0.001208 -0.000302 -0.000115 -0.028421 -0.000942 -0.001742 1N 3s 0.012302 0.020268 -0.021914 1.022090 0.007203 0.015599 1N 4s -0.030853 -0.078334 0.092757 -3.655605 -0.003307 -0.013420 1N 5s 0.046839 0.022457 -0.004642 0.964802 -0.075468 -0.166289 1N 1pz -0.008350 -0.011555 0.019687 -0.637733 0.020418 0.035566 1N 1px 0.105270 0.200207 0.028909 0.010742 0.133644 -0.014788 1N 1py 0.198116 -0.029350 0.198767 -0.003270 -0.012981 -0.134990 1N 2pz 0.013156 0.082103 -0.111422 3.868582 -0.054705 -0.090965 1N 2px -0.184552 -0.310513 -0.042799 -0.081114 -0.272965 0.031076 1N 2py -0.346801 0.046115 -0.307846 0.039557 0.026047 0.277056 1N 3pz 0.038480 0.014532 0.000214 0.231429 -0.068270 -0.153666 1N 3px -0.088847 0.369375 0.054035 -0.010455 0.084980 -0.007061 1N 3py -0.163803 -0.054395 0.368165 0.010777 -0.007636 -0.089276 1N 1dz2 0.000326 -0.001118 0.000726 -0.017904 -0.001351 -0.000329 1N 1dxz -0.016021 -0.020649 -0.003038 0.001106 -0.040814 0.003287 1N 1dyz -0.030154 0.003035 -0.020582 -0.001007 0.004876 0.039738 1N 1dx2y2 0.024641 -0.000012 0.002770 0.000032 -0.003033 -0.039858 1N 1dxy 0.013157 0.002229 0.000827 0.000003 0.038847 -0.004538 1N 2dz2 0.001234 -0.053698 0.057189 -1.905275 0.000667 -0.016631 1N 2dxz -0.082529 -0.305207 -0.046953 0.079282 0.169491 -0.020165 1N 2dyz -0.157252 0.044134 -0.303584 -0.046177 -0.014089 -0.175151 1N 2dx2y2 0.100009 0.003597 0.023502 -0.000157 -0.015162 -0.117366 1N 2dxy 0.053113 0.014571 0.008851 0.000881 0.122574 -0.007644 1N 1f0 0.000433 0.004884 -0.004179 0.116829 0.002222 0.000594 1N 1f+1 -0.004238 0.035852 0.005089 -0.007036 0.044519 -0.002056 1N 1f-1 -0.007503 -0.005551 0.035573 0.004544 -0.006616 -0.041613 1N 1f+2 -0.019123 0.000767 -0.014071 -0.000387 0.005442 0.071750 1N 1f-2 -0.010085 -0.012372 -0.002954 0.000026 -0.069933 0.008075 1N 1f+3 -0.000473 0.000147 -0.000338 0.000107 -0.000678 0.001907 1N 1f-3 -0.000312 -0.000273 -0.000254 -0.000058 -0.001846 -0.000571 2O 1s 0.000004 -0.000797 0.000990 -0.036061 0.000042 -0.000146 2O 2s 0.000000 -0.002146 0.002651 -0.097023 0.000074 -0.000546 2O 3s -0.001143 -0.000161 0.000622 0.003062 0.001889 0.006667 2O 4s 0.007437 0.065987 -0.084095 2.938396 -0.010816 -0.017703 2O 5s 0.017665 0.026157 -0.032559 1.217064 -0.038256 -0.076042 2O 1pz -0.003607 -0.008622 0.005814 -0.118636 -0.007924 -0.002346 2O 1px -0.023717 -0.203643 -0.030424 0.005565 -0.358906 0.037907 2O 1py -0.044495 0.029707 -0.204852 -0.008200 0.034940 0.361920 2O 2pz 0.010602 0.068184 -0.080868 2.756436 0.001939 -0.011049 2O 2px 0.015032 0.222109 0.035141 -0.064951 0.581951 -0.061248 2O 2py 0.028215 -0.031923 0.224639 0.040715 -0.056689 -0.587227 2O 3pz -0.001444 -0.002503 -0.006435 0.337441 -0.010611 -0.010383 2O 3px 0.044325 -0.372348 -0.054913 -0.001564 -0.239291 0.025900 2O 3py 0.081700 0.054503 -0.372993 -0.006599 0.022868 0.241742 2O 1dz2 0.000018 -0.000524 0.000615 -0.021384 0.000287 0.000411 2O 1dxz 0.003442 -0.001851 -0.000317 0.000871 0.001488 -0.000076 2O 1dyz 0.006444 0.000252 -0.001895 -0.000500 -0.000227 -0.001400 2O 1dx2y2 -0.000245 0.000137 -0.000706 -0.000036 0.000257 0.003255 2O 1dxy -0.000155 -0.000756 -0.000057 0.000023 -0.003218 0.000329 2O 2dz2 -0.004942 0.004722 -0.014887 0.658116 0.006783 0.010005 2O 2dxz 0.013157 -0.220597 -0.032239 -0.021882 0.105825 -0.009962 2O 2dyz 0.022962 0.032022 -0.220342 0.007846 -0.011719 -0.105464 2O 2dx2y2 -0.037500 0.006981 -0.013187 -0.000361 0.005046 0.077105 2O 2dxy -0.019854 -0.019943 0.002291 0.000103 -0.074351 0.009407 2O 1f0 0.001088 0.003417 -0.004223 0.142170 -0.002006 -0.003807 2O 1f+1 0.006256 0.001717 0.000584 -0.007866 0.000082 -0.000373 2O 1f-1 0.011798 -0.000113 0.001819 0.004152 0.000456 -0.000762 2O 1f+2 0.006501 -0.000369 0.002024 0.000164 -0.001659 -0.017022 2O 1f-2 0.003360 0.002134 0.000229 -0.000176 0.017069 -0.001592 2O 1f+3 0.000246 0.000052 0.000065 0.000010 0.000274 -0.000505 2O 1f-3 -0.000018 0.000068 -0.000057 -0.000042 0.000505 0.000282 3Cl 1s 0.000828 0.000257 -0.001678 0.001994 -0.001225 -0.012042 3Cl 2s -0.000606 0.000013 -0.000098 0.001030 -0.001050 -0.010250 3Cl 3s -0.007292 -0.002141 0.013971 -0.016003 0.009696 0.095328 3Cl 4s 0.107062 0.024362 -0.158030 0.141707 -0.069779 -0.687032 3Cl 5s -0.499261 -0.088138 0.568954 -0.437782 0.140490 1.387919 3Cl 1pz 0.069480 -0.000455 0.006399 -0.036608 -0.005177 -0.051759 3Cl 1px 0.004221 0.063732 0.008897 -0.000157 -0.000889 0.000799 3Cl 1py 0.083589 0.011568 -0.076733 0.036857 -0.017751 -0.169795 3Cl 2pz 0.082935 0.000591 -0.000409 -0.037491 -0.006081 -0.061405 3Cl 2px 0.004519 0.069302 0.009800 -0.000187 0.003157 0.000521 3Cl 2py 0.109766 0.015201 -0.100255 0.051491 -0.021191 -0.203827 3Cl 3pz -0.453766 -0.002548 -0.002936 0.214791 0.035462 0.357481 3Cl 3px -0.025117 -0.390674 -0.055165 0.001035 -0.013411 -0.003532 3Cl 3py -0.595723 -0.083847 0.553537 -0.281865 0.123237 1.183829 3Cl 4pz 0.482644 0.013328 -0.073537 -0.193242 -0.040126 -0.411250 3Cl 4px 0.023166 0.366115 0.052959 -0.000805 0.044467 0.001055 3Cl 4py 0.746180 0.105067 -0.690050 0.362400 -0.144297 -1.388923 3Cl 5pz -0.005479 -0.010950 0.103200 0.059131 -0.016657 -0.142218 3Cl 5px 0.011337 0.101066 0.012684 -0.003701 -0.146387 0.017424 3Cl 5py -0.231696 -0.003691 0.024840 0.066412 -0.022103 -0.232930 3Cl 1dz2 0.208318 -0.017697 0.110450 -0.134010 0.011532 0.085178 3Cl 1dxz 0.017416 0.013726 -0.002453 0.005498 0.025345 -0.000534 3Cl 1dyz 0.042142 -0.022709 0.186091 -0.144158 -0.022345 -0.192149 3Cl 1dx2y2 0.162201 0.008355 -0.040559 0.052039 0.026829 0.264042 3Cl 1dxy 0.000949 0.327190 0.043610 -0.003255 -0.126543 0.015639 3Cl 2dz2 -0.259722 0.029294 -0.185912 0.224899 -0.026125 -0.216495 3Cl 2dxz -0.020898 -0.033665 0.000945 -0.007407 -0.039059 0.000501 3Cl 2dyz -0.107680 0.023599 -0.209536 0.177110 0.045625 0.410656 3Cl 2dx2y2 -0.167002 0.001342 -0.023951 -0.003512 -0.059078 -0.582613 3Cl 2dxy 0.000826 -0.474913 -0.064390 0.005288 0.169682 -0.023243 3Cl 1f0 0.118705 0.009161 -0.103450 0.067529 0.020653 0.141614 3Cl 1f+1 -0.008211 -0.136708 -0.023014 0.004707 0.075346 -0.006917 3Cl 1f-1 0.401091 -0.034262 0.236728 -0.153810 0.016704 0.112409 3Cl 1f+2 0.065299 0.037156 -0.275438 0.181470 0.025858 0.229724 3Cl 1f-2 0.020538 0.082620 0.002357 0.006426 0.112324 -0.007918 3Cl 1f+3 0.048107 0.420103 0.054719 -0.003813 -0.069293 0.010853 3Cl 1f-3 -0.260609 -0.019294 0.110166 -0.123361 -0.029300 -0.315844 4Cl 1s -0.000926 0.001356 0.001094 0.002007 -0.009802 0.006911 4Cl 2s 0.000454 0.000108 0.000136 0.001009 -0.008334 0.005840 4Cl 3s 0.008008 -0.011270 -0.009060 -0.016123 0.077598 -0.054727 4Cl 4s -0.109223 0.126344 0.099110 0.144055 -0.559482 0.395353 4Cl 5s 0.490824 -0.451747 -0.348961 -0.450387 1.129965 -0.801435 4Cl 1pz -0.073080 -0.003826 -0.003372 -0.037446 -0.042744 0.030371 4Cl 1px 0.071833 -0.034072 -0.067789 -0.034251 0.119789 -0.083852 4Cl 1py 0.045584 -0.064083 0.019036 -0.017566 0.068493 -0.046515 4Cl 2pz -0.086944 0.001646 0.000851 -0.038244 -0.050547 0.035997 4Cl 2px 0.094055 -0.048709 -0.082532 -0.047418 0.145097 -0.099382 4Cl 2py 0.058485 -0.076223 0.015815 -0.024868 0.080155 -0.059017 4Cl 3pz 0.476196 -0.005215 -0.001632 0.219155 0.294462 -0.209667 4Cl 3px -0.510816 0.266453 0.459369 0.259979 -0.841113 0.578621 4Cl 3py -0.318435 0.425046 -0.092341 0.136008 -0.467923 0.339142 4Cl 4pz -0.507166 0.065477 0.048720 -0.196024 -0.338191 0.242141 4Cl 4px 0.638244 -0.368695 -0.522088 -0.332784 0.995202 -0.668550 4Cl 4py 0.388280 -0.463927 0.035101 -0.177820 0.534684 -0.419171 4Cl 5pz 0.024349 -0.080583 -0.066494 0.058566 -0.118485 0.083827 4Cl 5px -0.204846 0.051684 -0.023100 -0.056685 0.123571 -0.180702 4Cl 5py -0.096811 -0.050102 0.077768 -0.029746 0.167520 0.035778 4Cl 1dz2 -0.198260 -0.088028 -0.064987 -0.134737 0.067899 -0.040089 4Cl 1dxz 0.023783 0.130060 0.095675 0.132610 0.146062 -0.084206 4Cl 1dyz 0.038307 0.060772 0.063472 0.069366 0.065005 -0.070745 4Cl 1dx2y2 0.078467 -0.194993 0.211698 -0.020770 -0.046069 0.165845 4Cl 1dxy 0.129828 0.077537 -0.146790 -0.050475 -0.220350 0.073913 4Cl 2dz2 0.245891 0.148130 0.110233 0.226539 -0.174630 0.112278 4Cl 2dxz -0.076945 -0.150729 -0.100859 -0.162736 -0.306093 0.187871 4Cl 2dyz -0.073531 -0.057189 -0.083615 -0.084652 -0.146261 0.141775 4Cl 2dx2y2 -0.078775 0.249258 -0.332821 -0.007153 0.157207 -0.290500 4Cl 2dxy -0.132578 -0.169196 0.171379 0.010700 0.455501 -0.212096 4Cl 1f0 -0.112871 0.076037 0.066240 0.069879 0.116747 -0.069246 4Cl 1f+1 0.335272 0.122526 0.179504 0.138728 -0.057812 0.077507 4Cl 1f-1 0.180078 0.166681 -0.023912 0.072466 -0.084926 -0.025752 4Cl 1f+2 0.053968 -0.159352 -0.034848 -0.100929 -0.152392 -0.014962 4Cl 1f-2 0.043417 -0.154855 -0.174511 -0.159432 -0.126026 0.149830 4Cl 1f+3 0.057615 -0.268966 0.327613 0.007529 0.035844 0.061323 4Cl 1f-3 0.250917 -0.084988 -0.068693 -0.130366 -0.254878 0.179784 5Cl 1s -0.000141 -0.001580 0.000662 0.002073 0.010886 0.004842 5Cl 2s -0.000078 -0.000149 0.000091 0.001013 0.009232 0.004077 5Cl 3s 0.001117 0.013127 -0.005474 -0.016670 -0.086191 -0.038352 5Cl 4s -0.009155 -0.146256 0.059258 0.150170 0.622104 0.277415 5Cl 5s 0.027929 0.520117 -0.207011 -0.471876 -1.258047 -0.563067 5Cl 1pz -0.004944 0.001104 0.000020 -0.036238 0.053540 0.023935 5Cl 1px 0.002123 -0.051311 0.055801 0.037619 0.129859 0.057761 5Cl 1py 0.013902 0.056121 0.036375 -0.020187 -0.075824 -0.032217 5Cl 2pz -0.005892 -0.006118 0.002877 -0.036226 0.063384 0.028338 5Cl 2px 0.001653 -0.068836 0.065755 0.051473 0.157191 0.067832 5Cl 2py 0.015762 0.068520 0.036699 -0.028024 -0.089716 -0.042216 5Cl 3pz 0.032269 0.029434 -0.014291 0.208274 -0.369253 -0.165132 5Cl 3px -0.009661 0.379064 -0.367348 -0.282718 -0.911306 -0.395624 5Cl 3py -0.086894 -0.381140 -0.208679 0.153721 0.522606 0.241147 5Cl 4pz -0.034707 -0.104407 0.043545 -0.179348 0.425648 0.190804 5Cl 4px 0.003175 -0.489381 0.397413 0.359010 1.076592 0.452341 5Cl 4py 0.087520 0.433884 0.164725 -0.197990 -0.603676 -0.306741 5Cl 5pz 0.005469 0.098521 -0.038378 0.058507 0.141238 0.065577 5Cl 5px 0.017952 0.040990 0.038301 0.052266 0.150396 0.150218 5Cl 5py 0.013706 0.024376 0.088588 -0.031213 -0.158395 0.068086 5Cl 1dz2 -0.006661 0.108700 -0.041414 -0.147777 -0.057477 -0.021860 5Cl 1dxz 0.021210 0.143798 -0.040909 -0.127862 0.166880 0.062399 5Cl 1dyz 0.040855 -0.072712 0.050730 0.074677 -0.087197 -0.058142 5Cl 1dx2y2 0.004481 0.119688 0.261495 -0.021013 0.066962 0.151692 5Cl 1dxy -0.002095 0.037347 0.159321 0.045346 -0.224406 -0.027504 5Cl 2dz2 0.008360 -0.177460 0.067672 0.244039 0.160240 0.066166 5Cl 2dxz -0.023643 -0.159248 0.032496 0.150319 -0.356808 -0.140447 5Cl 2dyz -0.051930 0.070746 -0.073214 -0.087993 0.191914 0.115915 5Cl 2dx2y2 -0.003004 -0.137754 -0.393479 -0.006518 -0.189558 -0.248818 5Cl 2dxy 0.001798 -0.117234 -0.207173 -0.001210 0.476797 0.114935 5Cl 1f0 -0.003754 -0.070971 0.028235 0.058349 -0.129134 -0.052226 5Cl 1f+1 -0.015984 0.181536 -0.139914 -0.156537 -0.044330 -0.062200 5Cl 1f-1 0.001392 -0.162769 -0.060288 0.089148 0.065317 -0.050109 5Cl 1f+2 0.056339 0.154363 0.041160 -0.095322 0.144950 -0.036944 5Cl 1f-2 0.028980 -0.187004 0.130062 0.167603 -0.168517 -0.126050 5Cl 1f+3 -0.099184 -0.155224 -0.390101 -0.006718 0.033727 -0.069120 5Cl 1f-3 0.010426 0.087532 -0.031683 -0.125145 0.273892 0.120741 162 163 164 165 166 167 2.54772 2.65400 2.65441 2.94945 3.06916 3.46901 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.057116 -0.000114 -0.000070 0.039006 -0.115968 0.000016 0Fe 2s -0.046614 -0.000085 -0.000084 0.029121 -0.127421 0.000010 0Fe 3s -0.870949 -0.001731 -0.001112 0.594071 -1.833938 0.000242 0Fe 4s 1.306217 0.002202 0.001776 -0.677493 2.585966 -0.000404 0Fe 5s -4.641994 -0.006181 -0.004518 -4.215434 -5.639705 0.004958 0Fe 6s 0.173989 0.000271 0.000408 0.294250 0.372304 -0.000704 0Fe 1pz 0.168801 -0.001287 0.000106 0.080466 -0.052739 -0.000469 0Fe 1px -0.001760 -0.047704 -0.025151 -0.001836 0.001067 -0.016036 0Fe 1py -0.003074 0.025181 -0.048166 0.001034 -0.000624 0.002116 0Fe 2pz -0.691403 0.004979 -0.000439 -0.335866 0.221535 0.002048 0Fe 2px 0.007794 0.185686 0.097861 0.007692 -0.004479 0.069368 0Fe 2py 0.010968 -0.098019 0.187422 -0.004329 0.002633 -0.009132 0Fe 3pz 1.048398 -0.005161 0.000737 0.585951 -0.345579 -0.004487 0Fe 3px -0.016069 -0.207026 -0.108712 -0.013769 0.006851 -0.142865 0Fe 3py -0.004992 0.109360 -0.208415 0.007736 -0.004269 0.018615 0Fe 1dz2 -0.104269 0.000061 -0.000076 -0.102980 0.390237 0.034001 0Fe 1dxz 0.004083 0.005534 0.002224 0.004153 -0.013686 0.884267 0Fe 1dyz -0.002399 -0.002863 0.004150 -0.001880 0.007635 -0.113604 0Fe 1dx2y2 0.000211 0.013475 -0.026844 0.000265 -0.000707 -0.019218 0Fe 1dxy -0.000170 -0.026186 -0.013952 0.000197 0.000303 0.047059 0Fe 2dz2 0.221084 -0.000744 0.000016 0.199561 -0.547650 -0.055042 0Fe 2dxz -0.011484 -0.019244 -0.010732 -0.007846 0.019255 -1.434849 0Fe 2dyz 0.012600 0.009807 -0.019902 0.003870 -0.010831 0.184257 0Fe 2dx2y2 -0.009110 0.016094 -0.030124 -0.000401 0.001095 0.031350 0Fe 2dxy 0.003200 -0.030666 -0.015397 -0.000201 -0.000336 -0.075833 0Fe 3dz2 -1.467032 0.007193 -0.000068 -0.714768 0.415335 0.043812 0Fe 3dxz 0.069083 0.148936 0.084714 0.026518 -0.015171 1.138574 0Fe 3dyz -0.068736 -0.076957 0.159089 -0.014847 0.008934 -0.146129 0Fe 3dx2y2 0.043746 -0.148090 0.281180 0.000236 -0.000794 -0.023730 0Fe 3dxy -0.014594 0.284064 0.144492 -0.000054 -0.000265 0.043471 0Fe 4pz 3.548534 -0.017569 0.001464 2.728400 2.257439 0.006700 0Fe 4px -0.048358 -0.687324 -0.364686 -0.052497 -0.045487 0.299345 0Fe 4py -0.029722 0.361698 -0.695746 0.029531 0.027437 -0.037913 0Fe 4dz2 -0.384502 0.007243 -0.000294 -0.248506 -0.616196 -0.009441 0Fe 4dxz 0.013988 0.151387 0.081280 0.007093 0.020901 -0.244720 0Fe 4dyz -0.007959 -0.078845 0.153871 -0.005181 -0.011552 0.031166 0Fe 4dx2y2 0.000783 -0.031075 0.054233 0.000068 0.000546 0.006722 0Fe 4dxy -0.000178 0.060342 0.028237 -0.000381 -0.000303 -0.027168 0Fe 1f0 -0.108762 0.003887 -0.000175 -0.072622 0.102651 0.007534 0Fe 1f+1 0.006630 0.058821 0.029270 0.003787 -0.005220 0.137252 0Fe 1f-1 -0.006495 -0.030986 0.055974 -0.002011 0.002887 -0.016309 0Fe 1f+2 -0.007440 0.017605 -0.039037 -0.000480 0.001510 -0.010569 0Fe 1f-2 0.004478 -0.034399 -0.020405 0.000926 -0.002596 0.052110 0Fe 1f+3 -0.000540 0.000066 -0.001147 -0.000147 0.000524 -0.000141 0Fe 1f-3 -0.072718 -0.001154 0.000159 -0.029331 0.098378 0.001131 1N 1s 0.008880 -0.000114 -0.000004 0.013688 -0.031146 0.000013 1N 2s 0.035991 -0.000371 -0.000013 0.041512 -0.098803 0.000026 1N 3s -0.289476 0.003275 0.000296 -0.004037 0.851236 0.000644 1N 4s 0.138734 -0.006143 -0.001341 -2.149846 -2.107639 -0.002658 1N 5s 3.560574 0.006362 0.001620 -1.305209 0.808301 0.004791 1N 1pz 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0.003639 0.000234 -0.085350 1N 2dyz -0.003807 -0.386537 0.734405 -0.001633 -0.000257 0.010966 1N 2dx2y2 -0.006142 0.011607 -0.062692 -0.000093 0.000039 0.002333 1N 2dxy 0.002448 -0.027787 -0.035224 0.000132 0.000047 -0.003875 1N 1f0 0.013045 0.003379 0.000068 0.109815 -0.076980 0.015227 1N 1f+1 0.000296 0.047308 0.026221 -0.006031 0.004407 0.260061 1N 1f-1 -0.001789 -0.024592 0.049442 0.003253 -0.002329 -0.034018 1N 1f+2 0.003741 -0.017295 0.029430 0.000121 0.000039 -0.003366 1N 1f-2 -0.001289 0.032672 0.014754 -0.000175 -0.000263 -0.013891 1N 1f+3 0.000119 0.000297 0.001140 0.000155 -0.000175 -0.000027 1N 1f-3 -0.000555 0.001180 -0.000296 -0.000768 0.009623 -0.000480 2O 1s 0.000876 0.000045 -0.000010 -0.068798 -0.065840 0.000127 2O 2s 0.005105 0.000157 -0.000030 -0.241826 -0.225402 0.000459 2O 3s -0.121321 -0.001207 0.000064 1.766377 1.733315 -0.004223 2O 4s 0.461212 0.002789 0.000475 -3.556761 -3.443284 0.010851 2O 5s 1.616881 -0.000312 0.001472 9.987106 6.719184 -0.011923 2O 1pz 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-0.026253 -0.002360 -0.287643 2O 2dyz -0.008916 -0.267501 0.511310 0.013887 0.000997 0.037076 2O 2dx2y2 0.003890 -0.022218 0.014968 0.000250 -0.000022 0.007347 2O 2dxy -0.001213 0.038877 0.005595 -0.000343 -0.000070 -0.009285 2O 1f0 0.082753 -0.002320 0.000053 -0.018170 0.010137 0.002484 2O 1f+1 -0.004644 -0.033857 -0.018216 0.000825 -0.000465 0.043767 2O 1f-1 0.002408 0.017718 -0.034568 -0.000479 0.000295 -0.005487 2O 1f+2 -0.000844 0.004965 -0.006662 -0.000036 0.000033 -0.002893 2O 1f-2 0.000247 -0.009155 -0.003200 0.000037 0.000001 0.006879 2O 1f+3 -0.000018 0.000204 -0.000150 -0.000001 -0.000008 0.000002 2O 1f-3 0.000017 -0.000195 -0.000204 -0.000024 0.000622 0.000200 3Cl 1s 0.001683 0.001658 -0.003229 0.002061 -0.002025 0.000130 3Cl 2s 0.002102 0.001332 -0.002595 0.002742 -0.000679 0.000494 3Cl 3s -0.013045 -0.013220 0.025760 -0.016619 0.017283 -0.000946 3Cl 4s 0.080141 0.095787 -0.186854 0.110252 -0.173816 -0.004797 3Cl 5s -0.135266 -0.206424 0.403452 -0.173863 0.402023 0.024631 3Cl 1pz -0.006958 0.017154 -0.033024 0.008369 -0.011551 0.002249 3Cl 1px 0.000179 0.000897 0.001235 -0.000218 0.000216 -0.010101 3Cl 1py 0.044434 0.022991 -0.044646 0.007145 -0.004541 0.000606 3Cl 2pz -0.006670 0.018790 -0.036241 0.009051 -0.019084 0.001105 3Cl 2px 0.000240 0.000395 0.001040 -0.000226 0.000344 -0.007852 3Cl 2py 0.045475 0.025805 -0.050169 0.009726 -0.016124 -0.001846 3Cl 3pz 0.041202 -0.113945 0.219678 -0.058007 0.115167 -0.010872 3Cl 3px -0.001381 -0.003708 -0.007003 0.001470 -0.002097 0.063739 3Cl 3py -0.275584 -0.155872 0.303003 -0.059221 0.084961 0.008100 3Cl 4pz -0.050713 0.130748 -0.252222 0.064138 -0.188415 0.009973 3Cl 4px 0.002167 0.007630 0.009802 -0.001672 0.003435 -0.075731 3Cl 4py 0.301454 0.185079 -0.360177 0.075257 -0.137672 -0.023407 3Cl 5pz -0.038281 0.029649 -0.058468 -0.046897 0.007789 -0.009767 3Cl 5px -0.001894 -0.018105 -0.008402 0.001279 -0.000427 -0.021996 3Cl 5py -0.033061 0.033157 -0.065189 0.033740 -0.273220 -0.008375 3Cl 1dz2 -0.121295 -0.005216 0.011287 -0.004452 0.022716 0.002485 3Cl 1dxz 0.002892 0.008188 0.004986 -0.000075 -0.000682 0.000598 3Cl 1dyz 0.004777 0.060982 -0.117413 -0.007139 -0.008077 0.008086 3Cl 1dx2y2 -0.091961 -0.033804 0.065018 -0.004117 0.007979 -0.003390 3Cl 1dxy -0.002218 -0.003628 0.000870 0.000029 0.000195 -0.062149 3Cl 2dz2 0.182762 0.009694 -0.020743 0.019089 -0.053695 -0.013228 3Cl 2dxz -0.004305 -0.010568 -0.007306 0.000310 0.000239 0.011091 3Cl 2dyz -0.014437 -0.114922 0.222268 -0.003826 0.113197 -0.009472 3Cl 2dx2y2 0.142249 0.070683 -0.136752 0.036124 -0.095958 -0.009266 3Cl 2dxy 0.003183 0.014765 0.002612 0.000207 -0.002037 0.139892 3Cl 1f0 -0.122939 -0.042840 0.082387 -0.007488 0.047514 -0.002526 3Cl 1f+1 0.002959 -0.000949 -0.001246 -0.000419 -0.002140 0.038143 3Cl 1f-1 -0.121324 0.027185 -0.051924 0.015449 -0.006503 0.012796 3Cl 1f+2 -0.139864 -0.059469 0.116232 -0.027632 0.008709 -0.009138 3Cl 1f-2 0.004938 -0.006498 -0.000281 -0.000604 -0.001153 0.006019 3Cl 1f+3 -0.004872 -0.032257 -0.013593 -0.000857 0.000594 -0.091804 3Cl 1f-3 0.065016 0.030258 -0.058356 0.003656 0.050632 0.000723 4Cl 1s 0.002423 0.001904 0.003061 0.002070 -0.002044 0.000715 4Cl 2s 0.002714 0.001531 0.002463 0.002756 -0.000701 0.002933 4Cl 3s -0.018910 -0.015185 -0.024415 -0.016687 0.017439 -0.005110 4Cl 4s 0.122734 0.110055 0.177021 0.110608 -0.174945 -0.035602 4Cl 5s -0.222545 -0.237433 -0.382184 -0.174746 0.404163 0.166060 4Cl 1pz -0.004191 0.019940 0.031670 0.008330 -0.011709 0.015258 4Cl 1px -0.047717 -0.022558 -0.037406 -0.006360 0.004178 -0.005618 4Cl 1py -0.027262 -0.013850 -0.019978 -0.003416 0.002110 0.004188 4Cl 2pz -0.003290 0.021797 0.034667 0.008992 -0.019209 0.007847 4Cl 2px -0.050387 -0.025588 -0.041802 -0.008589 0.014281 0.008160 4Cl 2py -0.028993 -0.015013 -0.022757 -0.004682 0.007746 0.010382 4Cl 3pz 0.021604 -0.132267 -0.210306 -0.057662 0.116124 -0.075575 4Cl 3px 0.302753 0.153993 0.252938 0.052391 -0.075597 -0.029047 4Cl 3py 0.173978 0.091846 0.136827 0.028480 -0.040662 -0.063090 4Cl 4pz -0.027869 0.151667 0.241258 0.063614 -0.189608 0.071409 4Cl 4px -0.335809 -0.181402 -0.301454 -0.066434 0.122141 0.109564 4Cl 4py -0.194938 -0.111721 -0.161215 -0.036400 0.065785 0.117652 4Cl 5pz -0.027033 0.034274 0.055153 -0.046810 0.007825 -0.060393 4Cl 5px 0.012931 -0.041156 -0.048467 -0.028923 0.237619 0.042536 4Cl 5py 0.015276 -0.004032 -0.038292 -0.017608 0.136350 0.038976 4Cl 1dz2 -0.126317 -0.005622 -0.010107 -0.004363 0.022711 0.016898 4Cl 1dxz -0.012873 -0.057215 -0.099939 0.006184 0.007048 -0.050227 4Cl 1dyz -0.011294 -0.041931 -0.050658 0.003561 0.004672 -0.028269 4Cl 1dx2y2 0.061004 0.022600 0.031850 0.002217 -0.004416 0.042560 4Cl 1dxy 0.089623 0.031491 0.052635 0.003552 -0.006876 -0.004663 4Cl 2dz2 0.195655 0.010537 0.018782 0.019054 -0.053697 -0.088121 4Cl 2dxz 0.032492 0.110134 0.187615 0.003378 -0.098923 0.069297 4Cl 2dyz 0.024563 0.074773 0.097936 0.001695 -0.056712 0.030084 4Cl 2dx2y2 -0.098842 -0.053152 -0.062437 -0.018671 0.050740 -0.042569 4Cl 2dxy -0.148437 -0.062533 -0.113302 -0.030993 0.082060 0.099674 4Cl 1f0 -0.132004 -0.049134 -0.077950 -0.007456 0.047546 -0.026128 4Cl 1f+1 0.113483 -0.027887 -0.042342 -0.013661 0.004701 -0.059399 4Cl 1f-1 0.058290 -0.014926 -0.025689 -0.007349 0.005148 -0.060319 4Cl 1f+2 0.070362 0.040338 0.055229 0.014444 -0.003636 0.030760 4Cl 1f-2 0.137055 0.055845 0.095672 0.023567 -0.008302 0.055304 4Cl 1f+3 0.008782 0.031171 -0.015755 0.000955 -0.000054 0.057484 4Cl 1f-3 0.083465 0.034271 0.055528 0.003639 0.050577 -0.001713 5Cl 1s 0.002817 -0.003570 0.000156 0.002073 -0.002048 -0.000844 5Cl 2s 0.003038 -0.002870 0.000126 0.002748 -0.000716 -0.003437 5Cl 3s -0.022038 0.028473 -0.001241 -0.016719 0.017474 0.006041 5Cl 4s 0.145554 -0.206450 0.008928 0.111262 -0.175003 0.040975 5Cl 5s -0.269497 0.445678 -0.019027 -0.177198 0.403899 -0.192724 5Cl 1pz -0.000237 -0.039007 0.001685 0.008652 -0.011872 -0.018026 5Cl 1px 0.052425 -0.041521 0.002494 0.006073 -0.003616 -0.004282 5Cl 1py -0.030302 0.024203 0.000140 -0.003559 0.002082 -0.002094 5Cl 2pz 0.001154 -0.042735 0.001842 0.009431 -0.019781 -0.008689 5Cl 2px 0.056061 -0.046663 0.002447 0.008318 -0.013370 0.011013 5Cl 2py -0.032551 0.027146 -0.000459 -0.004858 0.007743 -0.009974 5Cl 3pz -0.004682 0.259226 -0.011173 -0.060353 0.119151 0.086307 5Cl 3px -0.335763 0.281797 -0.015516 -0.050615 0.070064 -0.046845 5Cl 3py 0.194798 -0.164090 0.001457 0.029600 -0.040575 0.056182 5Cl 4pz 0.002077 -0.297977 0.012808 0.067234 -0.194495 -0.077321 5Cl 4px 0.375320 -0.335023 0.020127 0.064968 -0.113131 0.141916 5Cl 4py -0.218993 0.195367 0.001281 -0.038051 0.065628 -0.116914 5Cl 5pz -0.022091 -0.066696 0.002714 -0.044507 -0.001494 0.072097 5Cl 5px -0.006156 -0.060494 -0.007261 0.031290 -0.237328 0.050407 5Cl 5py 0.009341 0.033658 -0.018408 -0.017701 0.137495 -0.039009 5Cl 1dz2 -0.127386 0.003249 -0.000160 -0.004972 0.022039 -0.023855 5Cl 1dxz 0.030636 -0.115974 0.009832 -0.005588 -0.008702 -0.058516 5Cl 1dyz -0.018300 0.067876 0.005322 0.003201 0.004882 0.033281 5Cl 1dx2y2 0.061487 -0.033511 -0.000922 0.002322 -0.003987 -0.030006 5Cl 1dxy -0.097956 0.057909 -0.004020 -0.003792 0.006735 0.003472 5Cl 2dz2 0.198834 -0.005592 0.000314 0.019065 -0.046060 0.107954 5Cl 2dxz -0.063875 0.219617 -0.015628 -0.006147 0.104117 0.071999 5Cl 2dyz 0.038058 -0.128188 -0.005092 0.003657 -0.060224 -0.034517 5Cl 2dx2y2 -0.102236 0.070978 0.009209 -0.018238 0.045754 0.008800 5Cl 2dxy 0.165798 -0.122541 0.012503 0.031518 -0.079791 0.094833 5Cl 1f0 -0.147325 0.086016 -0.003760 -0.006179 0.046632 0.022945 5Cl 1f+1 -0.095638 -0.064221 0.001656 0.015230 -0.009839 -0.079690 5Cl 1f-1 0.051716 0.036998 -0.003248 -0.008851 0.005685 0.063614 5Cl 1f+2 0.082134 -0.063791 -0.003880 0.013217 -0.003106 -0.034166 5Cl 1f-2 -0.151225 0.111136 -0.008681 -0.023278 0.005272 0.059385 5Cl 1f+3 -0.002451 0.000873 0.034324 -0.000052 0.000360 0.036027 5Cl 1f-3 0.085688 -0.058571 0.002459 0.002314 0.050912 0.004313 168 169 170 171 172 173 3.46985 3.51517 3.51604 3.67212 3.67358 3.68342 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000034 -0.000119 -0.000032 0.000346 0.001554 0.015834 0Fe 2s 0.000034 -0.000128 -0.000052 0.000515 0.002675 0.020168 0Fe 3s 0.000529 -0.001875 -0.000533 0.005702 0.026227 0.255296 0Fe 4s -0.000703 0.002662 0.000908 -0.009760 -0.045896 -0.393926 0Fe 5s -0.002439 -0.006472 -0.004233 0.056157 0.113574 3.168389 0Fe 6s 0.000079 0.000453 0.000315 -0.003491 -0.011778 -0.134973 0Fe 1pz -0.000188 -0.000199 -0.000243 0.000313 0.000356 0.027617 0Fe 1px 0.002045 -0.000460 -0.011517 -0.000012 0.000026 -0.000586 0Fe 1py 0.016074 0.011375 -0.000452 0.000001 0.000037 0.000292 0Fe 2pz 0.000823 0.000847 0.001040 -0.001158 -0.001135 -0.112694 0Fe 2px -0.008868 0.001966 0.049510 0.000013 -0.000142 0.002394 0Fe 2py -0.069535 -0.048873 0.001953 -0.000007 -0.000140 -0.001181 0Fe 3pz -0.001798 -0.001733 -0.002136 0.000662 -0.002215 0.176157 0Fe 3px 0.018457 -0.004024 -0.103791 0.000331 0.000631 -0.003734 0Fe 3py 0.143205 0.102262 -0.004192 0.000035 0.000141 0.001697 0Fe 1dz2 0.013521 0.000040 0.000855 0.008518 -0.001521 0.723407 0Fe 1dxz -0.115447 0.015288 0.021332 -0.000838 0.000267 -0.026207 0Fe 1dyz -0.885412 -0.001034 -0.015143 0.000320 0.000477 0.014422 0Fe 1dx2y2 -0.019517 0.826160 -0.038620 0.000550 -0.000248 0.000355 0Fe 1dxy 0.011468 -0.038576 -0.828945 0.002175 0.002349 -0.000598 0Fe 2dz2 -0.021859 0.000135 -0.001168 -0.013414 0.005260 -1.197399 0Fe 2dxz 0.187459 -0.024015 -0.028898 0.001351 -0.000439 0.043381 0Fe 2dyz 1.437012 -0.003595 0.024206 -0.000490 -0.000633 -0.023907 0Fe 2dx2y2 0.031321 -1.312047 0.061244 -0.000978 0.000423 -0.000465 0Fe 2dxy -0.018894 0.061393 1.317246 -0.003862 -0.004156 0.001017 0Fe 3dz2 0.016725 -0.001100 0.000042 0.010837 -0.015123 1.056954 0Fe 3dxz -0.148839 0.015963 0.003218 -0.001491 0.000249 -0.037793 0Fe 3dyz -1.140253 0.020709 -0.017717 0.000322 0.000236 0.021253 0Fe 3dx2y2 -0.008844 0.922456 -0.042812 0.001002 -0.000408 -0.000013 0Fe 3dxy 0.017831 -0.043514 -0.928238 0.003971 0.004196 -0.000933 0Fe 4pz 0.006515 0.007392 0.007069 -0.024335 0.018112 -2.183108 0Fe 4px -0.039774 0.008867 0.242239 -0.001406 -0.003298 0.044958 0Fe 4py -0.299348 -0.237733 0.010437 -0.000732 -0.000393 -0.023995 0Fe 4dz2 -0.003929 -0.000560 -0.000375 -0.003129 -0.027584 0.088423 0Fe 4dxz 0.032060 -0.005723 0.002074 -0.000822 0.001235 -0.002806 0Fe 4dyz 0.243999 -0.009553 0.006302 -0.000069 0.000435 0.001853 0Fe 4dx2y2 0.019303 -0.304815 0.014098 -0.000564 0.000360 -0.000285 0Fe 4dxy -0.001245 0.014335 0.305214 -0.000453 -0.000369 0.000021 0Fe 1f0 0.002751 0.000354 0.000709 0.000151 0.003834 -0.035571 0Fe 1f+1 -0.019636 -0.002927 0.012548 0.000035 -0.000941 0.002616 0Fe 1f-1 -0.139995 -0.014680 0.004089 -0.000185 -0.000534 -0.001039 0Fe 1f+2 -0.046434 -0.103861 0.004547 -0.000483 0.000239 0.000394 0Fe 1f-2 -0.001458 0.005166 0.106078 -0.000386 -0.000072 -0.000917 0Fe 1f+3 -0.001204 -0.002613 0.001005 0.020786 -0.003150 -0.000194 0Fe 1f-3 -0.000188 0.002499 0.002788 0.000362 0.000422 0.029591 1N 1s 0.000008 -0.000030 -0.000006 0.000276 -0.000024 0.029314 1N 2s 0.000010 -0.000094 -0.000018 0.000969 0.000039 0.094422 1N 3s 0.000165 0.000385 0.000305 -0.001523 0.005533 -0.458455 1N 4s -0.001192 0.000484 -0.001515 -0.017948 -0.020665 -0.463186 1N 5s 0.001333 0.002578 0.000837 0.002293 0.071650 -0.708327 1N 1pz -0.000942 -0.000046 0.000142 -0.000244 0.000433 -0.037119 1N 1px 0.011662 0.000408 0.003480 -0.001232 0.000231 0.000950 1N 1py 0.089832 -0.003641 -0.000194 0.000181 0.001335 -0.000397 1N 2pz 0.004663 -0.001209 0.000167 0.028229 0.028290 1.524016 1N 2px -0.051444 -0.001274 -0.001713 0.002604 -0.001351 -0.035199 1N 2py -0.396273 0.002820 0.001209 -0.000171 -0.003277 0.018060 1N 3pz 0.003989 0.004949 0.003005 -0.059245 -0.063739 -4.024660 1N 3px 0.001795 -0.002966 -0.066553 -0.000739 0.002568 0.087864 1N 3py 0.013577 0.065742 -0.002627 -0.000326 0.002030 -0.047386 1N 1dz2 -0.001327 -0.001171 -0.001622 0.002993 0.003493 0.135356 1N 1dxz 0.011840 -0.003267 -0.044728 0.001667 0.000514 -0.005253 1N 1dyz 0.092439 0.041413 0.000215 -0.000054 -0.001071 0.002623 1N 1dx2y2 -0.010216 -0.095743 0.005447 -0.002105 0.001382 -0.000119 1N 1dxy -0.002793 0.003483 0.094607 0.000743 0.000869 -0.000134 1N 2dz2 -0.001776 0.000249 -0.000530 -0.011991 -0.010316 -0.487860 1N 2dxz 0.011097 -0.000760 -0.014425 -0.001696 0.000731 0.020309 1N 2dyz 0.085324 0.013942 -0.000959 0.000094 0.002063 -0.010160 1N 2dx2y2 0.001195 -0.012163 0.000848 0.001023 -0.000744 -0.000070 1N 2dxy -0.001656 0.000289 0.012198 -0.000675 -0.000747 0.000319 1N 1f0 0.005816 0.000640 0.000900 -0.000471 0.000172 -0.133890 1N 1f+1 -0.033166 0.014856 0.016842 0.001068 -0.000120 0.006265 1N 1f-1 -0.259732 -0.001496 -0.013822 -0.000929 -0.002037 -0.003685 1N 1f+2 0.026072 0.418380 -0.020028 -0.024855 0.018009 0.001304 1N 1f-2 0.008861 -0.018786 -0.411749 -0.020222 -0.025571 0.001016 1N 1f+3 0.000691 0.010555 -0.005828 0.977266 -0.141942 -0.011801 1N 1f-3 -0.000195 -0.006158 -0.009218 0.141825 0.977500 -0.006767 2O 1s -0.000020 -0.000078 -0.000012 0.000969 0.001089 0.063607 2O 2s -0.000070 -0.000270 -0.000045 0.003381 0.003783 0.221571 2O 3s 0.000447 0.002235 0.000407 -0.030441 -0.034138 -1.913425 2O 4s -0.000432 -0.004630 -0.001158 0.071608 0.083150 4.105284 2O 5s 0.004215 0.005648 0.004862 -0.069905 -0.107322 -4.375017 2O 1pz 0.000384 0.000680 -0.000006 -0.006648 -0.004802 -0.479051 2O 1px -0.006872 0.000233 0.011494 0.000580 -0.000099 0.010448 2O 1py -0.053027 -0.011209 0.000721 -0.000177 -0.000630 -0.005629 2O 2pz -0.001237 -0.002011 -0.000111 0.028413 0.024488 1.593389 2O 2px 0.030001 -0.000534 -0.032696 -0.002662 0.000281 -0.034358 2O 2py 0.231629 0.031568 -0.002297 0.000754 0.002858 0.018688 2O 3pz 0.000266 0.001780 0.001885 -0.016989 -0.029568 -1.028032 2O 3px 0.009258 0.001776 0.037665 0.000962 0.000120 0.023891 2O 3py 0.071994 -0.037523 0.001329 -0.000364 -0.001318 -0.012244 2O 1dz2 0.000257 0.000059 0.000239 0.000681 0.000412 0.047121 2O 1dxz -0.002048 0.000306 0.005580 0.000002 -0.000162 -0.001884 2O 1dyz -0.015729 -0.005304 0.000134 -0.000015 -0.000136 0.000988 2O 1dx2y2 0.000145 0.005401 -0.000373 0.000006 0.000004 0.000007 2O 1dxy 0.000330 -0.000129 -0.005394 0.000031 0.000025 -0.000027 2O 2dz2 -0.004249 -0.000776 -0.000446 0.008138 0.005600 0.484048 2O 2dxz 0.037491 0.003214 -0.016344 -0.001649 0.000445 -0.017341 2O 2dyz 0.288096 0.017821 -0.004660 0.000452 0.001908 0.009746 2O 2dx2y2 0.000886 0.128202 -0.005605 -0.000061 -0.000001 0.000405 2O 2dxy -0.005947 -0.006253 -0.126988 -0.000454 -0.000116 -0.000077 2O 1f0 0.001012 0.000506 0.000813 -0.000568 -0.000139 -0.073079 2O 1f+1 -0.005961 -0.004417 0.015429 -0.000425 -0.000266 0.003829 2O 1f-1 -0.044263 -0.019442 0.005669 -0.000072 0.000071 -0.002063 2O 1f+2 -0.004904 -0.132539 0.005595 -0.002942 0.002200 -0.000403 2O 1f-2 0.001286 0.006714 0.131740 -0.001373 -0.002570 -0.000065 2O 1f+3 -0.000135 -0.003620 0.002131 0.110949 -0.016137 -0.001380 2O 1f-3 0.000045 0.002137 0.003703 0.016116 0.111129 -0.000818 3Cl 1s 0.000908 0.002207 -0.000093 0.000067 0.000433 0.000208 3Cl 2s 0.003693 0.006412 -0.000273 0.000176 0.001095 0.000646 3Cl 3s -0.006506 -0.017297 0.000729 -0.000570 -0.003697 -0.001409 3Cl 4s -0.043789 0.019592 -0.000678 0.003443 0.025159 -0.017787 3Cl 5s 0.206737 0.075658 -0.003701 -0.006027 -0.046417 0.057392 3Cl 1pz 0.019233 0.001727 0.000168 -0.000246 -0.001595 -0.001945 3Cl 1px 0.000905 0.000612 0.013651 0.001342 -0.000226 0.000059 3Cl 1py 0.003565 0.020825 -0.000904 0.000202 0.000759 0.007976 3Cl 2pz 0.009950 -0.006597 0.000532 -0.000205 -0.001064 -0.003978 3Cl 2px 0.000776 0.000716 0.013545 0.000879 -0.000155 0.000081 3Cl 2py -0.015248 -0.005028 0.000215 0.000039 0.000490 -0.000857 3Cl 3pz -0.095549 0.029607 -0.003117 0.001740 0.009988 0.025114 3Cl 3px -0.006085 -0.005119 -0.101678 -0.008280 0.001421 -0.000557 3Cl 3py 0.070291 -0.024115 0.001062 -0.000728 -0.004557 -0.015719 3Cl 4pz 0.090471 -0.078847 0.006139 -0.002961 -0.017148 -0.038803 3Cl 4px 0.007517 0.007940 0.149306 0.013174 -0.002144 0.000747 3Cl 4py -0.191586 -0.082429 0.003563 0.000223 0.004685 -0.016308 3Cl 5pz -0.074248 -0.010554 -0.001863 0.004420 0.027110 0.038763 3Cl 5px 0.004120 -0.004871 -0.119969 -0.010743 0.001291 -0.000762 3Cl 5py -0.070302 -0.068432 0.003244 0.002737 0.021122 -0.021865 3Cl 1dz2 0.020929 -0.040957 0.001927 -0.000338 -0.001049 -0.011634 3Cl 1dxz -0.001158 0.000495 0.006810 -0.001591 0.000110 -0.000032 3Cl 1dyz 0.073319 0.019827 -0.000659 0.001200 0.007422 0.011138 3Cl 1dx2y2 -0.021924 -0.062309 0.002577 -0.000718 -0.002769 -0.026705 3Cl 1dxy 0.006509 0.000683 0.015012 -0.002655 0.000098 -0.000037 3Cl 2dz2 -0.110270 0.034585 -0.002269 0.000714 0.003955 0.010769 3Cl 2dxz 0.000714 -0.002230 -0.029173 0.002235 -0.000064 -0.000188 3Cl 2dyz -0.096825 0.058126 -0.003771 -0.001850 -0.014644 0.013034 3Cl 2dx2y2 -0.080348 0.006019 0.000195 0.001155 0.007613 0.015338 3Cl 2dxy -0.015588 -0.004871 -0.076531 0.003970 0.000157 -0.000494 3Cl 1f0 -0.034685 -0.021977 0.000794 -0.000208 -0.002357 0.009392 3Cl 1f+1 -0.005557 0.000378 -0.003878 0.000157 0.000019 0.000037 3Cl 1f-1 0.101475 -0.062338 0.004362 -0.000592 -0.000917 -0.033303 3Cl 1f+2 -0.080332 -0.010165 -0.001061 -0.000009 -0.001961 0.017894 3Cl 1f-2 -0.003721 0.003673 0.058803 -0.000782 -0.000188 0.000127 3Cl 1f+3 0.009728 0.003534 0.078843 -0.001217 -0.000248 0.000782 3Cl 1f-3 -0.001870 0.033903 -0.000418 0.000429 -0.000027 0.038684 4Cl 1s -0.000541 -0.001016 0.001955 0.000074 0.000431 0.000196 4Cl 2s -0.002239 -0.002959 0.005712 0.000174 0.001072 0.000625 4Cl 3s 0.003857 0.007961 -0.015308 -0.000627 -0.003679 -0.001310 4Cl 4s 0.027659 -0.008724 0.016219 0.004359 0.025428 -0.018497 4Cl 5s -0.128193 -0.035790 0.070681 -0.008417 -0.047659 0.059159 4Cl 1pz -0.011936 -0.000572 0.001622 -0.000256 -0.001532 -0.001971 4Cl 1px -0.002168 0.014366 -0.012829 -0.000910 -0.000597 -0.006798 4Cl 1py 0.007797 -0.005720 -0.014641 0.001089 -0.000571 -0.003984 4Cl 2pz -0.006174 0.003280 -0.005804 -0.000183 -0.000990 -0.003986 4Cl 2px -0.011233 0.003898 0.007232 -0.000593 -0.000435 0.000841 4Cl 2py 0.000629 -0.011540 -0.003207 0.000723 -0.000393 0.000370 4Cl 3pz 0.059333 -0.015408 0.025821 0.001652 0.009437 0.025233 4Cl 3px 0.062876 -0.054204 -0.006234 0.005565 0.003832 0.012816 4Cl 3py -0.021219 0.072484 0.051336 -0.006779 0.003585 0.008140 4Cl 4pz -0.056312 0.039031 -0.069550 -0.002756 -0.016219 -0.038934 4Cl 4px -0.132127 0.032134 0.100714 -0.008268 -0.004071 0.015297 4Cl 4py -0.007548 -0.133294 -0.023412 0.011018 -0.004588 0.007633 4Cl 5pz 0.045102 0.002660 -0.010950 0.004947 0.027526 0.038424 4Cl 5px -0.047178 -0.080554 0.026018 0.002245 -0.019373 0.018860 4Cl 5py -0.005184 0.076213 0.078616 -0.011264 -0.009056 0.011896 4Cl 1dz2 -0.012989 0.018995 -0.036341 -0.000150 -0.001045 -0.011633 4Cl 1dxz 0.040361 0.010748 -0.013863 -0.000533 -0.006616 -0.009576 4Cl 1dyz 0.021691 -0.000558 -0.011778 -0.001831 -0.003447 -0.005363 4Cl 1dx2y2 0.035773 -0.026197 0.022111 -0.001780 0.001861 0.013520 4Cl 1dxy -0.035873 -0.017874 0.051275 0.001934 0.002103 0.022853 4Cl 2dz2 0.068071 -0.016491 0.029943 0.000705 0.003963 0.010749 4Cl 2dxz -0.049334 0.011726 -0.051777 0.001457 0.013416 -0.011679 4Cl 2dyz -0.036748 0.035774 -0.013100 0.002786 0.007157 -0.006614 4Cl 2dx2y2 -0.120849 0.059393 0.029315 0.002085 -0.004838 -0.007253 4Cl 2dxy 0.012827 -0.032270 -0.022436 -0.003415 -0.006377 -0.013176 4Cl 1f0 0.022371 0.009986 -0.019684 -0.000243 -0.002417 0.009424 4Cl 1f+1 0.069253 -0.028147 0.046582 0.000228 0.000738 0.028969 4Cl 1f-1 0.003817 -0.011633 0.028110 0.000354 0.000343 0.016566 4Cl 1f+2 -0.031120 -0.045918 -0.019404 -0.000185 0.001238 -0.009161 4Cl 1f-2 -0.039330 0.023090 0.022748 0.000348 0.001647 -0.015487 4Cl 1f+3 0.072193 -0.070143 -0.036194 -0.000879 0.000369 -0.000328 4Cl 1f-3 0.000958 -0.013893 0.030724 0.000572 0.000036 0.038607 5Cl 1s -0.000364 -0.001178 -0.001861 0.000059 0.000422 0.000199 5Cl 2s -0.001468 -0.003420 -0.005425 0.000162 0.001078 0.000629 5Cl 3s 0.002615 0.009233 0.014574 -0.000492 -0.003597 -0.001333 5Cl 4s 0.016843 -0.010486 -0.015688 0.002654 0.024061 -0.018243 5Cl 5s -0.080521 -0.040329 -0.066620 -0.003933 -0.043799 0.058813 5Cl 1pz -0.007606 -0.001276 -0.002048 -0.000288 -0.001588 -0.001706 5Cl 1px 0.003740 -0.015379 -0.011473 -0.000559 0.000788 0.006893 5Cl 1py 0.008713 -0.004350 0.015091 -0.001330 -0.000221 -0.003965 5Cl 2pz -0.003648 0.003670 0.005807 -0.000247 -0.001080 -0.004029 5Cl 2px 0.008944 -0.003540 0.007234 -0.000488 0.000448 -0.000634 5Cl 2py 0.003271 -0.011137 0.004171 -0.000814 -0.000105 0.000389 5Cl 3pz 0.036333 -0.015714 -0.024815 0.002075 0.010055 0.024796 5Cl 3px -0.054715 0.054802 -0.009490 0.004107 -0.004425 -0.014128 5Cl 3py -0.036933 0.067147 -0.057319 0.007879 0.001106 0.007986 5Cl 4pz -0.032455 0.044218 0.070127 -0.003548 -0.017381 -0.039737 5Cl 4px 0.101421 -0.026693 0.099530 -0.007433 0.004667 -0.013153 5Cl 4py 0.022780 -0.129860 0.034543 -0.011914 -0.000321 0.007960 5Cl 5pz 0.029819 0.006702 0.011391 0.004528 0.027612 0.037592 5Cl 5px 0.033252 0.082140 0.017858 0.007442 0.015503 -0.020488 5Cl 5py 0.004731 0.069274 -0.084829 0.008909 -0.011261 0.011643 5Cl 1dz2 -0.009977 0.021215 0.033611 -0.000326 -0.000742 -0.010815 5Cl 1dxz -0.023918 -0.014385 -0.016131 0.001812 0.006317 0.010848 5Cl 1dyz 0.015539 0.001302 0.013894 0.000604 -0.003963 -0.006275 5Cl 1dx2y2 0.046520 -0.027051 -0.019108 0.002493 0.000778 0.012934 5Cl 1dxy 0.035357 0.022427 0.049014 0.000641 -0.002411 -0.022727 5Cl 2dz2 0.045280 -0.020772 -0.032489 0.000582 0.003041 0.011589 5Cl 2dxz 0.021667 -0.012472 -0.049656 -0.002398 -0.012352 0.010632 5Cl 2dyz -0.029783 0.038185 0.009083 -0.000726 0.007599 -0.006233 5Cl 2dx2y2 -0.129018 0.057323 -0.031616 -0.003372 -0.002447 -0.007766 5Cl 2dxy -0.036135 0.027483 -0.025367 -0.001054 0.006052 0.013715 5Cl 1f0 0.009748 0.014669 0.023367 -0.000317 -0.002462 0.006442 5Cl 1f+1 -0.054431 0.027929 0.043549 -0.000634 -0.000672 -0.030381 5Cl 1f-1 -0.009790 -0.015855 -0.025342 0.000164 0.000415 0.017669 5Cl 1f+2 -0.014251 -0.049448 0.022696 0.000260 0.000767 -0.007055 5Cl 1f-2 0.025138 -0.019126 0.027719 0.000108 -0.001709 0.012428 5Cl 1f+3 -0.085523 0.063851 -0.040755 -0.000718 0.000299 0.000278 5Cl 1f-3 0.002308 -0.018232 -0.027696 0.000388 -0.000203 0.039475 174 175 176 177 178 179 3.72053 3.72361 3.84750 3.84798 4.03039 4.09801 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000021 0.000076 0.000054 0.000059 -0.000005 0.000061 0Fe 2s 0.000019 0.000126 0.000102 0.000103 -0.000015 0.000133 0Fe 3s 0.000319 0.001277 0.000924 0.000997 -0.000090 0.001082 0Fe 4s -0.000519 -0.002065 -0.001499 -0.001456 0.000245 -0.002115 0Fe 5s 0.001025 0.008599 0.004176 0.000135 -0.001992 0.007207 0Fe 6s 0.000092 -0.000360 -0.000283 0.000135 0.000009 -0.000594 0Fe 1pz -0.000002 0.000139 0.000077 0.000126 0.000014 -0.000050 0Fe 1px -0.000431 0.004936 0.001928 0.003664 -0.000046 -0.004969 0Fe 1py -0.004964 -0.000368 -0.003702 0.001913 0.000010 -0.005817 0Fe 2pz -0.000046 -0.000732 -0.000246 -0.000515 -0.000059 0.000172 0Fe 2px 0.002265 -0.026545 -0.005816 -0.010961 0.000136 0.015603 0Fe 2py 0.026732 0.002034 0.011139 -0.005719 -0.000030 0.018317 0Fe 3pz 0.000788 0.002880 -0.000722 0.000443 0.000015 0.000060 0Fe 3px -0.008737 0.107019 -0.023471 -0.045915 0.000123 0.035150 0Fe 3py -0.108330 -0.008727 0.045398 -0.023943 -0.000084 0.040732 0Fe 1dz2 -0.000001 0.002557 0.010018 0.006276 -0.000336 -0.000520 0Fe 1dxz -0.014502 0.053059 0.128333 0.237704 -0.000815 -0.070148 0Fe 1dyz -0.062521 0.005036 -0.238277 0.119510 0.000193 -0.080944 0Fe 1dx2y2 -0.407618 -0.031849 0.158430 -0.090229 -0.000143 0.094587 0Fe 1dxy -0.028902 0.401371 -0.077268 -0.159613 0.000851 0.080071 0Fe 2dz2 0.000356 -0.003571 -0.017633 -0.011115 0.000690 0.001226 0Fe 2dxz 0.023747 -0.066330 -0.224105 -0.413719 0.001507 0.148615 0Fe 2dyz 0.083653 -0.011402 0.414437 -0.207102 -0.000417 0.170766 0Fe 2dx2y2 0.743215 0.057560 -0.308615 0.174523 0.000328 -0.212842 0Fe 2dxy 0.053233 -0.732137 0.151872 0.311058 -0.001726 -0.179882 0Fe 3dz2 -0.001806 -0.001592 0.014644 0.008407 -0.001221 -0.002044 0Fe 3dxz -0.013213 -0.075643 0.184358 0.333744 -0.001538 -0.230286 0Fe 3dyz 0.056206 0.023429 -0.333204 0.162837 0.000601 -0.261479 0Fe 3dx2y2 -0.811586 -0.060167 0.401927 -0.222027 -0.000605 0.383927 0Fe 3dxy -0.060747 0.798232 -0.203413 -0.405331 0.001910 0.323329 0Fe 4pz -0.007670 -0.018239 0.010563 0.008303 0.002192 -0.006053 0Fe 4px 0.044090 -0.553132 0.301026 0.582474 -0.002163 -0.529716 0Fe 4py 0.562521 0.046957 -0.580222 0.303581 0.001084 -0.618088 0Fe 4dz2 0.000138 0.000059 -0.009610 -0.006354 -0.000203 0.000922 0Fe 4dxz 0.003663 -0.019992 -0.127637 -0.247522 0.000514 0.053412 0Fe 4dyz 0.019842 -0.000656 0.247884 -0.130252 -0.000052 0.063513 0Fe 4dx2y2 0.068637 0.005353 0.035625 -0.012519 -0.000172 0.037778 0Fe 4dxy 0.004748 -0.067512 -0.025080 -0.035365 -0.000376 0.031996 0Fe 1f0 -0.005198 -0.011400 -0.026434 -0.016085 0.000649 -0.001278 0Fe 1f+1 0.017588 -0.216532 -0.251240 -0.470139 0.001027 0.037151 0Fe 1f-1 0.212442 0.016470 0.471643 -0.239028 0.000380 0.061880 0Fe 1f+2 -0.024507 0.005790 -0.159405 0.103893 0.023344 0.736128 0Fe 1f-2 -0.008569 0.015512 0.062654 0.156412 0.012964 0.624842 0Fe 1f+3 -0.000870 0.000969 -0.003466 0.003269 -0.999163 0.025496 0Fe 1f-3 -0.000770 0.000086 0.004277 0.002378 0.006453 0.007730 1N 1s -0.000036 0.000025 0.000010 0.000006 0.000003 -0.000001 1N 2s -0.000123 0.000103 0.000058 0.000064 0.000013 -0.000014 1N 3s 0.001151 -0.002310 -0.002707 -0.003665 -0.000120 0.000460 1N 4s -0.001472 0.008455 0.011165 0.014919 0.000137 -0.001165 1N 5s -0.002786 -0.002867 -0.002899 -0.000178 0.002298 -0.002701 1N 1pz 0.000387 0.000208 0.000309 0.000132 -0.000075 -0.000043 1N 1px -0.001034 0.013988 0.012240 0.023499 0.000041 -0.001266 1N 1py -0.013639 -0.001402 -0.023633 0.012339 -0.000007 -0.001824 1N 2pz -0.001444 -0.005448 -0.008063 -0.010255 0.000782 0.000528 1N 2px 0.003617 -0.049904 -0.016517 -0.031833 -0.000222 -0.022095 1N 2py 0.049389 0.004884 0.032390 -0.017137 0.000089 -0.025283 1N 3pz 0.001899 -0.007580 -0.011847 -0.006114 0.001489 -0.003003 1N 3px -0.008961 0.115597 -0.172409 -0.332702 0.000591 0.151689 1N 3py -0.119363 -0.010797 0.332067 -0.173383 -0.000217 0.177498 1N 1dz2 0.003903 0.009203 0.016457 0.011139 0.000181 -0.000993 1N 1dxz -0.019122 0.236891 0.214347 0.415204 -0.000052 -0.055763 1N 1dyz -0.234315 -0.017907 -0.416378 0.218498 0.000153 -0.067025 1N 1dx2y2 -0.009639 -0.005872 -0.066826 0.023233 -0.000302 -0.003288 1N 1dxy 0.003977 0.014584 0.048362 0.068967 -0.000593 -0.004044 1N 2dz2 -0.000775 0.002167 0.002710 0.005364 -0.000035 -0.000799 1N 2dxz 0.002079 -0.012924 -0.018821 -0.035596 -0.000177 0.006931 1N 2dyz 0.014088 -0.000856 0.035340 -0.017655 -0.000031 0.009327 1N 2dx2y2 0.075083 0.006034 -0.013410 0.008322 0.000164 -0.014605 1N 2dxy 0.005210 -0.074324 0.005493 0.012771 0.000132 -0.012147 1N 1f0 -0.002548 -0.007778 -0.020872 -0.015024 -0.000101 0.001971 1N 1f+1 0.036468 -0.123178 -0.192072 -0.347521 0.000082 0.064653 1N 1f-1 0.152176 -0.014164 0.348223 -0.170042 -0.000151 0.077432 1N 1f+2 0.742868 0.060878 -0.255629 0.151221 -0.000847 0.010214 1N 1f-2 0.050825 -0.749399 0.120790 0.261138 -0.000994 0.010060 1N 1f+3 0.021653 -0.011980 -0.004792 0.008650 0.021573 0.000362 1N 1f-3 -0.008859 -0.024023 0.007757 0.004468 -0.000160 0.000159 2O 1s -0.000050 0.000017 -0.000074 -0.000075 0.000014 -0.000025 2O 2s -0.000169 0.000051 -0.000275 -0.000292 0.000045 -0.000075 2O 3s 0.001224 0.000265 0.003371 0.004123 -0.000348 0.000197 2O 4s -0.001685 -0.003094 -0.010822 -0.014937 0.000692 0.001340 2O 5s 0.002486 -0.010752 -0.003310 -0.001983 0.000227 -0.002516 2O 1pz 0.000114 -0.000237 0.000157 0.000434 -0.000146 0.000407 2O 1px 0.002664 -0.032109 -0.020969 -0.040101 0.000036 -0.000402 2O 1py 0.031975 0.002583 0.040321 -0.020936 0.000000 -0.000558 2O 2pz 0.000823 -0.001687 -0.002653 -0.006771 0.000376 0.000325 2O 2px -0.010401 0.126425 0.112196 0.215096 -0.000140 -0.020383 2O 2py -0.124996 -0.010411 -0.215756 0.112223 0.000031 -0.023829 2O 3pz -0.000079 -0.004320 0.000170 -0.000058 -0.000125 -0.000617 2O 3px 0.006789 -0.084643 0.017074 0.033395 -0.000109 -0.042207 2O 3py 0.085665 0.007047 -0.032899 0.017337 0.000058 -0.049248 2O 1dz2 -0.000708 -0.001571 -0.003113 -0.002162 0.000042 0.000094 2O 1dxz 0.002814 -0.037697 -0.038645 -0.074459 0.000007 0.013662 2O 1dyz 0.036894 0.003166 0.074620 -0.038985 -0.000029 0.016434 2O 1dx2y2 -0.008376 0.000198 0.003207 0.000366 -0.000001 0.000237 2O 1dxy -0.001372 0.007131 -0.003805 -0.003199 0.000015 0.000431 2O 2dz2 0.002119 0.003804 0.009218 0.004741 -0.000002 -0.000274 2O 2dxz -0.006435 0.126662 0.145541 0.282733 -0.000110 -0.045557 2O 2dyz -0.119803 -0.013706 -0.283366 0.149296 0.000073 -0.053695 2O 2dx2y2 0.170627 0.010024 -0.055606 0.021407 -0.000073 0.008118 2O 2dxy 0.015212 -0.167582 0.037969 0.057097 -0.000153 0.006092 2O 1f0 -0.002668 -0.006590 -0.012194 -0.008564 0.000020 0.000886 2O 1f+1 0.000290 -0.112467 -0.105983 -0.211397 0.000034 0.037731 2O 1f-1 0.100495 0.016635 0.211960 -0.114524 -0.000083 0.044736 2O 1f+2 -0.245735 -0.014692 0.087262 -0.036811 0.000008 -0.019028 2O 1f-2 -0.021752 0.242699 -0.056341 -0.089646 0.000205 -0.015099 2O 1f+3 -0.006976 0.002821 0.001770 -0.002190 0.003891 -0.000760 2O 1f-3 0.003132 0.006630 -0.002481 -0.002015 -0.000021 -0.000104 3Cl 1s 0.001506 0.000118 -0.001127 0.000595 0.000006 -0.002847 3Cl 2s 0.000576 0.000033 -0.000184 0.000103 0.000009 -0.005350 3Cl 3s -0.013770 -0.001085 0.010406 -0.005488 -0.000050 0.025625 3Cl 4s 0.183143 0.014720 -0.143422 0.075440 0.000507 -0.238558 3Cl 5s -0.488086 -0.039420 0.373944 -0.196692 -0.001255 0.540234 3Cl 1pz 0.010110 0.000611 -0.007297 0.003827 0.000088 -0.009148 3Cl 1px 0.000633 -0.010001 -0.000169 -0.000584 0.003646 -0.001569 3Cl 1py 0.011770 0.000982 -0.011992 0.006321 0.000055 -0.030413 3Cl 2pz 0.011772 0.000796 -0.004983 0.002639 -0.000012 -0.005563 3Cl 2px 0.000391 -0.007256 0.000351 0.000542 -0.001248 -0.000175 3Cl 2py 0.020586 0.001705 -0.017692 0.009289 0.000043 -0.015621 3Cl 3pz -0.089007 -0.005846 0.048917 -0.025773 -0.000251 0.060189 3Cl 3px -0.003715 0.064492 -0.000985 -0.000367 -0.006574 0.006376 3Cl 3py -0.141076 -0.011703 0.128919 -0.067768 -0.000410 0.186235 3Cl 4pz 0.149121 0.010283 -0.073123 0.038506 0.000145 -0.095745 3Cl 4px 0.004516 -0.086313 0.000666 -0.000798 -0.002912 -0.006928 3Cl 4py 0.271789 0.022475 -0.244998 0.128698 0.000704 -0.292477 3Cl 5pz 0.062938 0.006064 -0.146742 0.077449 0.000588 -0.095738 3Cl 5px -0.003745 0.035220 0.011473 0.015177 0.022606 0.013351 3Cl 5py 0.160428 0.012825 -0.099662 0.052343 0.000333 -0.172406 3Cl 1dz2 0.014028 0.000227 -0.020534 0.010540 0.000478 0.023524 3Cl 1dxz 0.001286 -0.025130 -0.001405 -0.004226 0.015694 -0.005874 3Cl 1dyz 0.019146 0.001062 -0.045032 0.023556 0.000762 -0.033437 3Cl 1dx2y2 -0.012129 -0.000533 0.002890 -0.001481 -0.000270 0.057393 3Cl 1dxy 0.002008 -0.028088 -0.000608 -0.003197 0.037287 -0.003796 3Cl 2dz2 0.011566 0.002995 -0.003401 0.002049 -0.000561 -0.072412 3Cl 2dxz -0.002426 0.054810 0.000764 0.005108 -0.022159 0.011147 3Cl 2dyz -0.133258 -0.009294 0.140011 -0.073617 -0.001253 0.123067 3Cl 2dx2y2 0.128037 0.009628 -0.099619 0.052196 0.000615 -0.183075 3Cl 2dxy -0.004470 0.080789 -0.004663 -0.003453 -0.053350 0.003021 3Cl 1f0 -0.006588 -0.000683 0.013729 -0.006687 -0.000188 0.024066 3Cl 1f+1 -0.000503 -0.002471 0.004236 0.008022 -0.002357 -0.005551 3Cl 1f-1 0.029287 0.000246 -0.010107 0.005938 0.000473 0.025625 3Cl 1f+2 -0.031004 -0.000976 0.022381 -0.012090 -0.000577 0.036146 3Cl 1f-2 0.003266 -0.060360 0.009327 0.016507 0.016632 -0.019929 3Cl 1f+3 0.004704 -0.064729 0.002086 0.003234 0.025405 -0.010518 3Cl 1f-3 0.027088 0.001091 -0.016596 0.009267 0.000344 -0.057546 4Cl 1s -0.000864 0.001239 0.000056 -0.001285 0.000004 0.003554 4Cl 2s -0.000359 0.000505 0.000016 -0.000233 0.000001 0.006694 4Cl 3s 0.007891 -0.011320 -0.000516 0.011861 -0.000036 -0.031986 4Cl 4s -0.104079 0.149564 0.006893 -0.162871 0.000480 0.297359 4Cl 5s 0.276777 -0.397888 -0.017966 0.423933 -0.001135 -0.672269 4Cl 1pz -0.005924 0.008189 0.000332 -0.008325 -0.000057 0.011431 4Cl 1px 0.001742 -0.011304 -0.000853 0.011876 -0.001848 -0.032586 4Cl 1py 0.010495 0.000190 0.000300 0.006664 0.003136 -0.019446 4Cl 2pz -0.006783 0.009511 0.000243 -0.005675 0.000039 0.006911 4Cl 2px 0.007129 -0.016630 -0.000430 0.017423 0.000572 -0.016834 4Cl 2py 0.010955 -0.004626 -0.000930 0.009853 -0.001094 -0.009652 4Cl 3pz 0.051554 -0.072032 -0.002298 0.055753 0.000004 -0.075019 4Cl 3px -0.043010 0.118585 0.005213 -0.127173 0.003640 0.200027 4Cl 3py -0.085720 0.024613 0.003291 -0.071785 -0.005541 0.117374 4Cl 4pz -0.085890 0.120854 0.003385 -0.083277 0.000271 0.119196 4Cl 4px 0.098163 -0.217086 -0.010618 0.241225 0.000749 -0.314529 4Cl 4py 0.137670 -0.066002 -0.004828 0.136770 -0.002787 -0.182709 4Cl 5pz -0.034929 0.050953 0.007575 -0.166162 -0.000195 0.119390 4Cl 5px 0.094046 -0.103943 0.005344 0.100149 -0.011497 -0.190397 4Cl 5py 0.019051 -0.081704 -0.018801 0.053146 0.019060 -0.100383 4Cl 1dz2 -0.008551 0.010689 0.000811 -0.023232 -0.000547 -0.029421 4Cl 1dxz -0.000342 -0.020532 -0.004116 0.044521 -0.007284 -0.034987 4Cl 1dyz 0.023385 0.005255 0.002933 0.024890 0.013937 -0.023268 4Cl 1dx2y2 0.016215 0.018939 0.003008 -0.002472 0.031956 0.034862 4Cl 1dxy -0.018137 0.000526 -0.001651 -0.002533 -0.018902 0.062609 4Cl 2dz2 -0.005079 0.010751 0.000321 -0.003768 0.000931 0.090398 4Cl 2dxz -0.044459 0.109354 0.008477 -0.138615 0.010489 0.130919 4Cl 2dyz -0.076650 0.025174 -0.001234 -0.077607 -0.019582 0.080735 4Cl 2dx2y2 -0.019900 -0.093406 0.001556 0.059690 -0.045901 -0.115174 4Cl 2dxy 0.096650 -0.065895 -0.006222 0.096032 0.026770 -0.196828 4Cl 1f0 0.003666 -0.005495 -0.000166 0.015251 0.000039 -0.030342 4Cl 1f+1 0.014831 -0.020492 0.003630 0.010454 0.001562 0.029423 4Cl 1f-1 0.010489 -0.009437 -0.008396 0.005488 -0.001695 0.013599 4Cl 1f+2 0.033248 0.042929 -0.015329 -0.014300 0.014293 0.014311 4Cl 1f-2 -0.041339 0.003218 0.010498 -0.021268 -0.008830 0.043764 4Cl 1f+3 0.053592 0.037237 -0.003342 -0.000855 0.025394 -0.004203 4Cl 1f-3 -0.016970 0.021276 0.001280 -0.019158 -0.000508 0.071441 5Cl 1s -0.000658 -0.001366 0.001069 0.000683 -0.000006 -0.000677 5Cl 2s -0.000265 -0.000574 0.000171 0.000110 -0.000005 -0.001266 5Cl 3s 0.006018 0.012483 -0.009878 -0.006309 0.000059 0.006093 5Cl 4s -0.079695 -0.164714 0.136349 0.087094 -0.000681 -0.056963 5Cl 5s 0.212081 0.438021 -0.355386 -0.226992 0.001598 0.129074 5Cl 1pz -0.004542 -0.009467 0.007383 0.004737 -0.000028 -0.002449 5Cl 1px 0.000261 -0.011091 0.009788 0.005835 -0.001888 -0.007454 5Cl 1py 0.010402 0.001477 -0.005248 -0.004039 -0.003110 0.001419 5Cl 2pz -0.005391 -0.011170 0.005363 0.003450 -0.000019 -0.001478 5Cl 2px -0.004238 -0.017119 0.014225 0.009434 0.000564 -0.003369 5Cl 2py 0.010147 0.006342 -0.008619 -0.004880 0.001099 0.001563 5Cl 3pz 0.040566 0.084247 -0.051146 -0.032859 0.000197 0.016074 5Cl 3px 0.022301 0.120724 -0.104298 -0.066723 0.003815 0.043313 5Cl 3py -0.081098 -0.038116 0.060654 0.038347 0.005427 -0.012968 5Cl 4pz -0.068569 -0.142229 0.078261 0.050318 -0.000329 -0.025615 5Cl 4px -0.060472 -0.224534 0.199376 0.126604 0.000533 -0.065808 5Cl 4py 0.126313 0.087616 -0.114978 -0.074403 0.002914 0.024516 5Cl 5pz -0.030148 -0.061392 0.143447 0.091102 -0.000456 -0.024292 5Cl 5px -0.075678 -0.114924 0.072260 0.057717 -0.011625 -0.026262 5Cl 5py 0.006384 0.084325 -0.054101 -0.014846 -0.018957 0.035130 5Cl 1dz2 -0.006454 -0.013414 0.022396 0.014243 -0.000023 0.005105 5Cl 1dxz 0.004939 -0.020053 0.037230 0.020923 -0.008684 -0.012367 5Cl 1dyz 0.024602 -0.001361 -0.018765 -0.016694 -0.014671 -0.003838 5Cl 1dx2y2 0.018920 -0.015431 0.002031 -0.001998 -0.031742 -0.011973 5Cl 1dxy 0.016665 0.003462 -0.000067 -0.001925 -0.017984 0.008490 5Cl 2dz2 -0.001653 -0.002922 -0.005674 -0.003591 -0.000106 -0.015452 5Cl 2dxz 0.025404 0.119342 -0.119654 -0.073439 0.012538 0.037046 5Cl 2dyz -0.075460 -0.040619 0.066420 0.047462 0.020575 -0.000253 5Cl 2dx2y2 -0.035751 0.084149 -0.042194 -0.031993 0.045641 0.026780 5Cl 2dxy -0.082186 -0.079276 0.079154 0.047647 0.025408 -0.033815 5Cl 1f0 0.001719 0.003514 -0.011781 -0.007519 0.000028 0.006356 5Cl 1f+1 -0.008718 -0.025426 0.007928 0.011233 0.000646 -0.000682 5Cl 1f-1 0.011474 0.011745 -0.010874 0.003462 0.001062 -0.011428 5Cl 1f+2 0.043456 -0.036974 0.002180 0.020269 -0.015626 -0.031539 5Cl 1f-2 0.039945 0.010371 -0.023418 -0.004294 -0.008831 -0.006946 5Cl 1f+3 -0.056766 0.026454 0.001468 -0.002170 0.024581 0.015089 5Cl 1f-3 -0.010886 -0.023460 0.014973 0.009606 -0.000330 -0.013388 180 181 182 183 184 185 4.09816 4.15015 4.19026 4.32326 4.33176 4.36649 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000113 0.003700 0.029903 0.000007 -0.000019 -0.000040 0Fe 2s -0.000251 0.008984 0.063506 0.000010 -0.000032 -0.000115 0Fe 3s -0.002005 0.066836 0.525903 0.000113 -0.000322 -0.000759 0Fe 4s 0.003769 -0.130636 -0.997845 -0.000084 0.000148 0.001553 0Fe 5s -0.007778 -0.108512 3.201450 -0.002740 0.006513 -0.003494 0Fe 6s 0.000684 -0.097715 -0.126035 -0.000006 0.000097 -0.000001 0Fe 1pz -0.000200 0.009327 0.002758 -0.000097 0.000007 -0.000084 0Fe 1px -0.005820 -0.000202 -0.000043 -0.006257 -0.000017 -0.008897 0Fe 1py 0.005004 0.000156 0.000060 0.000129 -0.006585 -0.004713 0Fe 2pz 0.000667 -0.030178 -0.023488 0.000492 -0.000032 0.000376 0Fe 2px 0.018315 0.000649 0.000423 0.031084 0.000112 0.036652 0Fe 2py -0.015764 -0.000535 -0.000372 -0.000595 0.032420 0.019363 0Fe 3pz 0.001005 -0.055658 0.145856 -0.001788 0.000195 -0.000878 0Fe 3px 0.040677 0.001205 -0.002875 -0.105244 -0.000816 -0.045576 0Fe 3py -0.034857 -0.000584 0.001395 0.001609 -0.106601 -0.023380 0Fe 1dz2 -0.004857 -0.149380 0.240910 0.001401 -0.000644 -0.001166 0Fe 1dxz -0.085449 0.005430 -0.008594 0.034607 -0.001421 -0.050130 0Fe 1dyz 0.072778 -0.003422 0.005513 -0.001729 0.030442 -0.027267 0Fe 1dx2y2 -0.077255 -0.001339 -0.000854 -0.000189 -0.077710 0.005475 0Fe 1dxy 0.090929 0.000372 -0.000068 -0.078506 -0.001101 0.005784 0Fe 2dz2 0.010298 0.349177 -0.518531 -0.003382 0.001810 0.001067 0Fe 2dxz 0.181654 -0.012656 0.018460 -0.084193 0.003479 0.038977 0Fe 2dyz -0.154082 0.007711 -0.011579 0.004519 -0.077625 0.021713 0Fe 2dx2y2 0.174236 0.002702 0.001782 0.000489 0.179344 -0.007153 0Fe 2dxy -0.204750 -0.000804 0.000143 0.180311 0.002626 -0.007255 0Fe 3dz2 -0.015635 -0.719863 0.892663 0.007000 -0.002995 0.005199 0Fe 3dxz -0.283971 0.025980 -0.031874 0.193992 -0.007359 0.244349 0Fe 3dyz 0.238215 -0.014583 0.018682 -0.009894 0.195146 0.129298 0Fe 3dx2y2 -0.315930 -0.003541 -0.002599 -0.001660 -0.302056 -0.014571 0Fe 3dxy 0.370044 0.001278 -0.000209 -0.299946 -0.005400 -0.020347 0Fe 4pz -0.018415 1.266920 -2.182526 0.011240 -0.009616 0.001507 0Fe 4px -0.617063 -0.027104 0.045455 0.449328 0.006507 -0.123901 0Fe 4py 0.530055 0.017042 -0.020823 -0.005705 0.441674 -0.071224 0Fe 4dz2 0.003250 -0.146133 0.261118 -0.003767 0.002182 0.001938 0Fe 4dxz 0.060548 0.005437 -0.009379 -0.098933 -0.008159 0.098829 0Fe 4dyz -0.052978 -0.003060 0.004285 -0.005314 -0.102394 0.057557 0Fe 4dx2y2 -0.033961 0.000321 -0.000356 0.003185 -0.299544 0.052498 0Fe 4dxy 0.040088 -0.000029 0.000184 -0.305290 -0.000371 0.094147 0Fe 1f0 0.002837 0.239409 -0.799625 -0.007978 0.004234 -0.023652 0Fe 1f+1 -0.006755 -0.011257 0.039198 -0.154877 0.004115 -0.678016 0Fe 1f-1 -0.010560 0.006027 -0.021728 0.006496 -0.178860 -0.367155 0Fe 1f+2 -0.625638 0.010681 0.000447 0.005840 0.018537 -0.005342 0Fe 1f-2 0.739020 -0.023566 -0.006197 0.014593 0.006840 -0.061519 0Fe 1f+3 -0.004631 0.006267 0.001204 0.000607 0.000714 -0.001795 0Fe 1f-3 0.024600 0.943792 0.298522 0.000335 0.000362 -0.001022 1N 1s 0.000012 0.002102 -0.004404 -0.000001 -0.000031 0.000029 1N 2s 0.000032 0.007310 -0.015667 0.000012 -0.000110 0.000066 1N 3s 0.000967 0.000302 0.048535 -0.000751 0.003500 0.001560 1N 4s -0.005799 -0.156897 0.370084 0.002879 -0.011958 -0.009034 1N 5s 0.003720 1.293920 -2.603690 0.000801 -0.004995 0.004821 1N 1pz 0.000007 -0.036915 0.032613 -0.000274 0.000338 -0.001881 1N 1px -0.001498 0.000864 -0.000944 -0.010656 -0.000108 -0.104736 1N 1py 0.001502 -0.000423 0.000708 0.000900 -0.014547 -0.056486 1N 2pz 0.004100 0.741410 -0.969522 -0.002289 0.007504 0.011502 1N 2px -0.025910 -0.016310 0.021838 0.002909 0.001591 0.162242 1N 2py 0.021948 0.008525 -0.011800 -0.001509 0.008455 0.088066 1N 3pz 0.007464 0.280420 -1.696671 -0.000581 -0.002493 0.004474 1N 3px 0.176583 -0.005486 0.036097 -0.173881 -0.003888 0.218997 1N 3py -0.152108 0.002409 -0.021684 0.001976 -0.164497 0.120222 1N 1dz2 -0.003223 0.097772 -0.212197 -0.002635 0.001939 -0.004735 1N 1dxz -0.065121 -0.003308 0.007873 -0.075157 -0.021677 -0.204783 1N 1dyz 0.057211 0.001593 -0.003015 -0.023738 -0.111872 -0.105377 1N 1dx2y2 0.005934 0.000484 0.000982 0.006312 -1.155254 0.092538 1N 1dxy -0.008694 -0.000231 0.000356 -1.163107 -0.004637 0.133768 1N 2dz2 -0.001782 -0.191049 0.195884 0.006627 -0.008983 0.002804 1N 2dxz 0.009138 0.007154 -0.007677 0.135397 0.010043 0.272922 1N 2dyz -0.008593 -0.003450 0.003048 0.012817 0.163627 0.142647 1N 2dx2y2 0.011756 -0.000130 -0.000321 -0.005907 0.707847 -0.061950 1N 2dxy -0.013447 0.000132 -0.000241 0.714784 0.000743 -0.084250 1N 1f0 0.005536 -0.047847 0.287100 -0.001918 0.002122 0.016889 1N 1f+1 0.074289 0.002103 -0.014102 -0.032542 -0.001865 0.436230 1N 1f-1 -0.065125 -0.001656 0.006491 -0.003931 -0.018056 0.236799 1N 1f+2 -0.013021 0.000246 0.000486 0.001435 -0.045123 -0.015513 1N 1f-2 0.017138 0.000073 -0.000247 -0.044648 0.000494 0.005839 1N 1f+3 -0.000193 -0.000129 0.000153 0.000069 -0.002998 -0.000066 1N 1f-3 0.000534 -0.003931 0.004550 -0.000402 0.001320 0.000135 2O 1s 0.000103 0.011567 -0.026899 -0.000019 0.000009 0.000124 2O 2s 0.000360 0.039429 -0.089509 -0.000084 0.000065 0.000430 2O 3s -0.003448 -0.374901 0.715515 0.001233 -0.002346 -0.004672 2O 4s 0.008529 0.976464 -1.354325 -0.004212 0.011919 0.013923 2O 5s -0.000614 -0.426830 -0.215364 0.002691 -0.000924 -0.001590 2O 1pz -0.001196 -0.101745 0.310661 -0.000190 0.000159 -0.002044 2O 1px -0.000437 0.002385 -0.007097 -0.015136 0.000714 -0.043578 2O 1py 0.000449 -0.001245 0.003797 0.000406 -0.016820 -0.023309 2O 2pz 0.004338 0.473287 -0.776811 -0.000581 0.006687 0.007994 2O 2px -0.023754 -0.010689 0.017000 0.073967 -0.003137 -0.018619 2O 2py 0.020411 0.005884 -0.008940 -0.000585 0.073773 -0.011091 2O 3pz -0.002053 -0.191031 0.164763 0.001774 -0.000311 -0.001678 2O 3px -0.049075 0.004084 -0.003120 0.060519 0.000959 -0.057052 2O 3py 0.042131 -0.001851 0.002310 -0.000752 0.058031 -0.031466 2O 1dz2 0.001082 0.022587 -0.074406 0.000736 -0.000600 0.004254 2O 1dxz 0.015923 -0.001085 0.003398 0.015971 -0.001482 0.141312 2O 1dyz -0.014004 0.000519 -0.002039 -0.001938 0.020340 0.076271 2O 1dx2y2 -0.000787 -0.000005 -0.000011 -0.000190 -0.039756 -0.001531 2O 1dxy 0.001235 -0.000012 0.000053 -0.038992 -0.000719 0.003686 2O 2dz2 -0.001706 0.090499 -0.084433 0.001442 0.001485 -0.002931 2O 2dxz -0.053307 -0.003363 0.002541 0.060669 -0.003355 -0.180728 2O 2dyz 0.046103 0.002181 -0.000814 -0.001500 0.051971 -0.098211 2O 2dx2y2 -0.004740 0.000075 0.000063 -0.000999 -0.088459 0.011694 2O 2dxy 0.004621 -0.000066 0.000043 -0.087359 -0.001705 0.009936 2O 1f0 0.003508 0.007466 0.027628 0.001969 -0.000968 0.009963 2O 1f+1 0.045327 -0.000722 -0.000959 0.032741 -0.002508 0.249840 2O 1f-1 -0.039298 0.000344 -0.000244 -0.002758 0.041482 0.134745 2O 1f+2 0.013340 -0.000073 0.000029 -0.001090 -0.023963 -0.010723 2O 1f-2 -0.014462 0.000025 -0.000041 -0.024699 -0.001753 0.001395 2O 1f+3 0.000110 -0.000034 0.000043 -0.000174 -0.001193 -0.000347 2O 1f-3 -0.000671 -0.000998 0.000866 -0.000419 0.000530 0.000204 3Cl 1s 0.002426 0.002644 0.001999 -0.000020 0.001659 0.000099 3Cl 2s 0.004556 0.005960 0.005671 -0.000030 0.002733 0.000156 3Cl 3s -0.021840 -0.023737 -0.017668 0.000182 -0.015408 -0.000905 3Cl 4s 0.203456 0.198384 0.104235 -0.001998 0.168573 0.008661 3Cl 5s -0.460802 -0.415566 -0.116915 0.005411 -0.479705 -0.003719 3Cl 1pz 0.007726 0.009878 0.009528 -0.000137 0.009352 -0.001358 3Cl 1px -0.002086 -0.000161 -0.000160 -0.001553 -0.000166 0.000093 3Cl 1py 0.025947 0.026609 0.018647 -0.000229 0.016866 0.003048 3Cl 2pz 0.004741 0.003234 0.000058 -0.000067 0.004025 -0.000686 3Cl 2px -0.000364 -0.000055 -0.000004 -0.001135 -0.000070 0.000465 3Cl 2py 0.013336 0.008897 -0.001233 -0.000134 0.011184 0.000698 3Cl 3pz -0.051057 -0.051386 -0.033870 0.000890 -0.056439 0.008178 3Cl 3px 0.009145 0.000849 0.000589 0.012705 0.001004 -0.003056 3Cl 3py -0.158949 -0.139621 -0.057429 0.001567 -0.123011 -0.015081 3Cl 4pz 0.081399 0.070695 0.033724 -0.001870 0.092442 -0.010104 3Cl 4px -0.010807 -0.001164 -0.000636 -0.039826 -0.001836 0.012664 3Cl 4py 0.249701 0.198217 0.027100 -0.002757 0.228420 0.018873 3Cl 5pz 0.082164 0.027934 0.064723 0.002108 0.108004 -0.025959 3Cl 5px 0.012501 -0.000148 -0.001333 0.152731 -0.000086 -0.058898 3Cl 5py 0.146993 0.170221 0.076034 -0.001525 0.089290 0.016181 3Cl 1dz2 -0.020521 -0.037549 -0.000292 0.000861 0.014643 -0.010601 3Cl 1dxz -0.007398 0.000411 -0.001033 0.024858 -0.000662 0.004812 3Cl 1dyz 0.028341 0.042148 0.046246 0.000236 0.020356 -0.002596 3Cl 1dx2y2 -0.048725 -0.048441 -0.054968 -0.000115 -0.017908 -0.008545 3Cl 1dxy -0.005356 -0.000694 -0.000772 0.027863 0.000096 -0.017755 3Cl 2dz2 0.062689 0.094550 -0.013528 -0.002100 -0.005654 0.029703 3Cl 2dxz 0.014833 -0.000799 0.002067 -0.051191 0.001630 -0.008686 3Cl 2dyz -0.104898 -0.107304 -0.077954 -0.000133 -0.090075 0.010570 3Cl 2dx2y2 0.155797 0.133985 0.083503 -0.000578 0.098161 0.025222 3Cl 2dxy 0.007049 0.001745 0.001373 -0.065790 0.000410 0.038290 3Cl 1f0 -0.021120 -0.046393 -0.001835 0.000546 -0.005605 -0.003751 3Cl 1f+1 -0.006483 0.000630 -0.000139 0.007504 -0.000310 0.007494 3Cl 1f-1 -0.023221 -0.011592 -0.005732 0.000927 0.000705 -0.015876 3Cl 1f+2 -0.030125 -0.051975 -0.007212 -0.000128 -0.017463 -0.002797 3Cl 1f-2 -0.024182 0.000051 -0.000956 0.024919 -0.000475 0.007379 3Cl 1f+3 -0.013399 -0.001289 0.000078 0.010309 0.000002 -0.013149 3Cl 1f-3 0.048248 0.019432 0.046034 0.000162 0.026921 0.011708 4Cl 1s 0.001239 0.002629 0.001978 -0.001429 -0.000839 -0.000230 4Cl 2s 0.002322 0.005935 0.005645 -0.002339 -0.001384 -0.000351 4Cl 3s -0.011155 -0.023608 -0.017481 0.013264 0.007790 0.002101 4Cl 4s 0.104109 0.197078 0.102314 -0.145200 -0.085236 -0.020603 4Cl 5s -0.235716 -0.412755 -0.112089 0.414309 0.242816 0.015146 4Cl 1pz 0.003943 0.009815 0.009453 -0.008213 -0.004735 0.002676 4Cl 1px -0.012737 -0.023066 -0.016055 0.012112 0.008089 0.005680 4Cl 1py -0.004452 -0.012986 -0.008997 0.007719 0.002951 0.003348 4Cl 2pz 0.002438 0.003186 -0.000010 -0.003579 -0.002025 0.001368 4Cl 2px -0.006122 -0.007680 0.001196 0.008155 0.005401 0.001419 4Cl 2py -0.003072 -0.004308 0.000695 0.005281 0.001936 0.000848 4Cl 3pz -0.026159 -0.050926 -0.033264 0.049669 0.028487 -0.016154 4Cl 3px 0.075867 0.120850 0.048740 -0.088642 -0.059558 -0.028753 4Cl 3py 0.031297 0.067981 0.027166 -0.057444 -0.020814 -0.016984 4Cl 4pz 0.041787 0.069949 0.032728 -0.081240 -0.046250 0.019883 4Cl 4px -0.117086 -0.171377 -0.021490 0.160884 0.117508 0.037111 4Cl 4py -0.053066 -0.096440 -0.011504 0.114203 0.027004 0.021883 4Cl 5pz 0.042150 0.027746 0.063379 -0.093261 -0.057692 0.049683 4Cl 5px -0.057275 -0.146733 -0.065427 0.105575 -0.025136 0.029593 4Cl 5py -0.051424 -0.084087 -0.035992 -0.030514 0.133934 0.018281 4Cl 1dz2 -0.010645 -0.037428 -0.000168 -0.013036 -0.008411 0.022130 4Cl 1dxz -0.016994 -0.036266 -0.040279 0.021853 -0.001207 -0.003674 4Cl 1dyz 0.000571 -0.021211 -0.021878 -0.002844 0.023715 -0.002090 4Cl 1dx2y2 0.017987 0.024990 0.028348 -0.019761 0.015268 -0.008592 4Cl 1dxy 0.018217 0.041133 0.046662 -0.005400 -0.019671 -0.015437 4Cl 2dz2 0.032422 0.094140 -0.013896 0.006020 0.004976 -0.062287 4Cl 2dxz 0.055545 0.092172 0.067368 -0.081564 -0.019020 0.016312 4Cl 2dyz 0.011455 0.053589 0.036191 -0.014811 -0.060868 0.009007 4Cl 2dx2y2 -0.046704 -0.068858 -0.042847 0.071508 -0.021619 0.026125 4Cl 2dxy -0.064971 -0.113608 -0.070118 0.054112 0.070605 0.046601 4Cl 1f0 -0.011101 -0.046267 -0.001573 0.004779 0.002414 0.008748 4Cl 1f+1 0.006708 0.010311 0.004958 0.003270 -0.002116 -0.029013 4Cl 1f-1 0.013163 0.005186 0.003039 -0.002897 0.006398 -0.016773 4Cl 1f+2 0.033202 0.026223 0.004413 -0.018883 0.013676 -0.003174 4Cl 1f-2 -0.001777 0.044534 0.005390 -0.006096 -0.018662 -0.005539 4Cl 1f+3 0.016309 0.001607 0.000518 -0.005568 0.007947 0.000058 4Cl 1f-3 0.024210 0.018958 0.045730 -0.022126 -0.013977 -0.024298 5Cl 1s -0.003711 0.002624 0.001976 0.001449 -0.000814 0.000131 5Cl 2s -0.006993 0.005926 0.005639 0.002375 -0.001340 0.000198 5Cl 3s 0.033401 -0.023562 -0.017464 -0.013443 0.007564 -0.001204 5Cl 4s -0.310500 0.196625 0.102215 0.147115 -0.082886 0.012065 5Cl 5s 0.701782 -0.411920 -0.111710 -0.419305 0.235601 -0.011875 5Cl 1pz -0.013381 0.010768 0.010104 0.008812 -0.004857 -0.001200 5Cl 1px -0.033639 0.022525 0.015605 0.011923 -0.007731 0.003155 5Cl 1py 0.020052 -0.013035 -0.009047 -0.007828 0.002881 -0.001758 5Cl 2pz -0.007952 0.003497 -0.000082 0.003955 -0.002158 -0.000648 5Cl 2px -0.017247 0.007492 -0.001182 0.008091 -0.005200 0.001075 5Cl 2py 0.010068 -0.004325 0.000697 -0.005354 0.001876 -0.000116 5Cl 3pz 0.087162 -0.055894 -0.035133 -0.053919 0.029705 0.007340 5Cl 3px 0.205847 -0.117974 -0.047232 -0.087609 0.057143 -0.017614 5Cl 3py -0.121639 0.068236 0.027331 0.058234 -0.020222 0.006946 5Cl 4pz -0.138332 0.076989 0.033351 0.088882 -0.049223 -0.008785 5Cl 4px -0.323217 0.167346 0.020114 0.159410 -0.113257 0.027662 5Cl 4py 0.190001 -0.096812 -0.011563 -0.115484 0.025667 -0.001762 5Cl 5pz -0.132959 0.033803 0.065928 0.098773 -0.054297 -0.024350 5Cl 5px -0.191628 0.144909 0.062440 0.101778 0.029584 -0.012720 5Cl 5py 0.107920 -0.084296 -0.036330 0.028121 0.134941 -0.061240 5Cl 1dz2 0.027892 -0.034564 0.002836 0.014722 -0.007723 -0.011537 5Cl 1dxz -0.040965 0.039783 0.041239 0.021715 0.002989 0.000919 5Cl 1dyz 0.025833 -0.023013 -0.023960 0.002130 0.024468 0.003581 5Cl 1dx2y2 -0.035220 0.023078 0.026227 0.018752 0.015610 -0.010808 5Cl 1dxy 0.064015 -0.040197 -0.045880 -0.005995 0.018726 -0.016961 5Cl 2dz2 -0.083881 0.086809 -0.018720 -0.011948 0.005173 0.033032 5Cl 2dxz 0.149642 -0.101202 -0.067654 -0.084358 0.015811 0.002121 5Cl 2dyz -0.090837 0.058567 0.039290 0.018488 -0.063338 -0.008096 5Cl 2dx2y2 0.113858 -0.063793 -0.039416 -0.067825 -0.023800 0.019107 5Cl 2dxy -0.201952 0.111222 0.068932 0.055298 -0.067755 0.044249 5Cl 1f0 0.034710 -0.046919 -0.002108 -0.004484 0.002731 -0.006181 5Cl 1f+1 0.025224 -0.003604 -0.004556 0.004838 0.003330 -0.010739 5Cl 1f-1 -0.012492 0.002107 0.002704 0.002307 0.007342 0.014892 5Cl 1f+2 -0.020819 0.026335 0.004682 0.018582 0.014230 0.007390 5Cl 1f-2 0.048016 -0.045801 -0.008002 -0.007995 0.018697 -0.001638 5Cl 1f+3 -0.003344 -0.000055 0.000251 -0.004347 -0.007544 0.013293 5Cl 1f-3 -0.072069 0.016424 0.045463 0.022219 -0.012940 0.012594 186 187 188 189 190 191 4.36678 4.59021 4.66883 4.66916 4.71188 4.94506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000116 0.017403 -0.001732 -0.000999 0.066740 -0.000069 0Fe 2s -0.000264 0.034127 -0.003593 -0.002074 0.138872 -0.000154 0Fe 3s -0.002073 0.300693 -0.030423 -0.017543 1.172668 -0.001223 0Fe 4s 0.003794 -0.564585 0.044747 0.026238 -1.746577 0.002477 0Fe 5s -0.008857 2.891003 0.074757 0.032870 -2.238478 -0.007853 0Fe 6s 0.000367 0.052808 -0.001972 -0.001403 0.071897 0.000428 0Fe 1pz -0.000264 0.014081 -0.002392 -0.001335 0.089755 0.000005 0Fe 1px -0.004763 -0.000236 -0.001596 -0.000390 -0.001862 0.000006 0Fe 1py 0.008647 0.000142 -0.000455 0.001649 0.001044 0.000007 0Fe 2pz 0.001209 -0.061110 0.012300 0.006821 -0.462211 -0.000043 0Fe 2px 0.019584 0.001016 0.005407 0.001277 0.009540 -0.000022 0Fe 2py -0.035462 -0.000601 0.001601 -0.005680 -0.005352 -0.000031 0Fe 3pz -0.002705 0.174528 -0.039821 -0.022255 1.479153 0.000357 0Fe 3px -0.023914 -0.002961 -0.038482 -0.009609 -0.031515 0.000055 0Fe 3py 0.041987 0.001739 -0.010635 0.039491 0.017280 0.000121 0Fe 1dz2 -0.002743 0.192064 -0.007812 -0.005749 0.220637 -0.000009 0Fe 1dxz -0.027497 -0.006561 -0.086710 -0.021663 -0.010620 0.000128 0Fe 1dyz 0.051019 0.004058 -0.024038 0.087344 0.005021 0.000111 0Fe 1dx2y2 -0.008289 0.000049 -0.008810 0.040655 0.000293 0.000084 0Fe 1dxy 0.002292 0.000116 -0.041615 -0.012951 -0.001340 0.000025 0Fe 2dz2 0.003525 -0.386316 0.021893 0.014744 -0.692427 -0.000131 0Fe 2dxz 0.021939 0.013297 0.159694 0.039363 0.029986 -0.000237 0Fe 2dyz -0.041281 -0.008168 0.045072 -0.161320 -0.015021 -0.000201 0Fe 2dx2y2 0.013003 -0.000078 0.021717 -0.095895 -0.000730 -0.000217 0Fe 2dxy -0.004021 -0.000309 0.097528 0.029401 0.003209 -0.000059 0Fe 3dz2 0.006539 0.647338 -0.001692 -0.007149 -0.272212 0.000307 0Fe 3dxz 0.130612 -0.022916 -0.383654 -0.096816 -0.003091 0.000462 0Fe 3dyz -0.238270 0.013940 -0.104723 0.385505 -0.002431 0.000381 0Fe 3dx2y2 0.011189 0.000048 -0.031756 0.153697 0.000930 0.000397 0Fe 3dxy -0.002752 0.000540 -0.157635 -0.050360 -0.004635 0.000092 0Fe 4pz 0.005039 -2.353577 -0.034283 -0.008578 1.264776 -0.000188 0Fe 4px -0.069481 0.046791 0.616255 0.160190 -0.007737 -0.000609 0Fe 4py 0.137261 -0.027095 0.160116 -0.618304 0.010544 -0.000991 0Fe 4dz2 0.002882 0.335895 0.003507 0.000087 -0.165990 0.001812 0Fe 4dxz 0.050729 -0.011834 -0.081668 -0.017340 0.004284 -0.000067 0Fe 4dyz -0.102611 0.006992 -0.025434 0.084581 -0.003184 0.000095 0Fe 4dx2y2 -0.104428 0.000097 -0.040531 0.161500 0.000722 0.000252 0Fe 4dxy 0.055976 0.000483 -0.161290 -0.044490 -0.004828 0.000182 0Fe 1f0 -0.035617 0.063709 -0.000862 0.002412 0.329654 0.000228 0Fe 1f+1 -0.361606 -0.003134 0.172870 0.045437 -0.010963 -0.000089 0Fe 1f-1 0.672399 0.001629 0.044819 -0.172664 0.008140 -0.000060 0Fe 1f+2 0.063478 -0.000214 -0.008304 0.007331 0.000285 0.000021 0Fe 1f-2 -0.062362 0.000382 -0.004361 0.005024 -0.000719 0.000018 0Fe 1f+3 0.000711 -0.000039 -0.000040 0.000165 0.000142 -0.001190 0Fe 1f-3 -0.002016 -0.012826 -0.000579 -0.000634 0.016613 0.000402 1N 1s 0.000013 0.012544 -0.000274 -0.000185 0.011229 0.000015 1N 2s 0.000014 0.048967 -0.001632 -0.001010 0.066484 0.000041 1N 3s 0.003127 -1.354969 0.088371 0.051548 -3.511111 -0.001171 1N 4s -0.014734 5.717077 -0.333538 -0.195951 13.355301 0.003706 1N 5s 0.009846 -2.502160 -0.061977 -0.028148 1.904426 -0.001665 1N 1pz -0.002579 0.139522 0.000290 -0.000963 -0.052325 -0.000034 1N 1px -0.056591 -0.003112 -0.090428 -0.023573 -0.001770 0.000098 1N 1py 0.104437 0.001902 -0.023652 0.090304 0.000147 0.000099 1N 2pz 0.017327 -3.880810 0.254220 0.152538 -9.699522 -0.002544 1N 2px 0.087978 0.086061 0.564677 0.145598 0.234243 -0.000590 1N 2py -0.162688 -0.047015 0.152289 -0.568468 -0.119344 -0.000682 1N 3pz 0.009705 -2.580033 -0.069937 -0.033871 1.861484 0.003153 1N 3px 0.118638 0.055967 -0.322561 -0.083446 -0.049013 0.000204 1N 3py -0.224313 -0.029702 -0.085466 0.325043 0.023934 0.000437 1N 1dz2 -0.007155 0.804540 0.046374 0.035848 -0.451675 -0.000184 1N 1dxz -0.113965 -0.032796 0.981706 0.258641 0.045686 -0.000889 1N 1dyz 0.200880 0.015050 0.255308 -0.981413 -0.016623 -0.000913 1N 1dx2y2 -0.173288 0.000459 -0.049333 0.114904 -0.000898 0.000542 1N 1dxy 0.074728 0.000277 -0.100848 -0.003720 -0.002334 0.000133 1N 2dz2 0.003852 1.098737 -0.221825 -0.142645 6.678068 0.001804 1N 2dxz 0.148234 -0.040497 -1.485905 -0.387884 -0.300769 0.001607 1N 2dyz -0.266881 0.024884 -0.392953 1.490514 0.147920 0.001697 1N 2dx2y2 0.108728 0.000194 0.060310 -0.104822 0.002921 -0.000398 1N 2dxy -0.043316 -0.001046 0.085399 -0.012551 -0.001041 -0.000129 1N 1f0 0.025209 -0.034101 0.065586 0.049169 -1.199256 -0.000688 1N 1f+1 0.235472 0.000816 0.737134 0.190935 0.089152 -0.001145 1N 1f-1 -0.437534 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-0.105166 0.001350 2O 3pz -0.002251 -0.669498 0.006225 0.005486 -0.331164 0.000722 2O 3px -0.031069 0.015783 0.028308 0.007109 0.007693 -0.000193 2O 3py 0.058907 -0.008109 0.007455 -0.028694 -0.004030 -0.000196 2O 1dz2 0.006264 0.204979 0.002126 0.001223 -0.000269 0.000155 2O 1dxz 0.075961 -0.007884 0.045947 0.012183 0.002272 0.000228 2O 1dyz -0.140694 0.004091 0.011891 -0.045890 -0.000530 0.000214 2O 1dx2y2 -0.005209 0.000085 -0.002722 0.007336 -0.000052 -0.000295 2O 1dxy 0.006435 -0.000047 -0.006636 -0.000680 -0.000176 -0.000080 2O 2dz2 -0.004366 -1.421197 0.049905 0.021395 -2.994055 -0.000820 2O 2dxz -0.098907 0.056418 -0.746486 -0.195612 0.094375 0.000874 2O 2dyz 0.183057 -0.027951 -0.193898 0.744845 -0.055846 0.000801 2O 2dx2y2 -0.012764 -0.000482 0.017636 0.001790 -0.000542 0.000125 2O 2dxy 0.000539 0.000674 -0.010559 -0.020695 0.000825 0.000040 2O 1f0 0.014699 0.428398 0.005771 0.000960 -0.325522 -0.000162 2O 1f+1 0.134131 -0.023257 -0.073172 -0.018689 0.017213 0.000633 2O 1f-1 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-0.022603 0.002944 0.011483 -0.000044 4Cl 1f+3 0.015302 -0.000146 -0.005955 -0.019519 -0.000005 -0.000019 4Cl 1f-3 0.000462 0.005460 0.011598 -0.003602 0.018267 -0.000032 5Cl 1s 0.000167 -0.000010 0.001094 0.001088 0.000400 -0.000020 5Cl 2s 0.000242 -0.000071 0.003379 0.003361 0.000826 -0.000117 5Cl 3s -0.001522 0.000235 -0.010450 -0.010391 -0.003634 0.000212 5Cl 4s 0.014823 -0.014556 0.092803 0.092113 0.019200 -0.001682 5Cl 5s -0.005576 0.060436 -0.245385 -0.242965 -0.001166 0.003038 5Cl 1pz -0.002263 0.006764 0.010569 0.010458 0.000382 0.000096 5Cl 1px 0.004658 -0.000964 0.006102 0.005741 0.004536 -0.000110 5Cl 1py -0.002791 0.000552 -0.003152 -0.003716 -0.002630 -0.000092 5Cl 2pz -0.001176 0.000287 0.001215 0.001188 -0.000752 0.000003 5Cl 2px 0.000977 -0.001467 0.001054 0.000896 0.001016 0.000018 5Cl 2py -0.000905 0.000852 -0.000420 -0.000701 -0.000589 0.000005 5Cl 3pz 0.013772 -0.029288 -0.049893 -0.049280 0.003839 -0.000462 5Cl 3px -0.022444 0.013176 -0.031311 -0.029272 -0.022097 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2.010483 -0.000180 -0.000940 -0.000104 -0.000271 2O 1pz 0.000334 0.152066 0.000004 -0.000070 -0.000014 -0.000007 2O 1px -0.000282 -0.003680 -0.000054 0.000605 -0.000099 -0.000303 2O 1py 0.000332 0.001879 0.000593 -0.000013 0.000289 -0.000056 2O 2pz -0.003843 2.472271 0.000316 -0.002074 -0.000105 -0.000037 2O 2px 0.001297 -0.054634 0.000267 -0.003456 0.000342 0.001486 2O 2py -0.001499 0.029029 -0.003461 -0.000108 -0.001465 0.000183 2O 3pz -0.000949 0.798898 -0.000079 -0.000321 -0.000095 -0.000145 2O 3px -0.000123 -0.018249 -0.000002 0.006114 -0.000329 -0.003858 2O 3py 0.000164 0.009535 0.005949 -0.000022 0.003826 -0.000142 2O 1dz2 -0.000151 -0.463499 0.000041 0.000277 0.000291 0.000268 2O 1dxz 0.000211 0.018893 0.005784 -0.001022 0.026990 0.007629 2O 1dyz -0.000248 -0.009705 0.004875 0.005628 0.019961 -0.024871 2O 1dx2y2 -0.000077 -0.000153 0.247787 0.000417 1.143632 0.003196 2O 1dxy 0.000348 0.000371 -0.000503 0.245169 0.002945 -1.144421 2O 2dz2 -0.001007 1.205386 0.000156 -0.001004 -0.000210 -0.000213 2O 2dxz 0.000753 -0.046810 0.000696 -0.002150 -0.015553 -0.005310 2O 2dyz -0.000879 0.024690 -0.001560 0.000489 -0.010781 0.014666 2O 2dx2y2 0.000027 0.000381 0.027245 0.000094 -0.667272 -0.001849 2O 2dxy -0.000154 -0.000524 -0.000010 0.028797 -0.001731 0.667225 2O 1f0 -0.000272 -0.061235 0.000702 -0.000977 -0.000215 -0.000386 2O 1f+1 -0.000114 0.004438 0.034590 -0.017908 -0.008432 -0.007104 2O 1f-1 0.000560 -0.001956 0.018419 0.034604 -0.002036 0.008813 2O 1f+2 0.007147 -0.000127 0.971512 0.001811 -0.243749 -0.000571 2O 1f-2 0.029970 0.000742 -0.001831 0.971629 -0.000732 0.241306 2O 1f+3 -0.657832 -0.000032 0.026347 0.014166 -0.006886 0.003343 2O 1f-3 -0.745639 0.000308 -0.014004 0.026716 0.003618 0.006374 3Cl 1s 0.000025 -0.000062 0.000218 0.000001 0.000107 0.000001 3Cl 2s 0.000141 -0.000761 0.000632 0.000005 0.000139 0.000003 3Cl 3s -0.000261 0.000840 -0.002285 -0.000007 -0.001125 -0.000010 3Cl 4s 0.002097 -0.010267 0.027547 0.000060 0.016525 0.000131 3Cl 5s -0.003873 0.015399 -0.053868 -0.000175 -0.050299 -0.000409 3Cl 1pz -0.000102 -0.001695 0.001855 0.000038 0.002242 0.000007 3Cl 1px 0.000116 0.000040 -0.000026 0.001813 -0.000033 -0.000827 3Cl 1py 0.000069 0.001050 0.003457 -0.000000 0.002720 0.000018 3Cl 2pz -0.000004 0.000477 -0.000293 -0.000009 -0.001035 -0.000002 3Cl 2px -0.000012 -0.000010 0.000005 -0.000406 0.000015 0.000516 3Cl 2py -0.000013 0.000347 -0.000080 -0.000002 -0.000900 -0.000007 3Cl 3pz 0.000496 0.006219 -0.008038 -0.000148 -0.007638 -0.000035 3Cl 3px -0.000469 -0.000150 0.000107 -0.007177 0.000118 0.001971 3Cl 3py -0.000243 -0.005928 -0.017543 0.000013 -0.011398 -0.000070 3Cl 4pz -0.001093 -0.010227 0.014196 0.000282 0.016022 0.000104 3Cl 4px 0.000850 0.000252 -0.000183 0.014184 -0.000260 -0.002579 3Cl 4py 0.000224 0.009005 0.032188 -0.000022 0.025137 0.000151 3Cl 5pz 0.002185 -0.010286 0.007261 -0.000480 0.002568 -0.000177 3Cl 5px -0.000725 0.000090 -0.000159 -0.028037 0.000037 -0.005167 3Cl 5py 0.001663 -0.024402 0.029684 0.000069 0.011812 0.000115 3Cl 1dz2 0.000004 -0.005933 -0.002173 0.000015 -0.000097 -0.000075 3Cl 1dxz -0.000062 0.000253 -0.000019 -0.000023 -0.000013 -0.002115 3Cl 1dyz 0.000573 -0.003603 0.006484 -0.000001 0.001223 -0.000035 3Cl 1dx2y2 -0.000203 0.001325 -0.005332 0.000001 -0.001794 0.000030 3Cl 1dxy -0.000087 0.000058 -0.000113 -0.000544 0.000010 -0.002310 3Cl 2dz2 0.000126 0.015405 0.010385 -0.000047 0.002430 0.000186 3Cl 2dxz 0.000083 -0.000614 0.000080 -0.000008 0.000087 0.005080 3Cl 2dyz -0.001199 0.012877 -0.022975 -0.000012 -0.009493 0.000059 3Cl 2dx2y2 0.000541 -0.002342 0.024240 -0.000021 0.011440 -0.000031 3Cl 2dxy 0.000147 -0.000229 0.000371 0.000488 0.000077 0.006328 3Cl 1f0 -0.000137 -0.003567 -0.004135 0.000019 -0.001283 -0.000028 3Cl 1f+1 0.000014 0.000070 -0.000013 0.000207 -0.000017 -0.000348 3Cl 1f-1 0.000000 -0.008960 0.000691 0.000175 0.000575 -0.000077 3Cl 1f+2 -0.000147 -0.003126 -0.006851 -0.000117 -0.002620 0.000042 3Cl 1f-2 0.000015 0.000186 -0.000127 0.005001 -0.000053 -0.003195 3Cl 1f+3 -0.000019 -0.000055 -0.000120 0.005607 -0.000029 -0.002742 3Cl 1f-3 0.000014 0.005478 0.005863 0.000078 0.002820 -0.000058 4Cl 1s 0.000024 -0.000061 -0.000110 -0.000192 -0.000054 0.000092 4Cl 2s 0.000135 -0.000765 -0.000320 -0.000558 -0.000070 0.000117 4Cl 3s -0.000248 0.000832 0.001150 0.002008 0.000566 -0.000964 4Cl 4s 0.001992 -0.010133 -0.013850 -0.024198 -0.008312 0.014164 4Cl 5s -0.003592 0.014942 0.027121 0.047564 0.025260 -0.043044 4Cl 1pz -0.000117 -0.001690 -0.000959 -0.001616 -0.001139 0.001921 4Cl 1px -0.000113 -0.000911 0.000730 0.003099 0.000845 -0.002252 4Cl 1py 0.000068 -0.000561 0.002210 0.000697 0.001274 -0.000770 4Cl 2pz -0.000002 0.000484 0.000153 0.000257 0.000529 -0.000888 4Cl 2px 0.000015 -0.000312 0.000138 -0.000167 -0.000177 0.000811 4Cl 2py -0.000004 -0.000169 -0.000321 0.000145 -0.000599 0.000146 4Cl 3pz 0.000555 0.006157 0.004143 0.006992 0.003862 -0.006541 4Cl 3px 0.000431 0.005197 -0.004566 -0.015197 -0.004173 0.009040 4Cl 3py -0.000296 0.003123 -0.009714 -0.004434 -0.004242 0.003902 4Cl 4pz -0.001180 -0.010122 -0.007342 -0.012325 -0.008073 0.013739 4Cl 4px -0.000590 -0.007971 0.007922 0.028165 0.009964 -0.019479 4Cl 4py 0.000638 -0.004793 0.018622 0.007718 0.008023 -0.009382 4Cl 5pz 0.002118 -0.009977 -0.003182 -0.006869 -0.001407 0.002123 4Cl 5px -0.001057 0.021268 0.025176 0.015481 0.002828 -0.010099 4Cl 5py -0.001404 0.011925 -0.013905 0.024986 0.006987 -0.002813 4Cl 1dz2 -0.000017 -0.005915 0.001089 0.001842 -0.000024 -0.000128 4Cl 1dxz -0.000431 0.003219 0.002846 0.004938 -0.000348 -0.001448 4Cl 1dyz -0.000335 0.001559 0.001546 0.002822 0.001915 0.000438 4Cl 1dx2y2 0.000046 -0.000737 -0.001857 -0.002196 0.001263 0.001782 4Cl 1dxy 0.000216 -0.001102 -0.002012 -0.004104 -0.001827 0.000727 4Cl 2dz2 0.000189 0.015363 -0.005206 -0.008946 -0.001060 0.002200 4Cl 2dxz 0.000912 -0.011327 -0.010041 -0.017521 -0.002054 0.008378 4Cl 2dyz 0.000654 -0.005795 -0.005606 -0.009948 -0.006212 0.001705 4Cl 2dx2y2 -0.000200 0.001381 0.006792 0.010760 -0.001750 -0.007795 4Cl 2dxy -0.000539 0.001821 0.010102 0.018233 0.007797 -0.006791 4Cl 1f0 -0.000133 -0.003589 0.002058 0.003607 0.000624 -0.001118 4Cl 1f+1 0.000044 0.007791 0.000333 0.000524 0.000172 -0.000476 4Cl 1f-1 0.000014 0.004378 0.000378 0.000162 0.000439 -0.000049 4Cl 1f+2 0.000063 0.001429 0.001842 -0.005260 0.001658 0.002575 4Cl 1f-2 0.000116 0.002804 -0.005178 -0.003779 -0.002564 0.001071 4Cl 1f+3 0.000027 0.000111 0.004718 -0.002962 0.002331 0.001447 4Cl 1f-3 0.000033 0.005477 -0.003067 -0.005049 -0.001508 0.002381 5Cl 1s 0.000022 -0.000063 -0.000108 0.000192 -0.000053 -0.000092 5Cl 2s 0.000127 -0.000775 -0.000314 0.000559 -0.000074 -0.000122 5Cl 3s -0.000227 0.000853 0.001134 -0.002007 0.000563 0.000974 5Cl 4s 0.001808 -0.010330 -0.013683 0.024204 -0.008239 -0.014296 5Cl 5s -0.003144 0.015425 0.026775 -0.047553 0.025033 0.043444 5Cl 1pz -0.000134 -0.001674 -0.000983 0.001741 -0.001167 -0.002034 5Cl 1px -0.000011 0.000962 -0.000663 0.003016 -0.000774 -0.002170 5Cl 1py -0.000128 -0.000552 0.002199 -0.000712 0.001271 0.000795 5Cl 2pz -0.000002 0.000506 0.000146 -0.000262 0.000535 0.000932 5Cl 2px -0.000002 0.000297 -0.000148 -0.000154 0.000148 0.000772 5Cl 2py 0.000015 -0.000175 -0.000317 -0.000143 -0.000600 -0.000157 5Cl 3pz 0.000629 0.006010 0.004308 -0.007615 0.004002 0.006979 5Cl 3px 0.000072 -0.005386 0.004274 -0.014845 0.003909 0.008766 5Cl 3py 0.000508 0.003103 -0.009678 0.004501 -0.004215 -0.003988 5Cl 4pz -0.001289 -0.009881 -0.007631 0.013485 -0.008412 -0.014679 5Cl 4px -0.000309 0.008274 -0.007398 0.027546 -0.009412 -0.018914 5Cl 4py -0.000818 -0.004745 0.018561 -0.007855 0.007960 0.009562 5Cl 5pz 0.002052 -0.011151 -0.004154 0.007503 -0.001517 -0.002507 5Cl 5px 0.001603 -0.020868 -0.024959 0.015193 -0.002688 -0.010113 5Cl 5py -0.000055 0.011962 -0.013930 -0.024938 0.007023 0.002852 5Cl 1dz2 -0.000015 -0.006194 0.000865 -0.001472 -0.000000 0.000013 5Cl 1dxz 0.000450 -0.002858 -0.002965 0.005130 0.000407 -0.001519 5Cl 1dyz -0.000184 0.001667 0.001620 -0.003017 0.002008 -0.000371 5Cl 1dx2y2 0.000164 -0.000608 -0.001711 0.001960 0.001283 -0.001710 5Cl 1dxy -0.000128 0.001031 0.001922 -0.003989 0.001728 0.000761 5Cl 2dz2 0.000205 0.016307 -0.004400 0.007630 -0.000870 -0.001560 5Cl 2dxz -0.000886 0.010363 0.010571 -0.018524 0.001987 0.008842 5Cl 2dyz 0.000406 -0.006032 -0.006004 0.010790 -0.006561 -0.002113 5Cl 2dx2y2 -0.000373 0.000932 0.006243 -0.009893 -0.001980 0.007381 5Cl 2dxy 0.000393 -0.001560 -0.009781 0.017858 -0.007438 -0.006806 5Cl 1f0 -0.000123 -0.004361 0.002003 -0.003510 0.000604 0.001057 5Cl 1f+1 -0.000100 -0.007303 -0.000421 0.001251 -0.000137 -0.000789 5Cl 1f-1 0.000048 0.004236 0.000739 -0.000434 0.000630 0.000144 5Cl 1f+2 0.000034 0.001915 0.002161 0.005301 0.001829 -0.002574 5Cl 1f-2 -0.000093 -0.003351 0.005264 -0.004059 0.002591 0.001241 5Cl 1f+3 -0.000001 0.000037 -0.004642 -0.002628 -0.002263 0.001253 5Cl 1f-3 0.000051 0.005325 -0.002718 0.004869 -0.001311 -0.002336 198 199 200 201 202 203 6.25735 6.25738 6.75320 6.75322 7.00677 7.03309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.000102 -0.000051 -0.000021 0.000026 -0.004733 -0.005656 0Fe 2s 0.000211 -0.000106 -0.000043 0.000053 -0.006876 0.004915 0Fe 3s 0.001797 -0.000900 -0.000370 0.000454 -0.078875 -0.075444 0Fe 4s -0.002776 0.001381 0.000559 -0.000705 0.113533 -0.100778 0Fe 5s 0.003256 -0.001723 -0.000729 0.000894 -0.712604 1.982341 0Fe 6s 0.000032 0.000157 -0.000070 0.000154 0.055246 0.058722 0Fe 1pz -0.000046 0.000131 0.000035 0.000001 -0.010013 -0.032133 0Fe 1px -0.011724 0.003662 0.001816 -0.002714 0.000193 0.000702 0Fe 1py -0.003669 -0.011724 -0.002711 -0.001822 -0.000111 -0.000391 0Fe 2pz 0.000106 -0.000533 -0.000086 -0.000055 0.046483 0.155942 0Fe 2px 0.051854 -0.016202 -0.006972 0.010425 -0.000897 -0.003407 0Fe 2py 0.016225 0.051857 0.010412 0.006999 0.000514 0.001895 0Fe 3pz 0.000358 0.000793 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-0.095609 -0.064567 -0.002117 0.008888 0Fe 3dx2y2 -0.014611 -0.043638 -0.013706 -0.006520 0.000076 -0.000107 0Fe 3dxy -0.043161 0.013174 0.011766 -0.013297 -0.000048 -0.000065 0Fe 4pz 0.000416 -0.002428 -0.002509 0.000917 0.470988 -1.699218 0Fe 4px 0.211094 -0.066234 -0.090646 0.135623 -0.009350 0.035305 0Fe 4py 0.065860 0.211216 0.135620 0.091194 0.005171 -0.018956 0Fe 4dz2 -0.004182 0.004742 0.001558 -0.000714 -0.073572 0.289853 0Fe 4dxz -0.153565 0.047043 0.024313 -0.037574 0.002767 -0.010508 0Fe 4dyz -0.049125 -0.154007 -0.037441 -0.025988 -0.001473 0.005763 0Fe 4dx2y2 -0.007729 -0.034685 -0.025701 -0.016494 0.000037 -0.000188 0Fe 4dxy -0.036195 0.014899 0.018332 -0.025651 0.000005 -0.000017 0Fe 1f0 -0.003180 0.003629 0.001374 -0.000573 -0.069465 -0.205906 0Fe 1f+1 -0.089143 0.027627 0.016911 -0.025237 0.003514 0.010686 0Fe 1f-1 -0.028149 -0.089242 -0.025222 -0.016929 -0.001988 -0.005905 0Fe 1f+2 0.001715 -0.004739 0.000022 0.001206 -0.000052 -0.000206 0Fe 1f-2 -0.006171 0.005194 0.001050 0.000205 0.000091 0.000328 0Fe 1f+3 -0.000091 -0.000072 0.000013 0.000017 -0.000011 -0.000036 0Fe 1f-3 -0.000144 0.000167 0.000027 0.000002 -0.001098 -0.004247 1N 1s 0.000023 -0.000012 0.000023 -0.000030 0.023366 -0.068762 1N 2s 0.000087 -0.000045 -0.000007 -0.000016 0.090607 -0.124230 1N 3s -0.003134 0.001535 0.001993 -0.002027 -0.511965 -0.509898 1N 4s 0.010909 -0.005290 -0.008018 0.009067 -1.675296 6.632876 1N 5s -0.003740 0.001442 0.001990 -0.002074 -0.582378 -1.913378 1N 1pz -0.001436 0.001285 0.001553 -0.000965 0.578269 -0.231899 1N 1px -0.055149 0.017232 0.039994 -0.059642 -0.012856 0.005427 1N 1py -0.017261 -0.055143 -0.059638 -0.040024 0.006814 -0.002756 1N 2pz -0.003618 0.000092 -0.018223 0.006349 0.951660 -6.016859 1N 2px 0.148581 -0.046466 -0.605450 0.902807 -0.022279 0.133219 1N 2py 0.046357 0.148455 0.902713 0.605646 0.011608 -0.071068 1N 3pz -0.009031 0.008072 0.005194 -0.002893 1.123457 -1.397951 1N 3px -0.352441 0.110123 0.124464 -0.185849 -0.024592 0.029579 1N 3py -0.110370 -0.352524 -0.185828 -0.124825 0.013243 -0.016395 1N 1dz2 -0.006272 0.006393 0.013770 -0.006998 -0.299935 1.133661 1N 1dxz -0.195976 0.061018 0.206497 -0.308252 0.012010 -0.043291 1N 1dyz -0.061576 -0.196080 -0.308196 -0.207016 -0.006301 0.023218 1N 1dx2y2 0.002672 -0.006740 -0.005040 0.006778 -0.000104 0.000271 1N 1dxy -0.008610 0.007602 0.012071 -0.003009 0.000136 -0.000484 1N 2dz2 0.006132 -0.003702 0.034981 -0.017016 -0.111220 1.861950 1N 2dxz 0.042703 -0.013007 0.551320 -0.822263 0.004928 -0.072439 1N 2dyz 0.013830 0.042885 -0.822264 -0.551793 -0.002484 0.038209 1N 2dx2y2 0.002975 0.012240 0.004133 0.029368 -0.000056 0.000695 1N 2dxy 0.012613 -0.005224 0.020398 0.009276 0.000081 -0.000898 1N 1f0 0.019555 -0.019956 -0.047737 0.025171 -0.361514 -1.015676 1N 1f+1 0.433995 -0.135237 -0.496229 0.741094 0.019009 0.054345 1N 1f-1 0.136315 0.434320 0.741065 0.498015 -0.010249 -0.029265 1N 1f+2 -0.016903 0.000202 0.005054 -0.034715 -0.000232 -0.000626 1N 1f-2 0.006924 -0.018868 -0.036466 -0.002411 0.000369 0.001005 1N 1f+3 -0.000167 -0.000096 -0.000107 -0.000596 0.000048 -0.000031 1N 1f-3 0.000264 -0.000272 -0.000433 0.000316 -0.000242 0.000105 2O 1s -0.000041 0.000021 0.000009 -0.000017 0.022914 -0.014498 2O 2s -0.000150 0.000074 0.000062 -0.000089 0.073323 -0.080702 2O 3s 0.002665 -0.001262 -0.001962 0.002352 -0.765545 2.036831 2O 4s -0.010415 0.004852 0.008849 -0.009877 0.893192 -7.331738 2O 5s -0.001339 0.001007 -0.000527 0.000319 2.507744 -1.529144 2O 1pz 0.001276 -0.000998 -0.005084 0.002954 -0.505319 0.433942 2O 1px 0.037122 -0.011600 -0.122329 0.182422 0.011156 -0.009885 2O 1py 0.011629 0.037135 0.182421 0.122424 -0.005923 0.005162 2O 2pz -0.011397 0.007785 0.030442 -0.019808 1.501917 -5.515245 2O 2px -0.237981 0.074367 0.617563 -0.920979 -0.032801 0.124553 2O 2py -0.074610 -0.238147 -0.921051 -0.618215 0.017508 -0.065497 2O 3pz 0.004573 -0.004583 0.000406 -0.000194 0.987279 -0.458327 2O 3px 0.252128 -0.078810 0.017826 -0.026472 -0.022256 0.010896 2O 3py 0.078897 0.252134 -0.026496 -0.017723 0.011697 -0.005520 2O 1dz2 -0.034258 0.034202 -0.018530 0.009581 -1.090442 -0.418521 2O 1dxz -1.038818 0.324606 -0.283395 0.422798 0.042099 0.015974 2O 1dyz -0.325265 -1.039121 0.422808 0.283852 -0.022226 -0.008530 2O 1dx2y2 0.030763 0.011814 0.002372 -0.012378 -0.000343 -0.000089 2O 1dxy 0.001636 0.024258 -0.013555 -0.000384 0.000515 0.000190 2O 2dz2 0.011466 -0.012527 0.054771 -0.030493 1.526889 -2.046290 2O 2dxz 0.410332 -0.128280 0.770244 -1.149250 -0.058316 0.080839 2O 2dyz 0.128353 0.410349 -1.149313 -0.771754 0.030968 -0.042237 2O 2dx2y2 -0.013034 -0.006699 -0.004807 0.034305 0.000468 -0.000699 2O 2dxy -0.002645 -0.008770 0.035712 0.002581 -0.000693 0.000967 2O 1f0 -0.014620 0.014512 0.064185 -0.034973 0.634413 -1.046860 2O 1f+1 -0.308693 0.096233 0.647172 -0.966471 -0.033933 0.058846 2O 1f-1 -0.096916 -0.308917 -0.966499 -0.649550 0.018114 -0.030601 2O 1f+2 0.012366 0.001439 -0.005522 0.046063 0.000433 -0.000778 2O 1f-2 -0.003231 0.013292 0.046926 0.004270 -0.000618 0.001116 2O 1f+3 -0.000244 0.000223 0.000242 0.000676 -0.000037 -0.000047 2O 1f-3 -0.000015 0.000580 0.000666 -0.000300 -0.000002 -0.000034 3Cl 1s 0.000040 0.000127 0.000065 0.000044 -0.000011 -0.000041 3Cl 2s -0.000097 -0.000286 -0.000063 -0.000041 -0.000049 0.000685 3Cl 3s -0.000360 -0.001168 -0.000599 -0.000408 0.000108 0.000063 3Cl 4s 0.006333 0.020576 0.007368 0.005007 0.001456 -0.005637 3Cl 5s -0.018107 -0.058753 -0.033676 -0.022818 -0.011634 0.041290 3Cl 1pz 0.000449 0.001568 0.003506 0.002362 -0.000214 0.011068 3Cl 1px -0.002304 0.000696 0.000356 -0.000678 0.000003 -0.000238 3Cl 1py 0.001743 0.005527 0.002071 0.001408 -0.000507 -0.004780 3Cl 2pz -0.000186 -0.000673 -0.002823 -0.001901 0.000419 -0.011229 3Cl 2px 0.001510 -0.000463 -0.000326 0.000602 -0.000006 0.000240 3Cl 2py -0.000896 -0.002823 -0.001755 -0.001192 0.000745 0.003716 3Cl 3pz -0.001782 -0.006088 -0.007403 -0.004992 -0.001007 -0.013956 3Cl 3px 0.006021 -0.001783 -0.000616 0.001234 0.000017 0.000313 3Cl 3py -0.005941 -0.018959 -0.003989 -0.002714 -0.001201 0.012695 3Cl 4pz 0.003579 0.012460 0.015503 0.010422 0.003407 0.036827 3Cl 4px -0.014893 0.004464 0.002239 -0.004002 -0.000053 -0.000830 3Cl 4py 0.013574 0.043409 0.011572 0.007859 0.005834 -0.034394 3Cl 5pz 0.017368 0.052895 0.017876 0.012358 -0.012851 -0.003318 3Cl 5px 0.028384 -0.010008 -0.006781 0.009456 0.000211 0.000018 3Cl 5py 0.003785 0.012859 0.001392 0.000887 -0.006021 -0.014073 3Cl 1dz2 -0.000660 -0.001608 0.001866 0.001150 -0.003202 0.015181 3Cl 1dxz -0.004462 0.001383 0.001462 -0.002159 0.000174 -0.000456 3Cl 1dyz 0.002405 0.007355 0.005958 0.004083 -0.004577 0.009193 3Cl 1dx2y2 -0.001389 -0.004773 0.002152 0.001527 0.003107 0.003689 3Cl 1dxy 0.002192 -0.000830 -0.001204 0.001530 0.000068 -0.000201 3Cl 2dz2 0.001999 0.005340 -0.008971 -0.005820 0.008070 -0.046786 3Cl 2dxz 0.010466 -0.003070 -0.003099 0.004893 -0.000366 0.001206 3Cl 2dyz -0.009279 -0.028980 -0.018946 -0.012955 0.009632 -0.022364 3Cl 2dx2y2 0.006802 0.022689 -0.005453 -0.003846 -0.004281 -0.021361 3Cl 2dxy -0.004592 0.001987 0.003150 -0.003852 -0.000149 0.000542 3Cl 1f0 -0.001128 -0.003767 -0.003069 -0.002169 0.000142 0.003851 3Cl 1f+1 0.000987 -0.000178 0.000898 -0.001211 0.000012 -0.000024 3Cl 1f-1 -0.001617 -0.004886 0.007733 0.005104 -0.000700 0.014641 3Cl 1f+2 -0.000570 -0.001825 -0.003678 -0.002540 0.000550 0.004459 3Cl 1f-2 -0.001879 0.000613 0.001483 -0.002499 0.000074 -0.000434 3Cl 1f+3 -0.001320 0.000388 -0.001866 0.002528 0.000001 0.000108 3Cl 1f-3 0.001660 0.005365 -0.003434 -0.002417 -0.002032 -0.003008 4Cl 1s -0.000130 -0.000028 0.000005 -0.000078 -0.000011 -0.000042 4Cl 2s 0.000288 0.000069 -0.000005 0.000072 -0.000047 0.000697 4Cl 3s 0.001198 0.000259 -0.000047 0.000723 0.000104 0.000071 4Cl 4s -0.021080 -0.004570 0.000577 -0.008877 0.001508 -0.005755 4Cl 5s 0.060047 0.013047 -0.002689 0.040503 -0.011759 0.041943 4Cl 1pz -0.001601 -0.000310 0.000290 -0.004242 -0.000216 0.011064 4Cl 1px 0.004651 0.002261 0.000230 0.002232 0.000425 0.004090 4Cl 1py 0.003241 -0.001423 -0.000734 0.001125 0.000243 0.002597 4Cl 2pz 0.000689 0.000125 -0.000235 0.003426 0.000421 -0.011239 4Cl 2px -0.002337 -0.001329 -0.000212 -0.001892 -0.000635 -0.003158 4Cl 2py -0.001724 0.001022 0.000656 -0.000956 -0.000359 -0.002063 4Cl 3pz 0.006208 0.001245 -0.000610 0.008907 -0.001003 -0.013877 4Cl 3px -0.016178 -0.006767 -0.000397 -0.004292 0.001081 -0.010988 4Cl 3py -0.010731 0.003212 0.001317 -0.002149 0.000595 -0.006634 4Cl 4pz -0.012678 -0.002477 0.001305 -0.018619 0.003384 0.036636 4Cl 4px 0.036900 0.016045 0.001447 0.012411 -0.005166 0.029787 4Cl 4py 0.024811 -0.008344 -0.004359 0.006330 -0.002887 0.017955 4Cl 5pz -0.054224 -0.012751 0.001221 -0.021754 -0.012720 -0.003540 4Cl 5px 0.015176 -0.012110 -0.005864 0.001176 0.005333 0.012286 4Cl 5py 0.000030 0.026663 0.009974 0.001159 0.002788 0.007066 4Cl 1dz2 0.001639 0.000522 0.000240 -0.002231 -0.003191 0.015228 4Cl 1dxz 0.006044 0.003796 0.000923 0.006366 0.004042 -0.008163 4Cl 1dyz 0.004616 -0.003096 -0.002487 0.003436 0.002119 -0.004150 4Cl 1dx2y2 -0.003007 0.001451 0.001614 0.001325 -0.001628 -0.001710 4Cl 1dxy -0.003881 -0.001978 -0.001085 0.002287 -0.002636 -0.003285 4Cl 2dz2 -0.005452 -0.001550 -0.000925 0.010759 0.008057 -0.046862 4Cl 2dxz -0.024673 -0.011165 -0.001655 -0.020174 -0.008493 0.019805 4Cl 2dyz -0.016637 0.005937 0.005722 -0.010888 -0.004450 0.009960 4Cl 2dx2y2 0.013073 -0.001651 -0.004118 -0.003279 0.002283 0.010405 4Cl 2dxy 0.019209 0.006576 0.002793 -0.005839 0.003585 0.018743 4Cl 1f0 0.003844 0.000801 -0.000173 0.003717 0.000138 0.003922 4Cl 1f+1 -0.004283 -0.001523 0.000126 0.008058 0.000616 -0.012687 4Cl 1f-1 -0.002562 0.000271 -0.001674 0.004566 0.000339 -0.007227 4Cl 1f+2 -0.000557 -0.001869 -0.002356 -0.002571 -0.000342 -0.001903 4Cl 1f-2 -0.001854 0.000622 0.001678 -0.003648 -0.000433 -0.004101 4Cl 1f+3 0.000231 -0.001355 0.003144 0.000129 -0.000022 -0.000146 4Cl 1f-3 -0.005470 -0.001160 -0.000236 0.004200 -0.002024 -0.002976 5Cl 1s 0.000090 -0.000099 -0.000070 0.000034 -0.000011 -0.000043 5Cl 2s -0.000202 0.000219 0.000062 -0.000028 -0.000038 0.000688 5Cl 3s -0.000831 0.000911 0.000646 -0.000319 0.000095 0.000085 5Cl 4s 0.014565 -0.015968 -0.007887 0.003899 0.001647 -0.005977 5Cl 5s -0.041336 0.045332 0.036030 -0.017730 -0.012207 0.042601 5Cl 1pz 0.001269 -0.001386 -0.003900 0.001908 -0.000217 0.010864 5Cl 1px 0.002463 -0.004494 -0.001966 0.000548 -0.000398 -0.004584 5Cl 1py -0.003499 0.000715 0.000759 -0.001103 0.000232 0.002645 5Cl 2pz -0.000564 0.000615 0.003156 -0.001544 0.000432 -0.011082 5Cl 2px -0.001134 0.002422 0.001685 -0.000452 0.000600 0.003658 5Cl 2py 0.002017 -0.000163 -0.000635 0.000967 -0.000349 -0.002106 5Cl 3pz -0.004815 0.005270 0.008153 -0.003991 -0.001082 -0.013356 5Cl 3px -0.009139 0.014692 0.003702 -0.001072 -0.001064 0.011623 5Cl 3py 0.010699 -0.003600 -0.001466 0.002030 0.000615 -0.006731 5Cl 4pz 0.009933 -0.010876 -0.017163 0.008408 0.003692 0.035234 5Cl 4px 0.020467 -0.034021 -0.011100 0.002927 0.005096 -0.031469 5Cl 4py -0.025223 0.007550 0.004146 -0.006428 -0.002950 0.018218 5Cl 5pz 0.037982 -0.041442 -0.019543 0.009547 -0.012916 -0.004226 5Cl 5px 0.017823 0.002958 0.002048 0.005551 -0.004669 -0.012289 5Cl 5py 0.015462 0.021973 0.004757 0.008944 0.002686 0.007188 5Cl 1dz2 -0.000791 0.000876 -0.002436 0.001187 -0.003495 0.015803 5Cl 1dxz 0.003031 -0.006722 -0.005997 0.001507 -0.003836 0.006902 5Cl 1dyz -0.005689 0.000308 0.002192 -0.003516 0.002231 -0.004010 5Cl 1dx2y2 0.003185 -0.000253 0.002084 0.000973 -0.001455 -0.002013 5Cl 1dxy -0.001853 0.003869 -0.001828 0.002023 0.002542 0.003504 5Cl 2dz2 0.002407 -0.002676 0.011045 -0.005388 0.008685 -0.048238 5Cl 2dxz -0.014601 0.023936 0.018268 -0.005797 0.007884 -0.015699 5Cl 2dyz 0.017656 -0.005504 -0.007767 0.009187 -0.004584 0.009127 5Cl 2dx2y2 -0.011006 0.005124 -0.005396 -0.002428 0.001931 0.011080 5Cl 2dxy 0.011313 -0.016337 0.004812 -0.005214 -0.003367 -0.019355 5Cl 1f0 -0.002973 0.003251 0.002563 -0.001254 0.000060 0.005224 5Cl 1f+1 -0.002375 0.003232 -0.008014 0.002971 -0.000621 0.012034 5Cl 1f-1 0.002120 -0.001205 0.003797 -0.003467 0.000360 -0.006974 5Cl 1f+2 -0.000524 -0.002172 -0.002653 -0.001263 -0.000290 -0.002716 5Cl 1f-2 -0.002261 0.000902 0.002307 -0.002592 0.000504 0.004758 5Cl 1f+3 0.001008 0.000853 -0.001418 -0.002964 -0.000016 -0.000012 5Cl 1f-3 0.003767 -0.004114 0.003955 -0.001896 -0.002017 -0.002755 204 205 206 207 208 209 10.54035 10.54075 10.55258 10.56222 10.56269 10.56352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s -0.000001 -0.000002 -0.000005 -0.000390 0.000143 0.001193 0Fe 2s -0.000001 -0.000017 -0.000011 -0.001374 0.000502 0.004167 0Fe 3s -0.000012 -0.000060 -0.000085 -0.007744 0.002838 0.023617 0Fe 4s 0.000059 0.000212 0.000241 0.022416 -0.008249 -0.068425 0Fe 5s -0.001718 -0.000970 -0.003850 -0.228260 0.085603 0.710401 0Fe 6s -0.000284 0.000104 -0.000381 -0.018768 0.007012 0.059002 0Fe 1pz 0.000001 -0.000016 0.000008 0.000014 -0.000020 -0.000059 0Fe 1px -0.000022 -0.000381 0.000010 0.000005 -0.000589 0.000076 0Fe 1py 0.000376 -0.000024 0.000001 -0.000575 -0.000037 -0.000185 0Fe 2pz 0.000007 0.000077 -0.000032 -0.000061 0.000096 0.000245 0Fe 2px 0.000131 0.002175 -0.000029 -0.000027 0.002783 -0.000364 0Fe 2py -0.002166 0.000142 -0.000005 0.002708 0.000174 0.000874 0Fe 3pz -0.000149 -0.000162 -0.000035 -0.003357 0.001088 0.010611 0Fe 3px -0.000499 -0.007744 -0.000154 0.000187 -0.005894 0.000579 0Fe 3py 0.007915 -0.000546 0.000015 -0.005688 -0.000331 -0.001734 0Fe 1dz2 0.000005 -0.000014 0.000027 0.001541 -0.000281 -0.005611 0Fe 1dxz -0.000108 -0.000030 -0.000204 -0.000041 0.010890 -0.001112 0Fe 1dyz -0.000083 0.000169 -0.000001 0.010687 0.000781 0.003248 0Fe 1dx2y2 -0.007401 0.000514 -0.000002 0.008529 0.000329 0.002676 0Fe 1dxy 0.000544 0.007443 -0.000003 -0.000421 0.009081 -0.001216 0Fe 2dz2 0.000047 0.000055 -0.000050 -0.004204 0.000549 0.015709 0Fe 2dxz 0.000446 0.001387 0.000673 0.000154 -0.037352 0.003970 0Fe 2dyz -0.000936 -0.000523 -0.000001 -0.036576 -0.002629 -0.011205 0Fe 2dx2y2 0.025691 -0.001799 0.000017 -0.027585 -0.001041 -0.008645 0Fe 2dxy -0.001841 -0.025878 0.000036 0.001382 -0.029371 0.003935 0Fe 3dz2 -0.000706 -0.000244 -0.000602 -0.023099 0.011125 0.066991 0Fe 3dxz -0.001259 -0.009947 -0.001491 0.000532 0.084918 -0.012972 0Fe 3dyz 0.008846 0.000679 0.000009 0.082538 0.005900 0.027645 0Fe 3dx2y2 -0.052332 0.003759 -0.000055 0.050775 0.001649 0.015888 0Fe 3dxy 0.003539 0.052863 -0.000218 -0.002776 0.054247 -0.007338 0Fe 4pz 0.002511 0.000683 0.003778 0.199340 -0.074775 -0.624154 0Fe 4px 0.001547 0.023424 0.001215 -0.004591 0.006083 0.012209 0Fe 4py -0.024786 0.001860 -0.000018 0.006294 -0.000700 -0.005602 0Fe 4dz2 -0.001088 -0.000678 -0.001292 -0.073800 0.023780 0.239901 0Fe 4dxz 0.000429 -0.019254 0.002220 0.003047 -0.138893 0.007878 0Fe 4dyz 0.021011 -0.003738 -0.000027 -0.136181 -0.008969 -0.037081 0Fe 4dx2y2 0.108176 -0.007090 0.000164 -0.089176 -0.002946 -0.027907 0Fe 4dxy -0.008341 -0.108800 -0.000696 0.005093 -0.095421 0.012872 0Fe 1f0 0.000032 0.000036 0.000042 0.003125 -0.001262 -0.009369 0Fe 1f+1 -0.000142 0.000193 0.000027 -0.000159 -0.002351 0.000778 0Fe 1f-1 -0.000321 0.000155 -0.000000 -0.002276 -0.000207 -0.001010 0Fe 1f+2 -0.004037 0.000258 -0.000128 -0.001174 0.000043 -0.000386 0Fe 1f-2 0.000269 0.004113 -0.000016 0.000141 -0.001355 0.000187 0Fe 1f+3 -0.000116 -0.000015 0.004397 -0.000046 0.000061 0.000012 0Fe 1f-3 0.000099 0.000031 0.000013 -0.000540 0.000146 0.001410 1N 1s 0.000006 -0.000004 0.000000 -0.000068 0.000025 0.000214 1N 2s 0.000005 -0.000004 0.000002 -0.000034 0.000010 0.000101 1N 3s 0.000062 0.000056 0.000168 0.013837 -0.004929 -0.042740 1N 4s -0.000795 -0.000227 -0.001413 -0.096011 0.034939 0.297478 1N 5s 0.003142 -0.000110 0.005643 0.317033 -0.118536 -0.986491 1N 1pz -0.000144 -0.000126 -0.000050 -0.002237 0.000713 0.007249 1N 1px -0.000463 -0.006933 -0.000019 0.000159 -0.006502 0.000665 1N 1py 0.006907 -0.000443 0.000021 -0.006309 -0.000361 -0.001848 1N 2pz 0.001175 0.000390 0.000694 0.037803 -0.013245 -0.118121 1N 2px 0.001963 0.030577 0.000427 -0.001107 0.012500 0.001079 1N 2py -0.030595 0.001960 -0.000083 0.012347 0.000573 0.002155 1N 3pz 0.000327 -0.000436 0.003119 0.181438 -0.069088 -0.565413 1N 3px -0.005095 -0.076617 -0.000907 -0.002789 -0.049378 0.018259 1N 3py 0.076887 -0.004987 0.000240 -0.046934 -0.003701 -0.021607 1N 1dz2 0.000000 0.000176 -0.000186 -0.011013 0.003791 0.035130 1N 1dxz 0.000367 0.005008 0.000354 0.000647 -0.011782 0.000179 1N 1dyz -0.005013 0.000220 -0.000021 -0.011333 -0.000455 -0.002827 1N 1dx2y2 0.004544 -0.000413 0.000007 0.003631 0.000460 0.001128 1N 1dxy -0.000197 -0.004355 -0.000179 0.000187 0.003521 -0.000376 1N 2dz2 -0.000405 -0.000630 0.000240 0.011520 -0.003384 -0.039883 1N 2dxz -0.001196 -0.019421 -0.001369 -0.001208 0.048184 -0.004744 1N 2dyz 0.019554 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0.007071 3Cl 1dxz 0.000100 0.002840 0.000024 -0.000115 0.000733 -0.000388 3Cl 1dyz 0.002906 -0.000096 0.000243 0.005281 0.000075 0.000056 3Cl 1dx2y2 0.000260 -0.000042 0.000044 0.001205 -0.000164 -0.001341 3Cl 1dxy 0.000192 0.004099 0.010176 -0.000145 0.000341 0.000036 3Cl 2dz2 -0.001634 -0.000147 0.000091 -0.006265 -0.002571 -0.019844 3Cl 2dxz -0.000290 -0.006277 0.000010 0.000216 -0.000199 0.000800 3Cl 2dyz -0.007415 0.000264 -0.000488 -0.010485 -0.000395 -0.001958 3Cl 2dx2y2 0.003132 -0.000124 -0.000057 -0.000479 0.000169 0.001535 3Cl 2dxy -0.000465 -0.009437 -0.020249 0.000310 -0.002077 0.000136 3Cl 1f0 -0.002486 0.000223 -0.000095 0.001925 -0.000032 -0.001199 3Cl 1f+1 0.000121 0.001242 -0.001623 -0.000021 0.001357 -0.000134 3Cl 1f-1 0.001717 -0.000184 -0.000023 -0.007382 0.000256 0.003859 3Cl 1f+2 -0.002991 0.000233 -0.000024 0.003456 0.000166 -0.000620 3Cl 1f-2 -0.000293 -0.002350 -0.000116 0.000221 -0.002337 0.000121 3Cl 1f+3 -0.000291 -0.003177 0.003105 0.000234 -0.008082 0.001038 3Cl 1f-3 0.003597 -0.000256 -0.000001 0.001786 0.000178 0.001328 4Cl 1s -0.000558 0.001136 0.000010 -0.000158 0.000114 0.000570 4Cl 2s 0.004442 -0.009031 -0.000085 0.001278 -0.000901 -0.004587 4Cl 3s 0.001353 -0.002767 -0.000021 0.000359 -0.000273 -0.001309 4Cl 4s 0.015872 -0.031862 -0.000440 0.005354 -0.003756 -0.019333 4Cl 5s -0.035512 0.070910 0.001300 -0.015885 0.007016 0.050972 4Cl 1pz -0.153966 0.344322 0.007844 -0.184273 -0.786627 -0.642682 4Cl 1px 0.319064 0.330126 -0.327240 -0.231695 -0.152388 -0.245898 4Cl 1py -0.712678 -0.256940 0.583227 0.262755 -0.302580 -0.002362 4Cl 2pz 0.291571 -0.652088 -0.014871 0.349787 1.493249 1.220093 4Cl 2px -0.604135 -0.625833 0.620687 0.439828 0.289270 0.466654 4Cl 2py 1.350059 0.486433 -1.106205 -0.498682 0.574337 0.004410 4Cl 3pz -0.252238 0.564204 0.012912 -0.304988 -1.302292 -1.064312 4Cl 3px 0.522042 0.544965 -0.540242 -0.383582 -0.252301 -0.406208 4Cl 3py -1.170210 -0.419882 0.962751 0.434330 -0.500616 -0.003538 4Cl 4pz 0.134873 -0.301787 -0.006952 0.167261 0.714682 0.584252 4Cl 4px -0.277075 -0.301359 0.296065 0.210153 0.138597 0.219968 4Cl 4py 0.631774 0.221555 -0.527422 -0.235999 0.273471 0.001136 4Cl 5pz -0.036758 0.085003 0.002385 -0.071628 -0.283559 -0.218812 4Cl 5px 0.097499 0.122072 -0.106750 -0.095583 -0.046938 -0.063863 4Cl 5py -0.237246 -0.076981 0.190865 0.098679 -0.110975 0.017826 4Cl 1dz2 -0.001112 0.002351 0.000057 -0.004243 -0.004175 0.005232 4Cl 1dxz 0.002346 -0.001714 0.000128 0.001332 0.004291 0.001206 4Cl 1dyz -0.001657 -0.002300 0.000000 0.001336 0.001851 0.001195 4Cl 1dx2y2 -0.003309 -0.001926 0.008766 -0.000013 0.000423 0.000780 4Cl 1dxy 0.002152 0.000929 -0.005176 -0.000268 0.000675 0.001328 4Cl 2dz2 0.000738 -0.001573 -0.000081 0.010636 0.008643 -0.015878 4Cl 2dxz -0.005526 0.004566 -0.000334 -0.003909 -0.008522 -0.001107 4Cl 2dyz 0.003379 0.005639 0.000117 -0.002103 -0.004374 -0.001426 4Cl 2dx2y2 0.008316 0.002577 -0.017422 -0.000855 0.000542 -0.001042 4Cl 2dxy -0.003454 -0.004970 0.010225 0.001255 -0.000302 -0.000952 4Cl 1f0 0.001174 -0.002238 0.000067 -0.000204 -0.001371 -0.001641 4Cl 1f+1 0.001230 -0.001137 0.000953 -0.001422 -0.004719 -0.005292 4Cl 1f-1 -0.000437 -0.001190 -0.001448 0.000507 -0.003432 -0.002592 4Cl 1f+2 0.001111 0.002359 -0.000136 -0.001153 0.002508 0.000447 4Cl 1f-2 -0.002210 0.001766 0.000031 0.001905 0.001782 0.001679 4Cl 1f+3 0.002780 0.001424 0.002989 -0.006879 0.003740 -0.002662 4Cl 1f-3 -0.001714 0.003225 0.000064 -0.001114 -0.001880 0.000604 5Cl 1s -0.000699 -0.001057 -0.000021 -0.000157 0.000033 0.000577 5Cl 2s 0.005568 0.008394 0.000178 0.001262 -0.000274 -0.004642 5Cl 3s 0.001693 0.002583 0.000041 0.000361 -0.000069 -0.001318 5Cl 4s 0.019915 0.029429 0.000902 0.005162 -0.001057 -0.019776 5Cl 5s -0.044519 -0.065338 -0.002390 -0.015364 0.005449 0.051581 5Cl 1pz -0.202112 -0.305385 -0.016809 -0.197736 0.592982 -0.804734 5Cl 1px -0.267297 0.385242 -0.333166 0.247085 -0.100992 0.306261 5Cl 1py -0.666353 0.343895 -0.584133 0.252374 0.307881 -0.086455 5Cl 2pz 0.382735 0.578316 0.031877 0.375338 -1.125645 1.527733 5Cl 2px 0.506030 -0.730211 0.631933 -0.469053 0.191759 -0.581272 5Cl 2py 1.262342 -0.651159 1.107919 -0.478975 -0.584418 0.164052 5Cl 3pz -0.331031 -0.500206 -0.027720 -0.327256 0.981642 -1.332644 5Cl 3px -0.436762 0.635220 -0.550039 0.409114 -0.167527 0.506308 5Cl 3py -1.094380 0.562656 -0.964221 0.417132 0.509477 -0.142762 5Cl 4pz 0.176769 0.267101 0.015082 0.179486 -0.538613 0.731574 5Cl 4px 0.230285 -0.349349 0.301382 -0.224256 0.092967 -0.275226 5Cl 4py 0.591428 -0.298607 0.528194 -0.226559 -0.278466 0.077331 5Cl 5pz -0.048411 -0.073855 -0.005131 -0.076256 0.216741 -0.278754 5Cl 5px -0.079508 0.137690 -0.108220 0.100964 -0.034497 0.083893 5Cl 5py -0.222888 0.106118 -0.191445 0.094749 0.117361 -0.013092 5Cl 1dz2 -0.001518 -0.002242 -0.000167 -0.004510 0.005417 0.003950 5Cl 1dxz -0.002496 -0.001186 -0.000202 -0.001195 0.003444 -0.002529 5Cl 1dyz -0.001418 0.002539 -0.000218 0.001407 -0.001427 0.001530 5Cl 1dx2y2 -0.002868 0.002346 -0.008815 0.000074 -0.000367 0.000893 5Cl 1dxy -0.001902 0.001099 -0.005128 0.000223 0.000377 -0.001533 5Cl 2dz2 0.001260 0.001659 0.000378 0.011293 -0.012404 -0.013150 5Cl 2dxz 0.006165 0.003659 0.000340 0.003460 -0.007059 0.004209 5Cl 2dyz 0.002763 -0.006304 0.000355 -0.002350 0.003810 -0.002436 5Cl 2dx2y2 0.007524 -0.003674 0.017524 -0.001003 -0.000560 -0.000844 5Cl 2dxy 0.002593 -0.005182 0.010188 -0.001247 -0.000163 0.001032 5Cl 1f0 0.001293 0.001957 0.000029 -0.000083 0.000580 -0.001288 5Cl 1f+1 -0.001477 -0.001327 0.000898 0.001476 -0.003434 0.006521 5Cl 1f-1 -0.000037 0.001331 0.001524 0.000251 0.002749 -0.003480 5Cl 1f+2 0.000997 -0.002485 -0.000112 -0.001532 -0.002348 0.000500 5Cl 1f-2 0.002517 0.001578 -0.000073 -0.001879 0.000932 -0.001809 5Cl 1f+3 -0.002539 0.001648 0.002975 0.006651 0.004462 0.001677 5Cl 1f-3 -0.001926 -0.002939 -0.000112 -0.001366 0.001972 -0.000020 210 211 212 213 214 215 10.61846 10.71187 10.71201 24.49226 24.49244 24.60214 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Fe 1s 0.001816 0.000010 0.000003 0.000003 -0.000007 -0.003362 0Fe 2s 0.011140 0.000059 0.000014 0.000012 -0.000025 -0.013782 0Fe 3s 0.044032 0.000234 0.000065 0.000067 -0.000137 -0.070278 0Fe 4s -0.129716 -0.000632 -0.000157 -0.000156 0.000339 0.189969 0Fe 5s 0.085274 -0.002166 0.000863 -0.000195 -0.000740 -0.022590 0Fe 6s -0.040504 -0.000259 -0.000186 0.000450 -0.000484 -0.353257 0Fe 1pz 0.006190 0.000139 -0.000056 0.000015 0.000062 0.000278 0Fe 1px -0.000138 0.002452 -0.004129 0.001828 0.001713 -0.000002 0Fe 1py 0.000109 -0.004130 -0.002443 0.001726 -0.001827 0.000001 0Fe 2pz -0.026145 -0.000473 0.000182 -0.000087 -0.000362 -0.002500 0Fe 2px 0.000574 -0.007749 0.013024 -0.010642 -0.009977 0.000034 0Fe 2py -0.000437 0.013022 0.007689 -0.010047 0.010641 -0.000017 0Fe 3pz 0.019028 -0.001165 0.000539 0.000534 0.002277 0.033716 0Fe 3px -0.000340 -0.027203 0.046098 0.066189 0.062127 -0.000639 0Fe 3py 0.000035 0.046229 0.027538 0.062464 -0.066231 0.000409 0Fe 1dz2 0.002918 0.000087 -0.000063 -0.000006 0.000043 0.002751 0Fe 1dxz -0.000108 0.001460 -0.002221 0.000448 0.000416 -0.000100 0Fe 1dyz 0.000074 -0.002239 -0.001189 0.000418 -0.000442 0.000063 0Fe 1dx2y2 -0.000012 0.005731 0.003504 0.000328 -0.000352 -0.000018 0Fe 1dxy 0.000029 -0.003370 0.005724 0.000339 0.000330 0.000005 0Fe 2dz2 0.012847 -0.001091 0.000778 0.000180 0.000307 -0.021812 0Fe 2dxz -0.000432 -0.018669 0.029267 0.006738 0.006888 0.000804 0Fe 2dyz 0.000104 0.029363 0.016110 0.006016 -0.006969 -0.000478 0Fe 2dx2y2 0.000286 -0.048405 -0.029894 -0.014212 0.014605 0.000018 0Fe 2dxy -0.000180 0.028242 -0.048393 -0.014686 -0.013680 -0.000005 0Fe 3dz2 -0.162681 0.004502 -0.003662 -0.001516 -0.004047 0.175534 0Fe 3dxz 0.005761 0.088898 -0.139598 -0.075810 -0.076555 -0.006499 0Fe 3dyz -0.002595 -0.139969 -0.076917 -0.068119 0.077926 0.003674 0Fe 3dx2y2 -0.001565 0.216937 0.134202 0.128781 -0.132037 0.000335 0Fe 3dxy 0.000666 -0.126440 0.216899 0.133125 0.123706 -0.000088 0Fe 4pz 0.284174 0.016534 -0.006456 -0.004911 -0.020875 -0.813756 0Fe 4px -0.006626 0.279256 -0.472058 -0.608561 -0.571860 0.016602 0Fe 4py 0.006229 -0.473276 -0.281152 -0.573936 0.609222 -0.010310 0Fe 4dz2 -0.037417 -0.002110 0.000836 -0.002233 -0.006964 0.169272 0Fe 4dxz 0.001752 -0.018498 0.034724 -0.123645 -0.122091 -0.006297 0Fe 4dyz -0.001956 0.034618 0.022619 -0.112877 0.126067 0.003779 0Fe 4dx2y2 -0.000990 0.070970 0.041825 0.145018 -0.147184 0.000793 0Fe 4dxy 0.000178 -0.043510 0.070833 0.149144 0.137139 -0.000314 0Fe 1f0 -0.010547 -0.000590 0.000313 0.000020 0.000112 0.008875 0Fe 1f+1 0.000580 -0.004513 0.009824 0.001618 0.000776 -0.000470 0Fe 1f-1 -0.000413 0.009788 0.007114 0.001999 -0.001331 0.000282 0Fe 1f+2 0.000399 0.028491 0.016655 0.010967 -0.011625 -0.000278 0Fe 1f-2 -0.001005 -0.017593 0.028492 0.011598 0.011148 0.000536 0Fe 1f+3 0.000240 0.000481 0.000768 0.000409 -0.000148 -0.000125 0Fe 1f-3 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-0.000184 0.000477 -0.000290 -0.000087 -0.000248 -0.003087 2O 1s -0.000335 -0.000004 0.000007 -0.000006 -0.000002 0.003774 2O 2s -0.000535 -0.000001 0.000014 0.000002 0.000000 -0.001106 2O 3s 0.009354 -0.000060 -0.000311 -0.000020 0.000034 -0.030749 2O 4s -0.043963 0.000077 0.001310 0.000239 -0.000102 0.134934 2O 5s -0.035614 0.002249 -0.002020 0.001049 -0.000337 -0.692545 2O 1pz 0.002149 0.000062 -0.000086 -0.000031 -0.000041 0.005573 2O 1px -0.000054 0.003429 -0.005839 -0.001728 -0.001606 -0.000110 2O 1py 0.000063 -0.005827 -0.003492 -0.001630 0.001710 0.000068 2O 2pz -0.028344 -0.000288 0.000995 0.000475 0.000296 -0.018388 2O 2px 0.000681 -0.019957 0.033879 0.012897 0.012051 0.000337 2O 2py -0.000584 0.033877 0.020253 0.012172 -0.012832 -0.000208 2O 3pz -0.012265 0.002025 -0.001432 0.000317 -0.000132 -0.167603 2O 3px 0.000176 0.037186 -0.062836 -0.000379 -0.000276 0.004008 2O 3py 0.000388 -0.062853 -0.037353 -0.000305 0.000253 -0.002000 2O 1dz2 0.000850 -0.000228 0.000142 -0.000016 -0.000023 0.000360 2O 1dxz -0.000032 -0.003075 0.004914 -0.000588 -0.000526 -0.000029 2O 1dyz -0.000020 0.004943 0.002770 -0.000574 0.000580 0.000005 2O 1dx2y2 0.000028 -0.004386 -0.002781 -0.000433 0.000486 0.000005 2O 1dxy -0.000012 0.002496 -0.004397 -0.000473 -0.000481 -0.000002 2O 2dz2 -0.005540 -0.000127 0.000401 0.000285 0.000439 -0.004076 2O 2dxz 0.000234 -0.004891 0.008825 0.008710 0.008072 0.000179 2O 2dyz -0.000182 0.008792 0.005578 0.008287 -0.008665 -0.000067 2O 2dx2y2 -0.000055 0.008123 0.004600 0.001547 -0.002030 -0.000009 2O 2dxy 0.000027 -0.005138 0.008083 0.001861 0.002157 0.000004 2O 1f0 0.002197 -0.000574 0.000439 0.000059 0.000148 -0.000055 2O 1f+1 -0.000113 -0.006302 0.010847 0.001945 0.001748 -0.000004 2O 1f-1 -0.000019 0.010831 0.006562 0.001874 -0.001903 -0.000000 2O 1f+2 -0.000014 0.001976 0.000654 0.000886 -0.001076 0.000002 2O 1f-2 0.000006 -0.001681 0.001907 0.001015 0.001104 -0.000005 2O 1f+3 -0.000001 0.000032 0.000052 0.000041 -0.000014 0.000001 2O 1f-3 -0.000026 -0.000066 0.000038 0.000015 0.000044 0.000110 3Cl 1s -0.000922 0.001025 0.000618 -0.372249 0.393996 -0.385972 3Cl 2s 0.008832 -0.011620 -0.006981 1.420201 -1.503167 1.470224 3Cl 3s 0.000557 0.001611 0.000950 1.787786 -1.892228 1.854705 3Cl 4s 0.061756 -0.132907 -0.079523 -1.081211 1.144288 -1.119576 3Cl 5s -0.130668 0.356961 0.213454 0.959291 -1.014954 0.915001 3Cl 1pz -0.213985 0.290103 0.171853 0.004801 -0.005326 -0.001540 3Cl 1px 0.003510 0.013254 -0.031750 -0.005955 -0.005455 0.000041 3Cl 1py -0.646760 0.763947 0.456562 0.006570 -0.006891 0.008038 3Cl 2pz 0.408724 -0.559154 -0.331255 -0.014636 0.016225 0.004689 3Cl 2px -0.006706 -0.025236 0.060677 0.017872 0.016367 -0.000122 3Cl 2py 1.234298 -1.473161 -0.880418 -0.020341 0.021337 -0.024109 3Cl 3pz -0.363632 0.511258 0.302977 0.028020 -0.031028 -0.009980 3Cl 3px 0.005976 0.021391 -0.052649 -0.033448 -0.030618 0.000248 3Cl 3py -1.092189 1.351180 0.807508 0.039775 -0.041721 0.042629 3Cl 4pz 0.208391 -0.308587 -0.183140 -0.029809 0.033302 0.024989 3Cl 4px -0.003446 -0.007852 0.023231 0.043085 0.039645 -0.000509 3Cl 4py 0.605313 -0.834576 -0.498686 -0.034024 0.035477 -0.024474 3Cl 5pz -0.059277 0.001606 0.001196 -0.098277 0.103334 -0.094640 3Cl 5px 0.001026 -0.006521 0.011431 -0.015805 -0.017711 0.001520 3Cl 5py -0.109768 0.105499 0.062889 -0.304929 0.322715 -0.243699 3Cl 1dz2 -0.014817 0.002366 0.001270 0.011160 -0.012126 0.019828 3Cl 1dxz 0.000286 0.002812 -0.003987 -0.004249 -0.004526 -0.000145 3Cl 1dyz 0.004410 -0.022421 -0.012946 -0.027138 0.029208 -0.015525 3Cl 1dx2y2 -0.011981 0.022072 0.013399 0.035423 -0.037171 0.028347 3Cl 1dxy -0.000069 -0.007778 0.013869 0.011494 0.010006 0.000214 3Cl 2dz2 0.037770 -0.023343 -0.013657 -0.038792 0.041735 -0.059119 3Cl 2dxz -0.000568 -0.006169 0.008210 0.009531 0.010548 0.000377 3Cl 2dyz -0.018752 0.085401 0.050014 0.088617 -0.095167 0.045594 3Cl 2dx2y2 0.039026 -0.095039 -0.057200 -0.115650 0.121556 -0.087289 3Cl 2dxy 0.000311 0.015901 -0.029700 -0.033341 -0.028763 -0.000625 3Cl 1f0 -0.007802 0.011754 0.006621 0.008477 -0.009361 0.008254 3Cl 1f+1 0.000159 0.003334 -0.005550 -0.003761 -0.003712 -0.000162 3Cl 1f-1 -0.006511 0.003985 0.002107 0.001888 -0.002081 0.009460 3Cl 1f+2 -0.006708 0.018064 0.010794 0.015701 -0.016787 0.007268 3Cl 1f-2 0.000136 0.004773 -0.007214 -0.001460 -0.001881 -0.000058 3Cl 1f+3 -0.000185 -0.002402 0.004722 0.008060 0.007015 0.000125 3Cl 1f-3 0.003097 -0.021977 -0.013397 -0.015389 0.016078 -0.010687 4Cl 1s -0.000909 0.000005 -0.001199 0.528308 0.125017 -0.384746 4Cl 2s 0.008717 -0.000082 0.013598 -2.015601 -0.476968 1.465557 4Cl 3s 0.000544 0.000033 -0.001892 -2.537277 -0.600411 1.848814 4Cl 4s 0.060726 -0.001355 0.155257 1.534294 0.362928 -1.116021 4Cl 5s -0.127886 0.003863 -0.416382 -1.360586 -0.321468 0.912000 4Cl 1pz -0.213235 0.004978 -0.339884 -0.006923 -0.001816 -0.001557 4Cl 1px 0.556391 0.010520 0.778135 0.009023 -0.002060 -0.006944 4Cl 1py 0.315409 -0.033936 0.440648 0.002900 0.007861 -0.004037 4Cl 2pz 0.407282 -0.009579 0.655102 0.021107 0.005528 0.004735 4Cl 2px -1.061807 -0.019960 -1.500492 -0.027849 0.006003 0.020830 4Cl 2py -0.601896 0.064896 -0.849702 -0.009142 -0.023693 0.012112 4Cl 3pz -0.362279 0.008674 -0.598943 -0.040404 -0.010554 -0.010049 4Cl 3px 0.939416 0.016511 1.376062 0.054215 -0.010754 -0.036833 4Cl 3py 0.532397 -0.056539 0.779222 0.018290 0.044608 -0.021446 4Cl 4pz 0.207512 -0.004985 0.361434 0.043107 0.011459 0.025027 4Cl 4px -0.520250 -0.004666 -0.849331 -0.048513 0.019020 0.021027 4Cl 4py -0.294553 0.025720 -0.481069 -0.011437 -0.054694 0.012685 4Cl 5pz -0.060161 -0.000237 -0.002849 0.139119 0.032479 -0.094233 4Cl 5px 0.094546 -0.007533 0.106980 -0.373492 -0.100436 0.211488 4Cl 5py 0.053292 0.010618 0.061977 -0.217877 -0.030518 0.119198 4Cl 1dz2 -0.014825 0.000063 -0.002751 -0.016046 -0.004001 0.019824 4Cl 1dxz -0.003547 0.002992 -0.022652 -0.033106 -0.011291 0.013354 4Cl 1dyz -0.002347 -0.003856 -0.012670 -0.020195 0.000546 0.007787 4Cl 1dx2y2 0.006019 0.013707 0.013662 0.028872 -0.006795 -0.014458 4Cl 1dxy 0.010254 -0.008097 0.022146 0.041107 0.017451 -0.024271 4Cl 2dz2 0.037663 -0.000311 0.027205 0.055422 0.013522 -0.059061 4Cl 2dxz 0.015360 -0.006742 0.086379 0.108592 0.033766 -0.039191 4Cl 2dyz 0.009407 0.007825 0.048449 0.064734 0.003242 -0.022826 4Cl 2dx2y2 -0.019646 -0.028747 -0.057981 -0.093165 0.017326 0.044545 4Cl 2dxy -0.032902 0.017675 -0.094897 -0.134882 -0.054277 0.074693 4Cl 1f0 -0.007680 0.000467 -0.013472 -0.012233 -0.003162 0.008234 4Cl 1f+1 0.005660 0.003011 0.003936 0.002905 -0.001972 -0.008265 4Cl 1f-1 0.003081 -0.005735 0.002173 0.000372 0.004819 -0.004547 4Cl 1f+2 0.003181 -0.007543 0.010848 0.011121 0.004762 -0.003598 4Cl 1f-2 0.005663 0.004159 0.017991 0.019364 0.003486 -0.006244 4Cl 1f+3 0.000263 0.005327 0.000765 0.003140 -0.010248 -0.000251 4Cl 1f-3 0.002856 -0.000122 0.025670 0.021668 0.005095 -0.010642 5Cl 1s -0.000914 -0.001054 0.000582 -0.154911 -0.520403 -0.384651 5Cl 2s 0.008744 0.011935 -0.006606 0.591016 1.985436 1.465190 5Cl 3s 0.000568 -0.001640 0.000921 0.743979 2.499317 1.848359 5Cl 4s 0.060566 0.135913 -0.075487 -0.449811 -1.511366 -1.115873 5Cl 5s -0.127363 -0.364316 0.202499 0.398726 1.340263 0.912222 5Cl 1pz -0.236972 -0.327113 0.182336 0.002146 0.007201 -0.001241 5Cl 1px -0.541458 -0.675078 0.354360 -0.001650 0.008812 0.007007 5Cl 1py 0.317833 0.374184 -0.242827 -0.008035 -0.002468 -0.004089 5Cl 2pz 0.452566 0.630484 -0.351441 -0.006547 -0.021968 0.003785 5Cl 2px 1.033294 1.301611 -0.683615 0.004733 -0.027187 -0.021025 5Cl 2py -0.606509 -0.721775 0.467754 0.024240 0.007837 0.012268 5Cl 3pz -0.402273 -0.576481 0.321344 0.012539 0.042078 -0.008361 5Cl 3px -0.914078 -1.192868 0.628550 -0.008263 0.052902 0.037270 5Cl 3py 0.536417 0.663246 -0.426284 -0.045704 -0.015824 -0.021736 5Cl 4pz 0.229556 0.348398 -0.194196 -0.013248 -0.044480 0.023959 5Cl 4px 0.505761 0.733890 -0.392988 0.016859 -0.047582 -0.022231 5Cl 4py -0.296644 -0.413721 0.254963 0.055407 0.008340 0.012990 5Cl 5pz -0.064637 -0.006931 0.003797 -0.045468 -0.152593 -0.103067 5Cl 5px -0.090565 -0.090074 0.057449 -0.119615 -0.360354 -0.206936 5Cl 5py 0.053805 0.060124 -0.020782 0.043360 0.216981 0.119966 5Cl 1dz2 -0.014559 -0.000984 0.000442 0.003945 0.013316 0.018785 5Cl 1dxz 0.004804 0.019390 -0.013246 -0.013249 -0.034646 -0.015357 5Cl 1dyz -0.002772 -0.013686 0.003454 0.001507 0.021986 0.008894 5Cl 1dx2y2 0.005723 0.017647 0.006254 0.005845 -0.027515 -0.013678 5Cl 1dxy -0.010143 -0.015158 0.017571 0.019708 0.039327 0.024023 5Cl 2dz2 0.036488 0.018280 -0.009928 -0.013744 -0.046415 -0.056028 5Cl 2dxz -0.018555 -0.076869 0.047957 0.040444 0.113926 0.045232 5Cl 2dyz 0.010699 0.049668 -0.018952 -0.009728 -0.070310 -0.026206 5Cl 2dx2y2 -0.018547 -0.061127 -0.000076 -0.014144 0.088465 0.042248 5Cl 2dxy 0.032401 0.073368 -0.060227 -0.061535 -0.129264 -0.074024 5Cl 1f0 -0.008162 -0.012045 0.006690 0.003634 0.012234 0.009047 5Cl 1f+1 -0.004635 -0.003256 -0.002241 -0.002539 0.001010 0.007101 5Cl 1f-1 0.002718 -0.002038 -0.005738 -0.004500 0.001217 -0.004123 5Cl 1f+2 0.003433 0.006290 -0.011416 -0.004669 -0.011040 -0.004072 5Cl 1f-2 -0.005941 -0.018877 0.006023 0.005249 0.020234 0.007107 5Cl 1f+3 -0.000056 -0.002730 -0.005079 -0.010394 0.002955 -0.000063 5Cl 1f-3 0.002485 0.021617 -0.012030 -0.005971 -0.020343 -0.010300 216 217 31.62920 43.57327 0.00000 0.00000 -------- -------- 0Fe 1s 0.004810 -0.002342 0Fe 2s 0.012581 -0.007959 0Fe 3s 0.090399 -0.046784 0Fe 4s -0.122062 0.067122 0Fe 5s 0.591041 1.305238 0Fe 6s 0.087860 -0.107678 0Fe 1pz 0.010112 -0.006751 0Fe 1px -0.000208 0.000141 0Fe 1py 0.000120 -0.000079 0Fe 2pz -0.055012 0.037944 0Fe 2px 0.001137 -0.000796 0Fe 2py -0.000655 0.000441 0Fe 3pz 0.141400 -0.145674 0Fe 3px -0.002929 0.003106 0Fe 3py 0.001716 -0.001697 0Fe 1dz2 0.022941 -0.007756 0Fe 1dxz -0.000833 0.000282 0Fe 1dyz 0.000459 -0.000157 0Fe 1dx2y2 0.000017 -0.000006 0Fe 1dxy -0.000008 0.000015 0Fe 2dz2 -0.084783 0.039519 0Fe 2dxz 0.003086 -0.001459 0Fe 2dyz -0.001696 0.000804 0Fe 2dx2y2 -0.000068 0.000023 0Fe 2dxy 0.000029 -0.000062 0Fe 3dz2 -0.014651 0.075676 0Fe 3dxz 0.000536 -0.002380 0Fe 3dyz -0.000340 0.001443 0Fe 3dx2y2 0.000138 -0.000016 0Fe 3dxy 0.000016 0.000082 0Fe 4pz -0.376145 -0.683651 0Fe 4px 0.007666 0.013427 0Fe 4py -0.004785 -0.007845 0Fe 4dz2 0.056870 0.100950 0Fe 4dxz -0.001698 -0.003296 0Fe 4dyz 0.001187 0.002013 0Fe 4dx2y2 0.000163 0.000026 0Fe 4dxy 0.000021 0.000079 0Fe 1f0 0.034935 -0.009935 0Fe 1f+1 -0.001796 0.000448 0Fe 1f-1 0.000996 -0.000273 0Fe 1f+2 0.000027 0.000015 0Fe 1f-2 -0.000037 -0.000023 0Fe 1f+3 0.000001 0.000008 0Fe 1f-3 0.000166 0.001299 1N 1s -1.392971 -0.031169 1N 2s 1.743483 0.053052 1N 3s -1.682090 0.225766 1N 4s 1.298088 -1.448846 1N 5s -0.671361 0.319870 1N 1pz 0.053617 0.027301 1N 1px -0.001266 -0.000579 1N 1py 0.000639 0.000322 1N 2pz 0.551235 1.456050 1N 2px -0.012181 -0.032738 1N 2py 0.006514 0.017254 1N 3pz -0.978021 -1.847318 1N 3px 0.021486 0.041034 1N 3py -0.011398 -0.021774 1N 1dz2 -0.145950 -0.035705 1N 1dxz 0.005621 0.001441 1N 1dyz -0.003000 -0.000742 1N 1dx2y2 -0.000034 -0.000011 1N 1dxy 0.000072 0.000027 1N 2dz2 0.005106 -0.764228 1N 2dxz -0.000039 0.029492 1N 2dyz 0.000124 -0.015660 1N 2dx2y2 -0.000030 -0.000238 1N 2dxy -0.000011 0.000321 1N 1f0 0.073107 0.069744 1N 1f+1 -0.003911 -0.003884 1N 1f-1 0.002104 0.002033 1N 1f+2 0.000038 0.000053 1N 1f-2 -0.000064 -0.000082 1N 1f+3 -0.000013 -0.000001 1N 1f-3 -0.000350 0.000106 2O 1s 0.025827 -1.398060 2O 2s -0.014116 1.746225 2O 3s -0.259518 -2.115806 2O 4s 0.676471 3.818841 2O 5s -0.797813 -2.551862 2O 1pz -0.061618 -0.125012 2O 1px 0.001386 0.002821 2O 1py -0.000733 -0.001485 2O 2pz 0.425453 1.357343 2O 2px -0.009574 -0.030516 2O 2py 0.005064 0.016102 2O 3pz -0.193173 -0.545935 2O 3px 0.004569 0.012391 2O 3py -0.002356 -0.006511 2O 1dz2 -0.002400 -0.027051 2O 1dxz 0.000059 0.001055 2O 1dyz -0.000043 -0.000555 2O 1dx2y2 -0.000001 -0.000009 2O 1dxy 0.000000 0.000011 2O 2dz2 0.291893 0.473224 2O 2dxz -0.011289 -0.018401 2O 2dyz 0.005994 0.009719 2O 2dx2y2 0.000093 0.000149 2O 2dxy -0.000132 -0.000215 2O 1f0 0.166449 0.082880 2O 1f+1 -0.009181 -0.004551 2O 1f-1 0.004845 0.002409 2O 1f+2 0.000119 0.000058 2O 1f-2 -0.000172 -0.000084 2O 1f+3 0.000001 0.000001 2O 1f-3 0.000004 -0.000003 3Cl 1s -0.002629 -0.001872 3Cl 2s 0.009265 0.006148 3Cl 3s 0.013007 0.009516 3Cl 4s -0.009703 -0.009100 3Cl 5s -0.008877 -0.001067 3Cl 1pz -0.001467 0.000254 3Cl 1px 0.000027 -0.000009 3Cl 1py -0.000801 0.000025 3Cl 2pz 0.005058 -0.000680 3Cl 2px -0.000094 0.000025 3Cl 2py 0.002752 0.000028 3Cl 3pz -0.012506 0.000209 3Cl 3px 0.000234 -0.000030 3Cl 3py -0.006561 -0.000825 3Cl 4pz 0.028258 0.004904 3Cl 4px -0.000538 -0.000054 3Cl 4py 0.013407 0.003413 3Cl 5pz -0.035729 0.007267 3Cl 5px 0.000659 -0.000175 3Cl 5py -0.009910 0.019220 3Cl 1dz2 -0.007253 -0.001826 3Cl 1dxz 0.000316 0.000056 3Cl 1dyz -0.005189 0.001489 3Cl 1dx2y2 0.002539 -0.001182 3Cl 1dxy 0.000088 -0.000031 3Cl 2dz2 0.015309 0.003742 3Cl 2dxz -0.000677 -0.000089 3Cl 2dyz 0.008452 -0.008930 3Cl 2dx2y2 -0.005406 0.004643 3Cl 2dxy -0.000127 0.000180 3Cl 1f0 -0.004481 -0.002102 3Cl 1f+1 0.000208 0.000125 3Cl 1f-1 -0.005151 -0.001375 3Cl 1f+2 -0.000378 0.000538 3Cl 1f-2 0.000202 0.000092 3Cl 1f+3 -0.000017 -0.000004 3Cl 1f-3 -0.000894 -0.001559 4Cl 1s -0.002581 -0.001871 4Cl 2s 0.009100 0.006143 4Cl 3s 0.012766 0.009505 4Cl 4s -0.009334 -0.009035 4Cl 5s -0.009506 -0.001219 4Cl 1pz -0.001485 0.000238 4Cl 1px 0.000729 -0.000019 4Cl 1py 0.000383 -0.000004 4Cl 2pz 0.005117 -0.000625 4Cl 2px -0.002502 -0.000034 4Cl 2py -0.001312 -0.000039 4Cl 3pz -0.012623 0.000092 4Cl 3px 0.005952 0.000749 4Cl 3py 0.003114 0.000445 4Cl 4pz 0.028376 0.005061 4Cl 4px -0.012096 -0.003052 4Cl 4py -0.006271 -0.001657 4Cl 5pz -0.035436 0.007310 4Cl 5px 0.008839 -0.016765 4Cl 5py 0.004228 -0.009446 4Cl 1dz2 -0.007223 -0.001817 4Cl 1dxz 0.004598 -0.001298 4Cl 1dyz 0.002283 -0.000800 4Cl 1dx2y2 -0.001355 0.000623 4Cl 1dxy -0.002128 0.001006 4Cl 2dz2 0.015229 0.003697 4Cl 2dxz -0.007469 0.007812 4Cl 2dyz -0.003527 0.004555 4Cl 2dx2y2 0.002811 -0.002504 4Cl 2dxy 0.004514 -0.003927 4Cl 1f0 -0.004493 -0.002112 4Cl 1f+1 0.004541 0.001229 4Cl 1f-1 0.002365 0.000564 4Cl 1f+2 0.000038 -0.000337 4Cl 1f-2 0.000451 -0.000407 4Cl 1f+3 0.000007 -0.000014 4Cl 1f-3 -0.000881 -0.001560 5Cl 1s -0.002549 -0.001863 5Cl 2s 0.008988 0.006117 5Cl 3s 0.012608 0.009468 5Cl 4s -0.009172 -0.009050 5Cl 5s -0.009715 -0.000956 5Cl 1pz -0.001516 0.000253 5Cl 1px -0.000664 0.000017 5Cl 1py 0.000382 -0.000012 5Cl 2pz 0.005223 -0.000673 5Cl 2px 0.002277 0.000033 5Cl 2py -0.001312 -0.000011 5Cl 3pz -0.012872 0.000169 5Cl 3px -0.005394 -0.000687 5Cl 3py 0.003111 0.000383 5Cl 4pz 0.028866 0.005026 5Cl 4px 0.010833 0.002704 5Cl 4py -0.006257 -0.001545 5Cl 5pz -0.035912 0.007822 5Cl 5px -0.007271 0.016358 5Cl 5py 0.004141 -0.009545 5Cl 1dz2 -0.007542 -0.001718 5Cl 1dxz -0.004105 0.001409 5Cl 1dyz 0.002395 -0.000811 5Cl 1dx2y2 -0.001166 0.000558 5Cl 1dxy 0.002030 -0.000985 5Cl 2dz2 0.015740 0.003134 5Cl 2dxz 0.006454 -0.008003 5Cl 2dyz -0.003772 0.004628 5Cl 2dx2y2 0.002513 -0.002131 5Cl 2dxy -0.004367 0.003754 5Cl 1f0 -0.004933 -0.002202 5Cl 1f+1 -0.004021 -0.001056 5Cl 1f-1 0.002339 0.000617 5Cl 1f+2 0.000328 -0.000263 5Cl 1f-2 -0.000565 0.000475 5Cl 1f+3 -0.000005 -0.000009 5Cl 1f-3 -0.000909 -0.001516 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.467259 3.108415 1 N : 0.114270 -0.340802 2 O : -0.100885 -0.299226 3 Cl: -0.494147 0.177094 4 Cl: -0.493359 0.177275 5 Cl: -0.493137 0.177244 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.510266 s : 6.510266 pz : 4.162605 p : 12.556027 px : 4.197158 py : 4.196265 dz2 : 1.158496 d : 6.465133 dxz : 1.424305 dyz : 1.426822 dx2y2 : 1.226994 dxy : 1.228517 f0 : 0.000500 f : 0.001315 f+1 : 0.000209 f-1 : 0.000207 f+2 : 0.000091 f-2 : 0.000090 f+3 : 0.000086 f-3 : 0.000132 1 N s : 3.694077 s : 3.694077 pz : 0.848006 p : 3.077093 px : 1.114343 py : 1.114743 dz2 : 0.016954 d : 0.105303 dxz : 0.043654 dyz : 0.043652 dx2y2 : 0.000520 dxy : 0.000523 f0 : 0.003059 f : 0.009257 f+1 : 0.003048 f-1 : 0.003050 f+2 : 0.000050 f-2 : 0.000050 f+3 : 0.000001 f-3 : 0.000001 2 O s : 3.869854 s : 3.869854 pz : 1.227629 p : 4.179953 px : 1.476291 py : 1.476032 dz2 : 0.016534 d : 0.047753 dxz : 0.015605 dyz : 0.015590 dx2y2 : 0.000012 dxy : 0.000012 f0 : 0.001195 f : 0.003326 f+1 : 0.001064 f-1 : 0.001063 f+2 : 0.000002 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 3 Cls : 5.948080 s : 5.948080 pz : 3.892973 p : 11.522357 px : 3.897155 py : 3.732229 dz2 : 0.003586 d : 0.022214 dxz : 0.000876 dyz : 0.006519 dx2y2 : 0.006410 dxy : 0.004823 f0 : 0.000158 f : 0.001496 f+1 : 0.000015 f-1 : 0.000283 f+2 : 0.000332 f-2 : 0.000098 f+3 : 0.000246 f-3 : 0.000363 4 Cls : 5.947978 s : 5.947978 pz : 3.892778 p : 11.521729 px : 3.771491 py : 3.857459 dz2 : 0.003570 d : 0.022157 dxz : 0.005144 dyz : 0.002231 dx2y2 : 0.005236 dxy : 0.005976 f0 : 0.000158 f : 0.001495 f+1 : 0.000218 f-1 : 0.000079 f+2 : 0.000161 f-2 : 0.000269 f+3 : 0.000247 f-3 : 0.000363 5 Cls : 5.948033 s : 5.948033 pz : 3.885647 p : 11.521437 px : 3.778768 py : 3.857022 dz2 : 0.003698 d : 0.022172 dxz : 0.005154 dyz : 0.002398 dx2y2 : 0.005083 dxy : 0.005838 f0 : 0.000162 f : 0.001496 f+1 : 0.000215 f-1 : 0.000082 f+2 : 0.000172 f-2 : 0.000289 f+3 : 0.000233 f-3 : 0.000343 SPIN 0 Fes : 0.074943 s : 0.074943 pz : 0.039749 p : 0.078822 px : 0.019549 py : 0.019524 dz2 : 0.768318 d : 2.954696 dxz : 0.325595 dyz : 0.326784 dx2y2 : 0.766162 dxy : 0.767837 f0 : 0.000017 f : -0.000046 f+1 : -0.000044 f-1 : -0.000044 f+2 : 0.000010 f-2 : 0.000009 f+3 : 0.000004 f-3 : 0.000002 1 N s : 0.042614 s : 0.042614 pz : -0.015925 p : -0.377599 px : -0.180886 py : -0.180788 dz2 : 0.005624 d : -0.006824 dxz : -0.006362 dyz : -0.006327 dx2y2 : 0.000116 dxy : 0.000125 f0 : 0.000247 f : 0.001007 f+1 : 0.000355 f-1 : 0.000356 f+2 : 0.000025 f-2 : 0.000024 f+3 : -0.000000 f-3 : 0.000000 2 O s : -0.017226 s : -0.017226 pz : 0.012133 p : -0.280419 px : -0.146316 py : -0.146236 dz2 : -0.000339 d : -0.001780 dxz : -0.000723 dyz : -0.000718 dx2y2 : -0.000000 dxy : -0.000000 f0 : 0.000122 f : 0.000200 f+1 : 0.000039 f-1 : 0.000039 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 3 Cls : -0.000410 s : -0.000410 pz : 0.056754 p : 0.174141 px : 0.070673 py : 0.046714 dz2 : -0.000064 d : 0.003193 dxz : 0.000313 dyz : 0.001279 dx2y2 : 0.000175 dxy : 0.001490 f0 : 0.000017 f : 0.000171 f+1 : -0.000000 f-1 : 0.000018 f+2 : 0.000041 f-2 : 0.000033 f+3 : 0.000053 f-3 : 0.000010 4 Cls : -0.000404 s : -0.000404 pz : 0.056690 p : 0.174300 px : 0.053345 py : 0.064265 dz2 : -0.000059 d : 0.003209 dxz : 0.001041 dyz : 0.000561 dx2y2 : 0.001148 dxy : 0.000519 f0 : 0.000017 f : 0.000170 f+1 : 0.000013 f-1 : 0.000004 f+2 : 0.000035 f-2 : 0.000039 f+3 : 0.000053 f-3 : 0.000009 5 Cls : -0.000408 s : -0.000408 pz : 0.058934 p : 0.174265 px : 0.051194 py : 0.064137 dz2 : -0.000015 d : 0.003214 dxz : 0.001022 dyz : 0.000588 dx2y2 : 0.001129 dxy : 0.000490 f0 : 0.000013 f : 0.000172 f+1 : 0.000018 f-1 : 0.000006 f+2 : 0.000037 f-2 : 0.000039 f+3 : 0.000050 f-3 : 0.000009 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.699830 3.013869 1 N : -0.069362 -0.295811 2 O : 0.135389 -0.275629 3 Cl: -0.122263 0.185735 4 Cl: -0.122110 0.185923 5 Cl: -0.121823 0.185913 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.389014 s : 6.389014 pz : 4.296637 p : 12.922833 px : 4.313096 py : 4.313100 dz2 : 1.379447 d : 7.385605 dxz : 1.565372 dyz : 1.565225 dx2y2 : 1.438103 dxy : 1.437458 f0 : 0.001166 f : 0.002378 f+1 : 0.000272 f-1 : 0.000269 f+2 : 0.000164 f-2 : 0.000163 f+3 : 0.000124 f-3 : 0.000220 1 N s : 3.265972 s : 3.265972 pz : 1.237414 p : 3.359600 px : 1.061233 py : 1.060953 dz2 : 0.141145 d : 0.403873 dxz : 0.130036 dyz : 0.129985 dx2y2 : 0.001343 dxy : 0.001364 f0 : 0.016914 f : 0.039917 f+1 : 0.011327 f-1 : 0.011308 f+2 : 0.000184 f-2 : 0.000180 f+3 : 0.000001 f-3 : 0.000002 2 O s : 3.491130 s : 3.491130 pz : 1.421591 p : 4.240926 px : 1.409782 py : 1.409553 dz2 : 0.053142 d : 0.119643 dxz : 0.033244 dyz : 0.033212 dx2y2 : 0.000022 dxy : 0.000022 f0 : 0.005212 f : 0.012912 f+1 : 0.003847 f-1 : 0.003841 f+2 : 0.000006 f-2 : 0.000007 f+3 : 0.000000 f-3 : 0.000000 3 Cls : 5.726335 s : 5.726335 pz : 3.831106 p : 11.358880 px : 3.831980 py : 3.695794 dz2 : 0.005416 d : 0.034119 dxz : 0.001389 dyz : 0.010588 dx2y2 : 0.009973 dxy : 0.006754 f0 : 0.000295 f : 0.002929 f+1 : 0.000030 f-1 : 0.000630 f+2 : 0.000613 f-2 : 0.000213 f+3 : 0.000512 f-3 : 0.000637 4 Cls : 5.726467 s : 5.726467 pz : 3.831030 p : 11.358619 px : 3.728214 py : 3.799375 dz2 : 0.005412 d : 0.034096 dxz : 0.008356 dyz : 0.003606 dx2y2 : 0.007602 dxy : 0.009120 f0 : 0.000294 f : 0.002927 f+1 : 0.000485 f-1 : 0.000175 f+2 : 0.000319 f-2 : 0.000505 f+3 : 0.000512 f-3 : 0.000637 5 Cls : 5.726424 s : 5.726424 pz : 3.824682 p : 11.358361 px : 3.734646 py : 3.799032 dz2 : 0.005588 d : 0.034110 dxz : 0.008400 dyz : 0.003872 dx2y2 : 0.007345 dxy : 0.008904 f0 : 0.000298 f : 0.002929 f+1 : 0.000487 f-1 : 0.000183 f+2 : 0.000337 f-2 : 0.000534 f+3 : 0.000486 f-3 : 0.000605 SPIN 0 Fes : 0.017719 s : 0.017719 pz : 0.045746 p : 0.082805 px : 0.018533 py : 0.018527 dz2 : 0.752737 d : 2.913395 dxz : 0.315612 dyz : 0.317343 dx2y2 : 0.762791 dxy : 0.764911 f0 : 0.000010 f : -0.000050 f+1 : -0.000054 f-1 : -0.000054 f+2 : 0.000020 f-2 : 0.000019 f+3 : 0.000003 f-3 : 0.000006 1 N s : 0.023305 s : 0.023305 pz : 0.008924 p : -0.297621 px : -0.153316 py : -0.153229 dz2 : 0.015075 d : -0.019402 dxz : -0.017958 dyz : -0.017910 dx2y2 : 0.000675 dxy : 0.000716 f0 : 0.000432 f : -0.002092 f+1 : -0.001374 f-1 : -0.001381 f+2 : 0.000119 f-2 : 0.000111 f+3 : 0.000000 f-3 : 0.000001 2 O s : 0.000752 s : 0.000752 pz : 0.015348 p : -0.255908 px : -0.135668 py : -0.135587 dz2 : 0.000068 d : -0.018370 dxz : -0.009212 dyz : -0.009215 dx2y2 : -0.000006 dxy : -0.000006 f0 : 0.000057 f : -0.002102 f+1 : -0.001077 f-1 : -0.001078 f+2 : -0.000002 f-2 : -0.000002 f+3 : -0.000000 f-3 : 0.000000 3 Cls : 0.001789 s : 0.001789 pz : 0.052384 p : 0.169961 px : 0.067750 py : 0.049827 dz2 : 0.000525 d : 0.012703 dxz : 0.000831 dyz : 0.004829 dx2y2 : 0.002216 dxy : 0.004302 f0 : 0.000144 f : 0.001282 f+1 : 0.000004 f-1 : 0.000141 f+2 : 0.000328 f-2 : 0.000151 f+3 : 0.000315 f-3 : 0.000199 4 Cls : 0.001787 s : 0.001787 pz : 0.052372 p : 0.170150 px : 0.054919 py : 0.062859 dz2 : 0.000532 d : 0.012707 dxz : 0.003836 dyz : 0.001824 dx2y2 : 0.003761 dxy : 0.002754 f0 : 0.000143 f : 0.001280 f+1 : 0.000107 f-1 : 0.000038 f+2 : 0.000197 f-2 : 0.000282 f+3 : 0.000314 f-3 : 0.000198 5 Cls : 0.001786 s : 0.001786 pz : 0.054526 p : 0.170125 px : 0.052844 py : 0.062755 dz2 : 0.000624 d : 0.012720 dxz : 0.003851 dyz : 0.001944 dx2y2 : 0.003662 dxy : 0.002640 f0 : 0.000129 f : 0.001282 f+1 : 0.000128 f-1 : 0.000045 f+2 : 0.000209 f-2 : 0.000289 f+3 : 0.000296 f-3 : 0.000187 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Fe 25.5327 26.0000 0.4673 6.5126 4.3647 2.1478 1 N 6.8857 7.0000 0.1143 3.3219 3.2446 0.0772 2 O 8.1009 8.0000 -0.1009 2.3110 2.2651 0.0459 3 Cl 17.4941 17.0000 -0.4941 0.9168 0.9017 0.0151 4 Cl 17.4934 17.0000 -0.4934 0.9176 0.9025 0.0151 5 Cl 17.4931 17.0000 -0.4931 0.9181 0.9030 0.0151 Mayer bond orders larger than 0.1 B( 0-Fe, 1-N ) : 1.4258 B( 0-Fe, 2-O ) : 0.4134 B( 0-Fe, 3-Cl) : 0.8412 B( 0-Fe, 4-Cl) : 0.8422 B( 0-Fe, 5-Cl) : 0.8422 B( 1-N , 2-O ) : 1.7807 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 12 sec Total time .... 12.300 sec Sum of individual times .... 12.037 sec ( 97.9%) Fock matrix formation .... 10.981 sec ( 89.3%) Split-RI-J .... 3.621 sec ( 33.0% of F) XC integration .... 3.614 sec ( 32.9% of F) Basis function eval. .... 0.633 sec ( 17.5% of XC) Density eval. .... 1.094 sec ( 30.3% of XC) XC-Functional eval. .... 0.093 sec ( 2.6% of XC) XC-Potential eval. .... 1.644 sec ( 45.5% of XC) Diagonalization .... 0.222 sec ( 1.8%) Density matrix formation .... 0.015 sec ( 0.1%) Population analysis .... 0.093 sec ( 0.8%) Initial guess .... 0.018 sec ( 0.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.010 sec ( 0.1%) DIIS solution .... 0.072 sec ( 0.6%) Grid generation .... 0.636 sec ( 5.2%) ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD3 V3.1 Rev 1 USING Becke-Johnson damping ------------------------------------------------------------------------------- The BP86 functional is recognized Active option DFTDOPT ... 4 molecular C6(AA) [au] = 2544.752524 DFT-D V3 parameters s6 scaling factor : 1.0000 a1 scaling factor : 0.3946 s8 scaling factor : 3.2822 a2 scaling factor : 4.8516 ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000 Edisp/kcal,au: -9.841728556548 -0.015683791104 E6 /kcal : -2.671179681 E8 /kcal : -7.170548875 % E8 : 72.858632852 ------------------------- ---------------- Dispersion correction -0.015683791 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2775.093316604599 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... fe3cl1no.gbw Electron density file ... fe3cl1no.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.033319, -0.019789 0.033443) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.01909 0.01009 0.88310 Nuclear contribution : 0.05726 -0.03127 -2.66892 ----------------------------------------- Total Dipole Moment : 0.03817 -0.02118 -1.78582 ----------------------------------------- Magnitude (a.u.) : 1.78636 Magnitude (Debye) : 4.54056 Timings for individual modules: Sum of individual times ... 71.982 sec (= 1.200 min) GTO integral calculation ... 0.452 sec (= 0.008 min) 0.6 % SCF iterations ... 64.566 sec (= 1.076 min) 89.7 % SCF Gradient evaluation ... 6.879 sec (= 0.115 min) 9.6 % Geometry relaxation ... 0.085 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 12 seconds 338 msec