***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient 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 : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response Willem Van den Heuvel : Paramagnetic NMR 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, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF Ed Valeev, F. Pavosevic, A. Kumar : 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) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED Core in use : SkylakeX Copyright (c) 2011-2014, The OpenBLAS Project ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: aug-cc-pVTZ H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992) He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994) Li-Be, Na : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) Mg : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993) Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005) N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006) Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005) The basis set includes element-specific modifications. Your calculation utilizes the basis: aug-cc-pVT(+d)Z Al - Ar: T.H. Dunning, Jr., K. A. Peterson and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry optimizations can change the point-group symmetry! WARNING: Instead of the default, updated atomic masses from 2016 are used. WARNING: The environment variable RSH_COMMAND is not set! ===> : All Displacements for the Numerical Hessian calculation will be started on localhost WARNING: Numerical Frequencies Analysis needs Gradient calculation ===> : Will do Numerical Gradient calculation !!! WARNING: Symmetry is not implemented for Numerical Hessian or Gradient calculations ===> : Turning off Symmetry WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD WARNING: Post HF methods need fully converged wavefunctions ===> : Setting SCFConvForced true You can overwrite this default with %scf ConvForced false WARNING: MDCI localization with Augmented Hessian Foster-Boys ===> : Switching off randomization! INFO : the flag for use of the SHARK integral package has been found! ================================================================================ INPUT FILE ================================================================================ NAME = ph3.h2o-opt-freq-ccsdt-tz3.inp | 1> #Water-Phosphine Complex, Conformer 1: CCSD(T) Triple Zeta | 2> # | 3> !CCSD(T) verytightscf verytightopt numfreq usesym | 4> !Mass2016 | 5> %geom TolE 1e-9 | 6> TolMaxD 1e-6 | 7> TolMaxG 1e-6 | 8> EnforceStrictConvergence TRUE | 9> MaxIter 200 | 10> end | 11> %basis basis "aug-cc-pvtz" | 12> NewGTO P "aug-cc-pvt(+d)z" end | 13> end | 14> %output | 15> PrintLevel normal | 16> Print[ P_Basis ] 2 | 17> Print[ P_Cartesian ] 1 | 18> Print[ P_Symmetry ] 1 | 19> Print[ P_Internal ] 1 | 20> end | 21> %maxcore 16000 | 22> %pal | 23> nprocs 6 | 24> end | 25> | 26> * int 0 1 | 27> P 0 0 0 0.000000000000 0.00000000 0.00000000 | 28> H 1 0 0 1.414325994752 0.00000000 0.00000000 | 29> H 1 2 0 1.414326241773 94.43371448 0.00000000 | 30> H 1 2 3 1.413958515011 94.47313276 265.15134738 | 31> H 1 2 3 2.644376027283 125.82118538 141.36335470 | 32> O 5 1 2 0.965068566689 170.42707544 114.84273566 | 33> H 6 5 1 0.961426924973 104.26934804 180.01374712 | 34> * | 35> | 36> | 37> | 38> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Z-matrix Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 1.0000e-09 Eh Max. Gradient TolMAXG .... 1.0000e-06 Eh/bohr RMS Gradient TolRMSG .... 8.0000e-06 Eh/bohr Max. Displacement TolMAXD .... 1.0000e-06 bohr RMS Displacement TolRMSD .... 1.0000e-04 bohr Strict Convergence .... True ------------------------------------------------------------------------------ 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 .... 3 The number of degrees of freedom .... 15 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(H 1,P 0) 1.4143 0.367685 2. B(H 2,P 0) 1.4143 0.367684 3. B(H 3,P 0) 1.4140 0.368181 4. B(H 4,P 0) 2.6444 0.004009 5. B(O 5,H 4) 0.9651 0.510364 6. B(H 6,O 5) 0.9614 0.517238 7. A(H 1,P 0,H 3) 94.4731 0.343519 8. A(H 2,P 0,H 3) 94.4728 0.343519 9. A(H 1,P 0,H 2) 94.4337 0.343441 10. A(H 1,P 0,H 4) 125.8212 0.180497 11. A(H 2,P 0,H 4) 125.8900 0.180497 12. A(H 3,P 0,H 4) 113.8229 0.180525 13. A(P 0,H 4,O 5) 170.4271 0.176158 14. A(H 4,O 5,H 6) 104.2693 0.320580 15. D(O 5,H 4,P 0,H 1) 114.8427 0.001502 16. D(O 5,H 4,P 0,H 3) -0.2341 0.001502 17. D(O 5,H 4,P 0,H 2) -115.3673 0.001502 18. D(H 6,O 5,H 4,P 0) -179.9863 0.290367 ----------------------------------------------------------------- Number of atoms .... 7 Number of degrees of freedom .... 18 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- P 0.000000 0.000000 0.000000 H 1.414326 0.000000 0.000000 H -0.109335 1.410094 0.000000 H -0.110277 -0.119149 1.404607 H -1.547641 -1.674869 -1.338785 O -2.159263 -2.337714 -1.682169 H -2.086976 -2.254650 -2.637269 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 P 15.0000 0 30.974 0.000000 0.000000 0.000000 1 H 1.0000 0 1.008 2.672689 0.000000 0.000000 2 H 1.0000 0 1.008 -0.206614 2.664691 0.000000 3 H 1.0000 0 1.008 -0.208393 -0.225160 2.654323 4 H 1.0000 0 1.008 -2.924618 -3.165044 -2.529937 5 O 8.0000 0 15.995 -4.080416 -4.417639 -3.178838 6 H 1.0000 0 1.008 -3.943813 -4.260671 -4.983717 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- P 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.414325994752 0.00000000 0.00000000 H 1 2 0 1.414326241773 94.43371448 0.00000000 H 1 2 3 1.413958515011 94.47313276 265.15134738 H 1 2 3 2.644376027283 125.82118538 141.36335470 O 5 1 2 0.965068566689 170.42707544 114.84273566 H 6 5 1 0.961426924973 104.26934804 180.01374712 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- P 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.672688794167 0.00000000 0.00000000 H 1 2 0 2.672689260969 94.43371448 0.00000000 H 1 2 3 2.671994358097 94.47313276 265.15134738 H 1 2 3 4.997146486672 125.82118538 141.36335470 O 5 1 2 1.823715291498 170.42707544 114.84273566 H 6 5 1 1.816833585977 104.26934804 180.01374712 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type P : 42s17p4d2f contracted to 6s5p4d2f pattern {131313111/77111/1111/11} Group 2 Type H : 6s3p2d contracted to 4s3p2d pattern {3111/111/11} Group 3 Type O : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11} Atom 0P basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5O basis set group => 3 Atom 6H basis set group => 2 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 33.8700000000 0.0254948632 2 5.0950000000 0.1903627659 3 1.1590000000 0.8521620222 S 1 1 0.3258000000 1.0000000000 S 1 1 0.1027000000 1.0000000000 S 1 1 0.0252600000 1.0000000000 P 1 1 1.4070000000 1.0000000000 P 1 1 0.3880000000 1.0000000000 P 1 1 0.1020000000 1.0000000000 D 1 1 1.0570000000 1.0000000000 D 1 1 0.2470000000 1.0000000000 end; # Basis set for element : O NewGTO O S 8 1 15330.0000000000 0.0005201983 2 2299.0000000000 0.0040233448 3 522.4000000000 0.0207290833 4 147.3000000000 0.0810823271 5 47.5500000000 0.2362263521 6 16.7600000000 0.4435182094 7 6.2070000000 0.3586705887 8 0.6882000000 -0.0083497972 S 8 1 15330.0000000000 -0.0001972360 2 2299.0000000000 -0.0015350107 3 522.4000000000 -0.0079511839 4 147.3000000000 -0.0321134529 5 47.5500000000 -0.1002696430 6 16.7600000000 -0.2340471118 7 6.2070000000 -0.3014109278 8 0.6882000000 1.0349196495 S 1 1 1.7520000000 1.0000000000 S 1 1 0.2384000000 1.0000000000 S 1 1 0.0737600000 1.0000000000 P 3 1 34.4600000000 0.0411634896 2 7.7490000000 0.2577628359 3 2.2800000000 0.8024192744 P 1 1 0.7156000000 1.0000000000 P 1 1 0.2140000000 1.0000000000 P 1 1 0.0597400000 1.0000000000 D 1 1 2.3140000000 1.0000000000 D 1 1 0.6450000000 1.0000000000 D 1 1 0.2140000000 1.0000000000 F 1 1 1.4280000000 1.0000000000 F 1 1 0.5000000000 1.0000000000 end; # Basis set for element : P NewGTO P S 13 1 312400.0000000000 0.0000576896 2 46800.0000000000 0.0004482466 3 10650.0000000000 0.0023491311 4 3018.0000000000 0.0097815718 5 986.8000000000 0.0341429365 6 357.4000000000 0.1001929560 7 139.6000000000 0.2343461686 8 57.6300000000 0.3823918499 9 24.6000000000 0.3180529418 10 10.1200000000 0.0707709991 11 4.2830000000 -0.0018177896 12 1.8050000000 0.0021615617 13 0.2782000000 0.0004322494 S 13 1 312400.0000000000 -0.0000163802 2 46800.0000000000 -0.0001272335 3 10650.0000000000 -0.0006686252 4 3018.0000000000 -0.0027953037 5 986.8000000000 -0.0099282274 6 357.4000000000 -0.0302445665 7 139.6000000000 -0.0778847053 8 57.6300000000 -0.1567245715 9 24.6000000000 -0.1980427537 10 10.1200000000 0.0379712515 11 4.2830000000 0.5527515441 12 1.8050000000 0.5426114525 13 0.2782000000 -0.0096759429 S 13 1 312400.0000000000 0.0000068657 2 46800.0000000000 0.0000532820 3 10650.0000000000 0.0002804210 4 3018.0000000000 0.0011707898 5 986.8000000000 0.0041735911 6 357.4000000000 0.0127204967 7 139.6000000000 0.0331527664 8 57.6300000000 0.0676712468 9 24.6000000000 0.0898310189 10 10.1200000000 -0.0203052324 11 4.2830000000 -0.3132804090 12 1.8050000000 -0.5636879055 13 0.2782000000 1.1174940737 S 1 1 0.6158000000 1.0000000000 S 1 1 0.1055000000 1.0000000000 S 1 1 0.0409000000 1.0000000000 P 7 1 504.9000000000 0.0024336604 2 119.4000000000 0.0193055595 3 37.9600000000 0.0884731069 4 13.9500000000 0.2547019811 5 5.4570000000 0.4401992427 6 2.1770000000 0.3836320063 7 0.2877000000 -0.0039463371 P 7 1 504.9000000000 -0.0009542989 2 119.4000000000 -0.0076640257 3 37.9600000000 -0.0354659253 4 13.9500000000 -0.1061647164 5 5.4570000000 -0.1872105860 6 2.1770000000 -0.1814958198 7 0.2877000000 0.9916726446 P 1 1 0.8010000000 1.0000000000 P 1 1 0.0971400000 1.0000000000 P 1 1 0.0307000000 1.0000000000 D 1 1 3.1200000000 1.0000000000 D 1 1 0.6480000000 1.0000000000 D 1 1 0.2180000000 1.0000000000 D 1 1 0.0775000000 1.0000000000 F 1 1 0.4520000000 1.0000000000 F 1 1 0.1650000000 1.0000000000 end; ************************************************************ * Program running with 6 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021 ------------------------------------------------------------------------------ Reading SHARK input file ph3.h2o-opt-freq-ccsdt-tz3.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 76 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 2926 Shell pairs after pre-screening ... 2844 Total number of primitive shell pairs ... 11675 Primitive shell pairs kept ... 9601 la=0 lb=0: 485 shell pairs la=1 lb=0: 727 shell pairs la=1 lb=1: 294 shell pairs la=2 lb=0: 511 shell pairs la=2 lb=1: 394 shell pairs la=2 lb=2: 145 shell pairs la=3 lb=0: 121 shell pairs la=3 lb=1: 93 shell pairs la=3 lb=2: 64 shell pairs la=3 lb=3: 10 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 52.932128694342 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 46.6 MB ************************************************************ * Program running with 6 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) General Settings: Integral files IntName .... ph3.h2o-opt-freq-ccsdt-tz3 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 28 Basis Dimension Dim .... 216 Nuclear Repulsion ENuc .... 52.9321286943 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 Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 20 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 16 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold I (grad. norm) .... 2.000e-06 Converg. threshold II (energy diff.) .... 1.000e-09 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 0.010 NR start threshold (gradient norm) .... 0.001 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Orbital update algorithm .... Taylor White noise on init. David. guess .... on Maximum white noise .... 0.010 Quad. conv. algorithm .... NR SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 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 .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-12 Eh Primitive CutOff TCut .... 1.000e-14 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 1 Energy Change TolE .... 1.000e-09 Eh 1-El. energy change .... 1.000e-06 Eh Orbital Gradient TolG .... 2.000e-06 Orbital Rotation angle TolX .... 2.000e-06 DIIS Error TolErr .... 1.000e-08 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.534e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.007 sec ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Time for model grid setup = 0.032 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... -> Generating integrals - -> L=0 0 : 0.002 sec done= 24970 skipped= 212 prim-skipped= 0 -> L=1 0 : 0.002 sec done= 37145 skipped= 492 prim-skipped= 0 -> L=1 1 : 0.001 sec done= 14875 skipped= 247 prim-skipped= 0 -> L=2 0 : 0.001 sec done= 26199 skipped= 295 prim-skipped= 0 -> L=2 1 : 0.001 sec done= 20198 skipped= 248 prim-skipped= 0 -> L=2 2 : 0.001 sec done= 7507 skipped= 33 prim-skipped= 0 -> L=3 0 : 0.001 sec done= 6274 skipped= 18 prim-skipped= 0 -> L=3 1 : 0.001 sec done= 4820 skipped= 16 prim-skipped= 0 -> L=3 2 : 0.002 sec done= 3328 skipped= 0 prim-skipped= 0 -> L=3 3 : 0.001 sec done= 520 skipped= 0 prim-skipped= 0 done ( 0.0 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) 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 ( 0.1 sec) ------------------ -------------- SCF ITERATIONS -------------- *** Starting incremental Fock matrix formation *** ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.015 sec done= 18312 (= 94.7%) skipped= 1034 -> L=1 0 0 0: 0.039 sec done= 54287 (= 93.7%) skipped= 3678 -> L=1 0 1 0: 0.041 sec done= 40073 (= 93.1%) skipped= 2949 -> L=1 1 0 0: 0.022 sec done= 21824 (= 93.1%) skipped= 1617 -> L=1 1 1 0: 0.052 sec done= 32262 (= 92.2%) skipped= 2730 -> L=1 1 1 1: 0.015 sec done= 6435 (= 91.9%) skipped= 564 -> L=2 0 0 0: 0.027 sec done= 37884 (= 92.5%) skipped= 3068 -> RHF LowL loop time = 0.211 sec -> L=2 0 1 0: 0.069 sec done= 55942 (= 91.6%) skipped= 5120 -> L=2 0 1 1: 0.042 sec done= 22419 (= 91.3%) skipped= 2125 -> L=2 0 2 0: 0.033 sec done= 19315 (= 90.1%) skipped= 2117 -> L=2 1 0 0: 0.027 sec done= 28888 (= 91.6%) skipped= 2644 -> L=2 1 1 0: 0.069 sec done= 42597 (= 90.6%) skipped= 4436 -> L=2 1 2 0: 0.071 sec done= 29510 (= 89.2%) skipped= 3569 -> L=2 2 0 0: 0.016 sec done= 10954 (= 91.7%) skipped= 996 -> L=3 0 0 0: 0.014 sec done= 9318 (= 92.7%) skipped= 739 -> L=3 2 0 0: 0.017 sec done= 5013 (= 94.7%) skipped= 283 -> L=3 2 1 0: 0.037 sec done= 7426 (= 94.0%) skipped= 473 -> L=3 2 1 1: 0.022 sec done= 2974 (= 93.7%) skipped= 199 -> L=3 2 2 0: 0.035 sec done= 5150 (= 92.5%) skipped= 416 -> L=3 2 2 1: 0.050 sec done= 3897 (= 90.9%) skipped= 392 -> L=3 2 2 2: 0.030 sec done= 1442 (= 91.0%) skipped= 143 -> L=3 2 3 0: 0.015 sec done= 1251 (= 94.3%) skipped= 75 -> L=3 2 3 1: 0.022 sec done= 935 (= 91.9%) skipped= 82 -> L=3 2 3 2: 0.007 sec done= 322 (= 94.4%) skipped= 19 -> L=3 3 0 0: 0.006 sec done= 932 (= 96.1%) skipped= 38 -> L=3 3 1 1: 0.007 sec done= 554 (= 95.2%) skipped= 28 -> L=3 3 2 0: 0.011 sec done= 960 (= 94.1%) skipped= 60 -> L=3 3 2 1: 0.015 sec done= 728 (= 92.4%) skipped= 60 -> L=3 3 2 2: 0.009 sec done= 269 (= 92.8%) skipped= 21 -> L=3 3 3 0: 0.005 sec done= 230 (= 95.0%) skipped= 12 -> L=3 3 3 1: 0.006 sec done= 172 (= 92.5%) skipped= 14 -> L=3 3 3 2: 0.004 sec done= 122 (= 95.3%) skipped= 6 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.639 sec -> L=0 0 1 3: 0.021 sec done= 6970 (= 93.4%) skipped= 490 -> L=0 1 0 3: 0.026 sec done= 13508 (= 93.4%) skipped= 952 -> L=0 1 1 3: 0.023 sec done= 10285 (= 92.6%) skipped= 825 -> L=0 1 2 2: 0.032 sec done= 15972 (= 92.1%) skipped= 1366 -> L=0 1 3 3: 0.006 sec done= 1153 (= 95.4%) skipped= 56 -> L=0 2 0 3: 0.019 sec done= 9353 (= 91.5%) skipped= 870 -> L=0 2 1 3: 0.020 sec done= 7078 (= 90.1%) skipped= 782 -> L=0 2 2 2: 0.032 sec done= 10953 (= 89.3%) skipped= 1307 -> L=0 3 0 3: 0.006 sec done= 1112 (= 88.1%) skipped= 150 -> L=0 3 1 1: 0.023 sec done= 5502 (= 91.4%) skipped= 518 -> L=0 3 1 2: 0.033 sec done= 7201 (= 88.5%) skipped= 933 -> L=0 3 1 3: 0.012 sec done= 1731 (= 89.6%) skipped= 200 -> L=0 3 2 2: 0.017 sec done= 2673 (= 88.8%) skipped= 336 -> L=1 1 1 2: 0.051 sec done= 17117 (= 90.3%) skipped= 1849 -> L=1 1 1 3: 0.018 sec done= 4118 (= 91.5%) skipped= 381 -> L=1 1 2 2: 0.027 sec done= 6405 (= 91.3%) skipped= 607 -> L=1 2 1 2: 0.042 sec done= 11126 (= 87.7%) skipped= 1560 -> L=1 2 1 3: 0.028 sec done= 5351 (= 88.5%) skipped= 695 -> L=1 2 2 2: 0.050 sec done= 8305 (= 88.1%) skipped= 1123 -> L=1 3 1 3: 0.007 sec done= 654 (= 89.7%) skipped= 75 -> L=1 3 2 2: 0.022 sec done= 2052 (= 89.3%) skipped= 245 -> L=2 2 2 2: 0.019 sec done= 1530 (= 85.3%) skipped= 264 ->Total LIBINT loop time = 0.551 sec ---------------------------- ! ITERATION 0 ! ---------------------------- Total Energy : -418.418335217075 Eh Energy Change : -418.418335217075 Eh MAX-DP : 0.073359931904 RMS-DP : 0.000722413399 Actual Damping : 0.7000 Actual Level Shift : 0.2500 Eh ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.015 sec done= 17852 (= 92.3%) skipped= 1494 -> L=1 0 0 0: 0.038 sec done= 52770 (= 91.0%) skipped= 5195 -> L=1 0 1 0: 0.040 sec done= 38871 (= 90.4%) skipped= 4151 -> L=1 1 0 0: 0.021 sec done= 21320 (= 91.0%) skipped= 2121 -> L=1 1 1 0: 0.053 sec done= 31594 (= 90.3%) skipped= 3398 -> L=1 1 1 1: 0.015 sec done= 6334 (= 90.5%) skipped= 665 -> L=2 0 0 0: 0.026 sec done= 36840 (= 90.0%) skipped= 4112 -> RHF LowL loop time = 0.208 sec -> L=2 0 1 0: 0.069 sec done= 54359 (= 89.0%) skipped= 6703 -> L=2 0 1 1: 0.041 sec done= 21843 (= 89.0%) skipped= 2701 -> L=2 0 2 0: 0.035 sec done= 18717 (= 87.3%) skipped= 2715 -> L=2 1 0 0: 0.027 sec done= 28108 (= 89.1%) skipped= 3424 -> L=2 1 1 0: 0.072 sec done= 41437 (= 88.1%) skipped= 5596 -> L=2 1 2 0: 0.070 sec done= 28563 (= 86.3%) skipped= 4516 -> L=2 2 0 0: 0.016 sec done= 10621 (= 88.9%) skipped= 1329 -> L=3 0 0 0: 0.013 sec done= 9034 (= 89.8%) skipped= 1023 -> L=3 2 0 0: 0.015 sec done= 4947 (= 93.4%) skipped= 349 -> L=3 2 1 0: 0.036 sec done= 7280 (= 92.2%) skipped= 619 -> L=3 2 1 1: 0.022 sec done= 2919 (= 92.0%) skipped= 254 -> L=3 2 2 0: 0.034 sec done= 4980 (= 89.5%) skipped= 586 -> L=3 2 2 1: 0.049 sec done= 3784 (= 88.2%) skipped= 505 -> L=3 2 2 2: 0.028 sec done= 1395 (= 88.0%) skipped= 190 -> L=3 2 3 0: 0.015 sec done= 1192 (= 89.9%) skipped= 134 -> L=3 2 3 1: 0.022 sec done= 901 (= 88.6%) skipped= 116 -> L=3 2 3 2: 0.007 sec done= 309 (= 90.6%) skipped= 32 -> L=3 3 0 0: 0.005 sec done= 922 (= 95.1%) skipped= 48 -> L=3 3 1 1: 0.007 sec done= 547 (= 94.0%) skipped= 35 -> L=3 3 2 0: 0.011 sec done= 951 (= 93.2%) skipped= 69 -> L=3 3 2 1: 0.015 sec done= 724 (= 91.9%) skipped= 64 -> L=3 3 2 2: 0.008 sec done= 263 (= 90.7%) skipped= 27 -> L=3 3 3 0: 0.005 sec done= 226 (= 93.4%) skipped= 16 -> L=3 3 3 1: 0.006 sec done= 171 (= 91.9%) skipped= 15 -> L=3 3 3 2: 0.004 sec done= 121 (= 94.5%) skipped= 7 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.632 sec -> L=0 0 1 3: 0.020 sec done= 6753 (= 90.5%) skipped= 707 -> L=0 1 0 3: 0.025 sec done= 13095 (= 90.6%) skipped= 1365 -> L=0 1 1 3: 0.023 sec done= 9944 (= 89.5%) skipped= 1166 -> L=0 1 2 2: 0.031 sec done= 15441 (= 89.1%) skipped= 1897 -> L=0 1 3 3: 0.005 sec done= 1134 (= 93.8%) skipped= 75 -> L=0 2 0 3: 0.019 sec done= 9019 (= 88.2%) skipped= 1204 -> L=0 2 1 3: 0.020 sec done= 6810 (= 86.6%) skipped= 1050 -> L=0 2 2 2: 0.031 sec done= 10563 (= 86.2%) skipped= 1697 -> L=0 3 0 3: 0.006 sec done= 1074 (= 85.1%) skipped= 188 -> L=0 3 1 1: 0.021 sec done= 5307 (= 88.2%) skipped= 713 -> L=0 3 1 2: 0.032 sec done= 6932 (= 85.2%) skipped= 1202 -> L=0 3 1 3: 0.012 sec done= 1653 (= 85.6%) skipped= 278 -> L=0 3 2 2: 0.016 sec done= 2552 (= 84.8%) skipped= 457 -> L=1 1 1 2: 0.050 sec done= 16691 (= 88.0%) skipped= 2275 -> L=1 1 1 3: 0.018 sec done= 4002 (= 89.0%) skipped= 497 -> L=1 1 2 2: 0.026 sec done= 6217 (= 88.7%) skipped= 795 -> L=1 2 1 2: 0.041 sec done= 10807 (= 85.2%) skipped= 1879 -> L=1 2 1 3: 0.028 sec done= 5177 (= 85.6%) skipped= 869 -> L=1 2 2 2: 0.048 sec done= 8008 (= 84.9%) skipped= 1420 -> L=1 3 1 3: 0.007 sec done= 638 (= 87.5%) skipped= 91 -> L=1 3 2 2: 0.022 sec done= 1989 (= 86.6%) skipped= 308 -> L=2 2 2 2: 0.018 sec done= 1468 (= 81.8%) skipped= 326 ->Total LIBINT loop time = 0.534 sec ---------------------------- ! ITERATION 1 ! ---------------------------- Total Energy : -418.468320034352 Eh Energy Change : -0.049984817277 Eh MAX-DP : 0.052300046287 RMS-DP : 0.000533087150 Actual Damping : 0.7000 Actual Level Shift : 0.2500 Eh ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.015 sec done= 17789 (= 92.0%) skipped= 1557 -> L=1 0 0 0: 0.038 sec done= 52635 (= 90.8%) skipped= 5330 -> L=1 0 1 0: 0.040 sec done= 38785 (= 90.2%) skipped= 4237 -> L=1 1 0 0: 0.021 sec done= 21266 (= 90.7%) skipped= 2175 -> L=1 1 1 0: 0.052 sec done= 31506 (= 90.0%) skipped= 3486 -> L=1 1 1 1: 0.015 sec done= 6304 (= 90.1%) skipped= 695 -> L=2 0 0 0: 0.028 sec done= 36723 (= 89.7%) skipped= 4229 -> RHF LowL loop time = 0.208 sec -> L=2 0 1 0: 0.068 sec done= 54182 (= 88.7%) skipped= 6880 -> L=2 0 1 1: 0.041 sec done= 21756 (= 88.6%) skipped= 2788 -> L=2 0 2 0: 0.032 sec done= 18619 (= 86.9%) skipped= 2813 -> L=2 1 0 0: 0.027 sec done= 28027 (= 88.9%) skipped= 3505 -> L=2 1 1 0: 0.067 sec done= 41299 (= 87.8%) skipped= 5734 -> L=2 1 2 0: 0.069 sec done= 28453 (= 86.0%) skipped= 4626 -> L=2 2 0 0: 0.015 sec done= 10586 (= 88.6%) skipped= 1364 -> L=3 0 0 0: 0.013 sec done= 9004 (= 89.5%) skipped= 1053 -> L=3 2 0 0: 0.015 sec done= 4930 (= 93.1%) skipped= 366 -> L=3 2 1 0: 0.034 sec done= 7265 (= 92.0%) skipped= 634 -> L=3 2 1 1: 0.022 sec done= 2906 (= 91.6%) skipped= 267 -> L=3 2 2 0: 0.034 sec done= 4956 (= 89.0%) skipped= 610 -> L=3 2 2 1: 0.050 sec done= 3769 (= 87.9%) skipped= 520 -> L=3 2 2 2: 0.028 sec done= 1388 (= 87.6%) skipped= 197 -> L=3 2 3 0: 0.015 sec done= 1188 (= 89.6%) skipped= 138 -> L=3 2 3 1: 0.022 sec done= 896 (= 88.1%) skipped= 121 -> L=3 2 3 2: 0.006 sec done= 307 (= 90.0%) skipped= 34 -> L=3 3 0 0: 0.005 sec done= 922 (= 95.1%) skipped= 48 -> L=3 3 1 1: 0.007 sec done= 547 (= 94.0%) skipped= 35 -> L=3 3 2 0: 0.011 sec done= 950 (= 93.1%) skipped= 70 -> L=3 3 2 1: 0.015 sec done= 724 (= 91.9%) skipped= 64 -> L=3 3 2 2: 0.008 sec done= 263 (= 90.7%) skipped= 27 -> L=3 3 3 0: 0.005 sec done= 226 (= 93.4%) skipped= 16 -> L=3 3 3 1: 0.006 sec done= 171 (= 91.9%) skipped= 15 -> L=3 3 3 2: 0.004 sec done= 121 (= 94.5%) skipped= 7 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.619 sec -> L=0 0 1 3: 0.020 sec done= 6731 (= 90.2%) skipped= 729 -> L=0 1 0 3: 0.025 sec done= 13056 (= 90.3%) skipped= 1404 -> L=0 1 1 3: 0.023 sec done= 9910 (= 89.2%) skipped= 1200 -> L=0 1 2 2: 0.031 sec done= 15401 (= 88.8%) skipped= 1937 -> L=0 1 3 3: 0.005 sec done= 1133 (= 93.7%) skipped= 76 -> L=0 2 0 3: 0.019 sec done= 8986 (= 87.9%) skipped= 1237 -> L=0 2 1 3: 0.019 sec done= 6776 (= 86.2%) skipped= 1084 -> L=0 2 2 2: 0.031 sec done= 10509 (= 85.7%) skipped= 1751 -> L=0 3 0 3: 0.006 sec done= 1072 (= 84.9%) skipped= 190 -> L=0 3 1 1: 0.022 sec done= 5298 (= 88.0%) skipped= 722 -> L=0 3 1 2: 0.032 sec done= 6914 (= 85.0%) skipped= 1220 -> L=0 3 1 3: 0.012 sec done= 1646 (= 85.2%) skipped= 285 -> L=0 3 2 2: 0.016 sec done= 2542 (= 84.5%) skipped= 467 -> L=1 1 1 2: 0.050 sec done= 16640 (= 87.7%) skipped= 2326 -> L=1 1 1 3: 0.017 sec done= 3988 (= 88.6%) skipped= 511 -> L=1 1 2 2: 0.026 sec done= 6184 (= 88.2%) skipped= 828 -> L=1 2 1 2: 0.041 sec done= 10779 (= 85.0%) skipped= 1907 -> L=1 2 1 3: 0.028 sec done= 5164 (= 85.4%) skipped= 882 -> L=1 2 2 2: 0.048 sec done= 7976 (= 84.6%) skipped= 1452 -> L=1 3 1 3: 0.007 sec done= 637 (= 87.4%) skipped= 92 -> L=1 3 2 2: 0.022 sec done= 1978 (= 86.1%) skipped= 319 -> L=2 2 2 2: 0.018 sec done= 1464 (= 81.6%) skipped= 330 ->Total LIBINT loop time = 0.535 sec ***Turning on DIIS*** ---------------------------- ! ITERATION 2 ! ---------------------------- Total Energy : -418.496065636579 Eh Energy Change : -0.027745602228 Eh MAX-DP : 0.036622290127 RMS-DP : 0.000368523912 Actual Damping : 0.7000 Actual Level Shift : 0.2500 Eh DIIS-Error : 0.120313646726 ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.015 sec done= 17706 (= 91.5%) skipped= 1640 -> L=1 0 0 0: 0.038 sec done= 52366 (= 90.3%) skipped= 5599 -> L=1 0 1 0: 0.039 sec done= 38609 (= 89.7%) skipped= 4413 -> L=1 1 0 0: 0.021 sec done= 21177 (= 90.3%) skipped= 2264 -> L=1 1 1 0: 0.052 sec done= 31373 (= 89.7%) skipped= 3619 -> L=1 1 1 1: 0.015 sec done= 6274 (= 89.6%) skipped= 725 -> L=2 0 0 0: 0.027 sec done= 36539 (= 89.2%) skipped= 4413 -> RHF LowL loop time = 0.208 sec -> L=2 0 1 0: 0.070 sec done= 53862 (= 88.2%) skipped= 7200 -> L=2 0 1 1: 0.041 sec done= 21614 (= 88.1%) skipped= 2930 -> L=2 0 2 0: 0.034 sec done= 18486 (= 86.3%) skipped= 2946 -> L=2 1 0 0: 0.026 sec done= 27872 (= 88.4%) skipped= 3660 -> L=2 1 1 0: 0.074 sec done= 41137 (= 87.5%) skipped= 5896 -> L=2 1 2 0: 0.072 sec done= 28287 (= 85.5%) skipped= 4792 -> L=2 2 0 0: 0.016 sec done= 10532 (= 88.1%) skipped= 1418 -> L=3 0 0 0: 0.013 sec done= 8940 (= 88.9%) skipped= 1117 -> L=3 2 0 0: 0.015 sec done= 4908 (= 92.7%) skipped= 388 -> L=3 2 1 0: 0.037 sec done= 7237 (= 91.6%) skipped= 662 -> L=3 2 1 1: 0.023 sec done= 2897 (= 91.3%) skipped= 276 -> L=3 2 2 0: 0.037 sec done= 4928 (= 88.5%) skipped= 638 -> L=3 2 2 1: 0.049 sec done= 3765 (= 87.8%) skipped= 524 -> L=3 2 2 2: 0.028 sec done= 1384 (= 87.3%) skipped= 201 -> L=3 2 3 0: 0.015 sec done= 1180 (= 89.0%) skipped= 146 -> L=3 2 3 1: 0.021 sec done= 893 (= 87.8%) skipped= 124 -> L=3 2 3 2: 0.006 sec done= 303 (= 88.9%) skipped= 38 -> L=3 3 0 0: 0.005 sec done= 921 (= 94.9%) skipped= 49 -> L=3 3 1 1: 0.007 sec done= 546 (= 93.8%) skipped= 36 -> L=3 3 2 0: 0.010 sec done= 947 (= 92.8%) skipped= 73 -> L=3 3 2 1: 0.015 sec done= 723 (= 91.8%) skipped= 65 -> L=3 3 2 2: 0.008 sec done= 263 (= 90.7%) skipped= 27 -> L=3 3 3 0: 0.005 sec done= 226 (= 93.4%) skipped= 16 -> L=3 3 3 1: 0.006 sec done= 171 (= 91.9%) skipped= 15 -> L=3 3 3 2: 0.004 sec done= 120 (= 93.8%) skipped= 8 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.639 sec -> L=0 0 1 3: 0.020 sec done= 6698 (= 89.8%) skipped= 762 -> L=0 1 0 3: 0.025 sec done= 12983 (= 89.8%) skipped= 1477 -> L=0 1 1 3: 0.023 sec done= 9851 (= 88.7%) skipped= 1259 -> L=0 1 2 2: 0.030 sec done= 15333 (= 88.4%) skipped= 2005 -> L=0 1 3 3: 0.005 sec done= 1131 (= 93.5%) skipped= 78 -> L=0 2 0 3: 0.019 sec done= 8932 (= 87.4%) skipped= 1291 -> L=0 2 1 3: 0.019 sec done= 6744 (= 85.8%) skipped= 1116 -> L=0 2 2 2: 0.030 sec done= 10434 (= 85.1%) skipped= 1826 -> L=0 3 0 3: 0.006 sec done= 1062 (= 84.2%) skipped= 200 -> L=0 3 1 1: 0.021 sec done= 5270 (= 87.5%) skipped= 750 -> L=0 3 1 2: 0.032 sec done= 6870 (= 84.5%) skipped= 1264 -> L=0 3 1 3: 0.012 sec done= 1630 (= 84.4%) skipped= 301 -> L=0 3 2 2: 0.016 sec done= 2522 (= 83.8%) skipped= 487 -> L=1 1 1 2: 0.049 sec done= 16571 (= 87.4%) skipped= 2395 -> L=1 1 1 3: 0.017 sec done= 3966 (= 88.2%) skipped= 533 -> L=1 1 2 2: 0.026 sec done= 6138 (= 87.5%) skipped= 874 -> L=1 2 1 2: 0.040 sec done= 10734 (= 84.6%) skipped= 1952 -> L=1 2 1 3: 0.027 sec done= 5127 (= 84.8%) skipped= 919 -> L=1 2 2 2: 0.048 sec done= 7938 (= 84.2%) skipped= 1490 -> L=1 3 1 3: 0.007 sec done= 634 (= 87.0%) skipped= 95 -> L=1 3 2 2: 0.022 sec done= 1967 (= 85.6%) skipped= 330 -> L=2 2 2 2: 0.018 sec done= 1445 (= 80.5%) skipped= 349 ->Total LIBINT loop time = 0.529 sec ---------------------------- ! ITERATION 3 ! ---------------------------- Total Energy : -418.760479513974 Eh Energy Change : -0.264413877395 Eh MAX-DP : 0.085466286334 RMS-DP : 0.000915207790 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh DIIS-Error : 0.084834364473 DIIS coefficients: -1.01332 2.01332 ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.015 sec done= 17855 (= 92.3%) skipped= 1491 -> L=1 0 0 0: 0.038 sec done= 52888 (= 91.2%) skipped= 5077 -> L=1 0 1 0: 0.040 sec done= 38986 (= 90.6%) skipped= 4036 -> L=1 1 0 0: 0.022 sec done= 21379 (= 91.2%) skipped= 2062 -> L=1 1 1 0: 0.052 sec done= 31684 (= 90.5%) skipped= 3308 -> L=1 1 1 1: 0.015 sec done= 6349 (= 90.7%) skipped= 650 -> L=2 0 0 0: 0.026 sec done= 36917 (= 90.1%) skipped= 4035 -> RHF LowL loop time = 0.207 sec -> L=2 0 1 0: 0.067 sec done= 54520 (= 89.3%) skipped= 6542 -> L=2 0 1 1: 0.041 sec done= 21888 (= 89.2%) skipped= 2656 -> L=2 0 2 0: 0.033 sec done= 18787 (= 87.7%) skipped= 2645 -> L=2 1 0 0: 0.027 sec done= 28169 (= 89.3%) skipped= 3363 -> L=2 1 1 0: 0.067 sec done= 41593 (= 88.4%) skipped= 5440 -> L=2 1 2 0: 0.068 sec done= 28686 (= 86.7%) skipped= 4393 -> L=2 2 0 0: 0.015 sec done= 10673 (= 89.3%) skipped= 1277 -> L=3 0 0 0: 0.013 sec done= 9069 (= 90.2%) skipped= 988 -> L=3 2 0 0: 0.015 sec done= 4950 (= 93.5%) skipped= 346 -> L=3 2 1 0: 0.034 sec done= 7311 (= 92.6%) skipped= 588 -> L=3 2 1 1: 0.022 sec done= 2934 (= 92.5%) skipped= 239 -> L=3 2 2 0: 0.034 sec done= 5015 (= 90.1%) skipped= 551 -> L=3 2 2 1: 0.049 sec done= 3831 (= 89.3%) skipped= 458 -> L=3 2 2 2: 0.028 sec done= 1416 (= 89.3%) skipped= 169 -> L=3 2 3 0: 0.015 sec done= 1215 (= 91.6%) skipped= 111 -> L=3 2 3 1: 0.021 sec done= 914 (= 89.9%) skipped= 103 -> L=3 2 3 2: 0.007 sec done= 318 (= 93.3%) skipped= 23 -> L=3 3 0 0: 0.005 sec done= 923 (= 95.2%) skipped= 47 -> L=3 3 1 1: 0.007 sec done= 552 (= 94.8%) skipped= 30 -> L=3 3 2 0: 0.010 sec done= 957 (= 93.8%) skipped= 63 -> L=3 3 2 1: 0.015 sec done= 726 (= 92.1%) skipped= 62 -> L=3 3 2 2: 0.008 sec done= 263 (= 90.7%) skipped= 27 -> L=3 3 3 0: 0.005 sec done= 228 (= 94.2%) skipped= 14 -> L=3 3 3 1: 0.006 sec done= 171 (= 91.9%) skipped= 15 -> L=3 3 3 2: 0.004 sec done= 122 (= 95.3%) skipped= 6 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.616 sec -> L=0 0 1 3: 0.020 sec done= 6795 (= 91.1%) skipped= 665 -> L=0 1 0 3: 0.026 sec done= 13171 (= 91.1%) skipped= 1289 -> L=0 1 1 3: 0.023 sec done= 10000 (= 90.0%) skipped= 1110 -> L=0 1 2 2: 0.031 sec done= 15560 (= 89.7%) skipped= 1778 -> L=0 1 3 3: 0.005 sec done= 1137 (= 94.0%) skipped= 72 -> L=0 2 0 3: 0.019 sec done= 9082 (= 88.8%) skipped= 1141 -> L=0 2 1 3: 0.020 sec done= 6868 (= 87.4%) skipped= 992 -> L=0 2 2 2: 0.031 sec done= 10625 (= 86.7%) skipped= 1635 -> L=0 3 0 3: 0.006 sec done= 1080 (= 85.6%) skipped= 182 -> L=0 3 1 1: 0.021 sec done= 5339 (= 88.7%) skipped= 681 -> L=0 3 1 2: 0.032 sec done= 6998 (= 86.0%) skipped= 1136 -> L=0 3 1 3: 0.012 sec done= 1676 (= 86.8%) skipped= 255 -> L=0 3 2 2: 0.016 sec done= 2587 (= 86.0%) skipped= 422 -> L=1 1 1 2: 0.050 sec done= 16760 (= 88.4%) skipped= 2206 -> L=1 1 1 3: 0.019 sec done= 4017 (= 89.3%) skipped= 482 -> L=1 1 2 2: 0.026 sec done= 6247 (= 89.1%) skipped= 765 -> L=1 2 1 2: 0.041 sec done= 10878 (= 85.7%) skipped= 1808 -> L=1 2 1 3: 0.028 sec done= 5215 (= 86.3%) skipped= 831 -> L=1 2 2 2: 0.049 sec done= 8075 (= 85.6%) skipped= 1353 -> L=1 3 1 3: 0.007 sec done= 641 (= 87.9%) skipped= 88 -> L=1 3 2 2: 0.022 sec done= 2003 (= 87.2%) skipped= 294 -> L=2 2 2 2: 0.019 sec done= 1484 (= 82.7%) skipped= 310 ->Total LIBINT loop time = 0.537 sec ---------------------------- ! ITERATION 4 ! ---------------------------- Total Energy : -418.544429510693 Eh Energy Change : 0.216050003282 Eh MAX-DP : 0.013751035313 RMS-DP : 0.000133444922 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh DIIS-Error : 0.006914873658 DIIS coefficients: 0.08539 -0.12450 1.03911 ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.015 sec done= 17306 (= 89.5%) skipped= 2040 -> L=1 0 0 0: 0.038 sec done= 51629 (= 89.1%) skipped= 6336 -> L=1 0 1 0: 0.039 sec done= 38164 (= 88.7%) skipped= 4858 -> L=1 1 0 0: 0.021 sec done= 20912 (= 89.2%) skipped= 2529 -> L=1 1 1 0: 0.051 sec done= 30945 (= 88.4%) skipped= 4047 -> L=1 1 1 1: 0.014 sec done= 6184 (= 88.4%) skipped= 815 -> L=2 0 0 0: 0.026 sec done= 35822 (= 87.5%) skipped= 5130 -> RHF LowL loop time = 0.205 sec -> L=2 0 1 0: 0.066 sec done= 52862 (= 86.6%) skipped= 8200 -> L=2 0 1 1: 0.041 sec done= 21247 (= 86.6%) skipped= 3297 -> L=2 0 2 0: 0.032 sec done= 18067 (= 84.3%) skipped= 3365 -> L=2 1 0 0: 0.026 sec done= 27395 (= 86.9%) skipped= 4137 -> L=2 1 1 0: 0.065 sec done= 40511 (= 86.1%) skipped= 6522 -> L=2 1 2 0: 0.066 sec done= 27800 (= 84.0%) skipped= 5279 -> L=2 2 0 0: 0.015 sec done= 10347 (= 86.6%) skipped= 1603 -> L=3 0 0 0: 0.012 sec done= 8743 (= 86.9%) skipped= 1314 -> L=3 2 0 0: 0.015 sec done= 4826 (= 91.1%) skipped= 470 -> L=3 2 1 0: 0.033 sec done= 7117 (= 90.1%) skipped= 782 -> L=3 2 1 1: 0.021 sec done= 2856 (= 90.0%) skipped= 317 -> L=3 2 2 0: 0.034 sec done= 4821 (= 86.6%) skipped= 745 -> L=3 2 2 1: 0.049 sec done= 3697 (= 86.2%) skipped= 592 -> L=3 2 2 2: 0.028 sec done= 1351 (= 85.2%) skipped= 234 -> L=3 2 3 0: 0.015 sec done= 1151 (= 86.8%) skipped= 175 -> L=3 2 3 1: 0.021 sec done= 879 (= 86.4%) skipped= 138 -> L=3 2 3 2: 0.006 sec done= 297 (= 87.1%) skipped= 44 -> L=3 3 0 0: 0.005 sec done= 910 (= 93.8%) skipped= 60 -> L=3 3 1 1: 0.007 sec done= 546 (= 93.8%) skipped= 36 -> L=3 3 2 0: 0.010 sec done= 932 (= 91.4%) skipped= 88 -> L=3 3 2 1: 0.015 sec done= 713 (= 90.5%) skipped= 75 -> L=3 3 2 2: 0.009 sec done= 261 (= 90.0%) skipped= 29 -> L=3 3 3 0: 0.005 sec done= 222 (= 91.7%) skipped= 20 -> L=3 3 3 1: 0.007 sec done= 170 (= 91.4%) skipped= 16 -> L=3 3 3 2: 0.004 sec done= 116 (= 90.6%) skipped= 12 -> L=3 3 3 3: 0.001 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.607 sec -> L=0 0 1 3: 0.019 sec done= 6535 (= 87.6%) skipped= 925 -> L=0 1 0 3: 0.025 sec done= 12718 (= 88.0%) skipped= 1742 -> L=0 1 1 3: 0.022 sec done= 9687 (= 87.2%) skipped= 1423 -> L=0 1 2 2: 0.030 sec done= 15082 (= 87.0%) skipped= 2256 -> L=0 1 3 3: 0.005 sec done= 1118 (= 92.5%) skipped= 91 -> L=0 2 0 3: 0.018 sec done= 8663 (= 84.7%) skipped= 1560 -> L=0 2 1 3: 0.019 sec done= 6604 (= 84.0%) skipped= 1256 -> L=0 2 2 2: 0.030 sec done= 10193 (= 83.1%) skipped= 2067 -> L=0 3 0 3: 0.005 sec done= 1033 (= 81.9%) skipped= 229 -> L=0 3 1 1: 0.021 sec done= 5163 (= 85.8%) skipped= 857 -> L=0 3 1 2: 0.031 sec done= 6734 (= 82.8%) skipped= 1400 -> L=0 3 1 3: 0.012 sec done= 1609 (= 83.3%) skipped= 322 -> L=0 3 2 2: 0.016 sec done= 2470 (= 82.1%) skipped= 539 -> L=1 1 1 2: 0.049 sec done= 16321 (= 86.1%) skipped= 2645 -> L=1 1 1 3: 0.017 sec done= 3906 (= 86.8%) skipped= 593 -> L=1 1 2 2: 0.026 sec done= 6020 (= 85.9%) skipped= 992 -> L=1 2 1 2: 0.040 sec done= 10570 (= 83.3%) skipped= 2116 -> L=1 2 1 3: 0.027 sec done= 5055 (= 83.6%) skipped= 991 -> L=1 2 2 2: 0.047 sec done= 7793 (= 82.7%) skipped= 1635 -> L=1 3 1 3: 0.007 sec done= 622 (= 85.3%) skipped= 107 -> L=1 3 2 2: 0.024 sec done= 1935 (= 84.2%) skipped= 362 -> L=2 2 2 2: 0.020 sec done= 1417 (= 79.0%) skipped= 377 ->Total LIBINT loop time = 0.523 sec ---------------------------- ! ITERATION 5 ! ---------------------------- Total Energy : -418.553162836230 Eh Energy Change : -0.008733325537 Eh MAX-DP : 0.004546013238 RMS-DP : 0.000053767838 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh DIIS-Error : 0.003497321318 DIIS coefficients: -0.02881 0.00342 -0.30063 1.32603 ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.015 sec done= 17099 (= 88.4%) skipped= 2247 -> L=1 0 0 0: 0.037 sec done= 51103 (= 88.2%) skipped= 6862 -> L=1 0 1 0: 0.039 sec done= 37789 (= 87.8%) skipped= 5233 -> L=1 1 0 0: 0.021 sec done= 20665 (= 88.2%) skipped= 2776 -> L=1 1 1 0: 0.051 sec done= 30484 (= 87.1%) skipped= 4508 -> L=1 1 1 1: 0.014 sec done= 6050 (= 86.4%) skipped= 949 -> L=2 0 0 0: 0.026 sec done= 35338 (= 86.3%) skipped= 5614 -> RHF LowL loop time = 0.203 sec -> L=2 0 1 0: 0.068 sec done= 52103 (= 85.3%) skipped= 8959 -> L=2 0 1 1: 0.040 sec done= 20884 (= 85.1%) skipped= 3660 -> L=2 0 2 0: 0.031 sec done= 17768 (= 82.9%) skipped= 3664 -> L=2 1 0 0: 0.026 sec done= 27125 (= 86.0%) skipped= 4407 -> L=2 1 1 0: 0.066 sec done= 39987 (= 85.0%) skipped= 7046 -> L=2 1 2 0: 0.064 sec done= 27380 (= 82.8%) skipped= 5699 -> L=2 2 0 0: 0.015 sec done= 10217 (= 85.5%) skipped= 1733 -> L=3 0 0 0: 0.012 sec done= 8615 (= 85.7%) skipped= 1442 -> L=3 2 0 0: 0.015 sec done= 4769 (= 90.0%) skipped= 527 -> L=3 2 1 0: 0.033 sec done= 6993 (= 88.5%) skipped= 906 -> L=3 2 1 1: 0.021 sec done= 2785 (= 87.8%) skipped= 388 -> L=3 2 2 0: 0.032 sec done= 4732 (= 85.0%) skipped= 834 -> L=3 2 2 1: 0.047 sec done= 3598 (= 83.9%) skipped= 691 -> L=3 2 2 2: 0.026 sec done= 1315 (= 83.0%) skipped= 270 -> L=3 2 3 0: 0.014 sec done= 1115 (= 84.1%) skipped= 211 -> L=3 2 3 1: 0.020 sec done= 854 (= 84.0%) skipped= 163 -> L=3 2 3 2: 0.006 sec done= 289 (= 84.8%) skipped= 52 -> L=3 3 0 0: 0.005 sec done= 907 (= 93.5%) skipped= 63 -> L=3 3 1 1: 0.007 sec done= 538 (= 92.4%) skipped= 44 -> L=3 3 2 0: 0.010 sec done= 925 (= 90.7%) skipped= 95 -> L=3 3 2 1: 0.015 sec done= 709 (= 90.0%) skipped= 79 -> L=3 3 2 2: 0.008 sec done= 253 (= 87.2%) skipped= 37 -> L=3 3 3 0: 0.004 sec done= 219 (= 90.5%) skipped= 23 -> L=3 3 3 1: 0.006 sec done= 165 (= 88.7%) skipped= 21 -> L=3 3 3 2: 0.004 sec done= 115 (= 89.8%) skipped= 13 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.595 sec -> L=0 0 1 3: 0.019 sec done= 6432 (= 86.2%) skipped= 1028 -> L=0 1 0 3: 0.025 sec done= 12523 (= 86.6%) skipped= 1937 -> L=0 1 1 3: 0.022 sec done= 9553 (= 86.0%) skipped= 1557 -> L=0 1 2 2: 0.030 sec done= 14856 (= 85.7%) skipped= 2482 -> L=0 1 3 3: 0.005 sec done= 1112 (= 92.0%) skipped= 97 -> L=0 2 0 3: 0.017 sec done= 8517 (= 83.3%) skipped= 1706 -> L=0 2 1 3: 0.019 sec done= 6479 (= 82.4%) skipped= 1381 -> L=0 2 2 2: 0.029 sec done= 10011 (= 81.7%) skipped= 2249 -> L=0 3 0 3: 0.005 sec done= 1015 (= 80.4%) skipped= 247 -> L=0 3 1 1: 0.020 sec done= 5101 (= 84.7%) skipped= 919 -> L=0 3 1 2: 0.030 sec done= 6627 (= 81.5%) skipped= 1507 -> L=0 3 1 3: 0.011 sec done= 1577 (= 81.7%) skipped= 354 -> L=0 3 2 2: 0.015 sec done= 2425 (= 80.6%) skipped= 584 -> L=1 1 1 2: 0.047 sec done= 16011 (= 84.4%) skipped= 2955 -> L=1 1 1 3: 0.017 sec done= 3835 (= 85.2%) skipped= 664 -> L=1 1 2 2: 0.024 sec done= 5921 (= 84.4%) skipped= 1091 -> L=1 2 1 2: 0.038 sec done= 10414 (= 82.1%) skipped= 2272 -> L=1 2 1 3: 0.026 sec done= 4962 (= 82.1%) skipped= 1084 -> L=1 2 2 2: 0.045 sec done= 7622 (= 80.8%) skipped= 1806 -> L=1 3 1 3: 0.006 sec done= 600 (= 82.3%) skipped= 129 -> L=1 3 2 2: 0.020 sec done= 1889 (= 82.2%) skipped= 408 -> L=2 2 2 2: 0.017 sec done= 1382 (= 77.0%) skipped= 412 ->Total LIBINT loop time = 0.499 sec *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ---------------------------- ! ITERATION 6 ! ---------------------------- Total Energy : -418.548763060699 Eh Energy Change : 0.004399775531 Eh MAX-DP : 0.000927601972 RMS-DP : 0.000020857010 Orbital gradient : 0.000849515283 Orbital Rotation : 0.000849515283 Actual Damping : 0.0000 *** Restarting incremental Fock matrix formation *** ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.015 sec done= 18207 (= 94.1%) skipped= 1139 -> L=1 0 0 0: 0.038 sec done= 54119 (= 93.4%) skipped= 3846 -> L=1 0 1 0: 0.039 sec done= 39934 (= 92.8%) skipped= 3088 -> L=1 1 0 0: 0.022 sec done= 21744 (= 92.8%) skipped= 1697 -> L=1 1 1 0: 0.051 sec done= 32145 (= 91.9%) skipped= 2847 -> L=1 1 1 1: 0.014 sec done= 6402 (= 91.5%) skipped= 597 -> L=2 0 0 0: 0.026 sec done= 37716 (= 92.1%) skipped= 3236 -> RHF LowL loop time = 0.206 sec -> L=2 0 1 0: 0.066 sec done= 55740 (= 91.3%) skipped= 5322 -> L=2 0 1 1: 0.041 sec done= 22347 (= 91.0%) skipped= 2197 -> L=2 0 2 0: 0.032 sec done= 19228 (= 89.7%) skipped= 2204 -> L=2 1 0 0: 0.026 sec done= 28752 (= 91.2%) skipped= 2780 -> L=2 1 1 0: 0.066 sec done= 42429 (= 90.2%) skipped= 4604 -> L=2 1 2 0: 0.070 sec done= 29413 (= 88.9%) skipped= 3666 -> L=2 2 0 0: 0.015 sec done= 10890 (= 91.1%) skipped= 1060 -> L=3 0 0 0: 0.013 sec done= 9265 (= 92.1%) skipped= 792 -> L=3 2 0 0: 0.015 sec done= 4996 (= 94.3%) skipped= 300 -> L=3 2 1 0: 0.034 sec done= 7402 (= 93.7%) skipped= 497 -> L=3 2 1 1: 0.022 sec done= 2965 (= 93.4%) skipped= 208 -> L=3 2 2 0: 0.035 sec done= 5143 (= 92.4%) skipped= 423 -> L=3 2 2 1: 0.049 sec done= 3897 (= 90.9%) skipped= 392 -> L=3 2 2 2: 0.028 sec done= 1448 (= 91.4%) skipped= 137 -> L=3 2 3 0: 0.015 sec done= 1242 (= 93.7%) skipped= 84 -> L=3 2 3 1: 0.021 sec done= 935 (= 91.9%) skipped= 82 -> L=3 2 3 2: 0.007 sec done= 324 (= 95.0%) skipped= 17 -> L=3 3 0 0: 0.005 sec done= 923 (= 95.2%) skipped= 47 -> L=3 3 1 1: 0.007 sec done= 554 (= 95.2%) skipped= 28 -> L=3 3 2 0: 0.010 sec done= 961 (= 94.2%) skipped= 59 -> L=3 3 2 1: 0.015 sec done= 728 (= 92.4%) skipped= 60 -> L=3 3 2 2: 0.008 sec done= 271 (= 93.4%) skipped= 19 -> L=3 3 3 0: 0.005 sec done= 229 (= 94.6%) skipped= 13 -> L=3 3 3 1: 0.006 sec done= 172 (= 92.5%) skipped= 14 -> L=3 3 3 2: 0.004 sec done= 123 (= 96.1%) skipped= 5 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.617 sec -> L=0 0 1 3: 0.020 sec done= 6889 (= 92.3%) skipped= 571 -> L=0 1 0 3: 0.025 sec done= 13459 (= 93.1%) skipped= 1001 -> L=0 1 1 3: 0.023 sec done= 10242 (= 92.2%) skipped= 868 -> L=0 1 2 2: 0.031 sec done= 15907 (= 91.7%) skipped= 1431 -> L=0 1 3 3: 0.006 sec done= 1152 (= 95.3%) skipped= 57 -> L=0 2 0 3: 0.019 sec done= 9311 (= 91.1%) skipped= 912 -> L=0 2 1 3: 0.019 sec done= 7054 (= 89.7%) skipped= 806 -> L=0 2 2 2: 0.031 sec done= 10938 (= 89.2%) skipped= 1322 -> L=0 3 0 3: 0.006 sec done= 1108 (= 87.8%) skipped= 154 -> L=0 3 1 1: 0.021 sec done= 5469 (= 90.8%) skipped= 551 -> L=0 3 1 2: 0.031 sec done= 7171 (= 88.2%) skipped= 963 -> L=0 3 1 3: 0.012 sec done= 1721 (= 89.1%) skipped= 210 -> L=0 3 2 2: 0.016 sec done= 2657 (= 88.3%) skipped= 352 -> L=1 1 1 2: 0.050 sec done= 17070 (= 90.0%) skipped= 1896 -> L=1 1 1 3: 0.018 sec done= 4105 (= 91.2%) skipped= 394 -> L=1 1 2 2: 0.026 sec done= 6384 (= 91.0%) skipped= 628 -> L=1 2 1 2: 0.041 sec done= 11115 (= 87.6%) skipped= 1571 -> L=1 2 1 3: 0.028 sec done= 5332 (= 88.2%) skipped= 714 -> L=1 2 2 2: 0.049 sec done= 8310 (= 88.1%) skipped= 1118 -> L=1 3 1 3: 0.007 sec done= 653 (= 89.6%) skipped= 76 -> L=1 3 2 2: 0.023 sec done= 2049 (= 89.2%) skipped= 248 -> L=2 2 2 2: 0.019 sec done= 1546 (= 86.2%) skipped= 248 ->Total LIBINT loop time = 0.537 sec ---------------------------- ! ITERATION 7 ! ---------------------------- Total Energy : -418.552736317160 Eh Energy Change : -0.003973256461 Eh MAX-DP : 0.000247970691 RMS-DP : 0.000007690239 Orbital gradient : 0.000222226050 Orbital Rotation : 0.000319854467 Actual Damping : 0.0000 ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.015 sec done= 16681 (= 86.2%) skipped= 2665 -> L=1 0 0 0: 0.037 sec done= 49640 (= 85.6%) skipped= 8325 -> L=1 0 1 0: 0.038 sec done= 36533 (= 84.9%) skipped= 6489 -> L=1 1 0 0: 0.021 sec done= 20095 (= 85.7%) skipped= 3346 -> L=1 1 1 0: 0.049 sec done= 29637 (= 84.7%) skipped= 5355 -> L=1 1 1 1: 0.014 sec done= 5917 (= 84.5%) skipped= 1082 -> L=2 0 0 0: 0.024 sec done= 34219 (= 83.6%) skipped= 6733 -> RHF LowL loop time = 0.197 sec -> L=2 0 1 0: 0.061 sec done= 50215 (= 82.2%) skipped= 10847 -> L=2 0 1 1: 0.038 sec done= 20103 (= 81.9%) skipped= 4441 -> L=2 0 2 0: 0.029 sec done= 17005 (= 79.3%) skipped= 4427 -> L=2 1 0 0: 0.025 sec done= 26281 (= 83.3%) skipped= 5251 -> L=2 1 1 0: 0.061 sec done= 38635 (= 82.1%) skipped= 8398 -> L=2 1 2 0: 0.059 sec done= 26306 (= 79.5%) skipped= 6773 -> L=2 2 0 0: 0.013 sec done= 9823 (= 82.2%) skipped= 2127 -> L=3 0 0 0: 0.012 sec done= 8289 (= 82.4%) skipped= 1768 -> L=3 2 0 0: 0.014 sec done= 4549 (= 85.9%) skipped= 747 -> L=3 2 1 0: 0.030 sec done= 6618 (= 83.8%) skipped= 1281 -> L=3 2 1 1: 0.019 sec done= 2624 (= 82.7%) skipped= 549 -> L=3 2 2 0: 0.029 sec done= 4433 (= 79.6%) skipped= 1133 -> L=3 2 2 1: 0.043 sec done= 3384 (= 78.9%) skipped= 905 -> L=3 2 2 2: 0.023 sec done= 1197 (= 75.5%) skipped= 388 -> L=3 2 3 0: 0.013 sec done= 1039 (= 78.4%) skipped= 287 -> L=3 2 3 1: 0.018 sec done= 783 (= 77.0%) skipped= 234 -> L=3 2 3 2: 0.005 sec done= 246 (= 72.1%) skipped= 95 -> L=3 3 0 0: 0.005 sec done= 889 (= 91.6%) skipped= 81 -> L=3 3 1 1: 0.006 sec done= 518 (= 89.0%) skipped= 64 -> L=3 3 2 0: 0.010 sec done= 902 (= 88.4%) skipped= 118 -> L=3 3 2 1: 0.014 sec done= 688 (= 87.3%) skipped= 100 -> L=3 3 2 2: 0.008 sec done= 246 (= 84.8%) skipped= 44 -> L=3 3 3 0: 0.004 sec done= 212 (= 87.6%) skipped= 30 -> L=3 3 3 1: 0.006 sec done= 161 (= 86.6%) skipped= 25 -> L=3 3 3 2: 0.003 sec done= 106 (= 82.8%) skipped= 22 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.548 sec -> L=0 0 1 3: 0.018 sec done= 6188 (= 82.9%) skipped= 1272 -> L=0 1 0 3: 0.023 sec done= 11944 (= 82.6%) skipped= 2516 -> L=0 1 1 3: 0.021 sec done= 9122 (= 82.1%) skipped= 1988 -> L=0 1 2 2: 0.028 sec done= 14224 (= 82.0%) skipped= 3114 -> L=0 1 3 3: 0.005 sec done= 1083 (= 89.6%) skipped= 126 -> L=0 2 0 3: 0.016 sec done= 8079 (= 79.0%) skipped= 2144 -> L=0 2 1 3: 0.017 sec done= 6173 (= 78.5%) skipped= 1687 -> L=0 2 2 2: 0.026 sec done= 9473 (= 77.3%) skipped= 2787 -> L=0 3 0 3: 0.005 sec done= 970 (= 76.9%) skipped= 292 -> L=0 3 1 1: 0.020 sec done= 4861 (= 80.7%) skipped= 1159 -> L=0 3 1 2: 0.028 sec done= 6269 (= 77.1%) skipped= 1865 -> L=0 3 1 3: 0.011 sec done= 1482 (= 76.7%) skipped= 449 -> L=0 3 2 2: 0.014 sec done= 2285 (= 75.9%) skipped= 724 -> L=1 1 1 2: 0.046 sec done= 15554 (= 82.0%) skipped= 3412 -> L=1 1 1 3: 0.016 sec done= 3689 (= 82.0%) skipped= 810 -> L=1 1 2 2: 0.024 sec done= 5677 (= 81.0%) skipped= 1335 -> L=1 2 1 2: 0.037 sec done= 10114 (= 79.7%) skipped= 2572 -> L=1 2 1 3: 0.025 sec done= 4778 (= 79.0%) skipped= 1268 -> L=1 2 2 2: 0.043 sec done= 7305 (= 77.5%) skipped= 2123 -> L=1 3 1 3: 0.006 sec done= 553 (= 75.9%) skipped= 176 -> L=1 3 2 2: 0.019 sec done= 1742 (= 75.8%) skipped= 555 -> L=2 2 2 2: 0.016 sec done= 1279 (= 71.3%) skipped= 515 ->Total LIBINT loop time = 0.481 sec ---------------------------- ! ITERATION 8 ! ---------------------------- Total Energy : -418.552738397055 Eh Energy Change : -0.000002079895 Eh MAX-DP : 0.000160541790 RMS-DP : 0.000005024981 Orbital gradient : 0.000098140849 Orbital Rotation : 0.000244636125 Actual Damping : 0.0000 ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.014 sec done= 16540 (= 85.5%) skipped= 2806 -> L=1 0 0 0: 0.036 sec done= 49111 (= 84.7%) skipped= 8854 -> L=1 0 1 0: 0.037 sec done= 36100 (= 83.9%) skipped= 6922 -> L=1 1 0 0: 0.020 sec done= 19884 (= 84.8%) skipped= 3557 -> L=1 1 1 0: 0.050 sec done= 29343 (= 83.9%) skipped= 5649 -> L=1 1 1 1: 0.014 sec done= 5853 (= 83.6%) skipped= 1146 -> L=2 0 0 0: 0.024 sec done= 33834 (= 82.6%) skipped= 7118 -> RHF LowL loop time = 0.196 sec -> L=2 0 1 0: 0.062 sec done= 49650 (= 81.3%) skipped= 11412 -> L=2 0 1 1: 0.038 sec done= 19889 (= 81.0%) skipped= 4655 -> L=2 0 2 0: 0.028 sec done= 16803 (= 78.4%) skipped= 4629 -> L=2 1 0 0: 0.024 sec done= 25986 (= 82.4%) skipped= 5546 -> L=2 1 1 0: 0.061 sec done= 38184 (= 81.2%) skipped= 8849 -> L=2 1 2 0: 0.059 sec done= 25995 (= 78.6%) skipped= 7084 -> L=2 2 0 0: 0.013 sec done= 9679 (= 81.0%) skipped= 2271 -> L=3 0 0 0: 0.012 sec done= 8211 (= 81.6%) skipped= 1846 -> L=3 2 0 0: 0.014 sec done= 4500 (= 85.0%) skipped= 796 -> L=3 2 1 0: 0.030 sec done= 6520 (= 82.5%) skipped= 1379 -> L=3 2 1 1: 0.019 sec done= 2592 (= 81.7%) skipped= 581 -> L=3 2 2 0: 0.029 sec done= 4392 (= 78.9%) skipped= 1174 -> L=3 2 2 1: 0.042 sec done= 3333 (= 77.7%) skipped= 956 -> L=3 2 2 2: 0.023 sec done= 1188 (= 75.0%) skipped= 397 -> L=3 2 3 0: 0.012 sec done= 1038 (= 78.3%) skipped= 288 -> L=3 2 3 1: 0.018 sec done= 777 (= 76.4%) skipped= 240 -> L=3 2 3 2: 0.005 sec done= 244 (= 71.6%) skipped= 97 -> L=3 3 0 0: 0.005 sec done= 882 (= 90.9%) skipped= 88 -> L=3 3 1 1: 0.006 sec done= 519 (= 89.2%) skipped= 63 -> L=3 3 2 0: 0.009 sec done= 894 (= 87.6%) skipped= 126 -> L=3 3 2 1: 0.014 sec done= 682 (= 86.5%) skipped= 106 -> L=3 3 2 2: 0.008 sec done= 245 (= 84.5%) skipped= 45 -> L=3 3 3 0: 0.004 sec done= 211 (= 87.2%) skipped= 31 -> L=3 3 3 1: 0.006 sec done= 161 (= 86.6%) skipped= 25 -> L=3 3 3 2: 0.003 sec done= 107 (= 83.6%) skipped= 21 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.545 sec -> L=0 0 1 3: 0.018 sec done= 6112 (= 81.9%) skipped= 1348 -> L=0 1 0 3: 0.023 sec done= 11791 (= 81.5%) skipped= 2669 -> L=0 1 1 3: 0.021 sec done= 9025 (= 81.2%) skipped= 2085 -> L=0 1 2 2: 0.028 sec done= 13981 (= 80.6%) skipped= 3357 -> L=0 1 3 3: 0.005 sec done= 1072 (= 88.7%) skipped= 137 -> L=0 2 0 3: 0.016 sec done= 7987 (= 78.1%) skipped= 2236 -> L=0 2 1 3: 0.017 sec done= 6133 (= 78.0%) skipped= 1727 -> L=0 2 2 2: 0.026 sec done= 9414 (= 76.8%) skipped= 2846 -> L=0 3 0 3: 0.005 sec done= 963 (= 76.3%) skipped= 299 -> L=0 3 1 1: 0.020 sec done= 4814 (= 80.0%) skipped= 1206 -> L=0 3 1 2: 0.028 sec done= 6227 (= 76.6%) skipped= 1907 -> L=0 3 1 3: 0.011 sec done= 1471 (= 76.2%) skipped= 460 -> L=0 3 2 2: 0.014 sec done= 2264 (= 75.2%) skipped= 745 -> L=1 1 1 2: 0.046 sec done= 15387 (= 81.1%) skipped= 3579 -> L=1 1 1 3: 0.016 sec done= 3642 (= 81.0%) skipped= 857 -> L=1 1 2 2: 0.023 sec done= 5606 (= 79.9%) skipped= 1406 -> L=1 2 1 2: 0.036 sec done= 9981 (= 78.7%) skipped= 2705 -> L=1 2 1 3: 0.025 sec done= 4716 (= 78.0%) skipped= 1330 -> L=1 2 2 2: 0.043 sec done= 7199 (= 76.4%) skipped= 2229 -> L=1 3 1 3: 0.006 sec done= 552 (= 75.7%) skipped= 177 -> L=1 3 2 2: 0.019 sec done= 1738 (= 75.7%) skipped= 559 -> L=2 2 2 2: 0.016 sec done= 1259 (= 70.2%) skipped= 535 ->Total LIBINT loop time = 0.473 sec ---------------------------- ! ITERATION 9 ! ---------------------------- Total Energy : -418.552738842903 Eh Energy Change : -0.000000445848 Eh MAX-DP : 0.000035020555 RMS-DP : 0.000000493399 Orbital gradient : 0.000008038998 Orbital Rotation : 0.000010390619 Actual Damping : 0.0000 ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.014 sec done= 15778 (= 81.6%) skipped= 3568 -> L=1 0 0 0: 0.035 sec done= 46527 (= 80.3%) skipped= 11438 -> L=1 0 1 0: 0.036 sec done= 33899 (= 78.8%) skipped= 9123 -> L=1 1 0 0: 0.020 sec done= 18866 (= 80.5%) skipped= 4575 -> L=1 1 1 0: 0.047 sec done= 27641 (= 79.0%) skipped= 7351 -> L=1 1 1 1: 0.013 sec done= 5520 (= 78.9%) skipped= 1479 -> L=2 0 0 0: 0.023 sec done= 31882 (= 77.9%) skipped= 9070 -> RHF LowL loop time = 0.188 sec -> L=2 0 1 0: 0.057 sec done= 46481 (= 76.1%) skipped= 14581 -> L=2 0 1 1: 0.035 sec done= 18629 (= 75.9%) skipped= 5915 -> L=2 0 2 0: 0.025 sec done= 15534 (= 72.5%) skipped= 5898 -> L=2 1 0 0: 0.023 sec done= 24546 (= 77.8%) skipped= 6986 -> L=2 1 1 0: 0.057 sec done= 35796 (= 76.1%) skipped= 11237 -> L=2 1 2 0: 0.055 sec done= 24108 (= 72.9%) skipped= 8971 -> L=2 2 0 0: 0.013 sec done= 9080 (= 76.0%) skipped= 2870 -> L=3 0 0 0: 0.011 sec done= 7735 (= 76.9%) skipped= 2322 -> L=3 2 0 0: 0.013 sec done= 4170 (= 78.7%) skipped= 1126 -> L=3 2 1 0: 0.028 sec done= 6003 (= 76.0%) skipped= 1896 -> L=3 2 1 1: 0.018 sec done= 2397 (= 75.5%) skipped= 776 -> L=3 2 2 0: 0.027 sec done= 3997 (= 71.8%) skipped= 1569 -> L=3 2 2 1: 0.038 sec done= 3014 (= 70.3%) skipped= 1275 -> L=3 2 2 2: 0.021 sec done= 1080 (= 68.1%) skipped= 505 -> L=3 2 3 0: 0.011 sec done= 945 (= 71.3%) skipped= 381 -> L=3 2 3 1: 0.016 sec done= 717 (= 70.5%) skipped= 300 -> L=3 2 3 2: 0.005 sec done= 229 (= 67.2%) skipped= 112 -> L=3 3 0 0: 0.005 sec done= 856 (= 88.2%) skipped= 114 -> L=3 3 1 1: 0.006 sec done= 499 (= 85.7%) skipped= 83 -> L=3 3 2 0: 0.009 sec done= 863 (= 84.6%) skipped= 157 -> L=3 3 2 1: 0.013 sec done= 646 (= 82.0%) skipped= 142 -> L=3 3 2 2: 0.007 sec done= 232 (= 80.0%) skipped= 58 -> L=3 3 3 0: 0.004 sec done= 203 (= 83.9%) skipped= 39 -> L=3 3 3 1: 0.006 sec done= 154 (= 82.8%) skipped= 32 -> L=3 3 3 2: 0.003 sec done= 105 (= 82.0%) skipped= 23 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.507 sec -> L=0 0 1 3: 0.018 sec done= 5799 (= 77.7%) skipped= 1661 -> L=0 1 0 3: 0.021 sec done= 11033 (= 76.3%) skipped= 3427 -> L=0 1 1 3: 0.020 sec done= 8474 (= 76.3%) skipped= 2636 -> L=0 1 2 2: 0.026 sec done= 13050 (= 75.3%) skipped= 4288 -> L=0 1 3 3: 0.005 sec done= 1016 (= 84.0%) skipped= 193 -> L=0 2 0 3: 0.014 sec done= 7388 (= 72.3%) skipped= 2835 -> L=0 2 1 3: 0.015 sec done= 5689 (= 72.4%) skipped= 2171 -> L=0 2 2 2: 0.024 sec done= 8645 (= 70.5%) skipped= 3615 -> L=0 3 0 3: 0.005 sec done= 891 (= 70.6%) skipped= 371 -> L=0 3 1 1: 0.019 sec done= 4531 (= 75.3%) skipped= 1489 -> L=0 3 1 2: 0.027 sec done= 5847 (= 71.9%) skipped= 2287 -> L=0 3 1 3: 0.010 sec done= 1397 (= 72.3%) skipped= 534 -> L=0 3 2 2: 0.013 sec done= 2112 (= 70.2%) skipped= 897 -> L=1 1 1 2: 0.044 sec done= 14443 (= 76.2%) skipped= 4523 -> L=1 1 1 3: 0.015 sec done= 3411 (= 75.8%) skipped= 1088 -> L=1 1 2 2: 0.022 sec done= 5256 (= 75.0%) skipped= 1756 -> L=1 2 1 2: 0.034 sec done= 9195 (= 72.5%) skipped= 3491 -> L=1 2 1 3: 0.023 sec done= 4360 (= 72.1%) skipped= 1686 -> L=1 2 2 2: 0.039 sec done= 6579 (= 69.8%) skipped= 2849 -> L=1 3 1 3: 0.006 sec done= 524 (= 71.9%) skipped= 205 -> L=1 3 2 2: 0.018 sec done= 1626 (= 70.8%) skipped= 671 -> L=2 2 2 2: 0.014 sec done= 1158 (= 64.5%) skipped= 636 ->Total LIBINT loop time = 0.444 sec ---------------------------- ! ITERATION 10 ! ---------------------------- Total Energy : -418.552738845678 Eh Energy Change : -0.000000002775 Eh MAX-DP : 0.000010650118 RMS-DP : 0.000000216728 Orbital gradient : 0.000006244370 Orbital Rotation : 0.000004026903 Actual Damping : 0.0000 ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.014 sec done= 15406 (= 79.6%) skipped= 3940 -> L=1 0 0 0: 0.035 sec done= 45546 (= 78.6%) skipped= 12419 -> L=1 0 1 0: 0.035 sec done= 33073 (= 76.9%) skipped= 9949 -> L=1 1 0 0: 0.020 sec done= 18443 (= 78.7%) skipped= 4998 -> L=1 1 1 0: 0.046 sec done= 26967 (= 77.1%) skipped= 8025 -> L=1 1 1 1: 0.013 sec done= 5342 (= 76.3%) skipped= 1657 -> L=2 0 0 0: 0.022 sec done= 31025 (= 75.8%) skipped= 9927 -> RHF LowL loop time = 0.185 sec -> L=2 0 1 0: 0.055 sec done= 45050 (= 73.8%) skipped= 16012 -> L=2 0 1 1: 0.034 sec done= 18081 (= 73.7%) skipped= 6463 -> L=2 0 2 0: 0.023 sec done= 14886 (= 69.5%) skipped= 6546 -> L=2 1 0 0: 0.023 sec done= 23994 (= 76.1%) skipped= 7538 -> L=2 1 1 0: 0.055 sec done= 34787 (= 74.0%) skipped= 12246 -> L=2 1 2 0: 0.054 sec done= 23122 (= 69.9%) skipped= 9957 -> L=2 2 0 0: 0.012 sec done= 8847 (= 74.0%) skipped= 3103 -> L=3 0 0 0: 0.011 sec done= 7527 (= 74.8%) skipped= 2530 -> L=3 2 0 0: 0.012 sec done= 4041 (= 76.3%) skipped= 1255 -> L=3 2 1 0: 0.027 sec done= 5810 (= 73.6%) skipped= 2089 -> L=3 2 1 1: 0.017 sec done= 2318 (= 73.1%) skipped= 855 -> L=3 2 2 0: 0.025 sec done= 3829 (= 68.8%) skipped= 1737 -> L=3 2 2 1: 0.037 sec done= 2891 (= 67.4%) skipped= 1398 -> L=3 2 2 2: 0.020 sec done= 1039 (= 65.6%) skipped= 546 -> L=3 2 3 0: 0.011 sec done= 907 (= 68.4%) skipped= 419 -> L=3 2 3 1: 0.016 sec done= 693 (= 68.1%) skipped= 324 -> L=3 2 3 2: 0.005 sec done= 224 (= 65.7%) skipped= 117 -> L=3 3 0 0: 0.005 sec done= 851 (= 87.7%) skipped= 119 -> L=3 3 1 1: 0.006 sec done= 491 (= 84.4%) skipped= 91 -> L=3 3 2 0: 0.009 sec done= 836 (= 82.0%) skipped= 184 -> L=3 3 2 1: 0.012 sec done= 618 (= 78.4%) skipped= 170 -> L=3 3 2 2: 0.007 sec done= 224 (= 77.2%) skipped= 66 -> L=3 3 3 0: 0.004 sec done= 194 (= 80.2%) skipped= 48 -> L=3 3 3 1: 0.005 sec done= 151 (= 81.2%) skipped= 35 -> L=3 3 3 2: 0.003 sec done= 101 (= 78.9%) skipped= 27 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.489 sec -> L=0 0 1 3: 0.017 sec done= 5662 (= 75.9%) skipped= 1798 -> L=0 1 0 3: 0.021 sec done= 10673 (= 73.8%) skipped= 3787 -> L=0 1 1 3: 0.019 sec done= 8207 (= 73.9%) skipped= 2903 -> L=0 1 2 2: 0.025 sec done= 12605 (= 72.7%) skipped= 4733 -> L=0 1 3 3: 0.005 sec done= 985 (= 81.5%) skipped= 224 -> L=0 2 0 3: 0.013 sec done= 7121 (= 69.7%) skipped= 3102 -> L=0 2 1 3: 0.015 sec done= 5479 (= 69.7%) skipped= 2381 -> L=0 2 2 2: 0.022 sec done= 8246 (= 67.3%) skipped= 4014 -> L=0 3 0 3: 0.005 sec done= 854 (= 67.7%) skipped= 408 -> L=0 3 1 1: 0.018 sec done= 4400 (= 73.1%) skipped= 1620 -> L=0 3 1 2: 0.026 sec done= 5628 (= 69.2%) skipped= 2506 -> L=0 3 1 3: 0.010 sec done= 1346 (= 69.7%) skipped= 585 -> L=0 3 2 2: 0.013 sec done= 2027 (= 67.4%) skipped= 982 -> L=1 1 1 2: 0.043 sec done= 13994 (= 73.8%) skipped= 4972 -> L=1 1 1 3: 0.015 sec done= 3311 (= 73.6%) skipped= 1188 -> L=1 1 2 2: 0.022 sec done= 5079 (= 72.4%) skipped= 1933 -> L=1 2 1 2: 0.033 sec done= 8828 (= 69.6%) skipped= 3858 -> L=1 2 1 3: 0.022 sec done= 4186 (= 69.2%) skipped= 1860 -> L=1 2 2 2: 0.038 sec done= 6289 (= 66.7%) skipped= 3139 -> L=1 3 1 3: 0.005 sec done= 505 (= 69.3%) skipped= 224 -> L=1 3 2 2: 0.017 sec done= 1554 (= 67.7%) skipped= 743 -> L=2 2 2 2: 0.014 sec done= 1118 (= 62.3%) skipped= 676 ->Total LIBINT loop time = 0.430 sec ---------------------------- ! ITERATION 11 ! ---------------------------- Total Energy : -418.552738846146 Eh Energy Change : -0.000000000468 Eh MAX-DP : 0.000004408938 RMS-DP : 0.000000051035 Orbital gradient : 0.000000829982 Orbital Rotation : 0.000000782331 Actual Damping : 0.0000 ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.014 sec done= 14853 (= 76.8%) skipped= 4493 -> L=1 0 0 0: 0.034 sec done= 43317 (= 74.7%) skipped= 14648 -> L=1 0 1 0: 0.034 sec done= 31357 (= 72.9%) skipped= 11665 -> L=1 1 0 0: 0.019 sec done= 17444 (= 74.4%) skipped= 5997 -> L=1 1 1 0: 0.045 sec done= 25313 (= 72.3%) skipped= 9679 -> L=1 1 1 1: 0.013 sec done= 5002 (= 71.5%) skipped= 1997 -> L=2 0 0 0: 0.021 sec done= 29321 (= 71.6%) skipped= 11631 -> RHF LowL loop time = 0.180 sec -> L=2 0 1 0: 0.051 sec done= 42203 (= 69.1%) skipped= 18859 -> L=2 0 1 1: 0.031 sec done= 16805 (= 68.5%) skipped= 7739 -> L=2 0 2 0: 0.021 sec done= 13747 (= 64.1%) skipped= 7685 -> L=2 1 0 0: 0.022 sec done= 22449 (= 71.2%) skipped= 9083 -> L=2 1 1 0: 0.052 sec done= 32353 (= 68.8%) skipped= 14680 -> L=2 1 2 0: 0.049 sec done= 21055 (= 63.7%) skipped= 12024 -> L=2 2 0 0: 0.012 sec done= 8299 (= 69.4%) skipped= 3651 -> L=3 0 0 0: 0.011 sec done= 7174 (= 71.3%) skipped= 2883 -> L=3 2 0 0: 0.012 sec done= 3802 (= 71.8%) skipped= 1494 -> L=3 2 1 0: 0.025 sec done= 5444 (= 68.9%) skipped= 2455 -> L=3 2 1 1: 0.016 sec done= 2158 (= 68.0%) skipped= 1015 -> L=3 2 2 0: 0.024 sec done= 3556 (= 63.9%) skipped= 2010 -> L=3 2 2 1: 0.034 sec done= 2627 (= 61.2%) skipped= 1662 -> L=3 2 2 2: 0.019 sec done= 962 (= 60.7%) skipped= 623 -> L=3 2 3 0: 0.010 sec done= 847 (= 63.9%) skipped= 479 -> L=3 2 3 1: 0.015 sec done= 653 (= 64.2%) skipped= 364 -> L=3 2 3 2: 0.004 sec done= 206 (= 60.4%) skipped= 135 -> L=3 3 0 0: 0.005 sec done= 819 (= 84.4%) skipped= 151 -> L=3 3 1 1: 0.006 sec done= 475 (= 81.6%) skipped= 107 -> L=3 3 2 0: 0.008 sec done= 786 (= 77.1%) skipped= 234 -> L=3 3 2 1: 0.012 sec done= 589 (= 74.7%) skipped= 199 -> L=3 3 2 2: 0.006 sec done= 205 (= 70.7%) skipped= 85 -> L=3 3 3 0: 0.003 sec done= 185 (= 76.4%) skipped= 57 -> L=3 3 3 1: 0.005 sec done= 142 (= 76.3%) skipped= 44 -> L=3 3 3 2: 0.003 sec done= 94 (= 73.4%) skipped= 34 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.457 sec -> L=0 0 1 3: 0.017 sec done= 5379 (= 72.1%) skipped= 2081 -> L=0 1 0 3: 0.019 sec done= 10006 (= 69.2%) skipped= 4454 -> L=0 1 1 3: 0.018 sec done= 7738 (= 69.6%) skipped= 3372 -> L=0 1 2 2: 0.024 sec done= 11808 (= 68.1%) skipped= 5530 -> L=0 1 3 3: 0.005 sec done= 925 (= 76.5%) skipped= 284 -> L=0 2 0 3: 0.012 sec done= 6575 (= 64.3%) skipped= 3648 -> L=0 2 1 3: 0.013 sec done= 5054 (= 64.3%) skipped= 2806 -> L=0 2 2 2: 0.020 sec done= 7582 (= 61.8%) skipped= 4678 -> L=0 3 0 3: 0.005 sec done= 791 (= 62.7%) skipped= 471 -> L=0 3 1 1: 0.018 sec done= 4109 (= 68.3%) skipped= 1911 -> L=0 3 1 2: 0.025 sec done= 5150 (= 63.3%) skipped= 2984 -> L=0 3 1 3: 0.009 sec done= 1235 (= 64.0%) skipped= 696 -> L=0 3 2 2: 0.012 sec done= 1844 (= 61.3%) skipped= 1165 -> L=1 1 1 2: 0.041 sec done= 12923 (= 68.1%) skipped= 6043 -> L=1 1 1 3: 0.014 sec done= 3088 (= 68.6%) skipped= 1411 -> L=1 1 2 2: 0.021 sec done= 4699 (= 67.0%) skipped= 2313 -> L=1 2 1 2: 0.030 sec done= 7885 (= 62.2%) skipped= 4801 -> L=1 2 1 3: 0.020 sec done= 3841 (= 63.5%) skipped= 2205 -> L=1 2 2 2: 0.034 sec done= 5645 (= 59.9%) skipped= 3783 -> L=1 3 1 3: 0.005 sec done= 456 (= 62.6%) skipped= 273 -> L=1 3 2 2: 0.016 sec done= 1409 (= 61.3%) skipped= 888 -> L=2 2 2 2: 0.012 sec done= 997 (= 55.6%) skipped= 797 ->Total LIBINT loop time = 0.402 sec ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -418.55273885 Eh -11389.39905 eV Components: Nuclear Repulsion : 52.93212869 Eh 1440.35645 eV Electronic Energy : -471.48486754 Eh -12829.75550 eV One Electron Energy: -683.72760348 Eh -18605.17396 eV Two Electron Energy: 212.24273594 Eh 5775.41846 eV Virial components: Potential Energy : -836.95548930 Eh -22774.71671 eV Kinetic Energy : 418.40275046 Eh 11385.31766 eV Virial Ratio : 2.00035848 --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.1714e-11 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.5359e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 1.8628e-08 Tolerance : 1.0000e-09 Last Orbital Gradient ... 2.0469e-07 Tolerance : 2.0000e-06 Last Orbital Rotation ... 3.7288e-07 Tolerance : 2.0000e-06 **** THE GBW FILE WAS UPDATED (ph3.h2o-opt-freq-ccsdt-tz3.gbw) **** **** DENSITY ph3.h2o-opt-freq-ccsdt-tz3.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (ph3.h2o-opt-freq-ccsdt-tz3.en.tmp) **** **** THE GBW FILE WAS UPDATED (ph3.h2o-opt-freq-ccsdt-tz3.gbw) **** **** DENSITY ph3.h2o-opt-freq-ccsdt-tz3.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -79.957201 -2175.7460 1 2.0000 -20.548621 -559.1564 2 2.0000 -7.500124 -204.0888 3 2.0000 -5.393788 -146.7724 4 2.0000 -5.393777 -146.7721 5 2.0000 -5.392837 -146.7466 6 2.0000 -1.332945 -36.2713 7 2.0000 -0.868181 -23.6244 8 2.0000 -0.697849 -18.9894 9 2.0000 -0.568516 -15.4701 10 2.0000 -0.536207 -14.5909 11 2.0000 -0.535993 -14.5851 12 2.0000 -0.492013 -13.3884 13 2.0000 -0.403016 -10.9666 14 0.0000 0.024972 0.6795 15 0.0000 0.043866 1.1937 16 0.0000 0.049478 1.3464 17 0.0000 0.051464 1.4004 18 0.0000 0.077041 2.0964 19 0.0000 0.085934 2.3384 20 0.0000 0.089351 2.4314 21 0.0000 0.112863 3.0712 22 0.0000 0.132868 3.6155 23 0.0000 0.155336 4.2269 24 0.0000 0.158851 4.3226 25 0.0000 0.159431 4.3383 26 0.0000 0.173199 4.7130 27 0.0000 0.186831 5.0839 28 0.0000 0.195181 5.3111 29 0.0000 0.200385 5.4528 30 0.0000 0.230738 6.2787 31 0.0000 0.253104 6.8873 32 0.0000 0.269604 7.3363 33 0.0000 0.273407 7.4398 34 0.0000 0.276249 7.5171 35 0.0000 0.277558 7.5527 36 0.0000 0.287010 7.8099 37 0.0000 0.299895 8.1606 38 0.0000 0.325463 8.8563 39 0.0000 0.330937 9.0052 40 0.0000 0.332015 9.0346 41 0.0000 0.336336 9.1522 42 0.0000 0.345334 9.3970 43 0.0000 0.357569 9.7299 44 0.0000 0.370723 10.0879 45 0.0000 0.373983 10.1766 46 0.0000 0.397192 10.8082 47 0.0000 0.408816 11.1245 48 0.0000 0.462392 12.5823 49 0.0000 0.465399 12.6641 50 0.0000 0.482118 13.1191 51 0.0000 0.546378 14.8677 52 0.0000 0.560220 15.2443 53 0.0000 0.571325 15.5465 54 0.0000 0.591917 16.1069 55 0.0000 0.599738 16.3197 56 0.0000 0.609738 16.5918 57 0.0000 0.643449 17.5091 58 0.0000 0.662315 18.0225 59 0.0000 0.707081 19.2406 60 0.0000 0.707494 19.2519 61 0.0000 0.733659 19.9639 62 0.0000 0.736101 20.0303 63 0.0000 0.751414 20.4470 64 0.0000 0.754680 20.5359 65 0.0000 0.758424 20.6378 66 0.0000 0.762860 20.7585 67 0.0000 0.769082 20.9278 68 0.0000 0.785242 21.3675 69 0.0000 0.800757 21.7897 70 0.0000 0.834653 22.7121 71 0.0000 0.841549 22.8997 72 0.0000 0.875171 23.8146 73 0.0000 0.886920 24.1343 74 0.0000 0.893659 24.3177 75 0.0000 0.922283 25.0966 76 0.0000 0.948600 25.8127 77 0.0000 0.949419 25.8350 78 0.0000 0.958065 26.0703 79 0.0000 0.966915 26.3111 80 0.0000 0.970287 26.4028 81 0.0000 0.980620 26.6840 82 0.0000 1.009091 27.4588 83 0.0000 1.020945 27.7813 84 0.0000 1.037005 28.2183 85 0.0000 1.043879 28.4054 86 0.0000 1.047252 28.4972 87 0.0000 1.057783 28.7837 88 0.0000 1.059834 28.8395 89 0.0000 1.109901 30.2019 90 0.0000 1.125730 30.6327 91 0.0000 1.141235 31.0546 92 0.0000 1.161365 31.6024 93 0.0000 1.201533 32.6954 94 0.0000 1.213523 33.0216 95 0.0000 1.230469 33.4828 96 0.0000 1.236696 33.6522 97 0.0000 1.250832 34.0369 98 0.0000 1.260477 34.2993 99 0.0000 1.272314 34.6214 100 0.0000 1.293748 35.2047 101 0.0000 1.307078 35.5674 102 0.0000 1.416942 38.5570 103 0.0000 1.431476 38.9524 104 0.0000 1.480366 40.2828 105 0.0000 1.497005 40.7356 106 0.0000 1.512229 41.1498 107 0.0000 1.534618 41.7591 108 0.0000 1.550424 42.1892 109 0.0000 1.559376 42.4328 110 0.0000 1.609706 43.8023 111 0.0000 1.634739 44.4835 112 0.0000 1.648520 44.8585 113 0.0000 1.652447 44.9654 114 0.0000 1.689852 45.9832 115 0.0000 1.709742 46.5245 116 0.0000 1.743231 47.4357 117 0.0000 1.808404 49.2092 118 0.0000 1.808859 49.2216 119 0.0000 1.847073 50.2614 120 0.0000 1.949572 53.0506 121 0.0000 1.966738 53.5177 122 0.0000 2.009003 54.6677 123 0.0000 2.053745 55.8852 124 0.0000 2.098709 57.1088 125 0.0000 2.137766 58.1716 126 0.0000 2.144881 58.3652 127 0.0000 2.166922 58.9649 128 0.0000 2.260932 61.5231 129 0.0000 2.269378 61.7529 130 0.0000 2.305448 62.7344 131 0.0000 2.309103 62.8339 132 0.0000 2.373690 64.5914 133 0.0000 2.387073 64.9556 134 0.0000 2.414170 65.6929 135 0.0000 2.440215 66.4016 136 0.0000 2.473626 67.3108 137 0.0000 2.477113 67.4057 138 0.0000 2.495078 67.8945 139 0.0000 2.560391 69.6718 140 0.0000 2.672824 72.7312 141 0.0000 2.739980 74.5587 142 0.0000 2.768643 75.3386 143 0.0000 2.836203 77.1770 144 0.0000 2.885955 78.5308 145 0.0000 2.907145 79.1074 146 0.0000 2.933500 79.8246 147 0.0000 2.988197 81.3130 148 0.0000 3.002787 81.7100 149 0.0000 3.522235 95.8449 150 0.0000 3.575392 97.2914 151 0.0000 3.590095 97.6914 152 0.0000 3.732036 101.5539 153 0.0000 3.904869 106.2569 154 0.0000 3.906459 106.3002 155 0.0000 3.920497 106.6821 156 0.0000 3.923753 106.7707 157 0.0000 3.981835 108.3512 158 0.0000 4.005157 108.9859 159 0.0000 4.061145 110.5094 160 0.0000 4.124358 112.2295 161 0.0000 4.127435 112.3132 162 0.0000 4.189144 113.9924 163 0.0000 4.198453 114.2457 164 0.0000 4.209703 114.5518 165 0.0000 4.230743 115.1244 166 0.0000 4.290117 116.7400 167 0.0000 4.309174 117.2586 168 0.0000 4.320523 117.5674 169 0.0000 4.390882 119.4820 170 0.0000 4.404882 119.8629 171 0.0000 4.418028 120.2207 172 0.0000 4.455492 121.2401 173 0.0000 4.455610 121.2433 174 0.0000 4.474793 121.7653 175 0.0000 4.527146 123.1899 176 0.0000 4.533497 123.3627 177 0.0000 4.561132 124.1147 178 0.0000 4.604592 125.2973 179 0.0000 4.650012 126.5332 180 0.0000 4.654628 126.6589 181 0.0000 4.704271 128.0097 182 0.0000 4.785249 130.2132 183 0.0000 4.840894 131.7274 184 0.0000 4.848307 131.9291 185 0.0000 4.935701 134.3072 186 0.0000 4.978528 135.4726 187 0.0000 5.163196 140.4977 188 0.0000 5.192177 141.2863 189 0.0000 5.218682 142.0075 190 0.0000 5.228710 142.2804 191 0.0000 5.324119 144.8766 192 0.0000 5.427409 147.6873 193 0.0000 5.537985 150.6962 194 0.0000 5.711444 155.4163 195 0.0000 6.224836 169.3864 196 0.0000 6.422369 174.7616 197 0.0000 6.426868 174.8840 198 0.0000 6.532570 177.7603 199 0.0000 6.568736 178.7444 200 0.0000 6.750602 183.6932 201 0.0000 6.942705 188.9206 202 0.0000 7.151459 194.6011 203 0.0000 7.293475 198.4655 204 0.0000 7.332813 199.5360 205 0.0000 7.337681 199.6684 206 0.0000 7.390399 201.1030 207 0.0000 7.455006 202.8610 208 0.0000 7.482307 203.6039 209 0.0000 7.484677 203.6684 210 0.0000 7.707162 209.7225 211 0.0000 7.973490 216.9697 212 0.0000 7.974864 217.0071 213 0.0000 8.630383 234.8447 214 0.0000 8.838386 240.5047 215 0.0000 16.320657 444.1077 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 P : -0.173393 1 H : 0.047289 2 H : 0.047286 3 H : 0.057233 4 H : 0.300193 5 O : -0.477417 6 H : 0.198809 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 P s : 5.522992 s : 5.522992 pz : 3.162731 p : 9.381467 px : 3.097071 py : 3.121665 dz2 : 0.120955 d : 0.250161 dxz : 0.001595 dyz : 0.001883 dx2y2 : 0.122926 dxy : 0.002801 f0 : 0.005815 f : 0.018773 f+1 : 0.002264 f-1 : 0.002172 f+2 : 0.000308 f-2 : 0.000428 f+3 : 0.003823 f-3 : 0.003964 1 H s : 0.936253 s : 0.936253 pz : -0.000493 p : 0.016069 px : 0.016875 py : -0.000314 dz2 : -0.000461 d : 0.000390 dxz : 0.000303 dyz : 0.000002 dx2y2 : 0.000188 dxy : 0.000358 2 H s : 0.936248 s : 0.936248 pz : -0.000489 p : 0.016076 px : -0.000917 py : 0.017482 dz2 : -0.000461 d : 0.000390 dxz : -0.000018 dyz : 0.000322 dx2y2 : 0.000279 dxy : 0.000267 3 H s : 0.931309 s : 0.931309 pz : 0.016072 p : 0.011306 px : -0.002696 py : -0.002070 dz2 : 0.000687 d : 0.000152 dxz : 0.000224 dyz : 0.000187 dx2y2 : -0.000916 dxy : -0.000030 4 H s : 0.619680 s : 0.619680 pz : 0.016207 p : 0.045086 px : 0.017261 py : 0.011617 dz2 : 0.005742 d : 0.035041 dxz : 0.005182 dyz : 0.005666 dx2y2 : 0.012578 dxy : 0.005873 5 O s : 3.891068 s : 3.891068 pz : 1.280050 p : 4.566566 px : 1.661853 py : 1.624663 dz2 : 0.007742 d : 0.018614 dxz : 0.001986 dyz : 0.002284 dx2y2 : 0.001385 dxy : 0.005216 f0 : 0.000351 f : 0.001170 f+1 : 0.000080 f-1 : 0.000083 f+2 : 0.000008 f-2 : 0.000180 f+3 : 0.000271 f-3 : 0.000197 6 H s : 0.678064 s : 0.678064 pz : 0.022948 p : 0.105125 px : 0.041875 py : 0.040302 dz2 : 0.000799 d : 0.018002 dxz : 0.008675 dyz : 0.008411 dx2y2 : 0.000074 dxy : 0.000042 ------------------------ MULLIKEN OVERLAP CHARGES ------------------------ B( 0-P , 1-H ) : 0.8024 B( 0-P , 2-H ) : 0.8023 B( 0-P , 3-H ) : 0.7908 B( 0-P , 5-O ) : -0.0659 B( 4-H , 5-O ) : 0.4614 B( 4-H , 6-H ) : 0.0552 B( 5-O , 6-H ) : 0.5846 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 P : 1.424117 1 H : -0.416845 2 H : -0.416880 3 H : -0.409904 4 H : -0.676665 5 O : 1.012633 6 H : -0.516456 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 P s : 4.722174 s : 4.722174 pz : 2.821438 p : 8.391608 px : 2.777979 py : 2.792191 dz2 : 0.160721 d : 0.369916 dxz : 0.012601 dyz : 0.014296 dx2y2 : 0.167984 dxy : 0.014315 f0 : 0.027317 f : 0.092185 f+1 : 0.011349 f-1 : 0.011196 f+2 : 0.000832 f-2 : 0.004005 f+3 : 0.019566 f-3 : 0.017920 1 H s : 0.828046 s : 0.828046 pz : 0.098206 p : 0.378657 px : 0.186251 py : 0.094200 dz2 : 0.018479 d : 0.210142 dxz : 0.072424 dyz : 0.000336 dx2y2 : 0.048404 dxy : 0.070498 2 H s : 0.828052 s : 0.828052 pz : 0.098214 p : 0.378681 px : 0.092761 py : 0.187705 dz2 : 0.018480 d : 0.210147 dxz : 0.000104 dyz : 0.072657 dx2y2 : 0.052531 dxy : 0.066375 3 H s : 0.826308 s : 0.826308 pz : 0.189271 p : 0.374201 px : 0.091441 py : 0.093489 dz2 : 0.068268 d : 0.209395 dxz : 0.065949 dyz : 0.067069 dx2y2 : 0.007773 dxy : 0.000335 4 H s : 0.603561 s : 0.603561 pz : 0.161542 p : 0.643713 px : 0.234811 py : 0.247360 dz2 : 0.070885 d : 0.429391 dxz : 0.064942 dyz : 0.073348 dx2y2 : 0.111743 dxy : 0.108473 5 O s : 3.009784 s : 3.009784 pz : 1.185148 p : 3.893026 px : 1.359172 py : 1.348707 dz2 : 0.037840 d : 0.070068 dxz : 0.007282 dyz : 0.008591 dx2y2 : 0.000688 dxy : 0.015666 f0 : 0.006929 f : 0.014489 f+1 : 0.000981 f-1 : 0.001189 f+2 : 0.000056 f-2 : 0.002394 f+3 : 0.001805 f-3 : 0.001134 6 H s : 0.594712 s : 0.594712 pz : 0.243710 p : 0.555891 px : 0.156876 py : 0.155305 dz2 : 0.114898 d : 0.365853 dxz : 0.123764 dyz : 0.124703 dx2y2 : 0.001809 dxy : 0.000679 --------------------------------- LOEWDIN BOND ORDERS (THRESH 0.050000) --------------------------------- B( 0-P , 1-H ) : 1.2849 B( 0-P , 2-H ) : 1.2850 B( 0-P , 3-H ) : 1.2775 B( 0-P , 4-H ) : 0.2331 B( 0-P , 5-O ) : 0.0813 B( 1-H , 2-H ) : 0.3459 B( 1-H , 3-H ) : 0.3442 B( 2-H , 3-H ) : 0.3442 B( 4-H , 5-O ) : 1.7858 B( 4-H , 6-H ) : 0.5188 B( 5-O , 6-H ) : 1.7971 ------------------------------------------ LOEWDIN REDUCED ORBITAL POPULATIONS PER MO ------------------------------------------- THRESHOLD FOR PRINTING IS 0.1% 0 1 2 3 4 5 -79.95720 -20.54862 -7.50012 -5.39379 -5.39378 -5.39284 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 P s 99.8 0.0 90.6 0.0 0.0 0.1 0 P pz 0.0 0.0 0.0 0.0 59.1 39.3 0 P px 0.0 0.0 0.0 52.8 18.2 27.4 0 P py 0.0 0.0 0.0 45.5 21.0 31.9 1 H s 0.0 0.0 0.3 0.1 0.0 0.0 1 H px 0.0 0.0 1.2 0.3 0.1 0.1 1 H dz2 0.0 0.0 0.4 0.0 0.0 0.0 1 H dxz 0.0 0.0 0.0 0.0 0.2 0.1 1 H dx2y2 0.0 0.0 1.2 0.1 0.0 0.0 1 H dxy 0.0 0.0 0.0 0.1 0.1 0.1 2 H s 0.0 0.0 0.3 0.1 0.0 0.0 2 H py 0.0 0.0 1.2 0.3 0.1 0.1 2 H dz2 0.0 0.0 0.4 0.0 0.0 0.0 2 H dyz 0.0 0.0 0.0 0.0 0.2 0.1 2 H dx2y2 0.0 0.0 1.2 0.1 0.0 0.0 2 H dxy 0.0 0.0 0.0 0.1 0.1 0.1 3 H s 0.0 0.0 0.3 0.0 0.2 0.0 3 H pz 0.0 0.0 1.2 0.0 0.4 0.1 3 H dz2 0.0 0.0 1.6 0.0 0.2 0.0 3 H dxz 0.0 0.0 0.0 0.1 0.0 0.1 3 H dyz 0.0 0.0 0.0 0.1 0.0 0.1 4 H s 0.0 0.1 0.0 0.0 0.0 0.0 4 H px 0.0 0.3 0.0 0.0 0.0 0.0 4 H py 0.0 0.3 0.0 0.0 0.0 0.0 4 H dxz 0.0 0.1 0.0 0.0 0.0 0.0 4 H dyz 0.0 0.1 0.0 0.0 0.0 0.0 4 H dxy 0.0 0.4 0.0 0.0 0.0 0.0 5 O s 0.0 97.0 0.0 0.0 0.0 0.0 6 H s 0.0 0.1 0.0 0.0 0.0 0.0 6 H pz 0.0 0.7 0.0 0.0 0.0 0.0 6 H dz2 0.0 0.6 0.0 0.0 0.0 0.0 6 7 8 9 10 11 -1.33295 -0.86818 -0.69785 -0.56852 -0.53621 -0.53599 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 38.1 0.0 0.0 0.0 0.0 0 P pz 0.1 0.6 0.1 0.2 0.0 22.3 0 P px 0.1 0.5 0.2 0.1 19.5 6.5 0 P py 0.1 0.5 0.2 0.1 16.8 7.5 0 P dz2 0.0 0.0 0.0 0.0 0.0 8.0 0 P dxz 0.1 0.0 0.1 0.1 0.1 0.1 0 P dyz 0.1 0.0 0.1 0.1 0.0 0.2 0 P dx2y2 0.0 0.0 0.0 0.0 8.3 0.0 0 P dxy 0.1 0.0 0.2 0.0 0.1 0.2 0 P f0 0.0 0.2 0.0 0.0 0.0 0.9 0 P f+1 0.0 0.1 0.0 0.0 0.3 0.0 0 P f-1 0.0 0.1 0.0 0.0 0.3 0.0 0 P f-2 0.0 0.0 0.1 0.1 0.0 0.0 0 P f+3 0.0 0.2 0.0 0.0 0.3 0.3 0 P f-3 0.0 0.1 0.0 0.0 0.4 0.2 1 H s 0.0 12.5 0.1 0.0 19.1 6.4 1 H pz 0.0 0.1 0.0 0.0 0.0 2.6 1 H px 0.0 5.8 0.0 0.0 0.6 0.2 1 H py 0.0 0.0 0.0 0.0 2.0 0.7 1 H dz2 0.0 0.2 0.0 0.0 0.1 0.1 1 H dxz 0.0 0.0 0.0 0.0 0.0 1.8 1 H dx2y2 0.0 0.7 0.0 0.0 0.0 0.1 1 H dxy 0.0 0.0 0.0 0.0 1.4 0.6 2 H s 0.0 12.5 0.1 0.0 19.2 6.3 2 H pz 0.0 0.1 0.0 0.0 0.0 2.6 2 H px 0.0 0.2 0.0 0.0 2.1 0.7 2 H py 0.0 5.7 0.0 0.0 0.6 0.2 2 H dz2 0.0 0.2 0.0 0.0 0.1 0.1 2 H dyz 0.0 0.0 0.0 0.0 0.0 1.8 2 H dx2y2 0.0 0.6 0.0 0.0 0.1 0.2 2 H dxy 0.0 0.1 0.0 0.0 1.4 0.5 3 H s 0.0 12.5 0.0 0.0 0.0 25.5 3 H pz 0.0 5.5 0.0 0.0 0.0 0.8 3 H px 0.0 0.2 0.0 0.0 2.1 0.7 3 H py 0.0 0.2 0.0 0.0 1.8 0.8 3 H dz2 0.0 0.7 0.0 0.0 0.0 0.1 3 H dxz 0.0 0.1 0.0 0.0 1.4 0.5 3 H dyz 0.0 0.1 0.0 0.0 1.2 0.5 3 H dx2y2 0.0 0.0 0.0 0.0 0.4 0.0 4 H s 12.0 0.4 12.6 3.6 0.0 0.0 4 H pz 1.9 0.2 2.3 2.7 0.0 0.1 4 H px 3.4 0.2 0.7 1.4 0.1 0.0 4 H py 4.0 0.3 0.8 1.7 0.0 0.0 4 H dz2 0.1 0.0 0.8 2.5 0.0 0.0 4 H dxz 0.8 0.0 1.0 0.5 0.0 0.0 4 H dyz 0.9 0.0 1.1 0.5 0.0 0.0 4 H dxy 1.7 0.0 0.4 1.8 0.0 0.0 5 O s 47.9 0.0 0.0 5.3 0.0 0.0 5 O pz 0.4 0.1 40.9 17.7 0.0 0.0 5 O px 0.4 0.1 7.2 21.0 0.0 0.0 5 O py 0.5 0.1 8.3 25.0 0.0 0.0 5 O dz2 0.1 0.0 1.5 0.3 0.0 0.0 5 O dxz 0.0 0.0 0.2 0.1 0.0 0.0 5 O dyz 0.0 0.0 0.3 0.1 0.0 0.0 5 O dxy 0.1 0.0 0.5 0.1 0.0 0.0 5 O f0 0.1 0.0 0.1 0.2 0.0 0.0 6 H s 12.4 0.0 12.9 4.0 0.0 0.0 6 H pz 9.1 0.0 1.3 1.0 0.0 0.0 6 H px 0.0 0.0 1.1 2.1 0.0 0.0 6 H py 0.0 0.0 1.3 2.5 0.0 0.0 6 H dz2 3.2 0.0 1.2 0.6 0.0 0.0 6 H dxz 0.0 0.0 0.9 2.0 0.0 0.0 6 H dyz 0.0 0.0 1.1 2.4 0.0 0.0 12 13 14 15 16 17 -0.49201 -0.40302 0.02497 0.04387 0.04948 0.05146 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 7.4 1.7 0.1 0.0 0.0 0 P pz 0.0 19.3 0.1 7.0 0.0 11.6 0 P px 0.0 13.6 0.8 0.2 13.4 4.9 0 P py 0.0 15.9 0.9 0.2 11.6 5.6 0 P dz2 0.0 0.0 0.0 0.1 0.0 1.7 0 P dxz 0.0 0.2 0.0 0.0 0.0 0.0 0 P dyz 0.0 0.2 0.0 0.0 0.0 0.0 0 P dx2y2 0.1 0.0 0.0 0.0 1.5 0.0 0 P dxy 0.0 0.1 0.0 0.0 0.0 0.0 0 P f0 0.0 0.2 0.0 0.0 0.0 0.0 0 P f-1 0.0 0.1 0.0 0.0 0.0 0.0 0 P f+3 0.0 0.2 0.0 0.0 0.0 0.0 0 P f-3 0.0 0.1 0.0 0.0 0.0 0.0 1 H s 0.0 2.8 26.7 3.2 35.1 11.5 1 H pz 0.0 2.2 0.0 0.0 0.0 0.0 1 H px 0.0 1.0 1.1 0.2 1.3 0.3 1 H py 0.0 1.8 0.0 0.0 0.0 0.0 1 H dxz 0.0 1.4 0.0 0.0 0.0 0.1 1 H dx2y2 0.0 0.3 0.0 0.0 0.0 0.0 1 H dxy 0.0 1.2 0.0 0.0 0.1 0.0 2 H s 0.0 2.8 26.8 3.2 35.2 11.3 2 H pz 0.0 2.2 0.0 0.0 0.0 0.0 2 H px 0.0 1.6 0.1 0.0 0.0 0.0 2 H py 0.0 1.2 1.0 0.1 1.3 0.3 2 H dyz 0.0 1.4 0.0 0.0 0.0 0.1 2 H dx2y2 0.0 0.5 0.0 0.0 0.0 0.0 2 H dxy 0.0 1.0 0.0 0.0 0.1 0.0 3 H s 0.0 2.8 18.9 12.1 0.0 43.4 3 H pz 0.0 1.5 1.0 0.2 0.0 1.7 3 H px 0.0 1.5 0.0 0.0 0.0 0.0 3 H py 0.0 1.8 0.0 0.0 0.0 0.0 3 H dz2 0.0 0.8 0.0 0.0 0.0 0.0 3 H dxz 0.0 1.0 0.0 0.0 0.1 0.0 3 H dyz 0.0 1.2 0.0 0.0 0.1 0.1 4 H s 0.0 1.5 4.7 1.2 0.0 2.8 4 H pz 0.0 0.9 0.0 0.0 0.0 0.0 4 H px 4.4 1.4 0.0 0.0 0.0 0.0 4 H py 3.7 1.6 0.0 0.0 0.0 0.0 4 H dxz 0.4 0.5 0.0 0.1 0.0 0.0 4 H dyz 0.4 0.5 0.0 0.1 0.0 0.0 4 H dx2y2 5.5 0.0 0.0 0.0 0.0 0.0 4 H dxy 0.0 1.0 0.0 0.0 0.0 0.0 5 O s 0.0 0.3 0.1 0.2 0.0 0.1 5 O pz 0.0 0.2 0.3 4.4 0.0 0.0 5 O px 38.4 0.8 0.0 0.1 0.0 0.2 5 O py 32.5 1.0 0.0 0.2 0.0 0.2 6 H s 0.0 0.2 14.5 63.5 0.0 3.5 6 H pz 0.0 0.1 0.5 3.2 0.0 0.2 6 H px 4.5 0.0 0.0 0.0 0.0 0.0 6 H py 3.8 0.1 0.0 0.1 0.0 0.0 6 H dxz 3.2 0.0 0.0 0.0 0.0 0.0 6 H dyz 2.7 0.0 0.0 0.0 0.0 0.0 18 19 20 21 22 23 0.07704 0.08593 0.08935 0.11286 0.13287 0.15534 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.7 0.7 0.0 2.9 50.0 4.8 0 P pz 1.8 50.8 0.0 2.9 0.3 1.9 0 P px 10.0 0.6 23.4 15.4 0.5 2.2 0 P py 11.7 0.7 19.9 18.2 0.6 2.6 0 P dz2 3.9 14.5 0.0 2.9 0.2 3.5 0 P dxz 0.1 1.6 0.1 1.8 0.0 6.8 0 P dyz 0.1 1.9 0.1 2.1 0.0 7.9 0 P dx2y2 0.0 0.0 19.6 0.0 0.0 0.0 0 P dxy 0.6 0.0 0.1 8.4 2.4 0.5 0 P f0 0.0 0.2 0.0 0.0 0.2 0.0 0 P f+3 0.0 0.0 0.1 0.1 0.1 0.0 0 P f-3 0.0 0.0 0.2 0.0 0.1 0.0 1 H s 0.4 0.8 5.4 1.9 2.3 1.3 1 H pz 0.1 2.9 0.0 0.1 0.2 0.9 1 H px 0.3 0.3 2.0 0.1 5.6 2.4 1 H py 0.0 0.1 2.1 4.5 0.4 0.0 1 H dz2 0.0 0.3 0.0 0.1 0.1 0.0 1 H dyz 0.0 0.0 0.0 0.0 0.0 0.1 1 H dx2y2 0.0 0.0 0.2 0.0 0.5 0.1 1 H dxy 0.0 0.0 0.0 0.2 0.0 0.1 2 H s 0.4 0.7 5.4 1.9 2.3 1.3 2 H pz 0.1 2.9 0.0 0.1 0.2 0.9 2 H px 0.1 0.2 1.8 4.4 0.6 0.1 2 H py 0.3 0.3 2.3 0.3 5.4 2.4 2 H dz2 0.0 0.3 0.0 0.1 0.1 0.0 2 H dx2y2 0.0 0.0 0.2 0.0 0.5 0.0 2 H dxy 0.0 0.0 0.0 0.2 0.0 0.1 3 H s 4.1 6.1 0.0 0.5 2.2 1.8 3 H pz 0.8 1.9 0.0 0.6 4.2 0.0 3 H px 0.1 0.1 2.1 1.5 0.1 1.0 3 H py 0.1 0.1 1.8 1.8 0.1 1.1 3 H dz2 0.2 0.0 0.0 0.0 0.7 0.1 3 H dxz 0.0 0.0 0.0 0.1 0.0 0.1 3 H dyz 0.0 0.1 0.0 0.1 0.0 0.1 3 H dx2y2 0.0 0.0 0.3 0.0 0.0 0.0 4 H s 50.2 1.0 0.0 18.2 3.0 2.2 4 H pz 0.1 1.5 0.0 0.4 0.4 3.2 4 H px 0.1 0.0 1.1 0.2 0.5 0.1 4 H py 0.1 0.1 1.0 0.3 0.6 0.1 4 H dz2 0.0 0.0 0.0 0.0 0.0 0.2 4 H dxz 0.0 0.1 0.1 0.0 0.1 0.2 4 H dyz 0.0 0.1 0.0 0.0 0.1 0.3 4 H dx2y2 0.0 0.0 0.3 0.0 0.0 0.0 4 H dxy 0.2 0.0 0.0 0.1 0.1 0.0 5 O s 0.3 0.1 0.0 2.4 4.5 10.2 5 O pz 7.2 0.3 0.0 1.7 1.9 15.4 5 O px 1.0 0.9 5.3 0.9 3.3 4.9 5 O py 1.2 1.0 4.5 1.0 3.9 5.8 5 O dxy 0.1 0.0 0.0 0.0 0.0 0.3 6 H s 2.1 4.1 0.0 0.7 0.8 5.2 6 H pz 0.7 0.2 0.0 0.3 0.8 4.4 6 H px 0.0 0.9 0.1 0.1 0.0 1.2 6 H py 0.0 1.0 0.1 0.1 0.0 1.4 6 H dz2 0.1 0.0 0.0 0.1 0.0 0.1 6 H dxz 0.0 0.1 0.0 0.0 0.0 0.1 6 H dyz 0.0 0.1 0.0 0.0 0.0 0.1 6 H dxy 0.0 0.0 0.0 0.0 0.0 0.1 24 25 26 27 28 29 0.15885 0.15943 0.17320 0.18683 0.19518 0.20039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.8 0.0 0.0 0.1 0.2 0.0 0 P pz 16.9 0.0 0.0 0.0 1.0 0.0 0 P px 2.9 15.3 1.4 1.0 0.7 2.0 0 P py 3.7 12.8 1.3 1.2 0.8 1.6 0 P dz2 23.1 0.0 0.0 0.1 0.1 0.0 0 P dxz 1.0 0.0 13.6 4.0 0.8 21.5 0 P dyz 1.2 0.0 11.7 4.4 0.8 18.5 0 P dx2y2 0.0 26.1 0.2 0.1 0.1 0.5 0 P dxy 0.7 0.2 0.0 18.7 12.2 0.0 0 P f0 0.2 0.0 0.0 0.0 0.1 0.0 0 P f+1 0.0 0.1 0.0 0.0 0.0 0.1 0 P f-1 0.0 0.1 0.0 0.0 0.0 0.1 0 P f-2 0.0 0.0 0.0 0.2 0.3 0.0 0 P f-3 0.0 0.1 0.0 0.0 0.0 0.1 1 H s 2.2 8.9 0.6 0.4 0.1 0.6 1 H pz 1.6 0.0 2.2 1.1 0.2 6.5 1 H px 1.2 8.5 0.0 0.1 0.6 0.1 1 H py 0.1 0.7 0.4 2.7 3.7 1.4 1 H dz2 0.8 0.1 0.0 0.0 0.0 0.0 1 H dxz 0.6 0.0 0.0 0.0 0.0 0.1 1 H dyz 0.0 0.0 0.5 0.2 0.0 0.6 1 H dx2y2 0.0 0.4 0.0 0.0 0.0 0.0 1 H dxy 0.2 0.5 0.0 0.0 0.0 0.1 2 H s 2.3 8.7 0.6 0.4 0.1 0.6 2 H pz 1.6 0.0 2.2 1.0 0.2 6.5 2 H px 0.1 0.5 0.4 2.7 3.9 1.4 2 H py 1.3 8.6 0.0 0.0 0.4 0.0 2 H dz2 0.8 0.1 0.0 0.0 0.0 0.0 2 H dxz 0.0 0.0 0.4 0.2 0.0 0.6 2 H dyz 0.6 0.0 0.0 0.0 0.0 0.0 2 H dx2y2 0.0 0.3 0.0 0.0 0.0 0.0 2 H dxy 0.2 0.7 0.0 0.0 0.0 0.0 3 H s 10.7 0.0 0.0 0.0 0.8 0.0 3 H pz 12.3 0.0 0.0 0.0 0.4 0.0 3 H px 0.1 0.8 4.1 2.6 1.0 1.8 3 H py 0.1 0.7 3.6 2.9 1.1 1.6 3 H dz2 0.1 0.0 0.0 0.0 0.0 0.0 3 H dxz 0.1 0.8 0.0 0.0 0.0 0.0 3 H dyz 0.2 0.6 0.0 0.0 0.0 0.0 3 H dx2y2 0.0 0.9 0.0 0.0 0.0 0.1 3 H dxy 0.0 0.0 0.0 0.6 0.5 0.0 4 H s 0.3 0.0 0.0 5.3 1.1 0.0 4 H pz 0.3 0.0 0.0 0.7 1.6 0.0 4 H px 0.2 0.5 0.3 0.6 0.3 1.0 4 H py 0.3 0.4 0.2 0.7 0.4 0.8 4 H dz2 0.1 0.0 0.0 0.8 0.1 0.0 4 H dxz 0.1 0.2 0.0 0.2 0.0 0.1 4 H dyz 0.1 0.2 0.0 0.2 0.0 0.0 4 H dx2y2 0.0 0.5 0.3 0.0 0.0 0.7 4 H dxy 0.2 0.0 0.0 0.2 0.0 0.0 5 O s 2.2 0.0 0.0 14.9 0.8 0.0 5 O pz 0.7 0.0 0.0 0.6 14.3 0.0 5 O px 2.0 0.8 26.4 3.2 19.0 15.2 5 O py 2.4 0.6 22.5 3.8 22.6 12.7 5 O dz2 0.1 0.0 0.0 0.8 0.3 0.0 5 O dx2y2 0.0 0.1 0.3 0.0 0.0 1.2 5 O dxy 0.0 0.0 0.0 0.2 0.7 0.0 6 H s 0.9 0.0 0.0 6.7 2.7 0.0 6 H pz 1.2 0.0 0.0 13.4 0.2 0.0 6 H px 0.4 0.0 3.3 0.9 2.2 0.5 6 H py 0.4 0.0 2.9 1.1 2.6 0.4 6 H dz2 0.0 0.0 0.0 0.2 0.0 0.0 6 H dxz 0.0 0.0 0.2 0.0 0.1 0.0 6 H dyz 0.0 0.0 0.2 0.1 0.1 0.0 6 H dx2y2 0.0 0.0 0.1 0.0 0.0 0.6 6 H dxy 0.1 0.0 0.0 0.2 0.3 0.0 30 31 32 33 34 35 0.23074 0.25310 0.26960 0.27341 0.27625 0.27756 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 1.0 1.8 0.0 0.3 0.0 1.2 0 P pz 4.0 1.4 0.0 7.8 0.0 0.3 0 P px 1.6 1.9 5.8 1.8 1.8 2.0 0 P py 1.9 2.2 5.0 2.2 1.6 2.3 0 P dz2 2.3 1.7 0.0 12.0 0.0 6.5 0 P dxz 7.6 1.6 1.2 0.6 1.3 0.3 0 P dyz 9.0 1.8 1.0 0.6 1.1 0.4 0 P dx2y2 0.0 0.1 12.7 0.0 6.0 0.0 0 P dxy 1.5 9.7 0.1 1.5 0.0 2.2 0 P f0 0.4 0.0 0.0 0.3 0.0 3.1 0 P f+1 0.0 0.0 0.5 0.3 1.6 0.0 0 P f-1 0.0 0.0 0.4 0.3 1.4 0.0 0 P f+2 0.0 0.0 0.6 0.0 0.7 0.0 0 P f+3 0.0 0.7 0.0 0.1 0.3 0.5 0 P f-3 0.0 0.5 0.1 0.1 0.6 0.3 1 H s 0.4 0.6 2.2 0.4 0.9 0.9 1 H pz 3.1 1.0 1.8 5.4 1.9 2.7 1 H px 0.6 0.5 16.3 5.0 9.5 3.5 1 H py 0.5 8.0 1.3 2.9 0.0 0.2 1 H dz2 0.1 0.0 0.4 0.0 0.6 0.0 1 H dxz 0.0 0.0 0.1 0.2 0.2 0.4 1 H dyz 0.6 0.4 0.0 0.0 0.0 0.3 1 H dx2y2 0.1 0.3 0.4 0.4 0.2 0.3 1 H dxy 0.1 0.2 0.0 0.0 0.0 0.0 2 H s 0.4 0.6 2.2 0.4 0.9 0.8 2 H pz 3.2 1.0 1.9 5.3 1.8 2.9 2 H px 0.4 8.3 2.0 2.4 0.0 0.1 2 H py 0.7 0.2 15.4 5.5 10.0 3.3 2 H dz2 0.1 0.0 0.4 0.0 0.6 0.0 2 H dxz 0.6 0.4 0.0 0.0 0.0 0.3 2 H dyz 0.0 0.0 0.1 0.2 0.2 0.5 2 H dx2y2 0.1 0.2 0.4 0.4 0.3 0.3 2 H dxy 0.1 0.3 0.0 0.0 0.0 0.0 3 H s 0.8 0.7 0.0 4.0 0.0 1.2 3 H pz 0.0 0.7 0.0 23.9 0.0 6.9 3 H px 2.1 0.1 6.6 0.0 1.5 0.2 3 H py 2.4 0.1 5.6 0.0 1.3 0.3 3 H dz2 0.1 0.0 0.0 1.3 0.0 0.5 3 H dxz 0.0 0.0 0.1 0.0 0.3 0.0 3 H dyz 0.0 0.0 0.1 0.0 0.3 0.0 3 H dx2y2 0.0 0.0 0.2 0.0 0.6 0.0 3 H dxy 0.3 1.4 0.0 0.0 0.0 0.3 4 H s 10.8 0.3 0.0 1.4 0.0 0.5 4 H pz 0.4 0.5 0.0 1.1 0.0 1.0 4 H px 1.5 0.5 1.3 0.9 0.8 0.1 4 H py 1.7 0.6 1.1 1.0 0.7 0.2 4 H dz2 0.1 0.3 0.0 0.6 0.0 0.3 4 H dxz 0.3 0.4 0.0 0.2 1.8 0.0 4 H dyz 0.3 0.5 0.0 0.3 1.5 0.0 4 H dx2y2 0.0 0.0 1.3 0.0 0.0 0.0 4 H dxy 0.1 0.0 0.0 0.0 0.0 2.4 5 O s 3.6 6.4 0.0 1.3 0.0 21.3 5 O pz 19.1 17.8 0.0 0.2 0.0 0.9 5 O px 2.5 0.1 0.3 0.3 1.9 0.3 5 O py 3.0 0.1 0.2 0.3 1.6 0.4 5 O dz2 0.0 1.2 0.0 0.9 0.0 1.9 5 O dxz 0.1 1.4 0.2 0.0 2.4 0.1 5 O dyz 0.2 1.6 0.2 0.0 2.0 0.2 5 O dx2y2 0.0 0.0 0.2 0.0 0.1 0.0 5 O dxy 2.1 0.1 0.0 0.0 0.0 0.5 6 H s 1.6 3.5 0.0 1.1 0.0 1.9 6 H pz 3.6 5.3 0.0 3.6 0.0 16.2 6 H px 0.3 4.4 5.2 0.0 19.8 1.2 6 H py 0.4 5.4 4.4 0.1 16.4 1.7 6 H dz2 0.7 0.2 0.0 0.6 0.0 2.8 6 H dxz 0.0 0.3 0.3 0.0 1.7 0.1 6 H dyz 0.0 0.4 0.2 0.0 1.4 0.1 6 H dx2y2 0.0 0.0 0.1 0.0 0.1 0.0 6 H dxy 1.1 0.0 0.0 0.0 0.0 0.5 36 37 38 39 40 41 0.28701 0.29990 0.32546 0.33094 0.33202 0.33634 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 9.8 8.0 0.0 0.0 4.2 0.0 0 P pz 0.7 4.0 0.0 0.0 1.2 0.0 0 P px 0.7 0.8 0.0 0.4 0.0 0.7 0 P py 0.8 1.0 0.0 0.3 0.0 0.6 0 P dz2 4.2 7.1 0.0 0.0 12.2 0.0 0 P dxz 0.4 4.3 0.0 3.1 1.4 2.4 0 P dyz 0.4 5.1 0.0 2.3 2.2 1.9 0 P dx2y2 0.0 0.0 0.6 1.3 0.0 25.1 0 P dxy 2.9 0.7 0.0 0.0 3.9 0.2 0 P f0 0.1 6.8 0.0 0.0 0.9 0.0 0 P f+1 2.3 0.1 2.6 0.4 0.4 2.3 0 P f-1 2.6 0.1 2.2 0.3 0.5 1.9 0 P f+2 0.0 0.0 2.9 6.3 0.0 0.8 0 P f-2 0.1 0.6 0.0 0.0 0.4 0.0 0 P f+3 2.1 0.5 0.8 1.5 4.0 1.5 0 P f-3 1.3 0.3 1.3 1.8 2.8 2.5 1 H s 3.8 1.2 0.1 0.4 1.5 2.7 1 H pz 0.1 1.7 9.9 11.9 0.2 0.9 1 H px 4.4 2.7 0.1 0.6 1.5 2.2 1 H py 0.0 0.2 12.4 6.9 4.2 2.9 1 H dz2 0.6 0.0 0.8 0.4 0.7 0.3 1 H dxz 0.0 0.1 1.9 2.1 0.0 0.1 1 H dyz 0.0 0.6 0.0 0.1 0.3 0.0 1 H dx2y2 0.4 0.5 0.2 0.1 0.5 0.1 1 H dxy 0.0 0.0 2.4 1.1 0.8 0.4 2 H s 3.8 1.2 0.1 0.3 1.5 2.7 2 H pz 0.1 1.8 9.9 11.5 0.6 0.9 2 H px 0.1 0.4 12.4 7.9 3.7 2.5 2 H py 4.3 2.6 0.0 0.4 1.2 2.6 2 H dz2 0.6 0.0 0.8 0.3 0.8 0.3 2 H dxz 0.0 0.6 0.0 0.0 0.3 0.0 2 H dyz 0.0 0.1 1.9 2.1 0.1 0.1 2 H dx2y2 0.4 0.4 0.4 0.2 0.3 0.1 2 H dxy 0.0 0.1 2.1 1.1 0.8 0.3 3 H s 1.5 6.7 0.0 0.0 0.7 0.0 3 H pz 3.9 10.3 0.0 0.0 3.4 0.0 3 H px 6.4 2.0 14.8 0.1 1.0 1.6 3 H py 7.4 2.3 12.7 0.1 1.2 1.3 3 H dz2 0.5 1.5 0.0 0.0 0.5 0.0 3 H dxz 0.5 0.2 2.4 0.1 0.2 0.2 3 H dyz 0.6 0.2 2.1 0.1 0.2 0.1 3 H dx2y2 0.0 0.0 1.0 1.4 0.0 0.9 3 H dxy 0.1 0.3 0.0 0.0 0.0 0.0 4 H s 0.2 0.2 0.0 0.0 2.0 0.0 4 H pz 1.4 0.8 0.0 0.0 4.8 0.0 4 H px 0.9 0.7 0.0 11.3 0.3 1.3 4 H py 1.1 0.8 0.0 9.5 0.4 1.1 4 H dz2 0.1 0.2 0.0 0.0 0.0 0.0 4 H dxz 0.0 0.1 0.0 0.0 0.0 0.0 4 H dyz 0.0 0.1 0.0 0.0 0.0 0.0 4 H dx2y2 0.0 0.0 0.0 0.8 0.0 0.1 4 H dxy 0.3 0.0 0.0 0.0 0.0 0.0 5 O s 0.1 1.7 0.0 0.0 0.6 0.0 5 O pz 3.1 3.4 0.0 0.0 1.0 0.0 5 O px 0.9 0.6 0.0 0.2 2.3 2.9 5 O py 1.0 0.7 0.0 0.2 2.7 2.4 5 O dz2 1.2 0.9 0.0 0.0 0.0 0.0 5 O dxz 0.0 0.0 0.0 0.7 2.0 0.8 5 O dyz 0.0 0.1 0.0 0.5 2.6 0.6 5 O dx2y2 0.0 0.0 0.0 2.7 0.0 1.9 5 O dxy 0.5 0.1 0.0 0.0 0.3 0.0 6 H s 0.5 0.8 0.0 0.0 0.2 0.0 6 H pz 7.0 5.5 0.0 0.0 2.5 0.0 6 H px 4.9 1.9 0.2 2.8 6.2 11.9 6 H py 5.9 2.2 0.2 1.8 8.3 9.9 6 H dz2 1.2 1.0 0.0 0.0 0.9 0.0 6 H dxz 0.7 0.4 0.0 0.6 1.1 1.9 6 H dyz 0.8 0.5 0.0 0.4 1.4 1.6 6 H dx2y2 0.0 0.0 0.0 1.8 0.0 0.2 42 43 44 45 46 47 0.34533 0.35757 0.37072 0.37398 0.39719 0.40882 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 9.4 5.7 1.3 0.0 4.0 0.7 0 P pz 0.5 3.5 6.7 0.0 1.3 1.4 0 P px 0.6 1.5 1.7 7.3 1.5 1.9 0 P py 0.7 1.7 2.0 6.2 1.8 2.2 0 P dz2 1.0 2.0 9.2 0.0 0.0 8.9 0 P dxz 7.0 0.7 0.0 1.4 2.2 0.6 0 P dyz 8.2 0.8 0.1 1.2 2.5 0.6 0 P dx2y2 0.0 0.0 0.0 14.8 0.0 0.0 0 P dxy 7.0 0.4 1.5 0.1 1.4 5.6 0 P f0 0.0 0.6 0.2 0.0 0.1 1.2 0 P f+1 0.0 0.6 0.8 0.0 0.2 1.1 0 P f-1 0.0 0.7 0.9 0.0 0.2 1.3 0 P f-2 13.8 0.2 0.0 0.0 2.3 0.2 0 P f+3 0.6 0.1 0.1 0.0 0.1 0.4 0 P f-3 0.4 0.1 0.0 0.0 0.1 0.3 1 H s 0.7 1.3 0.4 4.4 4.6 2.0 1 H pz 2.5 4.3 10.3 0.3 0.6 0.2 1 H px 0.7 7.5 0.2 3.7 8.0 1.4 1 H py 3.9 0.1 0.2 8.6 0.2 6.4 1 H dz2 0.0 0.2 0.0 0.2 1.0 0.1 1 H dxz 0.4 1.3 5.0 0.2 0.2 0.0 1 H dyz 2.3 0.1 0.0 0.0 0.0 0.1 1 H dx2y2 0.1 2.5 0.1 0.4 1.9 0.1 1 H dxy 0.7 0.0 0.0 4.2 0.2 2.9 2 H s 0.6 1.3 0.4 4.4 4.6 2.1 2 H pz 2.4 4.3 10.3 0.3 0.6 0.2 2 H px 3.8 0.1 0.1 8.2 0.4 6.5 2 H py 0.7 7.4 0.2 4.1 7.8 1.3 2 H dz2 0.0 0.2 0.0 0.2 1.0 0.1 2 H dxz 2.4 0.2 0.0 0.0 0.0 0.1 2 H dyz 0.2 1.3 5.0 0.1 0.2 0.0 2 H dx2y2 0.0 2.4 0.1 0.8 1.7 0.0 2 H dxy 0.7 0.1 0.0 3.8 0.4 3.0 3 H s 1.3 0.4 5.7 0.0 4.9 2.7 3 H pz 1.5 1.3 7.3 0.0 8.2 2.1 3 H px 4.8 1.2 7.5 7.7 1.9 0.5 3 H py 5.6 1.3 8.8 6.6 2.3 0.6 3 H dz2 0.1 0.7 2.5 0.0 2.2 0.4 3 H dxz 0.6 0.1 2.4 3.5 1.8 0.2 3 H dyz 0.7 0.1 2.8 3.0 2.1 0.2 3 H dxy 2.9 0.0 0.0 0.0 0.2 1.4 4 H s 3.3 5.1 0.1 0.0 3.9 1.7 4 H pz 0.1 1.0 0.0 0.0 1.8 2.6 4 H px 1.5 5.3 0.1 1.4 1.8 0.4 4 H py 1.7 6.2 0.1 1.2 2.1 0.5 4 H dz2 0.0 0.0 0.8 0.0 0.5 1.9 4 H dxz 0.0 0.1 0.0 0.0 0.2 0.0 4 H dyz 0.0 0.1 0.0 0.0 0.2 0.0 5 O s 0.1 9.9 0.0 0.0 1.7 3.3 5 O pz 0.1 0.4 0.5 0.0 1.3 3.9 5 O px 0.3 1.6 0.0 0.3 1.9 1.2 5 O py 0.3 1.9 0.0 0.2 2.2 1.4 5 O dz2 0.1 0.3 0.0 0.0 0.1 0.6 5 O dxz 0.0 0.3 0.1 0.2 0.3 0.4 5 O dyz 0.0 0.4 0.1 0.2 0.4 0.5 5 O dxy 0.1 2.4 0.1 0.0 0.3 0.3 6 H s 0.3 2.1 0.1 0.0 1.5 1.1 6 H pz 0.1 1.7 0.3 0.0 0.3 2.6 6 H px 1.2 0.1 1.3 0.3 1.1 5.7 6 H py 1.4 0.1 1.5 0.3 1.3 6.7 6 H dz2 0.1 0.6 0.1 0.0 0.1 0.1 6 H dxz 0.1 0.3 0.3 0.1 0.8 1.7 6 H dyz 0.1 0.3 0.4 0.1 0.9 2.0 6 H dxy 0.0 1.3 0.0 0.0 0.7 0.1 48 49 50 51 52 53 0.46239 0.46540 0.48212 0.54638 0.56022 0.57132 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.1 0.0 0.7 0.0 0.1 0.8 0 P pz 0.3 0.0 0.3 0.0 0.5 2.6 0 P px 0.4 1.5 0.6 0.5 0.2 0.2 0 P py 0.5 1.2 0.7 0.5 0.2 0.2 0 P dz2 0.0 0.0 2.8 0.0 2.1 0.3 0 P dxz 0.2 5.3 1.3 34.2 15.2 2.4 0 P dyz 0.2 4.6 1.6 29.5 17.5 2.8 0 P dx2y2 0.0 8.8 0.1 0.5 0.1 0.1 0 P dxy 0.3 0.1 19.8 0.0 18.9 11.4 0 P f0 0.0 0.0 0.0 0.0 0.3 1.9 0 P f+1 0.0 0.0 0.5 0.0 0.6 0.1 0 P f-1 0.0 0.0 0.6 0.0 0.8 0.1 0 P f-2 0.1 0.0 0.2 0.0 0.1 2.1 0 P f+3 0.0 0.0 0.0 0.0 0.1 2.6 0 P f-3 0.0 0.0 0.0 0.0 0.1 1.6 1 H s 0.3 3.7 0.2 0.1 0.7 0.4 1 H pz 0.1 3.2 0.0 6.1 3.2 1.4 1 H px 0.1 0.9 0.1 0.4 0.1 0.1 1 H py 0.3 1.2 2.2 0.0 2.8 3.7 1 H dz2 0.0 0.0 0.0 0.0 0.4 0.0 1 H dxz 0.1 1.3 0.0 2.0 1.2 0.6 1 H dyz 0.0 1.1 0.4 0.9 0.7 0.1 1 H dxy 0.3 1.0 0.2 0.0 0.9 0.7 2 H s 0.3 3.6 0.2 0.1 0.8 0.4 2 H pz 0.1 3.2 0.1 6.1 3.1 1.4 2 H px 0.3 1.1 2.1 0.0 2.9 3.8 2 H py 0.1 1.0 0.2 0.3 0.0 0.0 2 H dz2 0.0 0.0 0.0 0.0 0.4 0.0 2 H dxz 0.0 0.9 0.4 0.7 0.9 0.1 2 H dyz 0.1 1.5 0.0 2.2 1.0 0.5 2 H dx2y2 0.0 0.0 0.0 0.1 0.0 0.2 2 H dxy 0.3 1.1 0.2 0.0 0.9 0.6 3 H s 0.1 0.0 1.3 0.0 0.6 5.1 3 H pz 0.0 0.0 0.1 0.0 0.0 1.5 3 H px 0.1 0.5 1.4 5.4 4.6 0.3 3 H py 0.1 0.4 1.7 4.7 5.3 0.4 3 H dz2 0.0 0.0 0.1 0.0 0.4 1.1 3 H dxz 0.1 0.0 0.7 2.1 1.2 0.0 3 H dyz 0.1 0.0 0.9 1.8 1.4 0.0 3 H dx2y2 0.0 0.4 0.0 0.1 0.0 0.0 3 H dxy 0.0 0.0 1.6 0.0 0.1 0.7 4 H s 2.6 0.0 0.5 0.0 0.2 10.8 4 H pz 5.7 0.0 27.6 0.0 1.8 0.8 4 H px 1.0 19.0 0.9 0.1 0.1 3.8 4 H py 1.2 16.1 1.0 0.1 0.1 4.5 4 H dz2 0.7 0.0 2.3 0.0 0.0 0.1 4 H dxz 0.1 0.1 0.6 0.1 0.0 1.5 4 H dyz 0.1 0.1 0.7 0.1 0.0 1.8 4 H dx2y2 0.0 0.5 0.0 0.4 0.0 0.0 4 H dxy 0.0 0.0 0.1 0.0 0.1 4.5 5 O s 3.9 0.0 0.4 0.0 0.2 4.3 5 O pz 9.7 0.0 1.5 0.0 1.3 2.5 5 O px 0.3 3.7 0.5 0.1 0.1 1.0 5 O py 0.3 3.2 0.6 0.1 0.2 1.1 5 O dz2 4.7 0.0 10.1 0.0 1.0 0.7 5 O dxz 0.1 0.7 1.0 0.0 0.0 1.0 5 O dyz 0.1 0.6 1.2 0.0 0.0 1.2 5 O dx2y2 0.0 3.4 0.0 0.2 0.0 0.0 5 O dxy 0.1 0.0 0.0 0.0 1.0 1.4 5 O f0 0.0 0.0 0.2 0.0 0.0 0.0 6 H s 22.3 0.0 1.0 0.0 0.1 3.5 6 H pz 34.7 0.0 1.3 0.0 0.4 1.7 6 H px 1.1 0.7 0.6 0.1 0.5 0.2 6 H py 1.3 0.6 0.7 0.1 0.6 0.2 6 H dz2 3.8 0.0 2.3 0.0 0.0 0.3 6 H dxz 0.0 0.3 0.2 0.0 0.3 0.1 6 H dyz 0.1 0.3 0.2 0.0 0.4 0.1 6 H dx2y2 0.0 3.0 0.0 0.2 0.0 0.0 6 H dxy 0.6 0.0 1.0 0.0 1.1 0.1 54 55 56 57 58 59 0.59192 0.59974 0.60974 0.64345 0.66232 0.70708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.2 0.0 0.4 6.7 3.4 0.3 0 P pz 5.3 0.0 6.8 9.0 0.9 2.0 0 P px 5.1 11.5 0.9 3.9 0.7 0.1 0 P py 6.1 9.7 1.0 4.6 0.9 0.0 0 P dz2 3.4 0.0 8.4 0.9 0.6 6.7 0 P dxz 0.3 0.7 0.2 2.8 2.4 0.5 0 P dyz 0.4 0.6 0.2 3.3 2.8 0.7 0 P dx2y2 0.1 14.9 0.0 0.0 0.0 0.0 0 P dxy 9.2 0.1 1.1 5.4 1.3 0.4 0 P f0 0.7 0.0 1.1 4.9 1.8 27.9 0 P f+1 0.1 0.2 0.2 1.2 5.4 1.6 0 P f-1 0.1 0.2 0.2 1.5 6.3 1.3 0 P f+2 0.0 0.1 0.0 0.0 0.0 0.0 0 P f-2 0.0 0.0 0.2 5.2 1.8 2.2 0 P f+3 0.1 0.0 0.5 3.6 5.0 4.0 0 P f-3 0.1 0.0 0.3 2.2 3.1 1.5 1 H s 4.3 9.0 0.5 0.4 10.1 0.3 1 H pz 0.2 0.5 0.6 0.1 0.2 2.0 1 H px 2.9 13.1 1.5 0.5 2.4 0.3 1 H py 4.1 0.1 0.2 0.1 0.1 0.2 1 H dz2 0.0 1.9 0.1 0.2 0.3 0.1 1 H dxz 0.3 0.1 0.3 0.7 0.0 0.1 1 H dyz 0.0 0.6 0.1 0.2 0.0 0.4 1 H dx2y2 1.7 1.7 0.5 0.1 0.6 0.3 1 H dxy 2.1 0.5 0.1 0.2 0.0 0.1 2 H s 4.4 8.9 0.6 0.4 10.1 0.3 2 H pz 0.2 0.5 0.6 0.1 0.2 2.0 2 H px 3.6 0.4 0.2 0.1 0.1 0.4 2 H py 3.6 12.7 1.4 0.5 2.4 0.2 2 H dz2 0.0 1.9 0.1 0.2 0.3 0.1 2 H dxz 0.0 0.5 0.1 0.2 0.0 0.4 2 H dyz 0.3 0.1 0.3 0.6 0.0 0.1 2 H dx2y2 2.3 1.4 0.5 0.1 0.5 0.1 2 H dxy 1.5 0.8 0.0 0.2 0.0 0.2 3 H s 1.6 0.0 11.1 0.3 7.5 3.9 3 H pz 7.7 0.0 7.5 3.2 1.2 3.5 3 H px 0.3 1.2 0.2 0.2 0.5 0.3 3 H py 0.3 1.0 0.3 0.2 0.6 0.2 3 H dz2 0.6 0.0 2.2 0.9 0.6 1.9 3 H dxz 0.6 0.9 0.0 0.6 0.0 0.0 3 H dyz 0.7 0.8 0.0 0.7 0.0 0.0 3 H dx2y2 0.0 1.8 0.0 0.0 0.0 0.0 3 H dxy 1.7 0.0 0.1 0.1 0.4 0.4 4 H s 5.9 0.0 14.6 2.5 2.8 1.5 4 H pz 0.4 0.0 0.3 1.1 0.3 0.7 4 H px 0.1 0.2 0.2 9.0 2.9 0.9 4 H py 0.1 0.1 0.3 10.6 3.4 0.8 4 H dz2 0.4 0.0 0.0 0.6 0.2 1.8 4 H dxz 0.2 0.2 0.7 0.3 0.0 1.1 4 H dyz 0.2 0.2 0.8 0.4 0.1 1.8 4 H dxy 0.4 0.0 2.6 0.1 2.1 5.8 5 O s 0.1 0.0 0.6 1.0 1.7 0.5 5 O pz 0.2 0.0 0.5 1.2 1.1 0.3 5 O px 0.3 0.3 0.3 0.2 0.3 0.3 5 O py 0.4 0.2 0.4 0.2 0.3 0.4 5 O dz2 0.5 0.0 1.3 4.3 6.8 1.9 5 O dxz 2.4 0.0 4.9 0.2 0.3 0.9 5 O dyz 2.8 0.0 5.8 0.2 0.4 1.5 5 O dxy 6.9 0.0 10.8 0.3 0.3 7.1 5 O f-2 0.1 0.0 0.2 0.0 0.0 0.0 5 O f+3 0.0 0.0 0.1 0.0 0.0 0.0 6 H s 0.7 0.0 1.7 0.5 1.6 2.5 6 H pz 0.1 0.0 0.7 0.1 0.3 0.5 6 H px 0.4 0.1 1.1 0.0 0.2 0.3 6 H py 0.5 0.1 1.2 0.0 0.2 0.5 6 H dz2 0.1 0.0 0.1 0.1 0.1 0.1 6 H dxz 0.0 0.0 0.2 0.0 0.0 0.0 6 H dyz 0.0 0.0 0.2 0.0 0.0 0.0 6 H dxy 0.8 0.0 0.2 0.5 0.0 2.1 60 61 62 63 64 65 0.70749 0.73366 0.73610 0.75141 0.75468 0.75842 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 0.7 0.0 0.0 1.1 0.0 0 P pz 0.0 0.4 0.0 0.0 23.7 0.0 0 P px 0.6 1.6 0.1 0.1 0.3 1.6 0 P py 0.6 1.9 0.1 0.1 0.3 1.4 0 P dz2 0.0 3.6 0.0 0.0 5.4 0.0 0 P dxz 0.8 0.0 0.0 0.5 0.4 0.8 0 P dyz 0.6 0.0 0.0 0.4 0.5 0.7 0 P dx2y2 6.3 0.0 0.7 0.2 0.0 4.6 0 P dxy 0.0 1.1 0.0 0.0 1.5 0.0 0 P f0 0.1 14.2 0.0 0.0 0.4 0.0 0 P f+1 5.6 0.1 14.5 3.8 2.4 5.8 0 P f-1 5.2 0.0 12.4 3.4 2.7 5.0 0 P f+2 0.3 0.0 24.5 0.2 0.0 20.0 0 P f-2 0.0 2.1 0.1 0.0 2.1 0.1 0 P f+3 12.1 4.3 3.0 2.4 1.0 0.5 0 P f-3 21.1 2.9 4.4 3.9 0.6 0.7 1 H s 1.9 1.4 0.1 0.1 2.6 0.0 1 H pz 0.1 0.6 3.6 0.0 0.1 4.4 1 H px 1.8 0.5 0.2 0.2 0.3 0.8 1 H py 2.5 0.8 2.3 1.4 0.4 0.0 1 H dz2 0.6 0.2 2.9 0.1 1.7 0.9 1 H dxz 0.0 0.1 0.0 0.0 0.2 0.5 1 H dyz 0.1 1.1 0.0 0.0 0.5 0.0 1 H dx2y2 0.6 1.2 0.3 0.3 0.2 0.3 2 H s 1.8 1.4 0.1 0.1 2.6 0.0 2 H pz 0.1 0.5 3.7 0.0 0.1 4.4 2 H px 2.0 0.8 2.6 1.3 0.4 0.0 2 H py 2.2 0.4 0.2 0.3 0.4 0.8 2 H dz2 0.5 0.3 2.8 0.1 1.7 0.9 2 H dxz 0.0 1.0 0.0 0.0 0.5 0.0 2 H dyz 0.0 0.2 0.0 0.0 0.3 0.5 2 H dx2y2 0.6 1.2 0.2 0.3 0.2 0.3 3 H s 0.0 0.2 0.0 0.0 8.4 0.0 3 H pz 0.0 1.7 0.0 0.0 0.6 0.0 3 H px 1.2 0.3 4.5 1.3 0.2 0.8 3 H py 1.1 0.2 3.9 1.1 0.2 0.7 3 H dz2 0.0 0.3 0.0 0.0 1.7 0.0 3 H dxz 0.1 0.1 0.1 0.1 0.0 0.3 3 H dyz 0.1 0.1 0.0 0.1 0.0 0.2 3 H dx2y2 1.0 0.0 1.4 0.6 0.0 3.9 3 H dxy 0.0 0.4 0.0 0.0 2.9 0.0 4 H s 0.0 1.6 0.0 0.0 1.1 0.0 4 H pz 0.0 0.3 0.0 0.0 0.3 0.0 4 H px 2.0 0.1 0.6 7.8 1.2 2.6 4 H py 1.9 0.1 0.5 6.8 1.3 2.2 4 H dz2 0.0 0.5 0.0 0.0 0.4 0.0 4 H dxz 6.3 0.4 0.6 1.2 0.4 2.1 4 H dyz 4.9 0.5 0.4 0.9 0.5 1.8 4 H dx2y2 0.3 0.0 1.4 9.2 0.0 2.3 4 H dxy 0.0 1.6 0.0 0.1 0.9 0.0 5 O s 0.0 1.6 0.0 0.0 0.3 0.0 5 O pz 0.0 0.7 0.0 0.0 0.2 0.0 5 O px 0.4 0.5 0.2 1.7 0.1 0.4 5 O py 0.3 0.6 0.2 1.4 0.1 0.3 5 O dz2 0.0 11.0 0.0 0.0 2.1 0.0 5 O dxz 3.7 2.1 1.7 3.5 4.2 8.9 5 O dyz 2.9 2.7 1.3 3.0 4.6 7.7 5 O dx2y2 0.0 0.1 2.6 31.6 0.0 0.0 5 O dxy 0.0 11.4 0.0 0.2 5.3 0.0 5 O f0 0.0 0.1 0.0 0.0 0.2 0.0 6 H s 0.0 6.9 0.0 0.0 0.8 0.0 6 H pz 0.0 0.9 0.0 0.0 1.0 0.0 6 H px 2.2 0.7 0.8 2.2 1.5 4.1 6 H py 1.8 0.9 0.6 1.9 1.7 3.5 6 H dz2 0.0 0.0 0.0 0.0 1.2 0.0 6 H dxz 0.2 0.1 0.0 0.1 0.7 0.3 6 H dyz 0.2 0.1 0.0 0.1 0.8 0.3 6 H dx2y2 1.2 0.0 0.4 5.4 0.0 2.3 6 H dxy 0.0 6.3 0.0 0.0 0.4 0.0 66 67 68 69 70 71 0.76286 0.76908 0.78524 0.80076 0.83465 0.84155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.9 0.0 0.0 0.6 0.1 6.7 0 P pz 1.1 0.0 0.0 6.1 2.0 1.2 0 P px 4.8 11.2 8.5 0.3 6.5 0.2 0 P py 5.5 9.6 7.3 0.3 7.6 0.2 0 P dz2 2.0 0.0 0.0 1.5 3.2 0.2 0 P dxz 1.2 0.3 0.0 0.3 0.3 2.3 0 P dyz 1.4 0.3 0.0 0.4 0.4 2.7 0 P dx2y2 0.0 5.3 4.9 0.0 0.0 0.0 0 P dxy 0.0 0.0 0.0 2.7 1.5 2.2 0 P f0 0.2 0.0 0.0 0.9 1.3 2.3 0 P f+1 2.0 1.8 0.1 7.9 0.6 2.1 0 P f-1 2.2 1.5 0.1 9.3 0.7 2.5 0 P f+2 0.0 10.6 1.4 0.0 0.0 0.1 0 P f-2 4.8 0.1 0.0 1.0 0.2 17.6 0 P f+3 2.7 1.9 1.8 4.5 0.1 4.3 0 P f-3 1.6 3.1 2.9 2.8 0.1 2.7 1 H s 1.3 6.3 8.6 0.2 2.2 7.5 1 H pz 0.2 1.7 0.6 0.2 0.2 0.7 1 H px 0.1 0.6 0.6 0.5 0.2 1.1 1 H py 0.6 1.0 1.4 1.9 0.7 0.8 1 H dz2 1.1 0.1 0.6 1.8 0.0 0.6 1 H dxz 0.0 0.5 0.1 0.2 0.1 0.0 1 H dyz 3.0 0.8 0.1 0.1 0.0 1.2 1 H dx2y2 0.0 2.8 0.6 1.4 2.5 0.1 1 H dxy 0.4 0.3 0.1 0.1 1.6 0.0 2 H s 1.3 6.4 8.7 0.2 2.2 7.5 2 H pz 0.1 1.7 0.6 0.2 0.2 0.7 2 H px 0.6 1.0 1.5 2.0 0.8 0.7 2 H py 0.1 0.6 0.5 0.4 0.2 1.1 2 H dz2 1.1 0.1 0.6 1.8 0.0 0.6 2 H dxz 3.0 0.7 0.1 0.1 0.0 1.2 2 H dyz 0.0 0.6 0.1 0.2 0.1 0.0 2 H dx2y2 0.0 3.0 0.5 1.3 1.9 0.1 2 H dxy 0.4 0.1 0.2 0.3 2.3 0.0 3 H s 6.6 0.0 0.0 1.7 2.3 7.6 3 H pz 0.5 0.0 0.0 0.0 1.5 0.3 3 H px 0.8 0.3 0.0 3.1 0.3 1.2 3 H py 0.9 0.2 0.0 3.7 0.4 1.4 3 H dz2 0.1 0.0 0.0 0.0 4.3 1.6 3 H dxz 0.1 0.3 0.1 0.4 0.4 0.1 3 H dyz 0.1 0.3 0.1 0.5 0.4 0.1 3 H dx2y2 0.0 2.4 0.0 0.0 0.0 0.0 3 H dxy 0.1 0.0 0.0 0.1 3.0 1.1 4 H s 0.9 0.0 0.0 1.6 0.5 1.2 4 H pz 8.7 0.0 0.0 0.7 7.1 0.5 4 H px 1.8 1.0 0.5 1.3 0.1 0.2 4 H py 2.2 0.8 0.4 1.5 0.1 0.2 4 H dz2 0.2 0.0 0.0 5.3 1.4 1.3 4 H dxz 0.2 0.0 0.0 0.0 2.8 1.2 4 H dyz 0.2 0.0 0.0 0.0 3.4 1.4 4 H dx2y2 0.0 0.8 2.0 0.0 0.0 0.0 4 H dxy 0.8 0.0 0.0 3.4 0.1 0.1 5 O s 1.1 0.0 0.0 0.8 0.9 0.7 5 O pz 0.7 0.0 0.0 0.3 1.0 0.2 5 O px 0.2 0.9 2.8 0.6 0.3 0.1 5 O py 0.2 0.8 2.4 0.7 0.4 0.1 5 O dz2 4.7 0.0 0.0 0.6 2.0 1.0 5 O dxz 4.4 1.9 8.5 0.6 0.9 1.2 5 O dyz 5.1 1.6 7.2 0.7 1.1 1.4 5 O dx2y2 0.0 6.0 8.1 0.0 0.0 0.0 5 O dxy 2.2 0.0 0.0 2.3 0.1 0.1 5 O f0 0.2 0.0 0.0 0.5 1.8 0.1 5 O f-2 0.0 0.0 0.0 0.1 0.2 0.0 5 O f+3 0.0 0.0 0.0 0.1 0.0 0.0 6 H s 4.0 0.0 0.0 3.0 12.8 0.3 6 H pz 0.3 0.0 0.0 2.0 4.1 0.4 6 H px 2.7 1.5 4.1 1.8 0.3 0.8 6 H py 3.1 1.2 3.4 2.2 0.4 0.9 6 H dz2 0.7 0.0 0.0 2.9 3.8 0.5 6 H dxz 1.0 1.2 0.6 0.3 0.7 0.4 6 H dyz 1.2 1.0 0.5 0.4 0.8 0.4 6 H dx2y2 0.0 3.9 6.4 0.0 0.0 0.0 6 H dxy 0.0 0.0 0.0 5.1 0.2 0.6 72 73 74 75 76 77 0.87517 0.88692 0.89366 0.92228 0.94860 0.94942 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 2.5 3.3 2.3 0.0 3.7 0 P pz 0.0 0.8 3.1 1.5 0.0 0.2 0 P px 0.2 0.3 3.8 0.2 0.3 0.1 0 P py 0.1 0.4 4.4 0.3 0.3 0.1 0 P dz2 0.0 0.5 0.1 0.3 0.0 0.5 0 P dxz 0.3 0.3 1.5 0.6 0.6 0.1 0 P dyz 0.2 0.3 1.7 0.7 0.5 0.1 0 P dx2y2 1.2 0.0 0.0 0.0 0.3 0.0 0 P dxy 0.0 0.5 1.3 0.5 0.0 0.1 0 P f0 0.0 5.8 1.3 0.0 0.0 0.9 0 P f+1 2.0 1.6 0.2 0.0 1.5 0.1 0 P f-1 1.6 2.0 0.2 0.0 1.3 0.0 0 P f+2 1.5 0.0 0.0 0.0 0.2 0.0 0 P f-2 0.0 0.3 4.3 0.6 0.0 0.6 0 P f+3 0.2 0.2 3.4 0.2 0.9 0.0 0 P f-3 0.3 0.1 2.1 0.1 1.3 0.1 1 H s 1.8 0.1 2.8 0.3 1.7 1.3 1 H pz 0.2 0.1 0.3 0.1 0.2 2.5 1 H px 3.7 0.7 0.4 1.0 1.5 0.3 1 H py 0.5 0.7 0.3 0.1 6.2 0.1 1 H dz2 6.1 4.8 1.6 0.2 3.4 1.2 1 H dxz 0.0 0.0 0.6 0.8 0.3 1.1 1 H dyz 0.8 1.1 6.0 1.2 0.6 0.0 1 H dx2y2 0.4 6.9 0.1 2.3 0.4 0.4 1 H dxy 0.6 1.3 0.7 0.2 3.1 0.0 2 H s 1.7 0.1 2.8 0.3 2.0 1.0 2 H pz 0.1 0.1 0.3 0.1 0.3 2.5 2 H px 0.3 0.6 0.3 0.1 6.5 0.1 2 H py 4.0 0.7 0.5 1.0 1.0 0.3 2 H dz2 5.8 5.2 1.7 0.2 2.8 1.7 2 H dxz 0.8 1.1 5.7 1.1 0.5 0.0 2 H dyz 0.0 0.0 0.9 0.9 0.2 1.4 2 H dx2y2 0.7 7.5 0.1 2.1 0.1 0.5 2 H dxy 0.4 0.5 0.7 0.5 3.2 0.1 3 H s 0.0 7.9 1.0 1.7 0.0 0.6 3 H pz 0.0 5.6 0.4 0.3 0.0 1.3 3 H px 0.2 0.2 1.4 0.1 0.7 2.4 3 H py 0.2 0.3 1.6 0.2 1.0 2.5 3 H dz2 0.0 3.2 2.0 1.3 0.0 2.6 3 H dxz 0.1 0.5 0.3 0.1 0.1 3.1 3 H dyz 0.1 0.5 0.4 0.1 0.2 3.5 3 H dx2y2 12.0 0.0 0.0 0.0 10.2 0.1 3 H dxy 0.1 2.3 4.0 0.0 0.1 0.1 4 H s 0.0 0.7 2.8 4.6 0.0 1.1 4 H pz 0.0 6.5 0.2 1.1 0.0 1.8 4 H px 0.4 0.6 0.5 2.1 2.9 0.3 4 H py 0.3 0.7 0.6 2.5 2.6 0.2 4 H dz2 0.0 7.5 1.7 0.7 0.0 0.9 4 H dxz 9.0 0.0 0.0 0.7 2.2 1.3 4 H dyz 7.6 0.0 0.1 0.8 1.4 2.0 4 H dx2y2 7.1 0.0 0.0 0.0 0.3 0.0 4 H dxy 0.1 3.5 3.0 0.5 0.0 3.8 5 O s 0.0 0.6 0.7 2.6 0.0 0.7 5 O pz 0.0 3.2 0.1 2.6 0.0 0.6 5 O px 0.0 1.1 0.1 13.5 9.4 3.3 5 O py 0.0 1.2 0.1 16.0 6.6 5.6 5 O dz2 0.0 0.2 0.4 1.9 0.0 3.0 5 O dxz 0.4 0.0 1.3 0.3 1.3 0.9 5 O dyz 0.3 0.0 1.5 0.4 0.9 1.4 5 O dx2y2 12.8 0.0 0.0 0.0 0.7 0.0 5 O dxy 0.1 1.4 2.8 0.2 0.0 0.4 5 O f0 0.0 0.0 0.3 0.1 0.0 0.8 5 O f+1 0.3 0.0 0.0 0.1 0.2 0.8 5 O f-1 0.2 0.0 0.0 0.1 0.1 1.1 5 O f+2 0.6 0.0 0.0 0.0 0.4 0.0 5 O f-2 0.0 0.1 0.3 1.7 0.0 0.3 5 O f+3 0.2 0.1 0.1 0.1 0.0 0.1 5 O f-3 0.3 0.1 0.1 0.1 0.0 0.0 6 H s 0.0 0.9 2.4 1.9 0.0 1.4 6 H pz 0.0 0.5 0.7 0.8 0.0 1.3 6 H px 1.2 0.1 1.4 0.4 1.7 3.2 6 H py 1.0 0.2 1.6 0.5 1.0 4.4 6 H dz2 0.0 1.6 0.0 0.9 0.0 2.3 6 H dxz 4.3 0.0 0.1 0.5 4.3 6.5 6 H dyz 3.8 0.0 0.1 0.6 2.5 9.3 6 H dx2y2 1.7 0.0 0.1 0.1 7.7 0.0 6 H dxy 0.0 1.6 9.3 18.0 0.0 3.8 78 79 80 81 82 83 0.95806 0.96691 0.97029 0.98062 1.00909 1.02095 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 8.7 0.0 1.2 1.5 0.0 0 P pz 0.0 0.1 0.0 0.2 4.0 0.0 0 P px 0.2 0.0 0.0 0.4 1.0 1.6 0 P py 0.2 0.0 0.0 0.4 1.2 1.4 0 P dz2 0.0 0.0 0.0 0.4 0.4 0.0 0 P dxz 0.1 0.1 0.1 0.2 1.3 0.1 0 P dyz 0.1 0.1 0.1 0.3 1.5 0.1 0 P dx2y2 0.0 0.0 0.0 0.0 0.0 5.2 0 P dxy 0.0 0.1 0.0 0.4 1.0 0.0 0 P f0 0.0 2.7 0.0 0.5 0.6 0.0 0 P f+1 0.0 1.4 1.1 0.2 0.0 0.0 0 P f-1 0.0 1.7 1.0 0.3 0.0 0.0 0 P f+2 0.2 0.0 1.3 0.0 0.0 0.7 0 P f-2 0.0 2.2 0.0 0.6 1.4 0.0 0 P f+3 0.2 2.4 0.6 0.3 0.9 0.5 0 P f-3 0.3 1.5 0.9 0.2 0.5 0.7 1 H s 0.2 0.5 0.0 0.3 0.3 2.9 1 H pz 2.9 0.2 4.0 3.7 2.2 0.2 1 H px 0.1 3.0 0.0 0.6 0.1 0.7 1 H py 0.3 0.0 4.4 0.2 0.1 4.7 1 H dz2 0.2 2.1 2.1 0.5 1.9 0.4 1 H dxz 4.5 0.0 6.3 3.1 2.5 1.9 1 H dyz 1.9 1.2 0.7 2.7 0.8 1.7 1 H dx2y2 0.3 6.6 1.2 0.7 1.4 2.4 1 H dxy 0.1 0.1 8.9 0.1 0.1 7.4 2 H s 0.2 0.5 0.0 0.3 0.2 2.8 2 H pz 2.8 0.2 4.0 3.6 2.2 0.2 2 H px 0.3 0.0 4.4 0.1 0.1 4.9 2 H py 0.1 3.0 0.0 0.6 0.1 0.5 2 H dz2 0.2 2.1 2.0 0.5 2.0 0.4 2 H dxz 1.4 1.2 1.1 3.1 1.0 2.0 2 H dyz 4.9 0.0 6.0 2.6 2.3 1.6 2 H dx2y2 0.3 6.2 0.4 0.8 1.4 1.3 2 H dxy 0.2 0.5 9.7 0.0 0.1 8.6 3 H s 0.0 0.8 0.0 0.7 1.9 0.0 3 H pz 0.0 3.3 0.0 0.5 1.6 0.0 3 H px 1.0 0.1 5.2 2.6 0.8 3.9 3 H py 0.8 0.1 4.4 3.0 1.0 3.3 3 H dz2 0.0 8.6 0.0 1.5 2.6 0.0 3 H dxz 0.9 0.4 10.1 1.9 2.3 3.9 3 H dyz 0.7 0.4 8.6 2.2 2.7 3.3 3 H dx2y2 0.7 0.0 0.7 0.0 0.0 5.1 3 H dxy 0.0 1.5 0.0 0.2 0.9 0.0 4 H s 0.0 0.2 0.0 2.2 0.1 0.0 4 H pz 0.0 0.1 0.0 5.3 4.7 0.0 4 H px 0.4 0.1 0.5 0.9 0.7 1.7 4 H py 0.4 0.2 0.4 1.0 0.8 1.4 4 H dz2 0.0 0.3 0.0 0.1 1.4 0.0 4 H dxz 0.1 0.1 0.0 1.4 0.5 0.1 4 H dyz 0.1 0.1 0.0 1.6 0.5 0.1 4 H dx2y2 2.7 0.0 0.1 0.0 0.0 0.3 4 H dxy 0.0 1.0 0.0 2.4 2.9 0.0 5 O s 0.0 0.7 0.0 0.7 0.3 0.0 5 O pz 0.0 0.2 0.0 7.4 2.2 0.0 5 O px 2.6 0.2 1.7 3.0 0.7 4.3 5 O py 2.1 0.3 1.4 3.5 0.9 3.6 5 O dz2 0.0 3.5 0.0 1.9 3.1 0.0 5 O dxz 4.2 0.3 1.2 0.6 0.5 0.0 5 O dyz 3.5 0.3 1.0 0.7 0.6 0.0 5 O dx2y2 3.2 0.0 0.1 0.1 0.0 4.0 5 O dxy 0.0 5.2 0.0 11.2 1.5 0.0 5 O f0 0.0 0.6 0.0 0.2 1.0 0.0 5 O f+1 0.3 0.3 0.0 0.0 0.0 0.0 5 O f-1 0.2 0.4 0.0 0.0 0.0 0.0 5 O f+2 2.6 0.0 0.1 0.0 0.0 0.4 5 O f-2 0.0 0.7 0.0 0.5 0.3 0.0 5 O f+3 0.0 0.3 0.0 1.2 0.0 0.0 5 O f-3 0.0 0.2 0.0 0.7 0.0 0.0 6 H s 0.0 0.5 0.0 2.1 0.8 0.0 6 H pz 0.0 1.2 0.0 1.2 4.0 0.0 6 H px 1.5 0.9 0.3 0.2 0.2 0.0 6 H py 1.3 1.1 0.2 0.3 0.3 0.0 6 H dz2 0.0 4.4 0.0 0.8 20.0 0.0 6 H dxz 7.1 2.0 1.6 0.2 1.0 0.5 6 H dyz 5.8 2.3 1.4 0.3 1.2 0.4 6 H dx2y2 35.3 0.1 0.8 0.0 0.0 8.0 6 H dxy 0.3 8.7 0.0 6.1 1.3 0.1 84 85 86 87 88 89 1.03700 1.04388 1.04725 1.05778 1.05983 1.10990 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 0.1 0.3 0.0 1.3 0.5 0 P pz 0.0 0.7 0.3 0.0 0.4 0.3 0 P px 0.5 0.8 0.0 0.2 1.6 0.2 0 P py 0.4 0.9 0.1 0.2 1.9 0.2 0 P dz2 0.0 3.2 0.7 0.0 0.6 3.3 0 P dxz 2.0 0.3 0.1 1.4 0.4 0.5 0 P dyz 1.6 0.4 0.2 1.2 0.4 0.5 0 P dx2y2 1.1 0.0 0.0 0.5 0.0 0.0 0 P dxy 0.0 0.3 0.7 0.0 2.1 3.3 0 P f0 0.0 1.0 0.5 0.0 0.2 0.2 0 P f+1 0.0 0.1 0.2 0.6 0.1 0.0 0 P f-1 0.0 0.1 0.2 0.5 0.1 0.0 0 P f+2 0.1 0.0 0.0 0.3 0.0 0.0 0 P f-2 0.0 0.1 0.2 0.0 2.1 0.0 0 P f+3 0.1 0.0 1.0 0.3 0.1 0.0 0 P f-3 0.1 0.0 0.6 0.4 0.1 0.0 1 H s 0.6 0.5 0.0 1.1 0.5 0.2 1 H pz 2.8 3.5 0.1 0.4 0.5 0.0 1 H px 0.1 0.3 0.3 0.7 0.4 0.1 1 H py 0.1 0.4 0.0 0.4 3.1 1.0 1 H dz2 0.2 4.0 0.5 2.4 0.3 4.4 1 H dxz 4.9 4.0 0.5 1.9 1.0 1.1 1 H dyz 14.9 2.5 0.2 13.7 2.2 7.1 1 H dx2y2 0.8 0.1 2.3 0.1 0.7 0.4 1 H dxy 0.7 0.0 0.7 0.7 5.8 0.1 2 H s 0.7 0.5 0.0 1.2 0.5 0.2 2 H pz 2.5 3.8 0.1 0.5 0.4 0.0 2 H px 0.1 0.3 0.0 0.4 2.8 1.1 2 H py 0.2 0.4 0.3 0.8 0.5 0.0 2 H dz2 0.2 4.0 0.5 2.4 0.2 4.4 2 H dxz 14.1 2.5 0.1 15.0 1.7 6.9 2 H dyz 5.7 3.9 0.6 1.3 0.7 1.5 2 H dx2y2 0.7 0.1 2.6 0.3 1.3 0.4 2 H dxy 0.9 0.0 0.4 0.8 4.9 0.0 3 H s 0.0 2.3 0.0 0.0 0.6 0.8 3 H pz 0.0 0.6 0.0 0.0 0.2 0.3 3 H px 2.1 0.8 0.0 0.1 1.8 0.1 3 H py 1.9 0.8 0.0 0.1 2.1 0.1 3 H dz2 0.0 0.9 0.1 0.0 0.1 4.0 3 H dxz 2.2 2.5 0.1 1.0 1.8 0.3 3 H dyz 2.0 2.8 0.1 1.0 2.0 0.4 3 H dx2y2 5.0 0.0 0.0 0.7 0.0 0.2 3 H dxy 0.0 2.9 10.2 0.0 0.3 33.8 4 H s 0.0 0.8 3.6 0.0 4.4 0.2 4 H pz 0.0 7.8 2.9 0.0 2.5 2.2 4 H px 2.4 0.2 1.1 3.6 0.7 0.4 4 H py 2.1 0.2 1.3 3.2 0.7 0.5 4 H dz2 0.0 0.1 0.9 0.0 3.3 2.1 4 H dxz 0.1 0.2 0.8 1.5 0.1 0.1 4 H dyz 0.1 0.3 0.9 1.3 0.1 0.1 4 H dx2y2 7.0 0.0 0.0 6.4 0.0 0.0 4 H dxy 0.0 3.8 5.3 0.1 0.5 2.7 5 O s 0.0 1.8 2.8 0.0 5.9 0.4 5 O pz 0.0 6.7 10.4 0.0 3.1 0.4 5 O px 1.1 0.3 0.2 7.1 1.2 1.6 5 O py 0.9 0.4 0.2 6.3 1.1 1.9 5 O dz2 0.0 0.8 5.3 0.0 3.8 1.4 5 O dxz 1.5 0.0 0.4 0.0 0.0 0.4 5 O dyz 1.2 0.0 0.6 0.0 0.1 0.4 5 O dx2y2 4.3 0.0 0.0 2.2 0.0 0.0 5 O dxy 0.0 4.2 8.0 0.0 0.5 0.1 5 O f0 0.0 0.0 0.1 0.0 1.1 0.3 5 O f+1 0.1 0.2 0.4 0.5 0.6 0.0 5 O f-1 0.1 0.2 0.5 0.5 0.7 0.0 5 O f+2 0.2 0.0 0.0 0.1 0.0 0.0 5 O f-2 0.0 0.3 0.2 0.0 0.4 0.3 5 O f+3 0.4 0.7 2.6 0.3 0.6 0.3 5 O f-3 0.5 0.4 1.6 0.6 0.4 0.2 6 H s 0.0 1.7 11.1 0.0 7.7 0.3 6 H pz 0.0 0.9 2.9 0.0 2.4 0.4 6 H px 0.8 1.1 0.3 0.5 0.3 0.3 6 H py 0.7 1.3 0.4 0.5 0.3 0.4 6 H dz2 0.0 7.2 8.9 0.0 6.1 2.3 6 H dxz 3.7 1.3 0.4 6.8 0.6 0.8 6 H dyz 3.1 1.8 0.4 5.9 0.4 0.9 6 H dx2y2 0.5 0.0 0.0 0.1 0.0 0.0 6 H dxy 0.0 2.6 0.8 0.0 2.6 0.4 90 91 92 93 94 95 1.12573 1.14123 1.16137 1.20153 1.21352 1.23047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.2 0.0 0.7 0.0 0.1 0.1 0 P pz 2.5 0.0 2.1 0.0 1.9 2.8 0 P px 0.1 1.1 1.1 2.6 1.4 1.2 0 P py 0.1 0.9 1.3 2.2 1.6 1.4 0 P dz2 0.4 0.0 0.1 0.0 14.6 2.0 0 P dxz 1.1 3.7 2.8 0.1 0.4 0.4 0 P dyz 1.3 3.2 3.3 0.1 0.5 0.4 0 P dx2y2 0.0 0.4 0.0 2.4 0.0 0.0 0 P dxy 4.9 0.0 1.4 0.0 0.4 0.8 0 P f0 1.8 0.0 0.1 0.0 1.9 1.3 0 P f+1 0.4 2.0 0.3 0.3 0.1 1.9 0 P f-1 0.5 1.7 0.4 0.3 0.1 2.2 0 P f+2 0.0 1.4 0.0 1.6 0.0 0.0 0 P f-2 0.9 0.0 2.0 0.0 0.0 0.0 0 P f+3 0.8 0.3 0.7 0.9 0.9 0.2 0 P f-3 0.5 0.5 0.4 1.5 0.5 0.2 1 H s 0.3 1.2 0.3 0.6 1.2 0.4 1 H pz 3.2 0.2 0.4 0.1 0.2 0.3 1 H px 0.1 0.8 0.1 1.7 0.7 0.4 1 H py 0.3 0.7 4.0 0.6 0.1 0.1 1 H dz2 1.1 0.0 0.7 1.9 0.2 8.7 1 H dxz 7.0 6.8 0.3 0.0 0.0 0.0 1 H dyz 0.4 8.3 1.6 0.0 0.0 0.5 1 H dx2y2 0.1 0.1 0.1 20.5 4.2 0.4 1 H dxy 5.1 0.4 9.4 1.0 0.2 0.2 2 H s 0.3 1.2 0.3 0.6 1.2 0.4 2 H pz 3.2 0.2 0.4 0.1 0.2 0.3 2 H px 0.4 0.6 4.0 0.5 0.1 0.1 2 H py 0.1 0.9 0.2 1.9 0.7 0.3 2 H dz2 1.1 0.0 0.7 1.8 0.2 8.9 2 H dxz 0.1 9.3 1.7 0.0 0.0 0.6 2 H dyz 7.3 5.6 0.3 0.0 0.0 0.0 2 H dx2y2 0.0 0.1 0.7 21.5 3.7 0.4 2 H dxy 5.1 0.3 8.9 0.1 0.6 0.3 3 H s 1.0 0.0 0.6 0.0 4.6 0.4 3 H pz 0.9 0.0 0.2 0.0 2.6 2.0 3 H px 0.8 1.6 0.5 0.6 0.1 1.4 3 H py 1.0 1.4 0.5 0.5 0.1 1.6 3 H dz2 0.5 0.0 0.6 0.0 10.7 23.9 3 H dxz 6.2 10.9 0.3 0.3 0.6 1.6 3 H dyz 7.4 9.2 0.3 0.2 0.8 1.9 3 H dx2y2 0.1 0.0 0.0 13.4 0.0 0.0 3 H dxy 8.9 0.0 1.7 0.1 0.1 2.1 4 H s 1.5 0.0 1.9 0.0 6.7 3.3 4 H pz 0.1 0.0 3.9 0.0 0.1 1.2 4 H px 0.6 1.7 3.7 0.5 0.3 0.9 4 H py 0.8 1.4 4.3 0.5 0.4 1.0 4 H dz2 3.8 0.0 2.0 0.0 0.4 1.5 4 H dxz 0.1 0.2 0.7 0.1 1.5 0.1 4 H dyz 0.1 0.2 0.9 0.1 1.9 0.1 4 H dx2y2 0.0 0.4 0.0 5.2 0.0 0.0 4 H dxy 0.1 0.0 0.6 0.0 4.2 0.4 5 O s 0.1 0.0 0.5 0.0 1.0 1.2 5 O pz 0.3 0.0 3.4 0.0 3.5 0.4 5 O px 0.2 3.7 0.9 3.9 0.6 0.7 5 O py 0.2 3.1 1.1 3.3 0.7 0.8 5 O dz2 4.0 0.0 2.0 0.0 0.3 0.8 5 O dxz 0.2 0.6 0.3 0.1 2.3 1.5 5 O dyz 0.3 0.5 0.4 0.1 2.7 1.8 5 O dx2y2 0.0 1.3 0.0 1.0 0.0 0.0 5 O dxy 0.9 0.0 0.7 0.0 1.2 0.9 5 O f0 0.3 0.0 2.3 0.0 1.0 0.6 5 O f+1 0.5 0.2 0.3 0.0 0.5 0.0 5 O f-1 0.5 0.2 0.4 0.0 0.6 0.0 5 O f-2 0.1 0.0 0.2 0.0 0.0 0.0 5 O f+3 0.1 0.1 0.8 0.3 0.1 0.6 5 O f-3 0.0 0.1 0.5 0.4 0.0 0.3 6 H s 0.4 0.0 4.3 0.0 1.3 1.2 6 H pz 0.4 0.0 0.6 0.0 0.2 0.1 6 H px 0.0 0.2 0.6 0.1 0.1 0.2 6 H py 0.1 0.2 0.7 0.1 0.2 0.2 6 H dz2 2.3 0.0 1.2 0.0 0.1 0.1 6 H dxz 1.0 4.2 1.0 1.9 2.7 3.2 6 H dyz 1.1 3.7 1.2 1.6 3.2 3.7 6 H dx2y2 0.0 2.6 0.0 0.4 0.0 0.0 6 H dxy 2.7 0.0 3.2 0.0 4.2 0.7 96 97 98 99 100 101 1.23670 1.25083 1.26048 1.27231 1.29375 1.30708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 0.0 0.5 0.3 0.5 0.0 0 P pz 0.0 0.0 0.8 0.3 4.6 0.0 0 P px 3.2 0.9 1.7 1.3 0.4 0.5 0 P py 2.8 0.7 2.0 1.5 0.5 0.4 0 P dz2 0.0 0.0 6.0 0.2 5.9 0.0 0 P dxz 0.3 0.5 0.2 0.8 1.1 1.3 0 P dyz 0.3 0.4 0.3 0.9 1.3 1.1 0 P dx2y2 26.7 1.3 0.0 0.0 0.0 0.5 0 P dxy 0.2 0.0 0.8 3.4 1.7 0.0 0 P f0 0.0 0.0 1.3 1.2 4.7 0.0 0 P f+1 0.9 5.4 0.4 0.2 0.6 0.5 0 P f-1 0.8 4.5 0.6 0.2 0.7 0.4 0 P f+2 0.2 1.5 0.0 0.0 0.0 10.5 0 P f-2 0.0 0.0 3.9 0.7 5.8 0.1 0 P f+3 1.3 0.8 2.2 1.1 1.0 1.0 0 P f-3 2.0 1.4 1.3 0.6 0.6 1.6 1 H s 7.0 0.3 1.7 0.3 0.2 0.1 1 H pz 0.1 0.3 0.0 0.3 0.4 0.7 1 H px 4.3 0.5 1.9 0.1 0.1 0.2 1 H py 0.1 1.0 0.3 0.2 0.5 0.0 1 H dz2 6.8 10.6 0.1 0.5 2.8 4.7 1 H dxz 0.1 0.5 0.0 1.6 3.5 1.5 1 H dyz 0.6 0.0 1.6 0.1 2.2 0.7 1 H dx2y2 1.6 10.7 0.1 0.0 0.4 0.5 1 H dxy 0.2 0.0 3.6 0.2 1.1 0.2 2 H s 7.1 0.3 1.7 0.3 0.2 0.1 2 H pz 0.1 0.3 0.0 0.3 0.4 0.7 2 H px 0.1 1.0 0.3 0.1 0.5 0.0 2 H py 4.4 0.4 1.8 0.1 0.1 0.2 2 H dz2 6.8 10.5 0.3 0.5 2.8 4.6 2 H dxz 0.7 0.0 1.5 0.0 1.8 0.6 2 H dyz 0.1 0.5 0.1 1.6 3.9 1.6 2 H dx2y2 1.5 10.2 0.5 0.0 0.2 0.6 2 H dxy 0.4 0.4 3.4 0.2 1.3 0.1 3 H s 0.0 0.0 2.0 0.2 5.2 0.0 3 H pz 0.0 0.0 1.1 0.4 4.1 0.0 3 H px 0.1 0.7 0.2 0.2 0.0 0.6 3 H py 0.1 0.6 0.2 0.2 0.0 0.6 3 H dz2 0.0 0.0 0.3 0.1 0.5 0.0 3 H dxz 0.0 0.4 2.7 0.2 0.1 1.2 3 H dyz 0.0 0.3 3.2 0.2 0.2 1.0 3 H dx2y2 3.0 10.1 0.0 0.0 0.0 17.1 3 H dxy 0.0 0.1 1.4 0.7 2.0 0.1 4 H s 0.0 0.0 4.6 6.3 9.3 0.0 4 H pz 0.0 0.0 0.7 0.9 0.3 0.0 4 H px 0.3 0.2 0.1 1.1 1.4 0.5 4 H py 0.3 0.1 0.1 1.3 1.6 0.4 4 H dz2 0.0 0.0 12.1 4.5 0.3 0.0 4 H dxz 2.1 5.1 0.8 7.5 0.6 10.6 4 H dyz 1.8 4.5 0.7 8.6 0.8 9.1 4 H dx2y2 2.7 0.6 0.0 0.0 0.1 3.0 4 H dxy 0.0 0.0 0.2 0.3 9.4 0.0 5 O s 0.0 0.0 0.1 1.1 3.3 0.0 5 O pz 0.0 0.0 7.2 4.3 2.7 0.0 5 O px 2.5 0.3 0.7 2.4 0.8 0.6 5 O py 2.1 0.2 0.8 2.8 0.9 0.5 5 O dz2 0.0 0.0 2.7 4.0 1.0 0.0 5 O dxz 0.6 1.9 1.1 2.7 0.4 2.7 5 O dyz 0.5 1.7 1.2 3.1 0.5 2.4 5 O dx2y2 1.3 0.4 0.0 0.0 0.0 0.4 5 O dxy 0.0 0.0 2.7 2.6 0.8 0.0 5 O f0 0.0 0.0 1.4 0.7 0.3 0.0 5 O f+1 0.0 0.0 0.2 1.3 0.3 0.0 5 O f-1 0.0 0.0 0.2 1.5 0.4 0.0 5 O f+2 0.0 0.1 0.0 0.0 0.0 0.2 5 O f-2 0.0 0.0 1.1 2.8 0.1 0.0 5 O f+3 0.2 0.0 0.9 1.4 0.0 0.3 5 O f-3 0.3 0.0 0.6 0.9 0.0 0.5 6 H s 0.0 0.0 2.7 0.9 0.2 0.0 6 H pz 0.0 0.0 0.4 0.6 0.1 0.0 6 H px 0.1 0.2 0.3 0.9 0.0 0.2 6 H py 0.1 0.2 0.3 1.1 0.0 0.2 6 H dz2 0.0 0.0 1.8 4.0 0.1 0.0 6 H dxz 0.2 1.9 0.4 3.6 0.0 2.3 6 H dyz 0.2 1.6 0.4 4.3 0.0 2.0 6 H dx2y2 1.0 3.8 0.0 0.0 0.0 8.4 6 H dxy 0.0 0.0 1.9 1.4 0.1 0.0 102 103 104 105 106 107 1.41694 1.43148 1.48037 1.49700 1.51223 1.53462 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 12.5 8.0 0.0 1.6 5.2 0 P pz 0.0 1.9 0.5 0.0 2.0 2.5 0 P px 2.8 1.8 0.2 0.0 1.8 0.1 0 P py 2.4 2.0 0.3 0.0 2.1 0.1 0 P dz2 0.0 0.1 0.3 0.0 1.4 1.0 0 P dxz 1.2 0.9 2.0 0.0 0.1 1.6 0 P dyz 1.1 1.0 2.3 0.0 0.1 1.9 0 P dx2y2 1.1 0.0 0.0 0.0 0.0 0.0 0 P dxy 0.0 2.6 5.2 0.0 0.3 3.9 0 P f0 0.0 0.5 6.4 0.0 14.6 0.2 0 P f+1 0.1 0.4 4.7 4.2 0.9 3.4 0 P f-1 0.1 0.5 5.5 3.6 1.1 4.0 0 P f+2 5.7 0.0 0.0 6.5 0.0 0.0 0 P f-2 0.0 5.8 0.0 0.0 2.4 6.4 0 P f+3 2.6 2.3 1.9 1.5 0.1 6.3 0 P f-3 4.3 1.5 1.2 2.3 0.1 3.8 1 H s 0.9 2.0 1.2 0.0 0.3 3.2 1 H pz 1.4 0.1 1.8 8.2 9.9 1.9 1 H px 1.0 2.7 1.3 0.0 0.2 1.4 1 H py 2.5 0.3 0.2 7.0 0.0 1.9 1 H dz2 0.4 0.2 1.3 1.1 0.1 0.1 1 H dxz 3.4 0.1 0.0 4.2 2.6 1.9 1 H dyz 0.5 2.5 0.1 0.0 0.7 2.2 1 H dx2y2 0.7 2.2 0.0 0.4 0.2 0.1 1 H dxy 6.3 1.4 1.8 4.0 0.0 0.3 2 H s 0.9 2.0 1.1 0.0 0.3 3.1 2 H pz 1.4 0.1 1.8 8.1 9.9 1.9 2 H px 2.7 0.4 0.2 6.9 0.0 1.8 2 H py 0.8 2.7 1.3 0.1 0.2 1.6 2 H dz2 0.4 0.2 1.3 1.1 0.1 0.1 2 H dxz 0.3 2.4 0.1 0.0 0.9 1.9 2 H dyz 3.7 0.2 0.0 4.2 2.4 2.2 2 H dx2y2 1.4 1.7 0.0 0.8 0.2 0.0 2 H dxy 5.5 1.9 1.8 3.5 0.0 0.3 3 H s 0.0 1.7 3.0 0.0 2.8 1.0 3 H pz 0.0 2.2 3.6 0.0 0.6 0.5 3 H px 0.1 0.0 0.9 10.8 7.9 1.9 3 H py 0.1 0.0 1.1 9.2 9.3 2.1 3 H dz2 0.0 2.1 0.1 0.0 0.4 0.1 3 H dxz 0.2 0.0 1.5 5.1 4.4 0.1 3 H dyz 0.1 0.0 1.7 4.3 5.1 0.1 3 H dx2y2 1.3 0.0 0.0 2.3 0.0 0.0 3 H dxy 0.0 0.4 0.4 0.0 0.3 2.5 4 H s 0.0 2.4 0.6 0.0 0.4 2.3 4 H pz 0.0 0.5 1.0 0.0 0.1 0.0 4 H px 3.5 1.4 0.1 0.0 0.0 0.5 4 H py 3.0 1.7 0.1 0.0 0.1 0.6 4 H dz2 0.0 0.1 6.8 0.0 2.2 0.7 4 H dxz 3.7 2.4 4.6 0.0 0.1 0.5 4 H dyz 3.1 2.8 5.4 0.0 0.1 0.6 4 H dx2y2 10.2 0.0 0.0 0.0 0.0 0.0 4 H dxy 0.1 3.8 0.1 0.0 0.0 3.8 5 O s 0.0 0.9 0.2 0.0 0.6 4.0 5 O pz 0.0 3.4 0.7 0.0 1.6 2.0 5 O px 2.7 1.3 0.5 0.0 0.8 1.0 5 O py 2.4 1.5 0.6 0.0 0.9 1.1 5 O dz2 0.0 1.0 2.3 0.0 0.8 3.7 5 O dxz 0.9 0.9 0.6 0.0 0.2 0.1 5 O dyz 0.8 1.1 0.7 0.0 0.2 0.1 5 O dx2y2 3.2 0.0 0.0 0.0 0.0 0.0 5 O dxy 0.0 0.1 0.4 0.0 0.0 0.2 5 O f0 0.0 0.9 0.1 0.0 1.7 1.0 5 O f+1 0.0 0.1 0.4 0.0 0.4 0.0 5 O f-1 0.0 0.1 0.5 0.0 0.5 0.0 5 O f+2 1.6 0.0 0.0 0.0 0.0 0.0 5 O f-2 0.0 0.5 0.2 0.0 0.1 0.4 5 O f+3 2.2 0.2 0.0 0.0 0.2 0.1 5 O f-3 3.6 0.1 0.0 0.0 0.1 0.1 6 H s 0.0 0.9 1.0 0.0 0.7 1.3 6 H pz 0.0 0.0 0.1 0.0 0.0 0.1 6 H px 0.0 0.8 1.0 0.0 0.3 0.1 6 H py 0.0 1.0 1.1 0.0 0.4 0.1 6 H dz2 0.0 0.2 0.0 0.0 0.3 0.1 6 H dxz 0.5 2.8 1.6 0.0 0.0 0.2 6 H dyz 0.4 3.3 1.9 0.0 0.0 0.3 6 H dx2y2 0.6 0.0 0.0 0.0 0.0 0.0 6 H dxy 0.0 0.3 0.9 0.0 0.0 0.3 108 109 110 111 112 113 1.55042 1.55938 1.60971 1.63474 1.64852 1.65245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P pz 0.0 0.0 0.0 0.2 0.0 10.3 0 P px 0.9 0.4 2.4 0.1 5.5 0.9 0 P py 0.8 0.4 2.0 0.1 4.5 1.2 0 P dz2 0.0 0.0 0.0 1.1 0.0 12.3 0 P dxz 1.0 8.3 4.0 2.0 21.9 10.4 0 P dyz 0.9 7.1 3.5 2.1 19.6 11.2 0 P dx2y2 0.9 2.3 5.9 0.0 14.9 0.1 0 P dxy 0.0 0.0 0.0 7.6 0.1 16.5 0 P f0 0.0 0.0 0.0 0.2 0.0 2.7 0 P f+1 0.9 3.2 0.8 1.7 1.9 0.0 0 P f-1 0.8 2.8 0.7 2.0 1.6 0.0 0 P f+2 0.4 1.2 2.5 0.0 0.0 0.0 0 P f-2 0.0 0.0 0.0 0.0 0.0 0.2 0 P f+3 2.0 3.3 0.7 2.1 1.9 3.4 0 P f-3 3.3 5.3 1.1 1.3 2.9 2.2 1 H s 0.6 1.8 0.7 0.0 4.9 1.6 1 H pz 0.4 0.6 4.1 0.1 0.1 0.8 1 H px 0.2 0.7 0.6 0.1 2.2 0.9 1 H py 5.2 4.6 4.8 2.1 0.1 0.3 1 H dz2 0.0 0.0 0.0 0.0 0.0 0.2 1 H dxz 0.1 1.0 1.2 0.0 1.5 1.8 1 H dyz 0.0 0.1 0.1 0.0 0.1 0.0 1 H dx2y2 0.0 0.1 0.0 0.0 0.2 0.1 1 H dxy 1.1 0.4 1.3 1.0 0.1 1.2 2 H s 0.6 1.8 0.7 0.0 4.7 1.7 2 H pz 0.4 0.6 4.1 0.1 0.1 0.8 2 H px 5.3 4.8 4.5 2.0 0.2 0.2 2 H py 0.1 0.5 0.9 0.1 2.0 1.1 2 H dz2 0.0 0.0 0.0 0.0 0.0 0.2 2 H dxz 0.0 0.0 0.1 0.0 0.2 0.0 2 H dyz 0.1 1.0 1.1 0.0 1.5 1.7 2 H dx2y2 0.0 0.1 0.1 0.1 0.3 0.0 2 H dxy 1.1 0.5 1.3 0.9 0.1 1.2 3 H s 0.0 0.0 0.0 0.2 0.0 6.5 3 H pz 0.0 0.0 0.0 0.4 0.0 2.8 3 H px 2.5 4.7 0.0 1.4 0.1 0.1 3 H py 2.2 4.0 0.0 1.6 0.1 0.1 3 H dz2 0.0 0.0 0.0 0.0 0.0 0.2 3 H dxz 0.6 1.6 0.1 0.5 2.4 0.5 3 H dyz 0.5 1.4 0.0 0.6 2.1 0.5 3 H dx2y2 0.1 0.0 0.1 0.0 0.2 0.0 3 H dxy 0.0 0.0 0.0 0.0 0.0 0.2 4 H s 0.0 0.0 0.0 0.4 0.0 0.4 4 H pz 0.0 0.0 0.0 5.7 0.0 0.3 4 H px 2.2 0.9 7.1 0.6 0.0 0.0 4 H py 1.9 0.7 6.0 0.8 0.0 0.0 4 H dxz 0.9 1.7 0.1 1.2 0.3 0.1 4 H dyz 0.7 1.5 0.1 1.4 0.3 0.1 4 H dx2y2 0.2 3.5 0.8 0.0 0.5 0.0 4 H dxy 0.0 0.0 0.0 0.4 0.0 0.0 5 O s 0.0 0.0 0.0 3.4 0.0 0.3 5 O pz 0.0 0.0 0.0 0.5 0.0 0.1 5 O px 1.3 0.4 4.2 2.5 0.0 0.1 5 O py 1.1 0.3 3.5 3.0 0.0 0.2 5 O dz2 0.0 0.0 0.0 6.7 0.0 0.1 5 O dxz 9.1 3.6 0.6 7.3 0.0 0.2 5 O dyz 7.8 3.0 0.5 8.6 0.0 0.2 5 O dx2y2 0.8 0.8 7.4 0.0 0.3 0.0 5 O dxy 0.0 0.0 0.1 2.7 0.0 0.4 5 O f0 0.0 0.0 0.0 2.5 0.0 0.0 5 O f+1 3.8 2.5 1.7 0.2 0.1 0.1 5 O f-1 3.2 2.1 1.5 0.3 0.1 0.1 5 O f+2 3.2 0.0 0.9 0.0 0.2 0.0 5 O f-2 0.0 0.0 0.0 0.9 0.0 0.0 5 O f+3 0.1 0.0 3.5 0.3 0.0 0.2 5 O f-3 0.1 0.0 5.8 0.1 0.0 0.1 6 H s 0.0 0.0 0.0 1.5 0.0 0.1 6 H px 13.3 6.2 3.3 6.9 0.0 0.2 6 H py 11.3 5.2 2.8 8.1 0.0 0.3 6 H dz2 0.0 0.0 0.0 0.7 0.0 0.0 6 H dxz 2.8 1.4 0.4 0.1 0.0 0.0 6 H dyz 2.4 1.2 0.3 0.1 0.0 0.0 6 H dx2y2 0.8 0.1 0.1 0.0 0.0 0.0 6 H dxy 0.0 0.0 0.0 0.5 0.0 0.2 114 115 116 117 118 119 1.68985 1.70974 1.74323 1.80840 1.80886 1.84707 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.2 1.0 0.0 0.7 0.0 0.6 0 P pz 1.0 6.2 0.0 0.7 0.0 6.1 0 P px 3.7 2.8 1.7 0.4 7.1 1.2 0 P py 4.3 3.3 1.4 3.1 3.8 1.4 0 P dz2 11.4 2.3 0.0 1.7 0.1 4.7 0 P dxz 8.4 1.6 3.9 0.3 12.4 4.6 0 P dyz 9.7 1.8 3.4 1.2 9.7 5.3 0 P dx2y2 0.0 0.2 7.5 0.6 4.6 0.0 0 P dxy 0.1 25.4 0.1 12.1 0.9 2.5 0 P f0 2.9 0.2 0.0 0.2 0.0 0.1 0 P f+1 1.2 0.7 1.7 1.5 3.3 5.5 0 P f-1 1.4 0.8 1.5 0.2 4.2 6.4 0 P f+2 0.0 0.0 4.7 0.8 16.3 0.0 0 P f-2 2.5 1.6 0.0 1.5 0.2 5.2 0 P f+3 0.6 0.5 0.5 6.3 0.2 2.1 0 P f-3 0.4 0.3 0.8 2.4 2.4 1.3 1 H s 1.4 0.4 1.3 0.0 1.5 0.5 1 H pz 1.1 4.0 1.8 0.5 6.5 1.6 1 H px 0.6 0.1 1.2 0.1 0.5 0.3 1 H py 0.1 4.4 1.4 5.4 0.6 5.6 1 H dz2 0.2 0.0 0.1 0.0 0.1 0.3 1 H dxz 0.2 0.6 0.2 0.0 0.6 0.0 1 H dyz 0.1 0.0 0.1 0.2 0.0 0.3 1 H dx2y2 0.0 0.1 0.1 0.1 0.2 0.0 1 H dxy 0.1 2.2 0.1 0.2 0.4 0.1 2 H s 1.4 0.4 1.3 0.3 1.3 0.5 2 H pz 1.0 4.0 1.8 0.3 6.7 1.6 2 H px 0.1 4.4 1.2 5.8 0.1 5.8 2 H py 0.6 0.1 1.3 0.1 0.6 0.1 2 H dz2 0.2 0.0 0.1 0.0 0.0 0.3 2 H dxz 0.1 0.1 0.2 0.1 0.2 0.3 2 H dyz 0.2 0.6 0.2 0.2 0.4 0.0 2 H dx2y2 0.0 0.3 0.1 0.1 0.3 0.0 2 H dxy 0.1 2.1 0.1 0.4 0.1 0.1 3 H s 2.0 1.3 0.0 0.2 0.0 0.9 3 H pz 2.3 0.2 0.0 0.2 0.0 0.1 3 H px 4.5 1.5 0.0 0.4 5.0 3.0 3 H py 5.2 1.7 0.0 0.2 4.5 3.5 3 H dz2 0.5 0.1 0.0 0.2 0.0 0.3 3 H dxz 1.2 0.0 0.0 0.1 0.0 0.7 3 H dyz 1.4 0.0 0.0 0.0 0.1 0.8 3 H dx2y2 0.0 0.0 0.3 0.0 0.1 0.0 3 H dxy 0.7 0.2 0.0 0.5 0.0 0.3 4 H s 0.2 0.1 0.0 2.0 0.1 1.3 4 H pz 7.6 4.6 0.0 0.9 0.0 1.4 4 H px 0.8 1.4 5.7 0.0 0.1 0.6 4 H py 0.9 1.7 4.8 0.0 0.1 0.7 4 H dz2 1.3 0.9 0.0 0.0 0.0 1.1 4 H dxz 0.4 0.0 1.6 0.0 0.0 0.0 4 H dyz 0.4 0.0 1.4 0.0 0.1 0.1 4 H dx2y2 0.0 0.0 14.7 0.0 0.8 0.0 4 H dxy 0.0 0.5 0.1 1.6 0.1 0.5 5 O s 0.1 0.0 0.0 17.5 0.9 6.9 5 O pz 2.2 1.1 0.0 1.3 0.1 0.3 5 O px 0.1 0.1 4.1 2.0 0.1 0.9 5 O py 0.1 0.1 3.5 2.2 0.3 1.1 5 O dz2 0.6 1.0 0.0 1.7 0.1 0.5 5 O dxz 1.8 2.0 0.3 0.2 0.2 0.2 5 O dyz 2.1 2.3 0.2 0.5 0.0 0.2 5 O dx2y2 0.0 0.0 20.2 0.0 0.3 0.0 5 O dxy 0.6 0.0 0.1 8.2 0.4 3.3 5 O f0 0.1 1.1 0.0 3.0 0.2 2.1 5 O f+1 0.5 0.4 0.1 0.2 0.0 0.4 5 O f-1 0.6 0.5 0.1 0.2 0.0 0.5 5 O f-2 1.3 2.2 0.0 0.1 0.0 0.1 5 O f+3 0.6 0.0 0.9 2.3 0.0 0.1 5 O f-3 0.4 0.0 1.5 1.0 0.5 0.0 6 H s 0.8 0.6 0.0 1.3 0.1 1.3 6 H pz 0.2 0.1 0.0 1.3 0.1 0.2 6 H px 0.2 0.3 0.1 0.7 0.0 0.0 6 H py 0.3 0.3 0.1 0.9 0.0 0.1 6 H dz2 0.1 0.1 0.0 1.0 0.1 0.7 6 H dxz 0.5 0.2 0.1 0.2 0.0 0.5 6 H dyz 0.5 0.3 0.0 0.2 0.1 0.6 6 H dx2y2 0.0 0.0 0.5 0.0 0.2 0.0 6 H dxy 1.5 0.4 0.0 0.2 0.0 0.3 120 121 122 123 124 125 1.94957 1.96674 2.00900 2.05375 2.09871 2.13777 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 1.7 4.2 34.3 2.4 1.8 0.0 0 P pz 0.3 0.6 3.4 0.4 1.6 0.0 0 P px 0.4 0.5 1.1 0.1 2.2 5.5 0 P py 0.5 0.6 1.2 0.1 2.6 4.7 0 P dz2 0.2 0.1 0.1 0.2 1.1 0.0 0 P dxz 0.2 3.4 1.0 0.8 4.5 0.1 0 P dyz 0.2 4.0 1.1 1.0 5.3 0.1 0 P dx2y2 0.0 0.0 0.0 0.0 0.1 33.4 0 P dxy 2.4 3.0 0.1 0.9 8.6 0.2 0 P f0 0.6 0.0 1.3 0.4 2.0 0.0 0 P f+1 0.5 0.6 0.3 0.7 0.4 2.4 0 P f-1 0.6 0.7 0.3 0.9 0.5 2.1 0 P f+2 0.1 0.2 0.0 0.1 0.0 2.0 0 P f-2 10.6 40.8 0.2 23.0 3.3 0.0 0 P f+3 0.8 0.4 0.4 0.0 0.3 5.7 0 P f-3 0.5 0.2 0.3 0.0 0.2 9.1 1 H s 0.4 0.3 1.5 0.1 0.8 5.8 1 H pz 0.0 0.1 0.5 0.6 0.1 0.1 1 H px 1.0 0.4 5.7 0.1 1.5 5.4 1 H py 0.0 0.3 0.2 0.4 0.1 1.8 1 H dz2 0.1 0.0 0.6 0.0 0.2 0.6 1 H dyz 0.2 0.5 0.1 0.3 0.1 0.0 1 H dx2y2 0.3 0.1 1.6 0.0 0.6 1.3 1 H dxy 0.0 0.0 0.0 0.0 0.0 0.5 2 H s 0.5 0.3 1.5 0.1 0.8 5.8 2 H pz 0.0 0.1 0.5 0.6 0.1 0.1 2 H px 0.0 0.2 0.4 0.3 0.1 1.3 2 H py 1.0 0.4 5.5 0.1 1.4 5.9 2 H dz2 0.1 0.0 0.6 0.0 0.2 0.6 2 H dxz 0.2 0.4 0.1 0.3 0.1 0.0 2 H dx2y2 0.3 0.1 1.5 0.1 0.6 1.6 2 H dxy 0.0 0.1 0.1 0.0 0.0 0.3 3 H s 0.4 0.3 4.0 0.0 0.2 0.0 3 H pz 0.0 0.3 9.2 0.4 0.1 0.0 3 H px 0.0 0.2 0.3 0.3 1.0 1.3 3 H py 0.0 0.2 0.3 0.3 1.2 1.2 3 H dz2 0.0 0.0 3.1 0.2 0.1 0.0 3 H dxz 0.1 0.1 0.1 0.0 0.1 0.3 3 H dyz 0.1 0.1 0.2 0.1 0.1 0.3 3 H dxy 0.5 0.5 0.0 0.3 0.1 0.0 4 H s 0.3 2.4 0.8 0.5 1.3 0.0 4 H pz 13.3 1.9 0.3 0.3 1.8 0.0 4 H px 0.4 0.3 1.6 0.2 5.2 0.0 4 H py 0.4 0.3 1.8 0.2 6.1 0.0 4 H dz2 9.8 3.3 1.4 0.3 0.6 0.0 4 H dxz 0.4 0.3 0.4 0.4 0.9 0.0 4 H dyz 0.4 0.4 0.4 0.5 1.1 0.0 4 H dxy 0.6 2.5 0.7 1.0 2.1 0.0 5 O s 0.3 4.4 0.1 4.5 0.5 0.0 5 O pz 7.9 3.5 1.5 4.6 2.8 0.0 5 O px 1.1 0.3 0.3 0.1 0.9 0.0 5 O py 1.3 0.4 0.4 0.1 1.1 0.0 5 O dz2 2.8 2.3 0.7 9.7 1.0 0.0 5 O dxz 0.1 0.1 0.3 0.1 2.2 0.1 5 O dyz 0.1 0.1 0.3 0.1 2.6 0.0 5 O dxy 0.2 2.6 0.2 1.8 7.3 0.0 5 O f0 2.5 0.3 0.4 9.4 0.0 0.0 5 O f+1 3.8 0.4 0.6 0.2 0.2 0.1 5 O f-1 4.4 0.5 0.8 0.3 0.2 0.1 5 O f-2 1.6 0.3 0.0 0.3 7.1 0.0 5 O f+3 0.0 0.0 0.0 0.1 0.2 0.0 5 O f-3 0.0 0.0 0.0 0.0 0.1 0.0 6 H s 0.5 1.1 0.4 5.3 3.5 0.0 6 H pz 2.2 3.0 0.9 12.9 3.3 0.0 6 H px 7.3 0.9 0.8 0.0 0.2 0.0 6 H py 8.6 1.1 0.9 0.0 0.2 0.0 6 H dz2 0.3 1.7 0.6 10.7 1.5 0.0 6 H dxz 1.8 0.3 0.4 0.1 0.3 0.0 6 H dyz 2.1 0.4 0.4 0.1 0.4 0.0 6 H dxy 0.6 0.3 0.0 0.3 0.9 0.0 126 127 128 129 130 131 2.14488 2.16692 2.26093 2.26938 2.30545 2.30910 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.2 0.0 0.0 0.1 0.0 10.1 0 P pz 5.3 0.0 0.0 1.0 0.0 0.0 0 P px 1.6 0.0 0.7 0.5 0.1 0.0 0 P py 1.8 0.0 0.6 0.6 0.0 0.0 0 P dz2 30.0 0.0 0.0 5.9 0.0 0.2 0 P dxz 0.6 0.0 3.8 0.8 0.1 2.6 0 P dyz 0.7 0.0 3.3 0.9 0.0 3.0 0 P dx2y2 0.0 0.0 3.1 0.0 0.0 0.0 0 P dxy 0.2 0.0 0.0 4.5 0.0 1.8 0 P f0 14.9 0.0 0.0 7.8 0.0 13.9 0 P f+1 3.7 13.7 2.7 14.9 0.1 8.3 0 P f-1 4.3 11.7 2.6 17.2 0.0 9.7 0 P f+2 0.0 26.7 32.6 0.0 0.2 0.0 0 P f-2 0.0 0.2 0.2 0.4 0.0 0.8 0 P f+3 0.3 8.3 5.9 5.3 0.2 12.1 0 P f-3 0.2 13.2 9.7 3.2 0.3 7.5 1 H s 1.5 0.0 0.7 0.2 0.1 2.3 1 H pz 2.3 2.5 5.2 0.1 0.1 1.8 1 H px 1.6 0.0 1.6 1.0 0.0 0.8 1 H py 0.1 2.8 1.2 2.7 0.1 1.3 1 H dz2 0.2 0.5 0.0 1.4 0.0 0.3 1 H dxz 0.5 1.3 2.7 0.1 0.0 0.9 1 H dx2y2 0.6 0.1 1.3 0.1 0.0 0.6 1 H dxy 0.0 1.5 0.9 1.5 0.0 0.6 2 H s 1.5 0.0 0.7 0.2 0.1 2.3 2 H pz 2.3 2.5 5.1 0.1 0.1 1.8 2 H px 0.2 2.8 1.4 3.0 0.1 1.2 2 H py 1.5 0.0 1.4 0.8 0.0 0.9 2 H dz2 0.2 0.5 0.0 1.4 0.0 0.3 2 H dyz 0.4 1.3 2.7 0.1 0.0 0.9 2 H dx2y2 0.5 0.1 1.0 0.1 0.0 0.8 2 H dxy 0.0 1.6 1.1 1.6 0.0 0.4 3 H s 6.6 0.0 0.0 1.5 0.0 2.8 3 H pz 6.5 0.0 0.0 2.1 0.0 1.7 3 H px 0.4 2.9 1.2 3.7 0.0 1.3 3 H py 0.5 2.5 1.1 4.3 0.0 1.5 3 H dz2 2.4 0.0 0.0 0.9 0.0 1.9 3 H dxz 0.2 1.6 0.4 2.3 0.0 0.5 3 H dyz 0.2 1.4 0.3 2.6 0.0 0.6 3 H dx2y2 0.0 0.5 1.5 0.0 0.0 0.0 3 H dxy 0.1 0.0 0.0 0.1 0.0 0.0 4 H s 0.2 0.0 0.0 0.1 0.0 0.4 4 H pz 0.1 0.0 0.0 0.7 0.0 0.0 4 H px 0.4 0.0 0.2 0.1 0.0 0.0 4 H py 0.4 0.0 0.2 0.2 0.0 0.0 4 H dz2 0.8 0.0 0.0 0.1 0.0 0.0 4 H dxz 0.1 0.0 0.0 0.0 1.4 0.0 4 H dyz 0.1 0.0 0.0 0.0 1.2 0.0 4 H dx2y2 0.0 0.0 0.1 0.0 0.3 0.0 4 H dxy 0.3 0.0 0.0 0.1 0.0 0.1 5 O s 0.0 0.0 0.0 0.1 0.0 0.4 5 O pz 0.5 0.0 0.0 0.2 0.0 0.0 5 O px 0.2 0.0 0.1 0.1 0.2 0.0 5 O py 0.2 0.0 0.1 0.1 0.1 0.0 5 O dxz 0.1 0.0 0.0 0.5 20.4 0.0 5 O dyz 0.1 0.0 0.0 0.6 17.2 0.0 5 O dx2y2 0.0 0.0 2.1 0.0 10.4 0.0 5 O dxy 0.2 0.0 0.0 0.0 0.1 0.3 5 O f+1 0.1 0.0 0.0 0.3 21.1 0.0 5 O f-1 0.1 0.0 0.0 0.4 17.9 0.0 5 O f+2 0.0 0.0 0.0 0.0 0.2 0.0 5 O f-2 0.3 0.0 0.0 0.0 0.0 0.5 5 O f+3 0.0 0.0 0.0 0.2 1.1 0.2 5 O f-3 0.0 0.0 0.0 0.1 1.8 0.1 6 H s 0.1 0.0 0.0 0.3 0.0 0.2 6 H pz 0.1 0.0 0.0 0.2 0.0 0.0 6 H px 0.4 0.0 0.0 0.1 0.1 0.0 6 H py 0.5 0.0 0.0 0.1 0.1 0.0 6 H dz2 0.1 0.0 0.0 0.2 0.0 0.0 6 H dxz 0.2 0.0 0.0 0.1 2.3 0.0 6 H dyz 0.2 0.0 0.0 0.1 2.0 0.0 6 H dx2y2 0.0 0.0 0.1 0.0 0.2 0.0 132 133 134 135 136 137 2.37369 2.38707 2.41417 2.44022 2.47363 2.47711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.6 0.0 0.1 0.0 0.0 0.0 0 P pz 4.2 0.0 2.0 0.0 0.0 0.1 0 P px 0.1 4.5 2.0 0.4 0.2 0.4 0 P py 0.1 3.9 2.3 0.3 0.1 0.4 0 P dz2 3.3 0.0 3.1 0.0 0.0 0.1 0 P dxz 0.2 2.4 0.4 0.0 0.0 0.0 0 P dyz 0.3 2.0 0.5 0.0 0.0 0.0 0 P dx2y2 0.0 7.7 0.0 0.2 0.2 0.0 0 P dxy 2.2 0.0 1.8 0.0 0.0 0.2 0 P f0 4.0 0.0 11.7 0.0 0.0 0.2 0 P f+1 0.0 10.7 0.7 0.1 0.3 0.2 0 P f-1 0.0 9.2 0.8 0.1 0.2 0.2 0 P f+2 0.0 1.9 0.0 0.8 0.1 0.0 0 P f-2 0.8 0.0 0.3 0.0 0.0 0.0 0 P f+3 7.9 4.5 4.7 0.1 0.2 0.0 0 P f-3 4.9 7.2 2.9 0.2 0.3 0.0 1 H s 1.0 2.4 0.3 0.0 0.0 0.0 1 H pz 1.0 1.1 0.7 0.4 0.0 0.0 1 H px 0.9 6.4 1.2 0.0 0.2 0.1 1 H py 1.2 0.5 2.1 0.1 0.1 0.0 1 H dz2 0.1 1.9 0.1 0.0 0.1 0.0 1 H dxz 0.2 0.5 0.5 0.1 0.0 0.0 1 H dx2y2 0.7 4.3 1.2 0.0 0.1 0.1 1 H dxy 0.8 0.3 0.9 0.0 0.0 0.0 2 H s 0.9 2.4 0.3 0.0 0.0 0.0 2 H pz 1.0 1.1 0.7 0.4 0.0 0.0 2 H px 1.1 0.7 1.9 0.1 0.1 0.0 2 H py 1.0 6.2 1.4 0.0 0.2 0.1 2 H dz2 0.1 1.9 0.1 0.0 0.1 0.0 2 H dyz 0.2 0.5 0.5 0.1 0.0 0.0 2 H dx2y2 0.9 3.9 1.5 0.0 0.1 0.0 2 H dxy 0.5 0.6 0.6 0.0 0.0 0.0 3 H s 1.1 0.0 1.9 0.0 0.0 0.0 3 H pz 3.3 0.0 4.7 0.0 0.0 0.0 3 H px 0.1 3.1 0.1 0.1 0.0 0.0 3 H py 0.1 2.7 0.1 0.1 0.0 0.0 3 H dz2 3.2 0.0 4.6 0.0 0.0 0.0 3 H dxz 0.0 1.4 0.0 0.0 0.0 0.0 3 H dyz 0.1 1.2 0.0 0.0 0.0 0.0 3 H dx2y2 0.0 0.3 0.0 0.1 0.1 0.0 4 H s 4.4 0.0 2.9 0.0 0.0 3.1 4 H pz 0.2 0.0 0.4 0.0 0.0 1.0 4 H px 0.4 0.0 0.5 0.3 0.3 0.1 4 H py 0.5 0.0 0.5 0.3 0.3 0.2 4 H dz2 0.0 0.0 0.1 0.0 0.0 1.2 4 H dxz 0.1 0.0 0.2 0.3 2.6 0.0 4 H dyz 0.1 0.0 0.2 0.3 2.2 0.1 4 H dx2y2 0.0 0.0 0.0 7.1 0.1 0.0 4 H dxy 1.5 0.0 1.4 0.0 0.0 0.7 5 O s 3.8 0.0 2.3 0.0 0.0 3.4 5 O pz 0.4 0.0 0.6 0.0 0.0 3.3 5 O px 0.3 0.0 0.2 0.5 0.3 0.2 5 O py 0.3 0.0 0.2 0.4 0.2 0.2 5 O dz2 0.2 0.0 0.3 0.0 0.0 15.8 5 O dxz 1.6 0.3 0.8 3.0 0.8 2.6 5 O dyz 1.9 0.2 1.0 2.6 0.7 3.2 5 O dx2y2 0.1 0.1 0.1 28.6 1.3 0.0 5 O dxy 7.9 0.0 6.8 0.2 0.0 5.1 5 O f0 2.2 0.0 1.2 0.0 0.0 21.8 5 O f+1 0.4 0.1 0.0 3.5 0.2 1.6 5 O f-1 0.5 0.1 0.1 2.9 0.2 2.1 5 O f+2 0.1 1.4 0.1 8.7 61.8 0.0 5 O f-2 9.2 0.0 9.0 0.1 0.4 4.9 5 O f+3 7.1 0.1 6.1 13.6 7.1 0.2 5 O f-3 4.3 0.1 3.5 22.3 12.3 0.1 6 H s 3.3 0.0 2.3 0.0 0.0 10.3 6 H pz 0.0 0.0 0.1 0.0 0.0 11.0 6 H px 0.0 0.0 0.0 0.0 0.4 0.1 6 H py 0.0 0.0 0.0 0.0 0.3 0.1 6 H dz2 0.1 0.0 0.2 0.0 0.0 4.4 6 H dxz 0.2 0.0 0.1 0.1 0.1 0.3 6 H dyz 0.2 0.0 0.1 0.1 0.1 0.3 6 H dx2y2 0.0 0.1 0.0 1.3 5.2 0.0 6 H dxy 0.4 0.0 0.3 0.0 0.0 0.2 138 139 140 141 142 143 2.49508 2.56039 2.67282 2.73998 2.76864 2.83620 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.1 0.2 3.8 0.1 0.0 0.5 0 P pz 0.5 2.4 3.3 1.2 0.0 5.0 0 P px 0.7 2.2 1.1 0.1 0.0 5.6 0 P py 0.8 2.6 1.3 0.2 0.0 6.6 0 P dxz 0.0 0.6 2.9 0.0 0.0 0.3 0 P dyz 0.1 0.7 3.4 0.0 0.0 0.3 0 P dxy 0.1 0.3 4.4 0.3 0.0 0.1 0 P f0 0.0 0.1 1.4 0.0 0.0 0.1 0 P f+1 0.0 0.2 0.1 0.0 0.0 0.1 0 P f-1 0.0 0.2 0.1 0.0 0.0 0.1 0 P f+2 0.0 0.0 0.0 0.0 0.2 0.0 0 P f-2 0.2 0.3 2.1 0.0 0.0 0.4 0 P f+3 0.0 0.1 0.6 0.1 0.1 0.1 0 P f-3 0.0 0.0 0.4 0.0 0.1 0.1 1 H s 0.0 0.1 0.5 0.0 0.0 1.1 1 H pz 0.0 0.0 0.4 0.0 0.0 0.0 1 H px 0.0 0.0 0.2 0.0 0.0 0.0 1 H py 0.0 0.0 0.5 0.0 0.0 0.2 1 H dz2 0.0 0.0 0.0 0.0 0.0 0.1 1 H dyz 0.0 0.0 0.1 0.0 0.0 0.1 1 H dx2y2 0.0 0.0 0.1 0.0 0.0 0.2 2 H s 0.0 0.1 0.5 0.0 0.0 1.1 2 H pz 0.0 0.0 0.4 0.0 0.0 0.0 2 H px 0.0 0.0 0.4 0.0 0.0 0.1 2 H py 0.0 0.0 0.2 0.0 0.0 0.1 2 H dz2 0.0 0.0 0.0 0.0 0.0 0.1 2 H dxz 0.0 0.0 0.1 0.0 0.0 0.1 2 H dx2y2 0.0 0.1 0.1 0.0 0.0 0.3 3 H s 0.0 0.0 1.2 0.1 0.0 0.8 3 H pz 0.0 0.1 0.2 0.0 0.0 0.1 3 H px 0.0 0.1 0.3 0.0 0.0 0.1 3 H py 0.0 0.1 0.4 0.0 0.0 0.2 3 H dz2 0.0 0.1 0.2 0.0 0.0 0.5 3 H dxz 0.0 0.0 0.3 0.0 0.0 0.0 3 H dyz 0.0 0.0 0.3 0.0 0.0 0.0 3 H dxy 0.0 0.2 0.1 0.0 0.0 0.1 4 H s 2.2 13.5 6.1 11.8 0.0 9.1 4 H pz 3.7 0.3 1.7 0.8 0.0 1.1 4 H px 2.4 1.1 2.3 1.9 2.5 0.1 4 H py 2.8 1.3 2.8 2.3 2.1 0.1 4 H dz2 0.2 0.3 0.8 0.5 0.0 2.5 4 H dxz 0.8 0.3 2.9 0.5 0.2 0.7 4 H dyz 0.9 0.3 3.5 0.6 0.2 0.8 4 H dx2y2 0.0 0.0 0.0 0.0 1.7 0.0 4 H dxy 2.6 1.9 5.1 4.8 0.0 0.0 5 O s 8.6 5.9 7.8 0.4 0.0 0.7 5 O pz 2.1 1.6 0.6 12.5 0.0 0.3 5 O px 5.2 1.2 0.5 2.3 7.2 0.9 5 O py 6.2 1.4 0.5 2.6 6.1 1.0 5 O dz2 0.9 2.6 0.8 6.0 0.0 2.0 5 O dxz 0.3 0.1 2.5 2.4 6.6 1.1 5 O dyz 0.4 0.2 2.9 2.9 5.5 1.3 5 O dx2y2 0.2 0.0 0.0 0.0 8.4 0.0 5 O dxy 24.5 2.3 0.1 5.3 0.1 0.4 5 O f0 1.8 0.3 9.2 4.6 0.0 1.4 5 O f+1 1.1 0.1 0.5 1.3 13.6 15.4 5 O f-1 1.4 0.1 0.6 1.4 11.6 18.0 5 O f+2 0.1 0.0 0.1 0.1 3.5 0.0 5 O f-2 18.7 2.3 8.9 9.7 0.0 0.6 5 O f+3 0.3 27.9 0.1 0.5 2.7 0.1 5 O f-3 0.1 16.9 0.1 0.3 4.4 0.0 6 H s 2.7 4.8 2.8 13.3 0.0 0.2 6 H pz 0.5 0.6 0.4 3.2 0.0 0.0 6 H px 0.5 0.5 0.2 0.1 7.0 4.2 6 H py 0.5 0.5 0.2 0.1 5.9 5.0 6 H dz2 0.7 0.7 3.1 2.8 0.0 0.2 6 H dxz 0.1 0.0 0.0 0.4 5.4 3.1 6 H dyz 0.1 0.0 0.1 0.5 4.5 3.7 6 H dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 6 H dxy 4.3 0.0 1.1 1.2 0.0 0.7 144 145 146 147 148 149 2.88595 2.90714 2.93350 2.98820 3.00279 3.52223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.4 0.0 0.2 0.0 1.2 8.4 0 P pz 25.5 0.0 5.8 0.0 9.0 6.2 0 P px 0.3 21.5 10.6 0.1 6.9 2.1 0 P py 0.3 18.3 12.5 0.1 8.1 2.4 0 P dz2 2.2 0.0 4.8 0.0 0.1 0.1 0 P dxz 0.0 0.0 0.2 0.0 0.1 0.1 0 P dyz 0.0 0.0 0.2 0.0 0.1 0.2 0 P dx2y2 0.0 7.0 0.0 0.1 0.0 0.0 0 P dxy 0.2 0.0 0.2 0.0 0.1 0.1 0 P f0 1.9 0.0 3.3 0.0 0.0 0.4 0 P f+1 0.0 2.2 0.0 0.0 0.1 0.2 0 P f-1 0.0 1.8 0.0 0.0 0.1 0.2 0 P f+2 0.0 0.0 0.0 0.1 0.0 0.0 0 P f-2 0.3 0.0 0.0 0.0 0.6 0.0 0 P f+3 0.4 1.6 1.4 0.0 0.1 0.3 0 P f-3 0.3 2.5 0.9 0.1 0.1 0.2 1 H s 0.6 17.5 6.1 0.1 1.4 12.6 1 H pz 0.2 0.0 0.2 0.1 0.0 0.1 1 H px 0.1 1.1 0.3 0.0 0.0 0.9 1 H py 0.1 0.3 0.1 0.0 0.1 0.0 1 H dz2 0.1 1.0 0.1 0.0 0.2 0.8 1 H dxz 0.1 0.0 0.5 0.1 0.0 1.1 1 H dyz 0.0 0.0 0.0 0.0 0.2 0.1 1 H dx2y2 0.1 1.2 1.2 0.0 0.6 3.5 1 H dxy 0.0 0.4 0.1 0.1 0.1 0.6 2 H s 0.6 17.3 6.2 0.1 1.4 12.5 2 H pz 0.2 0.0 0.2 0.1 0.0 0.1 2 H px 0.1 0.4 0.1 0.0 0.1 0.0 2 H py 0.1 1.1 0.3 0.0 0.0 0.9 2 H dz2 0.1 1.0 0.1 0.0 0.2 0.8 2 H dxz 0.0 0.0 0.0 0.0 0.2 0.1 2 H dyz 0.1 0.0 0.4 0.1 0.0 1.0 2 H dx2y2 0.1 1.4 1.1 0.0 0.6 3.0 2 H dxy 0.0 0.2 0.2 0.1 0.0 1.1 3 H s 10.7 0.0 12.9 0.0 1.7 19.6 3 H pz 0.5 0.0 0.9 0.0 0.1 1.2 3 H px 0.0 0.4 0.2 0.0 0.0 0.0 3 H py 0.0 0.4 0.3 0.0 0.0 0.0 3 H dz2 2.0 0.0 1.3 0.0 0.7 5.8 3 H dxz 0.1 0.4 0.0 0.0 0.1 1.3 3 H dyz 0.1 0.4 0.0 0.0 0.1 1.5 3 H dx2y2 0.0 0.3 0.0 0.0 0.0 0.0 3 H dxy 0.0 0.0 0.0 0.0 0.1 0.4 4 H s 1.6 0.0 0.9 0.0 0.8 1.1 4 H pz 1.7 0.0 0.6 0.0 8.7 0.5 4 H px 1.8 0.0 0.8 9.0 0.1 1.1 4 H py 2.1 0.0 1.0 7.6 0.1 1.2 4 H dz2 6.5 0.0 3.3 0.0 0.5 0.0 4 H dxz 0.4 0.0 0.2 1.0 4.9 0.2 4 H dyz 0.5 0.0 0.2 0.8 5.8 0.2 4 H dx2y2 0.0 0.0 0.0 14.8 0.0 0.0 4 H dxy 2.5 0.0 1.0 0.1 1.3 1.3 5 O s 3.6 0.0 1.6 0.0 1.3 0.1 5 O pz 0.8 0.0 0.3 0.0 3.9 0.1 5 O px 1.8 0.0 1.1 1.1 0.4 0.0 5 O py 2.1 0.0 1.3 0.9 0.5 0.0 5 O dz2 3.1 0.0 2.7 0.0 1.8 0.1 5 O dxz 3.8 0.0 2.1 5.7 2.2 0.2 5 O dyz 4.5 0.0 2.4 4.9 2.5 0.2 5 O dx2y2 0.0 0.1 0.0 12.9 0.0 0.0 5 O dxy 0.4 0.0 0.1 0.1 0.7 0.2 5 O f0 0.0 0.0 0.0 0.0 2.0 0.0 5 O f+1 0.0 0.0 0.1 4.1 6.0 0.0 5 O f-1 0.0 0.0 0.2 3.4 6.9 0.1 5 O f+2 0.0 0.1 0.0 6.3 0.0 0.0 5 O f-2 0.9 0.0 0.0 0.0 0.2 0.3 5 O f+3 1.6 0.0 0.7 3.8 0.3 0.2 5 O f-3 0.9 0.0 0.4 6.2 0.2 0.1 6 H s 1.1 0.0 0.5 0.0 8.5 1.0 6 H pz 0.5 0.0 0.3 0.0 1.6 0.3 6 H px 0.7 0.0 0.5 4.1 0.5 0.1 6 H py 0.8 0.0 0.6 3.4 0.6 0.1 6 H dz2 1.4 0.0 0.6 0.0 2.4 0.2 6 H dxz 3.0 0.0 1.6 4.2 0.1 0.1 6 H dyz 3.6 0.0 1.9 3.6 0.1 0.2 6 H dx2y2 0.0 0.0 0.0 0.5 0.0 0.0 6 H dxy 0.1 0.0 0.0 0.0 0.5 0.3 150 151 152 153 154 155 3.57539 3.59009 3.73204 3.90487 3.90646 3.92050 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 0.1 0.5 0.0 0.0 0.0 0 P pz 0.0 15.4 0.1 0.0 0.0 0.2 0 P px 15.8 6.0 0.2 0.0 0.0 0.0 0 P py 13.4 7.1 0.2 0.0 0.0 0.0 0 P dz2 0.0 3.7 0.0 0.0 0.0 0.2 0 P dyz 0.1 0.0 0.1 0.1 0.0 0.0 0 P dx2y2 3.8 0.0 0.0 0.1 0.0 0.0 0 P dxy 0.0 0.2 0.1 0.0 0.0 0.2 1 H s 17.7 7.4 0.6 0.0 0.0 0.0 1 H pz 0.1 0.1 0.0 0.1 0.1 0.0 1 H px 0.5 0.2 0.0 0.0 0.0 0.0 1 H py 0.1 0.0 0.0 0.0 0.2 0.0 1 H dz2 0.6 6.7 0.0 0.3 15.8 4.3 1 H dxz 0.0 0.9 0.1 0.1 5.5 0.1 1 H dyz 0.0 0.0 0.6 47.2 0.3 13.0 1 H dx2y2 10.3 0.8 0.3 0.1 5.2 1.9 1 H dxy 0.9 0.6 0.1 0.0 6.4 1.1 2 H s 17.6 7.5 0.6 0.0 0.0 0.0 2 H pz 0.1 0.1 0.0 0.1 0.1 0.0 2 H px 0.1 0.1 0.0 0.0 0.2 0.0 2 H py 0.5 0.2 0.0 0.0 0.0 0.0 2 H dz2 0.6 6.7 0.0 0.3 15.8 4.4 2 H dxz 0.0 0.0 0.6 47.2 0.5 12.9 2 H dyz 0.0 0.9 0.1 0.1 5.3 0.3 2 H dx2y2 11.0 0.6 0.2 0.1 7.0 1.4 2 H dxy 0.2 0.8 0.2 0.0 4.6 1.6 3 H s 0.0 19.1 0.4 0.0 0.0 0.0 3 H pz 0.0 0.5 0.0 0.0 0.0 0.0 3 H px 0.1 0.1 0.0 0.0 0.2 0.0 3 H py 0.0 0.1 0.0 0.0 0.1 0.0 3 H dz2 0.0 12.2 0.2 0.0 0.0 0.0 3 H dxz 0.8 0.1 0.1 1.2 3.9 0.1 3 H dyz 0.6 0.1 0.2 1.0 3.3 0.1 3 H dx2y2 4.2 0.0 0.0 0.2 25.2 0.3 3 H dxy 0.0 0.1 0.0 0.0 0.2 56.4 4 H s 0.0 0.0 2.6 0.0 0.0 0.0 4 H pz 0.0 0.0 2.8 0.0 0.0 0.1 4 H px 0.1 0.2 0.8 0.1 0.0 0.0 4 H py 0.1 0.2 0.9 0.0 0.0 0.0 4 H dz2 0.0 0.1 0.6 0.0 0.0 0.0 4 H dxz 0.0 0.0 1.4 0.0 0.0 0.0 4 H dyz 0.0 0.0 1.7 0.0 0.0 0.0 4 H dx2y2 0.0 0.0 0.0 0.5 0.0 0.0 4 H dxy 0.0 0.3 4.0 0.0 0.0 0.0 5 O s 0.0 0.0 0.4 0.0 0.0 0.0 5 O pz 0.0 0.0 0.7 0.0 0.0 0.0 5 O px 0.1 0.0 0.1 0.3 0.0 0.0 5 O py 0.1 0.0 0.1 0.3 0.0 0.0 5 O dz2 0.0 0.0 6.7 0.0 0.0 0.0 5 O dxz 0.0 0.0 0.2 0.0 0.0 0.0 5 O dyz 0.0 0.0 0.3 0.0 0.0 0.0 5 O dxy 0.0 0.1 0.3 0.0 0.0 0.0 5 O f0 0.0 0.0 6.6 0.0 0.0 0.0 5 O f+1 0.0 0.0 0.8 0.0 0.0 0.0 5 O f-1 0.0 0.0 1.0 0.0 0.0 0.0 5 O f-2 0.0 0.0 0.6 0.0 0.0 0.0 5 O f+3 0.0 0.1 0.4 0.0 0.0 0.0 5 O f-3 0.0 0.0 0.3 0.0 0.0 0.0 6 H s 0.0 0.0 24.4 0.0 0.0 0.1 6 H pz 0.0 0.0 17.5 0.0 0.0 0.1 6 H px 0.0 0.1 0.2 0.0 0.0 0.0 6 H py 0.0 0.1 0.2 0.0 0.0 0.0 6 H dz2 0.0 0.0 9.9 0.0 0.0 0.1 6 H dxz 0.0 0.0 0.2 0.2 0.0 0.0 6 H dyz 0.0 0.0 0.3 0.2 0.0 0.0 6 H dxy 0.0 0.0 8.0 0.0 0.0 0.3 156 157 158 159 160 161 3.92375 3.98184 4.00516 4.06114 4.12436 4.12744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 1.2 0.0 0.1 0.0 0.0 0.0 0 P pz 0.0 0.0 1.1 0.0 0.0 0.7 0 P px 0.0 0.9 0.4 0.0 0.6 0.2 0 P py 0.0 0.8 0.4 0.0 0.5 0.2 0 P dz2 0.0 0.0 0.6 0.0 0.0 0.0 0 P dxz 0.2 0.5 0.1 0.0 0.2 0.1 0 P dyz 0.2 0.4 0.1 0.0 0.2 0.1 0 P dx2y2 0.0 0.7 0.0 0.0 0.0 0.0 0 P dxy 0.1 0.0 1.0 0.0 0.0 0.2 0 P f0 0.0 0.0 0.1 0.0 0.0 2.3 0 P f+1 0.0 0.0 0.0 0.0 0.1 0.5 0 P f-1 0.0 0.0 0.0 0.0 0.1 0.6 0 P f+2 0.0 0.0 0.0 0.0 0.8 0.0 0 P f-2 0.3 0.0 0.0 0.0 0.0 0.0 0 P f+3 0.0 0.0 0.1 0.0 0.9 0.0 0 P f-3 0.0 0.0 0.0 0.0 1.4 0.0 1 H s 0.4 0.5 0.4 0.0 0.6 0.2 1 H pz 0.1 0.2 0.1 0.1 0.3 0.5 1 H px 0.0 0.1 0.0 0.0 1.7 0.5 1 H py 0.0 0.1 0.3 0.2 0.2 0.4 1 H dz2 1.9 11.7 14.6 0.2 0.9 2.7 1 H dxz 0.0 7.9 0.7 0.8 2.3 25.3 1 H dyz 2.3 0.7 2.5 0.2 0.5 0.3 1 H dx2y2 0.0 0.6 11.4 0.0 0.5 0.5 1 H dxy 0.0 3.1 3.7 0.5 23.1 2.0 2 H s 0.4 0.5 0.4 0.0 0.6 0.2 2 H pz 0.1 0.2 0.1 0.1 0.3 0.5 2 H px 0.0 0.1 0.3 0.2 0.2 0.5 2 H py 0.0 0.0 0.0 0.0 1.7 0.5 2 H dz2 1.9 11.6 14.7 0.1 0.9 2.7 2 H dxz 2.2 0.3 2.3 0.2 0.7 0.8 2 H dyz 0.0 8.2 0.9 0.8 2.1 24.8 2 H dx2y2 0.0 1.0 9.2 0.0 0.0 0.2 2 H dxy 0.0 2.7 5.8 0.5 23.7 2.1 3 H s 0.5 0.0 0.7 0.0 0.0 1.0 3 H pz 0.0 0.0 0.0 0.0 0.0 2.5 3 H px 0.1 0.1 0.4 0.1 0.6 0.1 3 H py 0.2 0.0 0.4 0.1 0.5 0.2 3 H dz2 0.3 0.0 0.3 0.0 0.0 0.7 3 H dxz 1.8 1.9 6.0 0.1 14.0 10.9 3 H dyz 2.1 1.6 7.0 0.1 11.9 12.9 3 H dx2y2 0.0 39.3 0.0 0.7 2.4 0.0 3 H dxy 0.5 0.2 6.8 0.0 0.0 1.3 4 H s 19.3 0.0 1.7 0.0 0.0 0.1 4 H pz 1.5 0.0 0.2 0.0 0.0 0.0 4 H px 7.4 0.1 0.4 2.1 0.0 0.0 4 H py 8.8 0.1 0.4 1.8 0.0 0.0 4 H dz2 0.6 0.0 0.3 0.0 0.0 0.1 4 H dxz 2.2 1.0 0.3 19.1 0.2 0.0 4 H dyz 2.5 0.8 0.3 16.2 0.2 0.0 4 H dx2y2 0.1 0.2 0.0 5.8 1.3 0.0 4 H dxy 11.4 0.0 0.2 0.0 0.0 0.0 5 O s 1.1 0.0 0.1 0.0 0.0 0.0 5 O pz 0.5 0.0 0.0 0.0 0.0 0.0 5 O px 0.5 0.2 0.0 0.0 1.3 0.0 5 O py 0.6 0.1 0.0 0.0 1.1 0.0 5 O dz2 0.1 0.0 0.0 0.0 0.0 0.0 5 O dxz 0.9 0.0 0.1 0.3 0.0 0.0 5 O dyz 1.1 0.0 0.2 0.3 0.0 0.0 5 O dx2y2 0.0 0.0 0.0 0.3 0.1 0.0 5 O dxy 2.8 0.0 0.1 0.0 0.0 0.0 5 O f0 3.7 0.0 0.5 0.0 0.0 0.0 5 O f+1 0.1 0.0 0.1 0.4 0.0 0.0 5 O f-1 0.1 0.0 0.1 0.3 0.0 0.0 5 O f+2 0.0 0.0 0.0 0.4 0.0 0.0 5 O f-2 2.2 0.0 0.2 0.0 0.0 0.0 5 O f+3 1.7 0.0 0.0 0.1 0.0 0.0 5 O f-3 1.0 0.0 0.0 0.2 0.0 0.0 6 H s 2.7 0.0 0.1 0.0 0.0 0.0 6 H pz 1.2 0.0 0.0 0.0 0.0 0.0 6 H px 0.9 0.1 0.6 2.8 0.1 0.1 6 H py 1.1 0.1 0.7 2.4 0.1 0.1 6 H dz2 3.6 0.0 0.1 0.0 0.0 0.0 6 H dxz 1.2 0.1 0.1 0.2 0.5 0.0 6 H dyz 1.3 0.1 0.2 0.2 0.4 0.0 6 H dx2y2 0.0 1.0 0.0 41.2 0.1 0.0 6 H dxy 0.7 0.0 0.0 0.3 0.0 0.0 162 163 164 165 166 167 4.18914 4.19845 4.20970 4.23074 4.29012 4.30917 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.1 0.0 0.0 0.0 0.0 0.4 0 P pz 0.0 0.0 0.0 0.2 0.0 0.6 0 P px 0.1 0.0 0.1 0.0 0.0 0.6 0 P py 0.1 0.0 0.1 0.0 0.0 0.7 0 P dxz 0.0 0.0 0.1 0.0 0.0 0.6 0 P dyz 0.0 0.0 0.1 0.0 0.0 0.7 0 P dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 0 P dxy 0.0 0.0 0.0 0.1 0.0 0.3 0 P f+1 0.0 1.2 0.0 0.0 0.0 0.0 0 P f-1 0.1 1.0 0.0 0.0 0.0 0.0 0 P f+2 0.0 2.2 0.1 0.0 0.0 0.0 0 P f-2 3.6 0.0 0.0 0.5 0.0 0.0 0 P f+3 0.0 0.6 0.1 0.0 0.0 0.0 0 P f-3 0.0 1.0 0.2 0.0 0.0 0.0 1 H s 0.1 0.0 0.1 0.0 0.0 1.0 1 H pz 0.0 0.3 0.6 0.1 0.7 3.8 1 H px 0.0 0.0 0.2 0.1 0.0 10.9 1 H py 0.0 0.7 0.6 0.2 0.0 2.5 1 H dz2 0.1 7.8 0.2 0.0 0.0 0.0 1 H dxz 0.3 8.7 0.2 0.0 0.0 6.2 1 H dyz 26.6 0.0 0.4 2.2 0.0 0.1 1 H dx2y2 0.0 2.4 0.5 0.1 0.1 0.2 1 H dxy 0.2 8.7 2.7 0.0 0.0 5.2 2 H s 0.1 0.0 0.1 0.0 0.0 1.0 2 H pz 0.0 0.3 0.6 0.1 0.7 3.8 2 H px 0.0 0.7 0.5 0.2 0.0 3.4 2 H py 0.0 0.0 0.2 0.0 0.0 10.1 2 H dz2 0.2 7.8 0.2 0.0 0.0 0.0 2 H dxz 26.0 0.2 0.4 2.3 0.0 0.3 2 H dyz 1.0 8.5 0.2 0.0 0.0 6.1 2 H dx2y2 0.0 1.1 0.2 0.1 0.1 0.0 2 H dxy 0.2 9.9 3.0 0.0 0.0 5.3 3 H s 0.1 0.0 0.0 0.1 0.0 0.9 3 H pz 0.0 0.0 0.0 0.0 0.3 8.1 3 H px 0.0 0.3 0.1 0.0 0.1 5.1 3 H py 0.0 0.3 0.1 0.1 0.1 5.9 3 H dz2 0.0 0.0 0.0 0.0 0.0 0.2 3 H dxz 0.6 13.4 0.0 0.4 0.3 6.1 3 H dyz 0.7 11.5 0.0 0.5 0.4 7.1 3 H dx2y2 0.2 7.5 0.3 0.0 0.0 0.0 3 H dxy 25.8 0.0 0.0 3.8 0.0 0.4 4 H s 0.7 0.0 0.0 1.3 0.5 0.2 4 H pz 0.3 0.0 0.0 1.0 1.2 0.1 4 H px 0.1 0.0 0.2 0.1 0.7 0.0 4 H py 0.1 0.0 0.2 0.1 0.8 0.0 4 H dz2 3.0 0.0 0.0 16.4 29.5 0.2 4 H dxz 0.4 0.0 0.1 6.3 0.6 0.1 4 H dyz 0.5 0.0 0.1 7.8 0.8 0.1 4 H dx2y2 0.0 0.8 23.2 0.1 0.0 0.0 4 H dxy 4.5 0.0 0.2 12.4 2.8 0.1 5 O s 0.1 0.0 0.0 0.3 0.1 0.0 5 O pz 0.0 0.0 0.0 0.3 1.6 0.0 5 O px 0.1 0.9 20.9 0.2 0.3 0.0 5 O py 0.1 0.8 17.7 0.3 0.3 0.0 5 O dz2 0.1 0.0 0.0 1.1 0.1 0.0 5 O dxz 0.0 0.0 0.2 0.5 0.1 0.0 5 O dyz 0.0 0.0 0.2 0.6 0.1 0.0 5 O dx2y2 0.0 0.0 0.6 0.0 0.0 0.0 5 O dxy 0.5 0.0 0.0 0.9 0.1 0.0 5 O f0 0.1 0.0 0.0 2.2 0.1 0.0 5 O f+1 0.0 0.0 0.2 0.2 0.6 0.0 5 O f-1 0.0 0.0 0.1 0.2 0.7 0.0 5 O f+2 0.0 0.0 0.8 0.0 0.0 0.0 5 O f-2 0.0 0.0 0.0 2.7 1.7 0.0 5 O f+3 0.3 0.0 0.0 0.2 0.1 0.0 5 O f-3 0.2 0.0 0.0 0.1 0.1 0.0 6 H s 0.0 0.0 0.0 0.7 1.1 0.0 6 H pz 0.0 0.0 0.0 1.0 4.7 0.1 6 H px 0.0 0.0 0.2 0.1 0.5 0.1 6 H py 0.0 0.0 0.1 0.1 0.5 0.2 6 H dz2 0.0 0.0 0.0 0.4 1.8 0.0 6 H dxz 0.0 0.3 7.8 0.9 1.0 0.0 6 H dyz 0.0 0.2 6.5 1.1 1.1 0.0 6 H dx2y2 0.0 0.6 8.1 0.2 0.3 0.0 6 H dxy 2.4 0.0 0.1 28.9 42.9 0.5 168 169 170 171 172 173 4.32052 4.39088 4.40488 4.41803 4.45549 4.45561 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P pz 0.0 0.0 0.2 0.0 0.0 0.0 0 P px 0.0 0.1 0.0 0.1 0.0 0.1 0 P dz2 0.0 0.0 0.2 0.0 0.2 0.0 0 P dxz 0.0 1.2 0.4 1.0 0.1 0.0 0 P dyz 0.0 1.1 0.5 0.8 0.0 0.1 0 P dx2y2 0.0 0.1 0.0 0.1 0.0 0.2 0 P dxy 0.0 0.0 2.0 0.0 0.4 0.1 0 P f+1 0.0 0.3 0.6 0.3 0.2 0.0 0 P f-1 0.0 0.2 0.7 0.3 0.1 0.1 0 P f+2 0.0 1.0 0.0 0.8 0.0 0.0 0 P f+3 0.0 0.0 0.5 0.0 0.1 0.1 0 P f-3 0.0 0.0 0.3 0.1 0.1 0.0 1 H s 0.0 0.1 0.1 0.1 0.0 0.1 1 H pz 0.1 2.0 10.8 2.2 1.5 1.4 1 H px 0.0 0.7 0.6 0.3 0.2 0.9 1 H py 0.1 2.5 8.3 0.5 1.8 0.1 1 H dz2 0.0 0.8 2.6 1.3 0.9 0.1 1 H dxz 0.0 5.4 0.2 3.8 0.1 0.3 1 H dx2y2 0.0 0.0 1.6 0.0 0.2 0.3 1 H dxy 0.0 0.5 6.3 0.3 1.9 0.3 2 H s 0.0 0.1 0.1 0.1 0.1 0.0 2 H pz 0.1 1.9 10.9 2.1 2.8 0.0 2 H px 0.1 2.2 8.7 0.3 0.6 1.3 2 H py 0.0 0.9 0.3 0.4 0.9 0.2 2 H dz2 0.0 0.8 2.6 1.3 0.2 0.8 2 H dyz 0.0 5.4 0.3 3.8 0.0 0.4 2 H dx2y2 0.0 0.0 2.6 0.0 0.8 0.0 2 H dxy 0.0 0.5 5.2 0.3 1.5 0.4 3 H s 0.0 0.0 0.2 0.0 0.1 0.0 3 H pz 0.0 0.0 1.3 0.0 0.6 0.1 3 H px 0.0 9.9 0.3 6.0 0.0 2.7 3 H py 0.0 8.5 0.3 5.2 1.5 1.0 3 H dz2 0.0 0.0 2.2 0.0 0.3 0.0 3 H dxz 0.0 1.9 3.2 1.6 0.7 0.1 3 H dyz 0.0 1.6 3.9 1.3 0.2 0.6 3 H dx2y2 0.0 4.4 0.0 4.4 0.1 0.8 3 H dxy 0.0 0.0 0.1 0.0 0.3 0.0 4 H pz 0.0 0.0 4.9 0.0 28.9 4.9 4 H px 4.7 6.3 0.1 0.1 13.6 20.8 4 H py 4.0 5.4 0.1 0.1 0.2 30.1 4 H dz2 0.0 0.0 0.0 0.0 3.1 0.5 4 H dxz 14.2 2.9 1.1 8.1 2.1 0.0 4 H dyz 11.9 2.4 1.4 6.8 1.4 1.1 4 H dx2y2 0.7 0.5 0.0 0.0 0.5 3.6 4 H dxy 0.0 0.0 0.7 0.0 0.4 0.0 5 O s 0.0 0.0 0.2 0.0 0.3 0.1 5 O pz 0.0 0.0 0.3 0.0 0.7 0.1 5 O px 2.2 0.0 0.2 1.6 0.8 2.4 5 O py 1.9 0.0 0.2 1.4 1.1 1.9 5 O dz2 0.0 0.0 0.1 0.0 0.3 0.1 5 O dxz 0.2 0.1 0.1 0.3 0.3 0.3 5 O dyz 0.2 0.1 0.2 0.3 0.7 0.0 5 O dx2y2 1.0 0.1 0.0 0.3 0.1 0.7 5 O f+1 1.1 0.5 0.0 0.7 0.1 0.2 5 O f-1 1.0 0.4 0.1 0.6 0.2 0.1 5 O f+2 4.8 0.6 0.0 0.7 0.1 0.4 5 O f-2 0.0 0.0 0.0 0.0 0.2 0.0 5 O f+3 0.3 0.1 0.1 0.1 0.0 1.4 5 O f-3 0.5 0.1 0.0 0.1 0.6 1.6 6 H s 0.0 0.0 0.1 0.0 0.4 0.1 6 H pz 0.0 0.0 0.1 0.0 0.5 0.1 6 H px 8.9 12.0 3.8 20.0 8.5 0.1 6 H py 7.5 10.1 4.7 16.8 4.9 4.7 6 H dz2 0.0 0.0 0.0 0.0 0.3 0.1 6 H dxz 3.0 2.2 1.4 1.4 2.8 2.7 6 H dyz 2.6 1.9 1.7 1.2 6.2 0.0 6 H dx2y2 28.5 0.0 0.0 0.6 1.5 8.5 6 H dxy 0.2 0.0 0.2 0.0 0.1 0.2 174 175 176 177 178 179 4.47479 4.52715 4.53350 4.56113 4.60459 4.65001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.9 0.0 0.0 0.0 0.0 0.0 0 P pz 1.1 0.7 0.0 0.0 0.3 0.0 0 P px 0.8 0.3 0.0 0.6 0.1 0.9 0 P py 0.9 0.3 0.0 0.5 0.2 0.7 0 P dz2 0.0 0.4 0.0 0.0 2.3 0.0 0 P dxz 0.8 0.3 0.1 0.9 0.1 0.0 0 P dyz 1.0 0.3 0.1 0.7 0.1 0.0 0 P dx2y2 0.0 0.0 0.0 1.8 0.0 12.2 0 P dxy 0.5 1.7 0.0 0.0 0.4 0.1 0 P f0 1.1 0.1 0.0 0.0 0.4 0.0 0 P f+1 0.7 0.4 0.0 0.7 0.0 0.3 0 P f-1 0.8 0.5 0.0 0.6 0.0 0.3 0 P f+2 0.0 0.0 0.6 0.6 0.0 0.2 0 P f+3 1.0 0.9 0.1 0.1 0.1 0.7 0 P f-3 0.6 0.6 0.1 0.1 0.1 1.0 1 H s 0.8 0.1 0.0 0.5 0.0 1.7 1 H pz 0.7 12.7 18.7 2.9 1.4 1.4 1 H px 11.1 1.4 0.1 5.8 0.3 21.5 1 H py 1.5 1.9 10.7 24.9 1.0 6.1 1 H dz2 2.4 0.5 0.0 1.4 0.1 1.0 1 H dxz 2.4 0.9 0.7 2.5 0.1 0.2 1 H dx2y2 6.3 1.8 0.2 0.7 1.4 7.9 1 H dxy 1.7 6.2 0.2 0.3 1.0 0.1 2 H s 0.8 0.1 0.0 0.5 0.0 1.6 2 H pz 0.7 12.5 18.9 3.1 1.5 1.3 2 H px 0.9 1.6 10.8 23.1 0.9 7.9 2 H py 11.6 1.6 0.0 7.8 0.3 19.2 2 H dz2 2.4 0.5 0.1 1.4 0.1 1.0 2 H dxz 0.1 0.0 0.0 0.0 0.0 0.0 2 H dyz 2.4 0.9 0.7 2.5 0.1 0.2 2 H dx2y2 7.2 2.8 0.2 0.6 1.9 7.3 2 H dxy 0.8 5.1 0.3 0.3 0.6 0.6 3 H s 1.0 0.2 0.0 0.0 0.2 0.0 3 H pz 16.0 5.4 0.0 0.0 3.0 0.0 3 H px 2.1 15.3 18.6 1.5 1.1 1.6 3 H py 2.5 17.7 16.1 1.3 1.2 1.3 3 H dz2 11.5 0.9 0.0 0.0 3.5 0.0 3 H dxz 0.8 0.6 0.2 4.1 0.1 0.0 3 H dyz 0.9 0.7 0.1 3.5 0.1 0.0 3 H dx2y2 0.0 0.0 1.1 1.3 0.0 1.0 3 H dxy 0.2 0.0 0.0 0.0 0.0 0.0 4 H s 0.0 0.0 0.0 0.0 1.2 0.0 4 H pz 0.1 0.1 0.0 0.0 10.5 0.0 4 H px 0.1 0.0 0.3 0.1 5.9 0.1 4 H py 0.1 0.0 0.3 0.1 7.1 0.1 4 H dz2 0.0 0.4 0.0 0.0 2.1 0.0 4 H dxz 0.0 0.1 0.0 0.6 0.3 0.1 4 H dyz 0.0 0.1 0.0 0.5 0.3 0.1 4 H dx2y2 0.0 0.0 0.0 0.1 0.0 0.1 5 O pz 0.0 0.0 0.0 0.0 3.3 0.0 5 O px 0.0 0.0 0.1 0.6 0.4 0.1 5 O py 0.0 0.0 0.1 0.5 0.4 0.1 5 O dz2 0.0 0.0 0.0 0.0 0.3 0.0 5 O dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 5 O f0 0.0 0.0 0.0 0.0 0.2 0.0 5 O f+1 0.0 0.0 0.0 0.0 2.4 0.0 5 O f-1 0.0 0.0 0.0 0.0 2.8 0.0 5 O f-2 0.0 0.0 0.0 0.0 0.7 0.0 6 H s 0.0 0.0 0.0 0.0 0.8 0.0 6 H pz 0.0 0.0 0.0 0.0 2.7 0.0 6 H px 0.0 0.1 0.0 0.2 15.4 0.0 6 H py 0.0 0.1 0.0 0.2 18.2 0.0 6 H dz2 0.0 0.1 0.0 0.0 0.2 0.0 6 H dxz 0.0 0.1 0.0 0.1 0.2 0.0 6 H dyz 0.0 0.2 0.0 0.1 0.2 0.0 6 H dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 6 H dxy 0.0 0.3 0.0 0.0 0.3 0.0 180 181 182 183 184 185 4.65463 4.70427 4.78525 4.84089 4.84831 4.93570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 0.6 0.1 0.0 1.5 13.4 0 P pz 0.8 1.1 0.1 0.0 0.7 1.1 0 P px 0.2 0.9 0.0 0.6 0.3 0.5 0 P py 0.2 1.1 0.1 0.5 0.3 0.6 0 P dz2 10.9 0.0 0.0 0.0 0.1 0.0 0 P dxz 0.1 1.3 0.0 2.9 0.5 0.5 0 P dyz 0.1 1.5 0.0 2.5 0.6 0.6 0 P dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 0 P dxy 0.1 1.2 0.0 0.0 3.7 0.1 0 P f0 1.4 0.1 0.0 0.0 0.0 0.5 0 P f+1 0.1 0.0 0.0 0.3 0.3 0.4 0 P f-1 0.2 0.1 0.0 0.2 0.3 0.5 0 P f+2 0.0 0.0 0.0 1.0 0.0 0.0 0 P f+3 0.2 0.1 0.0 0.1 0.6 0.3 0 P f-3 0.1 0.0 0.0 0.1 0.4 0.2 1 H s 0.6 0.1 0.0 0.0 0.3 4.6 1 H pz 1.7 9.2 0.0 19.6 2.9 0.4 1 H px 8.2 0.5 0.2 1.1 0.2 5.4 1 H py 0.1 10.4 0.0 0.9 18.2 1.8 1 H dz2 2.3 0.3 0.0 0.8 1.0 1.6 1 H dxz 0.0 3.7 0.0 5.8 0.6 1.9 1 H dyz 0.0 0.1 0.0 0.3 0.0 0.0 1 H dx2y2 0.4 0.8 0.1 0.2 0.1 6.6 1 H dxy 0.1 3.5 0.0 0.0 7.2 0.1 2 H s 0.6 0.1 0.0 0.0 0.3 4.6 2 H pz 1.7 9.2 0.0 19.5 3.0 0.3 2 H px 0.0 10.0 0.0 0.8 18.4 1.4 2 H py 8.8 1.0 0.2 1.2 0.0 5.8 2 H dz2 2.3 0.3 0.0 0.8 1.0 1.6 2 H dxz 0.0 0.2 0.0 0.1 0.1 0.1 2 H dyz 0.0 3.6 0.0 5.9 0.7 1.9 2 H dx2y2 0.4 1.4 0.1 0.2 0.1 6.3 2 H dxy 0.1 2.9 0.0 0.0 7.2 0.4 3 H s 2.6 0.1 0.0 0.0 0.7 4.7 3 H pz 26.5 0.9 0.0 0.0 4.5 5.3 3 H px 2.2 9.7 0.0 11.5 5.2 1.7 3 H py 2.6 11.3 0.0 9.8 6.2 2.0 3 H dz2 8.1 3.1 0.0 0.0 4.3 5.7 3 H dxz 0.7 2.5 0.0 4.5 0.9 3.4 3 H dyz 0.8 2.9 0.0 3.8 1.1 3.9 3 H dx2y2 0.0 0.0 0.0 2.1 0.0 0.0 3 H dxy 0.1 0.4 0.1 0.0 0.2 0.0 4 H s 0.2 0.5 0.7 0.0 0.1 0.2 4 H pz 2.8 0.7 1.8 0.0 0.6 1.2 4 H px 1.0 0.0 4.2 0.2 0.0 1.1 4 H py 1.2 0.1 4.9 0.2 0.0 1.2 4 H dz2 0.4 0.1 6.3 0.0 0.2 0.6 4 H dxz 0.1 0.0 0.5 0.1 0.1 0.0 4 H dyz 0.1 0.1 0.6 0.0 0.1 0.0 4 H dx2y2 0.0 0.0 0.0 0.4 0.0 0.0 4 H dxy 0.0 0.1 0.0 0.0 0.2 0.6 5 O s 0.0 0.1 6.0 0.0 0.0 0.2 5 O pz 0.6 0.0 18.4 0.0 0.2 0.5 5 O px 0.0 0.0 5.5 0.4 0.2 1.0 5 O py 0.0 0.1 6.5 0.4 0.3 1.2 5 O dz2 0.1 0.0 1.1 0.0 0.2 0.1 5 O dxz 0.0 0.0 0.1 0.1 0.0 0.1 5 O dyz 0.0 0.0 0.2 0.1 0.0 0.1 5 O dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 5 O dxy 0.0 0.1 1.1 0.0 0.0 0.3 5 O f0 0.1 0.0 1.3 0.0 0.0 0.0 5 O f+1 0.5 0.1 0.2 0.0 0.1 0.0 5 O f-1 0.6 0.1 0.2 0.0 0.1 0.0 5 O f-2 0.1 0.1 0.1 0.0 0.1 0.0 5 O f+3 0.0 0.0 0.6 0.0 0.0 0.0 5 O f-3 0.0 0.0 0.4 0.0 0.0 0.0 6 H s 0.2 0.0 1.7 0.0 0.1 0.0 6 H pz 0.6 0.0 31.4 0.0 0.0 0.0 6 H px 2.5 0.6 1.5 0.0 1.2 0.1 6 H py 3.0 0.7 1.7 0.0 1.4 0.1 6 H dz2 0.1 0.2 1.1 0.0 0.2 0.3 6 H dxz 0.1 0.0 0.1 0.3 0.2 0.4 6 H dyz 0.1 0.0 0.1 0.3 0.2 0.4 6 H dxy 0.1 0.0 0.3 0.0 0.1 0.0 186 187 188 189 190 191 4.97853 5.16320 5.19218 5.21868 5.22871 5.32412 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 1.3 0.0 0.1 0.0 0.0 0.0 0 P pz 0.2 0.0 0.3 0.0 2.0 0.0 0 P px 0.1 0.2 0.1 2.1 0.7 0.0 0 P py 0.1 0.1 0.2 1.8 0.8 0.0 0 P dz2 0.0 0.0 2.0 0.0 10.5 0.2 0 P dxz 0.0 0.0 0.0 0.3 0.1 0.0 0 P dyz 0.0 0.0 0.0 0.2 0.1 0.0 0 P dx2y2 0.0 0.8 0.0 11.1 0.0 0.0 0 P dxy 0.1 0.0 0.1 0.1 0.1 0.0 0 P f0 0.0 0.0 0.1 0.0 0.4 0.0 0 P f+1 0.0 0.0 0.0 0.3 0.0 0.0 0 P f-1 0.0 0.0 0.0 0.2 0.0 0.0 0 P f+3 0.0 0.0 0.0 0.1 0.2 0.0 0 P f-3 0.0 0.0 0.0 0.2 0.1 0.0 1 H s 0.5 0.6 0.7 8.4 2.8 0.0 1 H pz 0.2 0.0 0.2 0.5 0.3 0.0 1 H px 0.4 1.3 1.0 14.4 4.5 0.0 1 H py 0.4 0.0 0.1 0.6 0.0 0.0 1 H dz2 0.2 0.2 0.4 2.4 2.0 0.0 1 H dxz 0.1 0.0 0.0 0.3 0.3 0.0 1 H dx2y2 0.6 0.9 0.7 10.4 2.3 0.0 1 H dxy 0.2 0.0 0.2 0.1 0.5 0.0 2 H s 0.5 0.6 0.7 8.3 2.9 0.0 2 H pz 0.2 0.0 0.2 0.5 0.3 0.0 2 H px 0.4 0.1 0.1 1.1 0.1 0.0 2 H py 0.3 1.2 1.0 13.8 4.6 0.0 2 H dz2 0.2 0.2 0.4 2.4 2.1 0.0 2 H dyz 0.1 0.0 0.0 0.3 0.3 0.0 2 H dx2y2 0.5 0.9 0.6 10.4 2.0 0.0 2 H dxy 0.3 0.0 0.3 0.0 0.9 0.0 3 H s 0.5 0.0 1.5 0.0 9.7 0.2 3 H pz 0.7 0.0 3.2 0.0 14.8 0.2 3 H px 0.0 0.0 0.2 0.1 0.9 0.0 3 H py 0.0 0.0 0.2 0.1 1.0 0.0 3 H dz2 1.0 0.0 2.6 0.0 13.8 0.2 3 H dxz 0.2 0.0 0.0 0.6 0.4 0.0 3 H dyz 0.3 0.0 0.0 0.6 0.4 0.0 3 H dx2y2 0.0 0.0 0.0 0.5 0.0 0.0 4 H s 0.7 0.0 3.4 0.0 1.2 6.5 4 H pz 11.7 0.0 5.3 0.0 1.4 5.1 4 H px 2.1 4.0 0.8 0.2 0.3 4.5 4 H py 2.4 3.4 0.9 0.1 0.3 5.3 4 H dz2 4.8 0.0 1.2 0.0 0.1 1.7 4 H dxz 0.8 0.9 8.9 0.0 1.6 1.8 4 H dyz 0.9 0.8 10.4 0.0 1.9 2.1 4 H dx2y2 0.1 24.0 0.0 1.5 0.0 0.1 4 H dxy 9.5 0.2 3.9 0.0 1.6 6.9 5 O s 3.4 0.0 0.0 0.0 0.1 1.9 5 O pz 7.9 0.0 3.0 0.0 0.4 6.9 5 O px 4.5 0.0 0.3 0.1 0.1 2.3 5 O py 5.3 0.0 0.3 0.1 0.1 2.7 5 O dz2 2.6 0.0 4.8 0.0 1.0 7.0 5 O dxz 0.2 5.9 1.0 0.5 0.3 1.3 5 O dyz 0.2 5.1 1.2 0.5 0.4 1.6 5 O dx2y2 0.0 4.3 0.0 0.2 0.0 0.0 5 O dxy 0.8 0.0 1.4 0.0 0.6 3.8 5 O f0 1.0 0.0 0.1 0.0 0.0 0.1 5 O f+1 0.1 3.7 0.4 0.4 0.0 5.5 5 O f-1 0.1 3.1 0.5 0.4 0.0 6.5 5 O f+2 0.0 3.0 0.0 0.1 0.0 0.0 5 O f-2 0.0 0.0 0.3 0.0 0.1 0.4 5 O f+3 0.1 1.6 0.0 0.1 0.1 1.8 5 O f-3 0.0 2.6 0.0 0.1 0.0 1.1 6 H s 1.0 0.0 3.4 0.0 0.8 3.2 6 H pz 2.3 0.0 3.8 0.0 0.9 5.7 6 H px 1.4 3.8 1.1 0.4 0.4 1.6 6 H py 1.6 3.2 1.3 0.3 0.5 1.9 6 H dz2 5.8 0.0 17.8 0.0 2.7 0.7 6 H dxz 8.5 11.8 3.2 1.3 0.4 2.5 6 H dyz 10.1 9.9 3.7 1.1 0.4 2.9 6 H dx2y2 0.0 1.2 0.0 0.1 0.0 0.0 6 H dxy 0.0 0.0 0.1 0.0 0.2 3.2 192 193 194 195 196 197 5.42741 5.53798 5.71144 6.22484 6.42237 6.42687 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.2 0.0 0.0 0.0 0.0 0.0 0 P dz2 0.0 0.0 0.0 0.0 0.0 1.9 0 P dxz 0.1 0.0 0.0 0.1 50.7 21.6 0 P dyz 0.1 0.0 0.0 0.1 43.2 25.3 0 P dx2y2 0.0 0.1 0.0 0.0 0.0 0.3 0 P dxy 0.3 0.0 0.1 0.1 0.0 44.2 0 P f+1 0.0 0.0 0.0 0.0 0.1 0.1 0 P f-1 0.0 0.0 0.0 0.0 0.1 0.1 0 P f+2 0.0 0.0 0.0 0.0 0.2 0.0 0 P f+3 0.0 0.0 0.0 0.0 0.0 0.1 1 H pz 0.0 0.0 0.0 0.0 0.1 0.1 1 H py 0.0 0.0 0.0 0.0 0.0 0.1 1 H dxz 0.0 0.0 0.0 0.0 1.2 0.5 1 H dxy 0.1 0.0 0.0 0.0 0.0 1.1 2 H pz 0.0 0.0 0.0 0.0 0.1 0.1 2 H px 0.0 0.0 0.0 0.0 0.0 0.1 2 H dyz 0.0 0.0 0.0 0.0 1.2 0.5 2 H dxy 0.1 0.0 0.0 0.0 0.0 1.0 3 H px 0.0 0.0 0.0 0.0 0.1 0.1 3 H py 0.0 0.0 0.0 0.0 0.1 0.1 3 H dxz 0.1 0.0 0.0 0.0 1.1 0.6 3 H dyz 0.1 0.0 0.0 0.0 1.0 0.7 3 H dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 4 H s 2.4 0.0 5.0 2.9 0.0 0.0 4 H pz 2.2 0.0 2.6 5.9 0.0 0.0 4 H px 0.8 2.4 4.2 0.9 0.0 0.0 4 H py 0.9 2.0 5.0 1.1 0.0 0.0 4 H dz2 1.8 0.0 4.9 2.7 0.0 0.0 4 H dxz 4.2 2.0 0.2 1.3 0.0 0.0 4 H dyz 5.0 1.7 0.3 1.5 0.0 0.0 4 H dx2y2 0.1 12.7 0.0 0.0 0.0 0.0 4 H dxy 10.0 0.1 4.1 0.3 0.0 0.0 5 O s 17.4 0.0 5.8 6.7 0.0 0.1 5 O pz 1.2 0.0 0.6 10.0 0.0 0.1 5 O px 3.1 21.6 0.3 11.7 0.0 0.1 5 O py 3.7 18.3 0.3 13.9 0.0 0.1 5 O dz2 5.8 0.0 3.3 0.6 0.0 0.0 5 O dxz 0.4 1.0 5.2 2.2 0.0 0.0 5 O dyz 0.5 0.8 6.1 2.6 0.0 0.0 5 O dx2y2 0.0 5.1 0.0 0.0 0.1 0.0 5 O dxy 5.0 0.0 0.3 2.2 0.0 0.0 5 O f0 4.9 0.0 15.5 4.8 0.0 0.0 5 O f+1 0.2 3.1 0.2 0.2 0.0 0.0 5 O f-1 0.3 2.6 0.2 0.3 0.0 0.0 5 O f+2 0.0 0.8 0.1 0.0 0.0 0.0 5 O f-2 0.9 0.0 11.8 1.2 0.0 0.0 5 O f+3 0.1 2.0 0.0 6.9 0.0 0.1 5 O f-3 0.1 3.2 0.0 4.2 0.0 0.1 6 H s 5.2 0.0 3.7 2.9 0.0 0.0 6 H pz 5.2 0.0 2.3 3.8 0.0 0.0 6 H px 0.0 2.4 3.9 1.3 0.0 0.0 6 H py 0.0 2.1 4.7 1.5 0.0 0.0 6 H dz2 16.6 0.0 1.0 0.2 0.0 0.0 6 H dxz 0.0 8.5 3.6 2.7 0.0 0.0 6 H dyz 0.1 7.2 4.3 3.2 0.0 0.0 198 199 200 201 202 203 6.53257 6.56874 6.75060 6.94270 7.15146 7.29348 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.2 0.2 0.0 0.0 0.0 0.0 0 P dz2 0.2 0.0 0.0 0.0 0.0 0.0 0 P dxz 14.1 6.9 0.0 0.0 0.0 0.0 0 P dyz 16.6 8.1 0.0 0.0 0.0 0.0 0 P dx2y2 0.2 0.1 0.0 0.0 0.1 0.0 0 P dxy 27.0 20.9 0.0 0.1 0.0 0.0 1 H dxz 0.2 0.1 0.0 0.0 0.0 0.0 1 H dxy 0.5 0.3 0.0 0.0 0.0 0.0 2 H dyz 0.2 0.1 0.0 0.0 0.0 0.0 2 H dxy 0.4 0.3 0.0 0.0 0.0 0.0 3 H dyz 0.1 0.0 0.0 0.0 0.0 0.0 4 H s 1.8 3.1 0.0 0.2 0.0 0.0 4 H pz 0.2 0.1 0.0 3.2 0.0 0.0 4 H px 0.2 0.6 0.0 0.1 1.6 0.1 4 H py 0.3 0.7 0.0 0.1 1.3 0.1 4 H dz2 0.2 0.2 0.0 2.2 0.0 0.0 4 H dxz 0.0 0.1 0.3 0.3 0.1 0.0 4 H dyz 0.0 0.1 0.3 0.3 0.1 0.0 4 H dx2y2 0.0 0.0 0.1 0.0 1.3 0.3 4 H dxy 0.0 0.1 0.0 0.1 0.0 0.0 5 O s 0.0 0.1 0.0 0.3 0.0 0.0 5 O pz 6.3 7.9 0.0 1.2 0.0 0.0 5 O px 1.0 1.8 0.0 0.8 2.1 0.5 5 O py 1.1 2.1 0.0 0.9 1.8 0.4 5 O dz2 1.2 1.7 0.0 0.2 0.0 0.0 5 O dxz 0.2 0.5 0.3 1.3 3.1 24.9 5 O dyz 0.2 0.6 0.2 1.5 2.6 20.8 5 O dx2y2 0.0 0.0 0.5 0.0 8.9 34.6 5 O dxy 0.4 0.3 0.0 1.0 0.1 0.3 5 O f0 6.0 11.7 0.0 0.1 0.0 0.0 5 O f+1 0.1 0.4 1.3 1.8 18.7 7.2 5 O f-1 0.2 0.5 1.2 2.3 16.0 6.2 5 O f+2 0.1 0.1 69.6 0.2 4.0 0.5 5 O f-2 9.3 17.3 0.5 24.9 0.0 0.0 5 O f+3 4.5 5.5 9.2 31.8 12.7 0.2 5 O f-3 2.8 3.4 15.6 19.0 20.8 0.3 6 H s 2.3 2.6 0.0 0.2 0.0 0.0 6 H pz 0.7 0.5 0.0 0.7 0.0 0.0 6 H px 0.0 0.0 0.0 1.0 1.7 1.0 6 H py 0.0 0.0 0.0 1.2 1.4 0.8 6 H dxz 0.1 0.1 0.0 1.1 0.9 1.0 6 H dyz 0.1 0.1 0.0 1.3 0.7 0.8 6 H dx2y2 0.0 0.0 0.4 0.0 0.0 0.1 6 H dxy 0.0 0.1 0.0 0.3 0.0 0.0 204 205 206 207 208 209 7.33281 7.33768 7.39040 7.45501 7.48231 7.48468 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P pz 0.0 0.0 0.0 0.0 4.2 0.0 0 P px 0.0 0.0 0.0 0.7 1.2 3.3 0 P py 0.0 0.0 0.0 0.6 1.6 2.6 0 P dz2 0.0 0.0 0.6 0.0 71.7 0.0 0 P dxz 0.0 0.0 0.0 0.0 0.6 0.0 0 P dyz 0.0 0.0 0.0 0.0 0.7 0.0 0 P dx2y2 0.0 0.2 0.0 16.2 0.0 57.5 0 P dxy 0.0 0.0 0.0 0.1 0.5 0.3 0 P f0 0.0 0.0 0.0 0.0 0.6 0.0 0 P f+1 0.0 0.0 0.0 0.0 0.0 0.1 0 P f-1 0.0 0.0 0.0 0.0 0.0 0.1 0 P f+3 0.0 0.0 0.0 0.0 0.1 0.2 0 P f-3 0.0 0.0 0.0 0.1 0.1 0.3 1 H s 0.0 0.0 0.0 0.7 1.2 3.1 1 H px 0.0 0.0 0.0 0.5 0.8 2.1 1 H dz2 0.0 0.0 0.0 0.1 0.5 0.3 1 H dx2y2 0.0 0.0 0.0 0.4 0.4 1.6 2 H s 0.0 0.0 0.0 0.7 1.4 2.9 2 H py 0.0 0.0 0.0 0.5 1.0 2.0 2 H dz2 0.0 0.0 0.0 0.1 0.5 0.3 2 H dx2y2 0.0 0.0 0.0 0.4 0.4 1.5 3 H s 0.0 0.0 0.0 0.0 4.9 0.0 3 H pz 0.0 0.0 0.0 0.0 3.4 0.0 3 H dz2 0.0 0.0 0.0 0.0 2.9 0.0 4 H s 0.9 0.0 0.8 0.0 0.0 0.0 4 H pz 1.2 0.0 0.6 0.0 0.0 0.0 4 H px 0.7 2.5 0.1 0.6 0.0 0.1 4 H py 0.9 2.1 0.2 0.5 0.0 0.1 4 H dz2 0.4 0.0 0.0 0.0 0.0 0.0 4 H dxz 0.7 0.2 1.0 0.1 0.0 0.0 4 H dyz 0.8 0.2 1.1 0.1 0.0 0.0 4 H dx2y2 0.0 2.6 0.0 0.9 0.0 0.1 4 H dxy 0.1 0.0 0.1 0.0 0.0 0.0 5 O s 0.1 0.0 1.1 0.0 0.0 0.0 5 O pz 6.5 0.0 0.4 0.0 0.0 0.0 5 O px 0.6 0.0 1.1 0.1 0.0 0.0 5 O py 0.7 0.0 1.3 0.1 0.0 0.0 5 O dz2 3.0 0.0 1.0 0.0 0.2 0.0 5 O dxz 3.7 3.7 8.5 17.9 0.0 4.6 5 O dyz 4.4 3.1 10.3 15.4 0.0 4.0 5 O dx2y2 0.0 1.0 0.4 40.6 0.0 12.0 5 O dxy 4.5 0.0 56.8 0.3 0.6 0.1 5 O f0 5.7 0.0 0.3 0.0 0.0 0.0 5 O f+1 21.3 17.9 4.1 0.1 0.0 0.0 5 O f-1 24.7 14.8 4.8 0.1 0.0 0.0 5 O f+2 0.1 19.0 0.0 0.5 0.0 0.0 5 O f-2 12.1 0.1 1.8 0.0 0.0 0.0 5 O f+3 0.1 10.2 0.8 0.4 0.0 0.0 5 O f-3 0.1 16.7 0.5 0.6 0.0 0.0 6 H s 1.3 0.0 0.3 0.0 0.0 0.0 6 H pz 0.2 0.0 0.2 0.0 0.0 0.0 6 H px 1.0 1.8 0.3 0.2 0.0 0.0 6 H py 1.1 1.5 0.3 0.1 0.0 0.0 6 H dz2 1.2 0.0 0.5 0.0 0.0 0.0 6 H dxz 0.6 1.1 0.1 0.1 0.0 0.0 6 H dyz 0.8 1.0 0.1 0.1 0.0 0.0 6 H dxy 0.4 0.0 0.0 0.0 0.0 0.0 210 211 212 213 214 215 7.70716 7.97349 7.97486 8.63038 8.83839 16.32066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.3 0.0 0.2 78.6 3.0 0.2 0 P pz 0.1 0.0 0.0 2.2 0.0 0.0 0 P px 0.0 0.0 0.0 1.4 0.0 0.0 0 P py 0.0 0.0 0.0 1.6 0.0 0.0 0 P dxz 0.2 0.0 0.0 0.1 0.0 0.0 0 P dyz 0.2 0.0 0.0 0.1 0.0 0.0 0 P dxy 0.1 0.0 0.1 0.0 0.0 0.0 1 H s 0.0 0.0 0.0 1.7 0.0 0.0 1 H px 0.0 0.0 0.0 1.3 0.0 0.0 1 H dz2 0.0 0.0 0.0 0.1 0.0 0.0 1 H dx2y2 0.0 0.0 0.0 0.4 0.0 0.0 2 H s 0.0 0.0 0.0 1.7 0.0 0.0 2 H py 0.0 0.0 0.0 1.3 0.0 0.0 2 H dz2 0.0 0.0 0.0 0.1 0.0 0.0 2 H dx2y2 0.0 0.0 0.0 0.4 0.0 0.0 3 H s 0.1 0.0 0.0 2.0 0.0 0.0 3 H pz 0.0 0.0 0.0 1.4 0.0 0.0 3 H dz2 0.0 0.0 0.0 0.6 0.0 0.0 4 H s 1.3 7.5 3.0 0.3 2.1 1.4 4 H pz 0.1 2.3 1.4 0.0 0.7 0.4 4 H px 3.3 0.9 0.3 0.2 2.9 1.1 4 H py 3.9 1.1 0.3 0.2 3.4 1.3 4 H dz2 0.5 0.3 0.0 0.0 0.1 0.1 4 H dxz 0.1 0.0 0.4 0.0 0.4 0.2 4 H dyz 0.1 0.0 0.4 0.0 0.5 0.2 4 H dxy 0.8 1.6 0.5 0.1 1.3 0.6 5 O s 3.4 0.1 3.0 0.1 0.0 84.0 5 O pz 1.6 6.4 0.3 0.2 12.2 0.8 5 O px 0.5 1.5 0.1 0.1 2.0 1.6 5 O py 0.6 1.8 0.1 0.1 2.3 1.9 5 O dz2 8.1 19.0 23.9 1.3 29.8 0.3 5 O dxz 5.3 2.1 17.8 0.1 4.7 0.1 5 O dyz 6.1 2.5 20.6 0.2 5.7 0.1 5 O dxy 8.9 5.2 2.7 0.6 9.1 0.6 5 O f0 33.2 0.9 13.0 0.1 1.5 0.9 5 O f+1 0.2 10.1 0.0 0.0 0.8 0.0 5 O f-1 0.2 12.1 0.0 0.0 1.0 0.0 5 O f-2 8.3 4.8 4.0 0.2 1.2 0.1 5 O f+3 1.0 6.1 0.5 0.1 1.1 0.1 5 O f-3 0.6 3.7 0.3 0.1 0.6 0.1 6 H s 3.3 5.4 3.6 0.1 2.6 1.0 6 H pz 6.3 1.1 0.3 0.1 7.6 2.2 6 H px 0.3 0.5 0.7 0.0 0.2 0.0 6 H py 0.4 0.6 0.8 0.0 0.2 0.0 6 H dz2 0.1 0.8 1.3 0.1 2.4 0.5 6 H dxz 0.1 0.6 0.0 0.0 0.0 0.0 6 H dyz 0.1 0.7 0.0 0.0 0.0 0.0 6 H dxy 0.0 0.2 0.0 0.0 0.0 0.0 ***************************** * 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 P 15.1734 15.0000 -0.1734 2.9995 2.9995 0.0000 1 H 0.9527 1.0000 0.0473 1.0016 1.0016 0.0000 2 H 0.9527 1.0000 0.0473 1.0016 1.0016 0.0000 3 H 0.9428 1.0000 0.0572 0.9915 0.9915 -0.0000 4 H 0.6998 1.0000 0.3002 0.9339 0.9339 -0.0000 5 O 8.4774 8.0000 -0.4774 1.9002 1.9002 -0.0000 6 H 0.8012 1.0000 0.1988 1.0665 1.0665 -0.0000 Mayer bond orders larger than 0.100000 B( 0-P , 1-H ) : 1.0133 B( 0-P , 2-H ) : 1.0133 B( 0-P , 3-H ) : 1.0021 B( 4-H , 5-O ) : 0.8945 B( 5-O , 6-H ) : 1.0351 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 18 sec Total time .... 18.336 sec Sum of individual times .... 18.126 sec ( 98.9%) Fock matrix formation .... 17.322 sec ( 94.5%) Diagonalization .... 0.051 sec ( 0.3%) Density matrix formation .... 0.006 sec ( 0.0%) Population analysis .... 0.521 sec ( 2.8%) Initial guess .... 0.039 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.038 sec ( 0.2%) SOSCF solution .... 0.117 sec ( 0.6%) Maximum memory used throughout the entire SCF-calculation: 231.1 MB ************************************************************ * Program running with 6 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA-MATRIX DRIVEN CI ------------------------------------------------------------------------------- -------------------------------- AUTOMATIC CHOICE OF INCORE LEVEL -------------------------------- Memory available ... 8000.00 MB Memory needed for S+T ... 33.62 MB Memory needed for J+K ... 67.35 MB Memory needed for DIIS ... 470.70 MB Memory needed for 3-ext ... 503.08 MB Memory needed for 4-ext ... 6382.79 MB Memory needed for triples ... 314.42 MB -> Final InCoreLevel ... 5 -> check shows that triples correction can be computed Wavefunction type ----------------- Correlation treatment ... CCSD Single excitations ... ON Orbital optimization ... OFF Calculation of Z vector ... OFF Calculation of Brueckner orbitals ... OFF Perturbative triple excitations ... ON Calculation of F12 correction ... OFF Frozen core treatment ... chemical core (12 el) Reference Wavefunction ... RHF Internal Orbitals: 6 ... 13 ( 8 MO's/ 16 electrons) Virtual Orbitals: 14 ... 215 (202 MO's ) Number of AO's ... 216 Number of electrons ... 28 Number of correlated electrons ... 16 Algorithmic settings -------------------- Integral transformation ... AO direct full transformation K(C) Formation ... FULL-MO TRAFO Maximum number of iterations ... 50 Convergence tolerance (max. residuum) ... 1.000e-06 Level shift for amplitude update ... 2.000e-01 Maximum number of DIIS vectors ... 7 DIIS turned on at iteration ... 0 Damping before turning on DIIS ... 0.500 Damping after turning on DIIS ... 0.000 Pair specific amplitude update ... OFF Natural orbital iterations ... OFF Perturbative natural orbital generation ... OFF Printlevel ... 2 Memory handling: ---------------- Maximum memory for working arrays ... 8000 MB Data storage in matrix containers ... UNCOMPRESSED Data type for integral storage ... DOUBLE In-Core Storage of quantities: Amplitudes+Sigma Vector ... YES J+K operators ... YES DIIS vectors ... YES 3-external integrals ... YES 4-external integrals ... YES Initializing the integral package ... done Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 -------------------------- CLOSED-SHELL FOCK OPERATOR -------------------------- Restoring SHARK [2] ... ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 ok -> L=0 0 1 3: 0.027 sec done= 6892 (= 92.4%) skipped= 568 -> L=0 1 0 3: 0.037 sec done= 13459 (= 93.1%) skipped= 1001 -> L=0 1 1 3: 0.033 sec done= 10247 (= 92.2%) skipped= 863 -> L=0 1 2 2: 0.047 sec done= 15907 (= 91.7%) skipped= 1431 -> L=0 1 3 3: 0.007 sec done= 1152 (= 95.3%) skipped= 57 -> L=0 2 0 3: 0.028 sec done= 9311 (= 91.1%) skipped= 912 -> L=0 2 1 3: 0.030 sec done= 7056 (= 89.8%) skipped= 804 -> L=0 2 2 2: 0.045 sec done= 10939 (= 89.2%) skipped= 1321 -> L=0 3 0 3: 0.007 sec done= 1108 (= 87.8%) skipped= 154 -> L=0 3 1 1: 0.026 sec done= 5470 (= 90.9%) skipped= 550 -> L=0 3 1 2: 0.042 sec done= 7176 (= 88.2%) skipped= 958 -> L=0 3 1 3: 0.015 sec done= 1721 (= 89.1%) skipped= 210 -> L=0 3 2 2: 0.021 sec done= 2657 (= 88.3%) skipped= 352 -> L=1 1 1 2: 0.070 sec done= 17072 (= 90.0%) skipped= 1894 -> L=1 1 1 3: 0.024 sec done= 4106 (= 91.3%) skipped= 393 -> L=1 1 2 2: 0.036 sec done= 6384 (= 91.0%) skipped= 628 -> L=1 2 1 2: 0.057 sec done= 11115 (= 87.6%) skipped= 1571 -> L=1 2 1 3: 0.038 sec done= 5332 (= 88.2%) skipped= 714 -> L=1 2 2 2: 0.063 sec done= 8310 (= 88.1%) skipped= 1118 -> L=1 3 1 3: 0.008 sec done= 653 (= 89.6%) skipped= 76 -> L=1 3 2 2: 0.027 sec done= 2049 (= 89.2%) skipped= 248 -> L=2 2 2 2: 0.022 sec done= 1546 (= 86.2%) skipped= 248 ->Total LIBINT loop time = 0.731 sec -> L=0 0 0 0: 0.021 sec done= 18210 (= 94.1%) skipped= 1136 -> L=1 0 0 0: 0.056 sec done= 54127 (= 93.4%) skipped= 3838 -> L=1 0 1 0: 0.048 sec done= 39934 (= 92.8%) skipped= 3088 -> L=1 1 0 0: 0.027 sec done= 21750 (= 92.8%) skipped= 1691 -> L=1 1 1 0: 0.061 sec done= 32155 (= 91.9%) skipped= 2837 -> L=1 1 1 1: 0.018 sec done= 6402 (= 91.5%) skipped= 597 -> L=2 0 0 0: 0.036 sec done= 37720 (= 92.1%) skipped= 3232 -> L=2 0 1 0: 0.073 sec done= 55749 (= 91.3%) skipped= 5313 -> L=2 0 1 1: 0.048 sec done= 22347 (= 91.0%) skipped= 2197 -> L=2 0 2 0: 0.036 sec done= 19228 (= 89.7%) skipped= 2204 -> L=2 1 0 0: 0.029 sec done= 28753 (= 91.2%) skipped= 2779 -> L=2 1 1 0: 0.075 sec done= 42435 (= 90.2%) skipped= 4598 -> L=2 1 2 0: 0.078 sec done= 29419 (= 88.9%) skipped= 3660 -> L=2 2 0 0: 0.016 sec done= 10890 (= 91.1%) skipped= 1060 -> L=3 0 0 0: 0.015 sec done= 9265 (= 92.1%) skipped= 792 -> L=3 2 0 0: 0.016 sec done= 4998 (= 94.4%) skipped= 298 -> L=3 2 1 0: 0.037 sec done= 7402 (= 93.7%) skipped= 497 -> L=3 2 1 1: 0.024 sec done= 2965 (= 93.4%) skipped= 208 -> L=3 2 2 0: 0.038 sec done= 5143 (= 92.4%) skipped= 423 -> L=3 2 2 1: 0.053 sec done= 3897 (= 90.9%) skipped= 392 -> L=3 2 2 2: 0.029 sec done= 1448 (= 91.4%) skipped= 137 -> L=3 2 3 0: 0.016 sec done= 1243 (= 93.7%) skipped= 83 -> L=3 2 3 1: 0.022 sec done= 935 (= 91.9%) skipped= 82 -> L=3 2 3 2: 0.007 sec done= 324 (= 95.0%) skipped= 17 -> L=3 3 0 0: 0.005 sec done= 923 (= 95.2%) skipped= 47 -> L=3 3 1 1: 0.007 sec done= 554 (= 95.2%) skipped= 28 -> L=3 3 2 0: 0.011 sec done= 961 (= 94.2%) skipped= 59 -> L=3 3 2 1: 0.015 sec done= 728 (= 92.4%) skipped= 60 -> L=3 3 2 2: 0.009 sec done= 271 (= 93.4%) skipped= 19 -> L=3 3 3 0: 0.004 sec done= 229 (= 94.6%) skipped= 13 -> L=3 3 3 1: 0.006 sec done= 172 (= 92.5%) skipped= 14 -> L=3 3 3 2: 0.004 sec done= 123 (= 96.1%) skipped= 5 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.944 sec Recanonicalizing the internal orbitals Recanonicalizing the virtual orbitals Time needed for Fock operator ... 1.799 sec Reference energy ... -418.552738846 : ------------------------------ PARTIAL COULOMB TRANSFORMATION ------------------------------ Transformation type ... one-operator Dimension of the basis ... 216 Number of internal MOs ... 210 (6-215) Pair cutoff ... 0.000e+00 Eh Number of AO pairs included in the trafo ... 23436 Total Number of distinct AO pairs ... 23436 Memory devoted for trafo ... 8000.0 MB Max. Number of MO pairs treated together ... 44742 Max. Number of MOs treated per batch ... 207 Number Format for Storage ... Double (8 Byte) AO-integral source ... DIRECT Integral package used ... LIBINT Starting integral evaluation: : 1359240 b 0 skpd 0.552 s ( 0.000 ms/b) : 2027580 b 0 skpd 0.840 s ( 0.000 ms/b) 1424100 b 0 skpd 0.808 s ( 0.001 ms/b) : : 341220 b 0 skpd 0.319 s ( 0.001 ms/b) 814980 b 0 skpd 0.690 s ( 0.001 ms/b) : 1105440 b 0 skpd 1.395 s ( 0.001 ms/b) : : 262260 b 0 skpd 0.482 s ( 0.002 ms/b) 408900 b 0 skpd 0.796 s ( 0.002 ms/b) : 180480 b 0 skpd 0.543 s ( 0.003 ms/b) : 28200 b 0 skpd 0.138 s ( 0.005 ms/b) Closing buffer AOJ ( 3.71 GB; CompressionRatio= 1.00) Collecting buffer AOJ ... done with AO integral generation Number of MO pairs included in the trafo ... 22155 ... Now sorting integrals IBATCH = 1 of 1 Closing buffer JAO ( 3.87 GB; CompressionRatio= 1.00) Collecting buffer JAO TOTAL TIME for half transformation ... 13.272 sec AO-integral generation ... 3.553 sec Half transformation ... 3.014 sec J-integral sorting ... 6.387 sec -------------------------- SECOND HALF TRANSFORMATION ------------------------- Formation of (pq|rs) ... ok ( 3.583 sec) Integral sorting ... ok ( 13.430 sec) ------------------ CLOSED SHELL GUESS ------------------ Initial guess performed in 0.029 sec E(0) ... -418.552738846 E(MP2) ... -0.444481308 Initial E(tot) ... -418.997220154 ... 0.137578523 Number of pairs included ... 36 Total number of pairs ... 36 ------------------------------------------------ RHF COUPLED CLUSTER ITERATIONS ------------------------------------------------ Number of amplitudes to be optimized ... 1470560 Iter E(tot) E(Corr) Delta-E Residual Time 0 -418.997220154 -0.444481308 0.000000000 0.017459480 2.19 *** Turning on DIIS *** 1 -419.013880250 -0.461141404 -0.016660096 0.002889462 3.75 2 -419.025655717 -0.472916871 -0.011775468 0.001509826 3.84 3 -419.028658850 -0.475920004 -0.003003133 0.000696973 3.81 4 -419.029233877 -0.476495030 -0.000575027 0.000307848 3.97 5 -419.029325146 -0.476586300 -0.000091270 0.000122758 3.86 6 -419.029352243 -0.476613396 -0.000027096 0.000037194 4.00 7 -419.029355013 -0.476616167 -0.000002771 0.000013052 3.89 8 -419.029355602 -0.476616756 -0.000000589 0.000006550 4.05 9 -419.029355640 -0.476616794 -0.000000038 0.000003305 3.88 10 -419.029355633 -0.476616787 0.000000007 0.000001575 4.03 11 -419.029355628 -0.476616782 0.000000005 0.000000628 3.95 --- The Coupled-Cluster iterations have converged --- ---------------------- COUPLED CLUSTER ENERGY ---------------------- E(0) ... -418.552738846 E(CORR) ... -0.476616782 E(TOT) ... -419.029355628 Singles Norm **1/2 ... 0.047662335 T1 diagnostic ... 0.011915584 ------------------ LARGEST AMPLITUDES ------------------ 13-> 25 13-> 25 0.027784 13-> 24 13-> 24 0.025827 10-> 25 10-> 25 0.023928 11-> 24 11-> 24 0.023161 8-> 48 8-> 48 0.018021 13-> 20 13-> 25 0.017488 13-> 25 13-> 20 0.017488 11-> 52 11-> 52 0.016688 13-> 45 13-> 25 0.016460 13-> 25 13-> 45 0.016460 10-> 51 10-> 51 0.014986 10-> 25 -1-> -1 0.014154 13-> 19 13-> 24 0.014089 13-> 24 13-> 19 0.014089 10-> 45 10-> 25 0.014085 10-> 25 10-> 45 0.014085 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! Warning: Densities are linearized densities ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Trace of internal density part = -0.353029626 Trace of external density part = 0.353029626 ---------------------- RHF TRIPLES CORRECTION (Algorithm 1) ---------------------- Multiplier for the singles contribution ... 1.000000000 10% done 20% done 30% done 40% done 50% done 60% done 70% done 80% done Triples Correction (T) ... -0.016231527 Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 Scaled triples correction (T) ... -0.016231527 Final correlation energy ... -0.492848310 E(CCSD) ... -419.029355628 E(CCSD(T)) ... -419.045587156 NORM = 1.178786511 sqrt= 1.085719352 W(HF) = 0.848330033 ------------------------------------------------------------------------------ ORCA POPULATION ANALYSIS ------------------------------------------------------------------------------ Input electron density ... ph3.h2o-opt-freq-ccsdt-tz3.mdcip BaseName (.gbw .S,...) ... ph3.h2o-opt-freq-ccsdt-tz3 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 P : -0.283333 1 H : 0.083603 2 H : 0.083597 3 H : 0.093013 4 H : 0.281051 5 O : -0.448727 6 H : 0.190796 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 P s : 5.534021 s : 5.534021 pz : 3.178553 p : 9.447405 px : 3.124056 py : 3.144796 dz2 : 0.116456 d : 0.278137 dxz : 0.014336 dyz : 0.014755 dx2y2 : 0.117091 dxy : 0.015498 f0 : 0.005441 f : 0.023770 f+1 : 0.003171 f-1 : 0.003102 f+2 : 0.001935 f-2 : 0.001787 f+3 : 0.004091 f-3 : 0.004245 1 H s : 0.887310 s : 0.887310 pz : 0.004759 p : 0.028028 px : 0.017915 py : 0.005354 dz2 : -0.000139 d : 0.001059 dxz : 0.000301 dyz : 0.000180 dx2y2 : 0.000330 dxy : 0.000387 2 H s : 0.887304 s : 0.887304 pz : 0.004765 p : 0.028039 px : 0.004683 py : 0.018591 dz2 : -0.000138 d : 0.001060 dxz : 0.000164 dyz : 0.000317 dx2y2 : 0.000402 dxy : 0.000316 3 H s : 0.883785 s : 0.883785 pz : 0.017115 p : 0.022410 px : 0.002341 py : 0.002954 dz2 : 0.000726 d : 0.000792 dxz : 0.000245 dyz : 0.000197 dx2y2 : -0.000525 dxy : 0.000149 4 H s : 0.630255 s : 0.630255 pz : 0.016961 p : 0.059025 px : 0.024394 py : 0.017669 dz2 : 0.005294 d : 0.029669 dxz : 0.004495 dyz : 0.004852 dx2y2 : 0.011193 dxy : 0.003836 5 O s : 3.886433 s : 3.886433 pz : 1.270743 p : 4.506708 px : 1.635912 py : 1.600053 dz2 : 0.012512 d : 0.049980 dxz : 0.008727 dyz : 0.008971 dx2y2 : 0.008477 dxy : 0.011294 f0 : 0.001037 f : 0.005605 f+1 : 0.000692 f-1 : 0.000694 f+2 : 0.000625 f-2 : 0.000826 f+3 : 0.000903 f-3 : 0.000829 6 H s : 0.681032 s : 0.681032 pz : 0.017171 p : 0.112890 px : 0.048882 py : 0.046837 dz2 : -0.000081 d : 0.015281 dxz : 0.007630 dyz : 0.007389 dx2y2 : 0.000166 dxy : 0.000176 ------------------------ MULLIKEN OVERLAP CHARGES ------------------------ B( 0-P , 1-H ) : 0.4347 B( 0-P , 2-H ) : 0.4346 B( 0-P , 3-H ) : 0.4362 B( 0-P , 5-O ) : -0.0553 B( 4-H , 5-O ) : 0.2081 B( 5-O , 6-H ) : 0.4409 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 P : 1.404030 1 H : -0.414519 2 H : -0.414553 3 H : -0.407960 4 H : -0.668812 5 O : 1.019369 6 H : -0.517555 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 P s : 4.714080 s : 4.714080 pz : 2.817424 p : 8.389175 px : 2.779835 py : 2.791916 dz2 : 0.157543 d : 0.389583 dxz : 0.021752 dyz : 0.023278 dx2y2 : 0.163509 dxy : 0.023502 f0 : 0.028558 f : 0.103131 f+1 : 0.013021 f-1 : 0.012926 f+2 : 0.002788 f-2 : 0.005442 f+3 : 0.021013 f-3 : 0.019384 1 H s : 0.807135 s : 0.807135 pz : 0.104053 p : 0.394535 px : 0.190276 py : 0.100206 dz2 : 0.018825 d : 0.212849 dxz : 0.072916 dyz : 0.000752 dx2y2 : 0.049162 dxy : 0.071194 2 H s : 0.807140 s : 0.807140 pz : 0.104061 p : 0.394559 px : 0.098633 py : 0.191865 dz2 : 0.018826 d : 0.212854 dxz : 0.000633 dyz : 0.073036 dx2y2 : 0.053067 dxy : 0.067292 3 H s : 0.805548 s : 0.805548 pz : 0.193576 p : 0.390235 px : 0.097374 py : 0.099285 dz2 : 0.069105 d : 0.212177 dxz : 0.066828 dyz : 0.067758 dx2y2 : 0.007555 dxy : 0.000931 4 H s : 0.599721 s : 0.599721 pz : 0.161484 p : 0.651365 px : 0.239152 py : 0.250729 dz2 : 0.069610 d : 0.417726 dxz : 0.063546 dyz : 0.071665 dx2y2 : 0.106754 dxy : 0.106150 5 O s : 3.008035 s : 3.008035 pz : 1.179718 p : 3.851669 px : 1.340943 py : 1.331009 dz2 : 0.044451 d : 0.100989 dxz : 0.012918 dyz : 0.014187 dx2y2 : 0.006586 dxy : 0.022848 f0 : 0.008139 f : 0.019937 f+1 : 0.001626 f-1 : 0.001841 f+2 : 0.000648 f-2 : 0.003226 f+3 : 0.002597 f-3 : 0.001862 6 H s : 0.590369 s : 0.590369 pz : 0.245268 p : 0.570815 px : 0.163811 py : 0.161736 dz2 : 0.114286 d : 0.356371 dxz : 0.119053 dyz : 0.120074 dx2y2 : 0.001922 dxy : 0.001036 --------------------------------- LOEWDIN BOND ORDERS (THRESH 0.050000) --------------------------------- B( 0-P , 1-H ) : 1.2239 B( 0-P , 2-H ) : 1.2239 B( 0-P , 3-H ) : 1.2170 B( 0-P , 4-H ) : 0.2112 B( 0-P , 5-O ) : 0.0784 B( 1-H , 2-H ) : 0.3331 B( 1-H , 3-H ) : 0.3315 B( 2-H , 3-H ) : 0.3315 B( 4-H , 5-O ) : 1.7222 B( 4-H , 6-H ) : 0.5064 B( 5-O , 6-H ) : 1.7337 ***************************** * 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 P 15.2833 15.0000 -0.2833 3.3458 2.7743 0.5715 1 H 0.9164 1.0000 0.0836 1.0240 0.9346 0.0894 2 H 0.9164 1.0000 0.0836 1.0240 0.9346 0.0894 3 H 0.9070 1.0000 0.0930 1.0121 0.9233 0.0887 4 H 0.7189 1.0000 0.2811 0.9651 0.8919 0.0732 5 O 8.4487 8.0000 -0.4487 2.1904 1.8061 0.3843 6 H 0.8092 1.0000 0.1908 1.0826 1.0089 0.0737 Mayer bond orders larger than 0.100000 B( 0-P , 1-H ) : 0.9371 B( 0-P , 2-H ) : 0.9370 B( 0-P , 3-H ) : 0.9250 B( 4-H , 5-O ) : 0.8522 B( 5-O , 6-H ) : 0.9790 ------------------------------------------------------------------------------- TIMINGS ------------------------------------------------------------------------------- Total execution time ... 96.062 sec Fock Matrix Formation ... 1.799 sec ( 1.9%) Initial Guess ... 0.029 sec ( 0.0%) DIIS Solver ... 0.897 sec ( 0.9%) State Vector Update ... 0.049 sec ( 0.1%) Sigma-vector construction ... 44.283 sec ( 46.1%) <0|H|D> ... 0.009 sec ( 0.0% of sigma) (0-ext) ... 0.224 sec ( 0.5% of sigma) (2-ext Fock) ... 0.043 sec ( 0.1% of sigma) (2-ext) ... 1.243 sec ( 2.8% of sigma) (4-ext) ... 9.206 sec ( 20.8% of sigma) (4-ext-corr) ... 7.811 sec ( 17.6% of sigma) ... 0.021 sec ( 0.0% of sigma) ... 0.026 sec ( 0.1% of sigma) (1-ext) ... 0.088 sec ( 0.2% of sigma) (1-ext) ... 0.149 sec ( 0.3% of sigma) (3-ext) ... 2.075 sec ( 4.7% of sigma) Fock-dressing ... 18.294 sec ( 41.3% of sigma) (ik|jl)-dressing ... 0.171 sec ( 0.4% of sigma) (ij|ab),(ia|jb)-dressing ... 4.579 sec ( 10.3% of sigma) Pair energies ... 0.018 sec ( 0.0% of sigma) Total Time for computing (T) ... 13.725 sec ( 14.3% of ALL) I/O of integral and amplitudes ... 0.951 sec ( 6.9% of (T)) N**6 sorting step ... 3.291 sec ( 24.0% of (T)) External N**7 contributions ... 6.388 sec ( 46.5% of (T)) Internal N**7 contributions ... 1.067 sec ( 7.8% of (T)) N**6 triples energy contributions ... 2.028 sec ( 14.8% of (T)) One-particle density matrix ... 0.013 sec ( 0.0%) Maximum memory used throughout the entire MDCI-calculation: 13601.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -419.045587155785 ------------------------- -------------------- ---------------------------------------------------------------------------- ORCA NUMERICAL GRADIENT (6-process run) ---------------------------------------------------------------------------- I state ... 1 Number of atoms ... 7 Derivative's order of accuracy ... 2 Central differences ... used Number of displacements ... 42 Numerical increment ... 5.000e-03 bohr Translation invariance ... used The output will be reduced. Please look at the following files: SCF program output ... >ph3.h2o-opt-freq-ccsdt-tz3.lastscf Integral program output ... >ph3.h2o-opt-freq-ccsdt-tz3.lastint Gradient program output ... >ph3.h2o-opt-freq-ccsdt-tz3.lastgrad << Calculating on displaced geometry 3 (of 36) >> << Calculating on displaced geometry 6 (of 36) >> << Calculating on displaced geometry 1 (of 36) >> << Calculating on displaced geometry 2 (of 36) >> << Calculating on displaced geometry 5 (of 36) >> << Calculating on displaced geometry 4 (of 36) >> << Calculating on displaced geometry 7 (of 36) >> << Calculating on displaced geometry 8 (of 36) >> << Calculating on displaced geometry 9 (of 36) >> << Calculating on displaced geometry 10 (of 36) >> << Calculating on displaced geometry 11 (of 36) >> << Calculating on displaced geometry 12 (of 36) >> << Calculating on displaced geometry 13 (of 36) >> << Calculating on displaced geometry 14 (of 36) >> << Calculating on displaced geometry 15 (of 36) >> << Calculating on displaced geometry 16 (of 36) >> << Calculating on displaced geometry 17 (of 36) >> << Calculating on displaced geometry 18 (of 36) >> << Calculating on displaced geometry 19 (of 36) >> << Calculating on displaced geometry 20 (of 36) >> << Calculating on displaced geometry 21 (of 36) >> << Calculating on displaced geometry 22 (of 36) >> << Calculating on displaced geometry 23 (of 36) >> << Calculating on displaced geometry 24 (of 36) >> << Calculating on displaced geometry 25 (of 36) >> << Calculating on displaced geometry 26 (of 36) >> << Calculating on displaced geometry 27 (of 36) >> << Calculating on displaced geometry 28 (of 36) >> << Calculating on displaced geometry 29 (of 36) >> << Calculating on displaced geometry 30 (of 36) >> << Calculating on displaced geometry 31 (of 36) >> << Calculating on displaced geometry 32 (of 36) >> << Calculating on displaced geometry 33 (of 36) >> << Calculating on displaced geometry 34 (of 36) >> << Calculating on displaced geometry 35 (of 36) >> << Calculating on displaced geometry 36 (of 36) >> ------------------------------ CARTESIAN GRADIENT (NUMERICAL) ------------------------------- 1 P : -0.000000162 0.000000080 0.000000081 2 H : -0.000000027 -0.000000039 0.000000117 3 H : -0.000000027 -0.000000042 0.000000189 4 H : -0.000000074 -0.000000150 0.000000064 5 H : 0.000000448 -0.000000332 -0.000000106 6 O : -0.000000186 0.000000288 -0.000000177 7 H : 0.000000028 0.000000195 -0.000000168 Norm of the cartesian gradient ... 0.000000815 RMS gradient ... 0.000000178 MAX gradient ... 0.000000448 ------- TIMINGS ------- Total numerical gradient time ... 2986.000 sec ------------------------------------------------------------------------------ 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 .... 7 Number of internal coordinates .... 18 Current Energy .... -419.045587156 Eh Current gradient norm .... 0.000000815 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 .... 1.000000000 Lowest eigenvalues of augmented Hessian: -0.000000000 0.001501645 0.004008753 0.091169266 0.128991906 Length of the computed step .... 0.000001673 The final length of the internal step .... 0.000001673 Converting the step to cartesian space: Initial RMS(Int)= 0.0000003943 Transforming coordinates: Iter 0: RMS(Cart)= 0.0000003505 RMS(Int)= 0.0000003943 Iter 1: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0000000330 0.0000080000 YES MAX gradient 0.0000001318 0.0000010000 YES RMS step 0.0000003943 0.0001000000 YES MAX step 0.0000009918 0.0000010000 YES ........................................................ Max(Bonds) 0.0000 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(H 1,P 0) 1.4143 -0.000000 0.0000 1.4143 2. B(H 2,P 0) 1.4143 -0.000000 0.0000 1.4143 3. B(H 3,P 0) 1.4140 -0.000000 0.0000 1.4140 4. B(H 4,P 0) 2.6444 -0.000000 0.0000 2.6444 5. B(O 5,H 4) 0.9651 0.000000 -0.0000 0.9651 6. B(H 6,O 5) 0.9614 0.000000 -0.0000 0.9614 7. A(H 1,P 0,H 3) 94.47 0.000000 -0.00 94.47 8. A(H 2,P 0,H 3) 94.47 -0.000000 -0.00 94.47 9. A(H 1,P 0,H 2) 94.43 -0.000000 0.00 94.43 10. A(H 1,P 0,H 4) 125.82 -0.000000 0.00 125.82 11. A(H 2,P 0,H 4) 125.89 0.000000 -0.00 125.89 12. A(H 3,P 0,H 4) 113.82 0.000000 -0.00 113.82 13. A(P 0,H 4,O 5) 170.43 0.000000 -0.00 170.43 14. A(H 4,O 5,H 6) 104.27 0.000000 -0.00 104.27 15. D(O 5,H 4,P 0,H 1) 114.84 -0.000000 0.00 114.84 16. D(O 5,H 4,P 0,H 3) -0.23 0.000000 0.00 -0.23 17. D(O 5,H 4,P 0,H 2) -115.37 -0.000000 0.00 -115.37 18. D(H 6,O 5,H 4,P 0) -179.99 -0.000000 0.00 -179.99 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 1 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- P 0.000000 -0.000000 -0.000000 H 1.414326 0.000000 -0.000000 H -0.109336 1.410094 0.000000 H -0.110277 -0.119149 1.404607 H -1.547641 -1.674869 -1.338785 O -2.159264 -2.337713 -1.682169 H -2.086976 -2.254651 -2.637269 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 P 15.0000 0 30.974 0.000000 -0.000000 -0.000000 1 H 1.0000 0 1.008 2.672689 0.000000 -0.000000 2 H 1.0000 0 1.008 -0.206614 2.664691 0.000000 3 H 1.0000 0 1.008 -0.208393 -0.225160 2.654323 4 H 1.0000 0 1.008 -2.924618 -3.165043 -2.529937 5 O 8.0000 0 15.995 -4.080417 -4.417638 -3.178838 6 H 1.0000 0 1.008 -3.943813 -4.260672 -4.983717 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- P 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.414325995104 0.00000000 0.00000000 H 1 2 0 1.414326242564 94.43371525 0.00000000 H 1 2 3 1.413958515645 94.47313255 265.15134762 H 1 2 3 2.644376031038 125.82119717 141.36335026 O 5 1 2 0.965068566455 170.42707476 114.84278960 H 6 5 1 0.961426924678 104.26934802 180.01377312 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- P 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.672688794832 0.00000000 0.00000000 H 1 2 0 2.672689262464 94.43371525 0.00000000 H 1 2 3 2.671994359295 94.47313255 265.15134762 H 1 2 3 4.997146493768 125.82119717 141.36335026 O 5 1 2 1.823715291056 170.42707476 114.84278960 H 6 5 1 1.816833585420 104.26934802 180.01377312 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type P : 42s17p4d2f contracted to 6s5p4d2f pattern {131313111/77111/1111/11} Group 2 Type H : 6s3p2d contracted to 4s3p2d pattern {3111/111/11} Group 3 Type O : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11} Atom 0P basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5O basis set group => 3 Atom 6H basis set group => 2 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 33.8700000000 0.0254948632 2 5.0950000000 0.1903627659 3 1.1590000000 0.8521620222 S 1 1 0.3258000000 1.0000000000 S 1 1 0.1027000000 1.0000000000 S 1 1 0.0252600000 1.0000000000 P 1 1 1.4070000000 1.0000000000 P 1 1 0.3880000000 1.0000000000 P 1 1 0.1020000000 1.0000000000 D 1 1 1.0570000000 1.0000000000 D 1 1 0.2470000000 1.0000000000 end; # Basis set for element : O NewGTO O S 8 1 15330.0000000000 0.0005201983 2 2299.0000000000 0.0040233448 3 522.4000000000 0.0207290833 4 147.3000000000 0.0810823271 5 47.5500000000 0.2362263521 6 16.7600000000 0.4435182094 7 6.2070000000 0.3586705887 8 0.6882000000 -0.0083497972 S 8 1 15330.0000000000 -0.0001972360 2 2299.0000000000 -0.0015350107 3 522.4000000000 -0.0079511839 4 147.3000000000 -0.0321134529 5 47.5500000000 -0.1002696430 6 16.7600000000 -0.2340471118 7 6.2070000000 -0.3014109278 8 0.6882000000 1.0349196495 S 1 1 1.7520000000 1.0000000000 S 1 1 0.2384000000 1.0000000000 S 1 1 0.0737600000 1.0000000000 P 3 1 34.4600000000 0.0411634896 2 7.7490000000 0.2577628359 3 2.2800000000 0.8024192744 P 1 1 0.7156000000 1.0000000000 P 1 1 0.2140000000 1.0000000000 P 1 1 0.0597400000 1.0000000000 D 1 1 2.3140000000 1.0000000000 D 1 1 0.6450000000 1.0000000000 D 1 1 0.2140000000 1.0000000000 F 1 1 1.4280000000 1.0000000000 F 1 1 0.5000000000 1.0000000000 end; # Basis set for element : P NewGTO P S 13 1 312400.0000000000 0.0000576896 2 46800.0000000000 0.0004482466 3 10650.0000000000 0.0023491311 4 3018.0000000000 0.0097815718 5 986.8000000000 0.0341429365 6 357.4000000000 0.1001929560 7 139.6000000000 0.2343461686 8 57.6300000000 0.3823918499 9 24.6000000000 0.3180529418 10 10.1200000000 0.0707709991 11 4.2830000000 -0.0018177896 12 1.8050000000 0.0021615617 13 0.2782000000 0.0004322494 S 13 1 312400.0000000000 -0.0000163802 2 46800.0000000000 -0.0001272335 3 10650.0000000000 -0.0006686252 4 3018.0000000000 -0.0027953037 5 986.8000000000 -0.0099282274 6 357.4000000000 -0.0302445665 7 139.6000000000 -0.0778847053 8 57.6300000000 -0.1567245715 9 24.6000000000 -0.1980427537 10 10.1200000000 0.0379712515 11 4.2830000000 0.5527515441 12 1.8050000000 0.5426114525 13 0.2782000000 -0.0096759429 S 13 1 312400.0000000000 0.0000068657 2 46800.0000000000 0.0000532820 3 10650.0000000000 0.0002804210 4 3018.0000000000 0.0011707898 5 986.8000000000 0.0041735911 6 357.4000000000 0.0127204967 7 139.6000000000 0.0331527664 8 57.6300000000 0.0676712468 9 24.6000000000 0.0898310189 10 10.1200000000 -0.0203052324 11 4.2830000000 -0.3132804090 12 1.8050000000 -0.5636879055 13 0.2782000000 1.1174940737 S 1 1 0.6158000000 1.0000000000 S 1 1 0.1055000000 1.0000000000 S 1 1 0.0409000000 1.0000000000 P 7 1 504.9000000000 0.0024336604 2 119.4000000000 0.0193055595 3 37.9600000000 0.0884731069 4 13.9500000000 0.2547019811 5 5.4570000000 0.4401992427 6 2.1770000000 0.3836320063 7 0.2877000000 -0.0039463371 P 7 1 504.9000000000 -0.0009542989 2 119.4000000000 -0.0076640257 3 37.9600000000 -0.0354659253 4 13.9500000000 -0.1061647164 5 5.4570000000 -0.1872105860 6 2.1770000000 -0.1814958198 7 0.2877000000 0.9916726446 P 1 1 0.8010000000 1.0000000000 P 1 1 0.0971400000 1.0000000000 P 1 1 0.0307000000 1.0000000000 D 1 1 3.1200000000 1.0000000000 D 1 1 0.6480000000 1.0000000000 D 1 1 0.2180000000 1.0000000000 D 1 1 0.0775000000 1.0000000000 F 1 1 0.4520000000 1.0000000000 F 1 1 0.1650000000 1.0000000000 end; ************************************************************ * Program running with 6 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021 ------------------------------------------------------------------------------ Reading SHARK input file ph3.h2o-opt-freq-ccsdt-tz3.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 76 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 2926 Shell pairs after pre-screening ... 2844 Total number of primitive shell pairs ... 11675 Primitive shell pairs kept ... 9601 la=0 lb=0: 485 shell pairs la=1 lb=0: 727 shell pairs la=1 lb=1: 294 shell pairs la=2 lb=0: 511 shell pairs la=2 lb=1: 394 shell pairs la=2 lb=2: 145 shell pairs la=3 lb=0: 121 shell pairs la=3 lb=1: 93 shell pairs la=3 lb=2: 64 shell pairs la=3 lb=3: 10 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 52.932128672109 Eh SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 46.6 MB ************************************************************ * Program running with 6 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) General Settings: Integral files IntName .... ph3.h2o-opt-freq-ccsdt-tz3 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 28 Basis Dimension Dim .... 216 Nuclear Repulsion ENuc .... 52.9321286721 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 Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 16 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold I (grad. norm) .... 2.000e-06 Converg. threshold II (energy diff.) .... 1.000e-09 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 0.010 NR start threshold (gradient norm) .... 0.001 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Orbital update algorithm .... Taylor White noise on init. David. guess .... on Maximum white noise .... 0.010 Quad. conv. algorithm .... NR SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 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 .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-12 Eh Primitive CutOff TCut .... 1.000e-14 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 1 Energy Change TolE .... 1.000e-09 Eh 1-El. energy change .... 1.000e-06 Eh Orbital Gradient TolG .... 2.000e-06 Orbital Rotation angle TolX .... 2.000e-06 DIIS Error TolErr .... 1.000e-08 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.534e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.008 sec ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: ph3.h2o-opt-freq-ccsdt-tz3.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) ------------------ -------------- SCF ITERATIONS -------------- *** Starting incremental Fock matrix formation *** ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.015 sec done= 18207 (= 94.1%) skipped= 1139 -> L=1 0 0 0: 0.038 sec done= 54137 (= 93.4%) skipped= 3828 -> L=1 0 1 0: 0.040 sec done= 39934 (= 92.8%) skipped= 3088 -> L=1 1 0 0: 0.022 sec done= 21733 (= 92.7%) skipped= 1708 -> L=1 1 1 0: 0.052 sec done= 32135 (= 91.8%) skipped= 2857 -> L=1 1 1 1: 0.015 sec done= 6398 (= 91.4%) skipped= 601 -> L=2 0 0 0: 0.026 sec done= 37723 (= 92.1%) skipped= 3229 -> RHF LowL loop time = 0.208 sec -> L=2 0 1 0: 0.068 sec done= 55746 (= 91.3%) skipped= 5316 -> L=2 0 1 1: 0.041 sec done= 22348 (= 91.1%) skipped= 2196 -> L=2 0 2 0: 0.033 sec done= 19227 (= 89.7%) skipped= 2205 -> L=2 1 0 0: 0.027 sec done= 28754 (= 91.2%) skipped= 2778 -> L=2 1 1 0: 0.067 sec done= 42440 (= 90.2%) skipped= 4593 -> L=2 1 2 0: 0.070 sec done= 29410 (= 88.9%) skipped= 3669 -> L=2 2 0 0: 0.015 sec done= 10892 (= 91.1%) skipped= 1058 -> L=3 0 0 0: 0.013 sec done= 9265 (= 92.1%) skipped= 792 -> L=3 2 0 0: 0.015 sec done= 4996 (= 94.3%) skipped= 300 -> L=3 2 1 0: 0.034 sec done= 7402 (= 93.7%) skipped= 497 -> L=3 2 1 1: 0.022 sec done= 2965 (= 93.4%) skipped= 208 -> L=3 2 2 0: 0.035 sec done= 5143 (= 92.4%) skipped= 423 -> L=3 2 2 1: 0.050 sec done= 3897 (= 90.9%) skipped= 392 -> L=3 2 2 2: 0.029 sec done= 1448 (= 91.4%) skipped= 137 -> L=3 2 3 0: 0.015 sec done= 1242 (= 93.7%) skipped= 84 -> L=3 2 3 1: 0.022 sec done= 935 (= 91.9%) skipped= 82 -> L=3 2 3 2: 0.007 sec done= 324 (= 95.0%) skipped= 17 -> L=3 3 0 0: 0.005 sec done= 923 (= 95.2%) skipped= 47 -> L=3 3 1 1: 0.008 sec done= 554 (= 95.2%) skipped= 28 -> L=3 3 2 0: 0.011 sec done= 961 (= 94.2%) skipped= 59 -> L=3 3 2 1: 0.015 sec done= 728 (= 92.4%) skipped= 60 -> L=3 3 2 2: 0.009 sec done= 271 (= 93.4%) skipped= 19 -> L=3 3 3 0: 0.005 sec done= 229 (= 94.6%) skipped= 13 -> L=3 3 3 1: 0.006 sec done= 172 (= 92.5%) skipped= 14 -> L=3 3 3 2: 0.004 sec done= 123 (= 96.1%) skipped= 5 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.628 sec -> L=0 0 1 3: 0.020 sec done= 6891 (= 92.4%) skipped= 569 -> L=0 1 0 3: 0.026 sec done= 13463 (= 93.1%) skipped= 997 -> L=0 1 1 3: 0.023 sec done= 10241 (= 92.2%) skipped= 869 -> L=0 1 2 2: 0.031 sec done= 15915 (= 91.8%) skipped= 1423 -> L=0 1 3 3: 0.006 sec done= 1152 (= 95.3%) skipped= 57 -> L=0 2 0 3: 0.019 sec done= 9306 (= 91.0%) skipped= 917 -> L=0 2 1 3: 0.020 sec done= 7054 (= 89.7%) skipped= 806 -> L=0 2 2 2: 0.031 sec done= 10942 (= 89.2%) skipped= 1318 -> L=0 3 0 3: 0.006 sec done= 1108 (= 87.8%) skipped= 154 -> L=0 3 1 1: 0.022 sec done= 5469 (= 90.8%) skipped= 551 -> L=0 3 1 2: 0.032 sec done= 7172 (= 88.2%) skipped= 962 -> L=0 3 1 3: 0.012 sec done= 1721 (= 89.1%) skipped= 210 -> L=0 3 2 2: 0.016 sec done= 2657 (= 88.3%) skipped= 352 -> L=1 1 1 2: 0.050 sec done= 17066 (= 90.0%) skipped= 1900 -> L=1 1 1 3: 0.018 sec done= 4102 (= 91.2%) skipped= 397 -> L=1 1 2 2: 0.026 sec done= 6376 (= 90.9%) skipped= 636 -> L=1 2 1 2: 0.042 sec done= 11117 (= 87.6%) skipped= 1569 -> L=1 2 1 3: 0.028 sec done= 5330 (= 88.2%) skipped= 716 -> L=1 2 2 2: 0.050 sec done= 8313 (= 88.2%) skipped= 1115 -> L=1 3 1 3: 0.007 sec done= 653 (= 89.6%) skipped= 76 -> L=1 3 2 2: 0.023 sec done= 2049 (= 89.2%) skipped= 248 -> L=2 2 2 2: 0.020 sec done= 1546 (= 86.2%) skipped= 248 ->Total LIBINT loop time = 0.544 sec *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ---------------------------- ! ITERATION 0 ! ---------------------------- Total Energy : -418.552738846258 Eh Energy Change : -418.552738846258 Eh MAX-DP : 0.000000136940 RMS-DP : 0.000000003210 Orbital gradient : 0.000000109970 Orbital Rotation : 0.000000109970 Actual Damping : 0.0000 *** Restarting incremental Fock matrix formation *** ===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=0 -> L=0 0 0 0: 0.016 sec done= 18207 (= 94.1%) skipped= 1139 -> L=1 0 0 0: 0.038 sec done= 54137 (= 93.4%) skipped= 3828 -> L=1 0 1 0: 0.040 sec done= 39934 (= 92.8%) skipped= 3088 -> L=1 1 0 0: 0.022 sec done= 21733 (= 92.7%) skipped= 1708 -> L=1 1 1 0: 0.052 sec done= 32135 (= 91.8%) skipped= 2857 -> L=1 1 1 1: 0.015 sec done= 6398 (= 91.4%) skipped= 601 -> L=2 0 0 0: 0.027 sec done= 37723 (= 92.1%) skipped= 3229 -> RHF LowL loop time = 0.209 sec -> L=2 0 1 0: 0.068 sec done= 55746 (= 91.3%) skipped= 5316 -> L=2 0 1 1: 0.042 sec done= 22348 (= 91.1%) skipped= 2196 -> L=2 0 2 0: 0.033 sec done= 19227 (= 89.7%) skipped= 2205 -> L=2 1 0 0: 0.027 sec done= 28754 (= 91.2%) skipped= 2778 -> L=2 1 1 0: 0.067 sec done= 42440 (= 90.2%) skipped= 4593 -> L=2 1 2 0: 0.070 sec done= 29410 (= 88.9%) skipped= 3669 -> L=2 2 0 0: 0.015 sec done= 10892 (= 91.1%) skipped= 1058 -> L=3 0 0 0: 0.013 sec done= 9265 (= 92.1%) skipped= 792 -> L=3 2 0 0: 0.015 sec done= 4996 (= 94.3%) skipped= 300 -> L=3 2 1 0: 0.034 sec done= 7402 (= 93.7%) skipped= 497 -> L=3 2 1 1: 0.022 sec done= 2965 (= 93.4%) skipped= 208 -> L=3 2 2 0: 0.035 sec done= 5143 (= 92.4%) skipped= 423 -> L=3 2 2 1: 0.050 sec done= 3897 (= 90.9%) skipped= 392 -> L=3 2 2 2: 0.029 sec done= 1448 (= 91.4%) skipped= 137 -> L=3 2 3 0: 0.015 sec done= 1242 (= 93.7%) skipped= 84 -> L=3 2 3 1: 0.022 sec done= 935 (= 91.9%) skipped= 82 -> L=3 2 3 2: 0.007 sec done= 324 (= 95.0%) skipped= 17 -> L=3 3 0 0: 0.005 sec done= 923 (= 95.2%) skipped= 47 -> L=3 3 1 1: 0.007 sec done= 554 (= 95.2%) skipped= 28 -> L=3 3 2 0: 0.010 sec done= 961 (= 94.2%) skipped= 59 -> L=3 3 2 1: 0.015 sec done= 728 (= 92.4%) skipped= 60 -> L=3 3 2 2: 0.009 sec done= 271 (= 93.4%) skipped= 19 -> L=3 3 3 0: 0.005 sec done= 229 (= 94.6%) skipped= 13 -> L=3 3 3 1: 0.006 sec done= 172 (= 92.5%) skipped= 14 -> L=3 3 3 2: 0.004 sec done= 123 (= 96.1%) skipped= 5 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.626 sec -> L=0 0 1 3: 0.020 sec done= 6891 (= 92.4%) skipped= 569 -> L=0 1 0 3: 0.025 sec done= 13463 (= 93.1%) skipped= 997 -> L=0 1 1 3: 0.023 sec done= 10241 (= 92.2%) skipped= 869 -> L=0 1 2 2: 0.031 sec done= 15915 (= 91.8%) skipped= 1423 -> L=0 1 3 3: 0.006 sec done= 1152 (= 95.3%) skipped= 57 -> L=0 2 0 3: 0.019 sec done= 9306 (= 91.0%) skipped= 917 -> L=0 2 1 3: 0.020 sec done= 7054 (= 89.7%) skipped= 806 -> L=0 2 2 2: 0.032 sec done= 10942 (= 89.2%) skipped= 1318 -> L=0 3 0 3: 0.006 sec done= 1108 (= 87.8%) skipped= 154 -> L=0 3 1 1: 0.022 sec done= 5469 (= 90.8%) skipped= 551 -> L=0 3 1 2: 0.032 sec done= 7172 (= 88.2%) skipped= 962 -> L=0 3 1 3: 0.012 sec done= 1721 (= 89.1%) skipped= 210 -> L=0 3 2 2: 0.016 sec done= 2657 (= 88.3%) skipped= 352 -> L=1 1 1 2: 0.050 sec done= 17066 (= 90.0%) skipped= 1900 -> L=1 1 1 3: 0.018 sec done= 4102 (= 91.2%) skipped= 397 -> L=1 1 2 2: 0.026 sec done= 6376 (= 90.9%) skipped= 636 -> L=1 2 1 2: 0.042 sec done= 11117 (= 87.6%) skipped= 1569 -> L=1 2 1 3: 0.028 sec done= 5330 (= 88.2%) skipped= 716 -> L=1 2 2 2: 0.050 sec done= 8313 (= 88.2%) skipped= 1115 -> L=1 3 1 3: 0.007 sec done= 653 (= 89.6%) skipped= 76 -> L=1 3 2 2: 0.023 sec done= 2049 (= 89.2%) skipped= 248 -> L=2 2 2 2: 0.020 sec done= 1546 (= 86.2%) skipped= 248 ->Total LIBINT loop time = 0.541 sec **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -418.55273885 Eh -11389.39905 eV Components: Nuclear Repulsion : 52.93212867 Eh 1440.35645 eV Electronic Energy : -471.48486752 Eh -12829.75550 eV One Electron Energy: -683.72760509 Eh -18605.17400 eV Two Electron Energy: 212.24273758 Eh 5775.41851 eV Virial components: Potential Energy : -836.95549073 Eh -22774.71675 eV Kinetic Energy : 418.40275188 Eh 11385.31770 eV Virial Ratio : 2.00035848 --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-09 Last MAX-Density change ... 7.2790e-08 Tolerance : 1.0000e-08 Last RMS-Density change ... 1.6506e-09 Tolerance : 1.0000e-09 Last Orbital Gradient ... 3.8086e-08 Tolerance : 2.0000e-06 Last Orbital Rotation ... 6.7785e-08 Tolerance : 2.0000e-06 **** THE GBW FILE WAS UPDATED (ph3.h2o-opt-freq-ccsdt-tz3.gbw) **** **** DENSITY ph3.h2o-opt-freq-ccsdt-tz3.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (ph3.h2o-opt-freq-ccsdt-tz3.en.tmp) **** **** THE GBW FILE WAS UPDATED (ph3.h2o-opt-freq-ccsdt-tz3.gbw) **** **** DENSITY ph3.h2o-opt-freq-ccsdt-tz3.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -79.957200 -2175.7460 1 2.0000 -20.548621 -559.1564 2 2.0000 -7.500124 -204.0887 3 2.0000 -5.393787 -146.7724 4 2.0000 -5.393776 -146.7721 5 2.0000 -5.392836 -146.7465 6 2.0000 -1.332945 -36.2713 7 2.0000 -0.868181 -23.6244 8 2.0000 -0.697849 -18.9894 9 2.0000 -0.568516 -15.4701 10 2.0000 -0.536207 -14.5909 11 2.0000 -0.535993 -14.5851 12 2.0000 -0.492013 -13.3884 13 2.0000 -0.403016 -10.9666 14 0.0000 0.024972 0.6795 15 0.0000 0.043866 1.1937 16 0.0000 0.049478 1.3464 17 0.0000 0.051464 1.4004 18 0.0000 0.077041 2.0964 19 0.0000 0.085934 2.3384 20 0.0000 0.089351 2.4314 21 0.0000 0.112863 3.0712 22 0.0000 0.132868 3.6155 23 0.0000 0.155336 4.2269 24 0.0000 0.158852 4.3226 25 0.0000 0.159431 4.3383 26 0.0000 0.173199 4.7130 27 0.0000 0.186831 5.0839 28 0.0000 0.195181 5.3111 29 0.0000 0.200385 5.4528 30 0.0000 0.230738 6.2787 31 0.0000 0.253104 6.8873 32 0.0000 0.269604 7.3363 33 0.0000 0.273407 7.4398 34 0.0000 0.276249 7.5171 35 0.0000 0.277558 7.5527 36 0.0000 0.287010 7.8099 37 0.0000 0.299895 8.1606 38 0.0000 0.325463 8.8563 39 0.0000 0.330937 9.0052 40 0.0000 0.332015 9.0346 41 0.0000 0.336336 9.1522 42 0.0000 0.345334 9.3970 43 0.0000 0.357569 9.7299 44 0.0000 0.370723 10.0879 45 0.0000 0.373983 10.1766 46 0.0000 0.397192 10.8082 47 0.0000 0.408816 11.1245 48 0.0000 0.462392 12.5823 49 0.0000 0.465399 12.6641 50 0.0000 0.482118 13.1191 51 0.0000 0.546378 14.8677 52 0.0000 0.560220 15.2444 53 0.0000 0.571325 15.5465 54 0.0000 0.591917 16.1069 55 0.0000 0.599738 16.3197 56 0.0000 0.609738 16.5918 57 0.0000 0.643449 17.5091 58 0.0000 0.662315 18.0225 59 0.0000 0.707081 19.2406 60 0.0000 0.707494 19.2519 61 0.0000 0.733659 19.9639 62 0.0000 0.736102 20.0303 63 0.0000 0.751414 20.4470 64 0.0000 0.754680 20.5359 65 0.0000 0.758424 20.6378 66 0.0000 0.762860 20.7585 67 0.0000 0.769082 20.9278 68 0.0000 0.785242 21.3675 69 0.0000 0.800757 21.7897 70 0.0000 0.834653 22.7121 71 0.0000 0.841549 22.8997 72 0.0000 0.875171 23.8146 73 0.0000 0.886920 24.1343 74 0.0000 0.893659 24.3177 75 0.0000 0.922283 25.0966 76 0.0000 0.948600 25.8127 77 0.0000 0.949419 25.8350 78 0.0000 0.958065 26.0703 79 0.0000 0.966915 26.3111 80 0.0000 0.970287 26.4028 81 0.0000 0.980621 26.6840 82 0.0000 1.009092 27.4588 83 0.0000 1.020945 27.7813 84 0.0000 1.037005 28.2183 85 0.0000 1.043879 28.4054 86 0.0000 1.047252 28.4972 87 0.0000 1.057783 28.7837 88 0.0000 1.059834 28.8395 89 0.0000 1.109901 30.2019 90 0.0000 1.125730 30.6327 91 0.0000 1.141235 31.0546 92 0.0000 1.161365 31.6024 93 0.0000 1.201533 32.6954 94 0.0000 1.213523 33.0216 95 0.0000 1.230469 33.4828 96 0.0000 1.236696 33.6522 97 0.0000 1.250832 34.0369 98 0.0000 1.260477 34.2993 99 0.0000 1.272314 34.6214 100 0.0000 1.293748 35.2047 101 0.0000 1.307078 35.5674 102 0.0000 1.416942 38.5570 103 0.0000 1.431476 38.9524 104 0.0000 1.480366 40.2828 105 0.0000 1.497005 40.7356 106 0.0000 1.512229 41.1498 107 0.0000 1.534618 41.7591 108 0.0000 1.550424 42.1892 109 0.0000 1.559377 42.4328 110 0.0000 1.609706 43.8023 111 0.0000 1.634739 44.4835 112 0.0000 1.648521 44.8585 113 0.0000 1.652447 44.9654 114 0.0000 1.689852 45.9832 115 0.0000 1.709742 46.5245 116 0.0000 1.743231 47.4357 117 0.0000 1.808404 49.2092 118 0.0000 1.808860 49.2216 119 0.0000 1.847073 50.2614 120 0.0000 1.949572 53.0506 121 0.0000 1.966738 53.5177 122 0.0000 2.009003 54.6677 123 0.0000 2.053745 55.8853 124 0.0000 2.098709 57.1088 125 0.0000 2.137767 58.1716 126 0.0000 2.144881 58.3652 127 0.0000 2.166922 58.9649 128 0.0000 2.260932 61.5231 129 0.0000 2.269379 61.7529 130 0.0000 2.305448 62.7344 131 0.0000 2.309104 62.8339 132 0.0000 2.373690 64.5914 133 0.0000 2.387073 64.9556 134 0.0000 2.414170 65.6929 135 0.0000 2.440215 66.4016 136 0.0000 2.473626 67.3108 137 0.0000 2.477113 67.4057 138 0.0000 2.495078 67.8945 139 0.0000 2.560391 69.6718 140 0.0000 2.672824 72.7312 141 0.0000 2.739980 74.5587 142 0.0000 2.768643 75.3386 143 0.0000 2.836203 77.1770 144 0.0000 2.885955 78.5308 145 0.0000 2.907145 79.1074 146 0.0000 2.933500 79.8246 147 0.0000 2.988197 81.3130 148 0.0000 3.002787 81.7100 149 0.0000 3.522235 95.8449 150 0.0000 3.575392 97.2914 151 0.0000 3.590095 97.6914 152 0.0000 3.732036 101.5539 153 0.0000 3.904869 106.2569 154 0.0000 3.906459 106.3002 155 0.0000 3.920497 106.6821 156 0.0000 3.923753 106.7707 157 0.0000 3.981835 108.3512 158 0.0000 4.005157 108.9859 159 0.0000 4.061145 110.5094 160 0.0000 4.124358 112.2295 161 0.0000 4.127435 112.3132 162 0.0000 4.189144 113.9924 163 0.0000 4.198453 114.2457 164 0.0000 4.209703 114.5518 165 0.0000 4.230743 115.1244 166 0.0000 4.290117 116.7400 167 0.0000 4.309174 117.2586 168 0.0000 4.320523 117.5674 169 0.0000 4.390882 119.4820 170 0.0000 4.404882 119.8629 171 0.0000 4.418029 120.2207 172 0.0000 4.455493 121.2401 173 0.0000 4.455610 121.2433 174 0.0000 4.474793 121.7653 175 0.0000 4.527146 123.1899 176 0.0000 4.533497 123.3627 177 0.0000 4.561132 124.1147 178 0.0000 4.604592 125.2973 179 0.0000 4.650012 126.5332 180 0.0000 4.654628 126.6589 181 0.0000 4.704271 128.0097 182 0.0000 4.785249 130.2132 183 0.0000 4.840894 131.7274 184 0.0000 4.848307 131.9291 185 0.0000 4.935701 134.3073 186 0.0000 4.978528 135.4726 187 0.0000 5.163196 140.4977 188 0.0000 5.192178 141.2863 189 0.0000 5.218682 142.0075 190 0.0000 5.228710 142.2804 191 0.0000 5.324119 144.8766 192 0.0000 5.427409 147.6873 193 0.0000 5.537985 150.6962 194 0.0000 5.711444 155.4163 195 0.0000 6.224836 169.3864 196 0.0000 6.422370 174.7616 197 0.0000 6.426868 174.8840 198 0.0000 6.532571 177.7603 199 0.0000 6.568737 178.7444 200 0.0000 6.750602 183.6932 201 0.0000 6.942705 188.9206 202 0.0000 7.151459 194.6011 203 0.0000 7.293475 198.4655 204 0.0000 7.332814 199.5360 205 0.0000 7.337681 199.6684 206 0.0000 7.390399 201.1030 207 0.0000 7.455006 202.8610 208 0.0000 7.482308 203.6039 209 0.0000 7.484677 203.6684 210 0.0000 7.707162 209.7225 211 0.0000 7.973490 216.9697 212 0.0000 7.974864 217.0071 213 0.0000 8.630384 234.8447 214 0.0000 8.838386 240.5047 215 0.0000 16.320657 444.1077 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 P : -0.173393 1 H : 0.047289 2 H : 0.047286 3 H : 0.057234 4 H : 0.300193 5 O : -0.477417 6 H : 0.198809 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 P s : 5.522992 s : 5.522992 pz : 3.162731 p : 9.381467 px : 3.097071 py : 3.121665 dz2 : 0.120955 d : 0.250161 dxz : 0.001595 dyz : 0.001883 dx2y2 : 0.122926 dxy : 0.002801 f0 : 0.005815 f : 0.018773 f+1 : 0.002264 f-1 : 0.002172 f+2 : 0.000308 f-2 : 0.000428 f+3 : 0.003823 f-3 : 0.003964 1 H s : 0.936253 s : 0.936253 pz : -0.000493 p : 0.016069 px : 0.016875 py : -0.000314 dz2 : -0.000461 d : 0.000390 dxz : 0.000303 dyz : 0.000002 dx2y2 : 0.000188 dxy : 0.000358 2 H s : 0.936248 s : 0.936248 pz : -0.000489 p : 0.016076 px : -0.000917 py : 0.017482 dz2 : -0.000461 d : 0.000390 dxz : -0.000018 dyz : 0.000322 dx2y2 : 0.000279 dxy : 0.000267 3 H s : 0.931309 s : 0.931309 pz : 0.016072 p : 0.011306 px : -0.002696 py : -0.002070 dz2 : 0.000687 d : 0.000152 dxz : 0.000224 dyz : 0.000187 dx2y2 : -0.000916 dxy : -0.000030 4 H s : 0.619680 s : 0.619680 pz : 0.016207 p : 0.045086 px : 0.017261 py : 0.011617 dz2 : 0.005742 d : 0.035041 dxz : 0.005182 dyz : 0.005666 dx2y2 : 0.012578 dxy : 0.005873 5 O s : 3.891068 s : 3.891068 pz : 1.280050 p : 4.566566 px : 1.661853 py : 1.624663 dz2 : 0.007742 d : 0.018614 dxz : 0.001986 dyz : 0.002284 dx2y2 : 0.001385 dxy : 0.005216 f0 : 0.000351 f : 0.001170 f+1 : 0.000080 f-1 : 0.000083 f+2 : 0.000008 f-2 : 0.000180 f+3 : 0.000271 f-3 : 0.000197 6 H s : 0.678064 s : 0.678064 pz : 0.022948 p : 0.105125 px : 0.041875 py : 0.040302 dz2 : 0.000799 d : 0.018002 dxz : 0.008675 dyz : 0.008411 dx2y2 : 0.000074 dxy : 0.000042 ------------------------ MULLIKEN OVERLAP CHARGES ------------------------ B( 0-P , 1-H ) : 0.8024 B( 0-P , 2-H ) : 0.8023 B( 0-P , 3-H ) : 0.7908 B( 0-P , 5-O ) : -0.0659 B( 4-H , 5-O ) : 0.4614 B( 4-H , 6-H ) : 0.0552 B( 5-O , 6-H ) : 0.5846 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 P : 1.424117 1 H : -0.416845 2 H : -0.416880 3 H : -0.409904 4 H : -0.676665 5 O : 1.012633 6 H : -0.516456 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 P s : 4.722174 s : 4.722174 pz : 2.821438 p : 8.391608 px : 2.777979 py : 2.792191 dz2 : 0.160721 d : 0.369916 dxz : 0.012601 dyz : 0.014296 dx2y2 : 0.167984 dxy : 0.014315 f0 : 0.027317 f : 0.092185 f+1 : 0.011349 f-1 : 0.011196 f+2 : 0.000832 f-2 : 0.004005 f+3 : 0.019566 f-3 : 0.017920 1 H s : 0.828046 s : 0.828046 pz : 0.098206 p : 0.378657 px : 0.186251 py : 0.094200 dz2 : 0.018479 d : 0.210142 dxz : 0.072424 dyz : 0.000336 dx2y2 : 0.048404 dxy : 0.070498 2 H s : 0.828052 s : 0.828052 pz : 0.098214 p : 0.378681 px : 0.092761 py : 0.187705 dz2 : 0.018480 d : 0.210147 dxz : 0.000104 dyz : 0.072657 dx2y2 : 0.052531 dxy : 0.066375 3 H s : 0.826308 s : 0.826308 pz : 0.189271 p : 0.374201 px : 0.091441 py : 0.093489 dz2 : 0.068268 d : 0.209395 dxz : 0.065949 dyz : 0.067069 dx2y2 : 0.007773 dxy : 0.000335 4 H s : 0.603561 s : 0.603561 pz : 0.161542 p : 0.643713 px : 0.234811 py : 0.247360 dz2 : 0.070885 d : 0.429391 dxz : 0.064942 dyz : 0.073348 dx2y2 : 0.111743 dxy : 0.108473 5 O s : 3.009784 s : 3.009784 pz : 1.185148 p : 3.893026 px : 1.359172 py : 1.348707 dz2 : 0.037840 d : 0.070068 dxz : 0.007282 dyz : 0.008591 dx2y2 : 0.000688 dxy : 0.015666 f0 : 0.006929 f : 0.014489 f+1 : 0.000981 f-1 : 0.001189 f+2 : 0.000056 f-2 : 0.002394 f+3 : 0.001805 f-3 : 0.001134 6 H s : 0.594712 s : 0.594712 pz : 0.243710 p : 0.555891 px : 0.156876 py : 0.155304 dz2 : 0.114898 d : 0.365853 dxz : 0.123764 dyz : 0.124703 dx2y2 : 0.001809 dxy : 0.000679 --------------------------------- LOEWDIN BOND ORDERS (THRESH 0.050000) --------------------------------- B( 0-P , 1-H ) : 1.2849 B( 0-P , 2-H ) : 1.2850 B( 0-P , 3-H ) : 1.2775 B( 0-P , 4-H ) : 0.2331 B( 0-P , 5-O ) : 0.0813 B( 1-H , 2-H ) : 0.3459 B( 1-H , 3-H ) : 0.3442 B( 2-H , 3-H ) : 0.3442 B( 4-H , 5-O ) : 1.7858 B( 4-H , 6-H ) : 0.5188 B( 5-O , 6-H ) : 1.7971 ------------------------------------------ LOEWDIN REDUCED ORBITAL POPULATIONS PER MO ------------------------------------------- THRESHOLD FOR PRINTING IS 0.1% 0 1 2 3 4 5 -79.95720 -20.54862 -7.50012 -5.39379 -5.39378 -5.39284 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 P s 99.8 0.0 90.6 0.0 0.0 0.1 0 P pz 0.0 0.0 0.0 0.0 59.1 39.3 0 P px 0.0 0.0 0.0 52.8 18.2 27.4 0 P py 0.0 0.0 0.0 45.5 21.0 31.9 1 H s 0.0 0.0 0.3 0.1 0.0 0.0 1 H px 0.0 0.0 1.2 0.3 0.1 0.1 1 H dz2 0.0 0.0 0.4 0.0 0.0 0.0 1 H dxz 0.0 0.0 0.0 0.0 0.2 0.1 1 H dx2y2 0.0 0.0 1.2 0.1 0.0 0.0 1 H dxy 0.0 0.0 0.0 0.1 0.1 0.1 2 H s 0.0 0.0 0.3 0.1 0.0 0.0 2 H py 0.0 0.0 1.2 0.3 0.1 0.1 2 H dz2 0.0 0.0 0.4 0.0 0.0 0.0 2 H dyz 0.0 0.0 0.0 0.0 0.2 0.1 2 H dx2y2 0.0 0.0 1.2 0.1 0.0 0.0 2 H dxy 0.0 0.0 0.0 0.1 0.1 0.1 3 H s 0.0 0.0 0.3 0.0 0.2 0.0 3 H pz 0.0 0.0 1.2 0.0 0.4 0.1 3 H dz2 0.0 0.0 1.6 0.0 0.2 0.0 3 H dxz 0.0 0.0 0.0 0.1 0.0 0.1 3 H dyz 0.0 0.0 0.0 0.1 0.0 0.1 4 H s 0.0 0.1 0.0 0.0 0.0 0.0 4 H px 0.0 0.3 0.0 0.0 0.0 0.0 4 H py 0.0 0.3 0.0 0.0 0.0 0.0 4 H dxz 0.0 0.1 0.0 0.0 0.0 0.0 4 H dyz 0.0 0.1 0.0 0.0 0.0 0.0 4 H dxy 0.0 0.4 0.0 0.0 0.0 0.0 5 O s 0.0 97.0 0.0 0.0 0.0 0.0 6 H s 0.0 0.1 0.0 0.0 0.0 0.0 6 H pz 0.0 0.7 0.0 0.0 0.0 0.0 6 H dz2 0.0 0.6 0.0 0.0 0.0 0.0 6 7 8 9 10 11 -1.33295 -0.86818 -0.69785 -0.56852 -0.53621 -0.53599 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 38.1 0.0 0.0 0.0 0.0 0 P pz 0.1 0.6 0.1 0.2 0.0 22.3 0 P px 0.1 0.5 0.2 0.1 19.5 6.5 0 P py 0.1 0.5 0.2 0.1 16.8 7.5 0 P dz2 0.0 0.0 0.0 0.0 0.0 8.0 0 P dxz 0.1 0.0 0.1 0.1 0.1 0.1 0 P dyz 0.1 0.0 0.1 0.1 0.0 0.2 0 P dx2y2 0.0 0.0 0.0 0.0 8.3 0.0 0 P dxy 0.1 0.0 0.2 0.0 0.1 0.2 0 P f0 0.0 0.2 0.0 0.0 0.0 0.9 0 P f+1 0.0 0.1 0.0 0.0 0.3 0.0 0 P f-1 0.0 0.1 0.0 0.0 0.3 0.0 0 P f-2 0.0 0.0 0.1 0.1 0.0 0.0 0 P f+3 0.0 0.2 0.0 0.0 0.3 0.3 0 P f-3 0.0 0.1 0.0 0.0 0.4 0.2 1 H s 0.0 12.5 0.1 0.0 19.1 6.4 1 H pz 0.0 0.1 0.0 0.0 0.0 2.6 1 H px 0.0 5.8 0.0 0.0 0.6 0.2 1 H py 0.0 0.0 0.0 0.0 2.0 0.7 1 H dz2 0.0 0.2 0.0 0.0 0.1 0.1 1 H dxz 0.0 0.0 0.0 0.0 0.0 1.8 1 H dx2y2 0.0 0.7 0.0 0.0 0.0 0.1 1 H dxy 0.0 0.0 0.0 0.0 1.4 0.6 2 H s 0.0 12.5 0.1 0.0 19.2 6.3 2 H pz 0.0 0.1 0.0 0.0 0.0 2.6 2 H px 0.0 0.2 0.0 0.0 2.1 0.7 2 H py 0.0 5.7 0.0 0.0 0.6 0.2 2 H dz2 0.0 0.2 0.0 0.0 0.1 0.1 2 H dyz 0.0 0.0 0.0 0.0 0.0 1.8 2 H dx2y2 0.0 0.6 0.0 0.0 0.1 0.2 2 H dxy 0.0 0.1 0.0 0.0 1.4 0.5 3 H s 0.0 12.5 0.0 0.0 0.0 25.5 3 H pz 0.0 5.5 0.0 0.0 0.0 0.8 3 H px 0.0 0.2 0.0 0.0 2.1 0.7 3 H py 0.0 0.2 0.0 0.0 1.8 0.8 3 H dz2 0.0 0.7 0.0 0.0 0.0 0.1 3 H dxz 0.0 0.1 0.0 0.0 1.4 0.5 3 H dyz 0.0 0.1 0.0 0.0 1.2 0.5 3 H dx2y2 0.0 0.0 0.0 0.0 0.4 0.0 4 H s 12.0 0.4 12.6 3.6 0.0 0.0 4 H pz 1.9 0.2 2.3 2.7 0.0 0.1 4 H px 3.4 0.2 0.7 1.4 0.1 0.0 4 H py 4.0 0.3 0.8 1.7 0.0 0.0 4 H dz2 0.1 0.0 0.8 2.5 0.0 0.0 4 H dxz 0.8 0.0 1.0 0.5 0.0 0.0 4 H dyz 0.9 0.0 1.1 0.5 0.0 0.0 4 H dxy 1.7 0.0 0.4 1.8 0.0 0.0 5 O s 47.9 0.0 0.0 5.3 0.0 0.0 5 O pz 0.4 0.1 40.9 17.7 0.0 0.0 5 O px 0.4 0.1 7.2 21.0 0.0 0.0 5 O py 0.5 0.1 8.3 25.0 0.0 0.0 5 O dz2 0.1 0.0 1.5 0.3 0.0 0.0 5 O dxz 0.0 0.0 0.2 0.1 0.0 0.0 5 O dyz 0.0 0.0 0.3 0.1 0.0 0.0 5 O dxy 0.1 0.0 0.5 0.1 0.0 0.0 5 O f0 0.1 0.0 0.1 0.2 0.0 0.0 6 H s 12.4 0.0 12.9 4.0 0.0 0.0 6 H pz 9.1 0.0 1.3 1.0 0.0 0.0 6 H px 0.0 0.0 1.1 2.1 0.0 0.0 6 H py 0.0 0.0 1.3 2.5 0.0 0.0 6 H dz2 3.2 0.0 1.2 0.6 0.0 0.0 6 H dxz 0.0 0.0 0.9 2.0 0.0 0.0 6 H dyz 0.0 0.0 1.1 2.4 0.0 0.0 12 13 14 15 16 17 -0.49201 -0.40302 0.02497 0.04387 0.04948 0.05146 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 7.4 1.7 0.1 0.0 0.0 0 P pz 0.0 19.3 0.1 7.0 0.0 11.6 0 P px 0.0 13.6 0.8 0.2 13.4 4.9 0 P py 0.0 15.9 0.9 0.2 11.6 5.6 0 P dz2 0.0 0.0 0.0 0.1 0.0 1.7 0 P dxz 0.0 0.2 0.0 0.0 0.0 0.0 0 P dyz 0.0 0.2 0.0 0.0 0.0 0.0 0 P dx2y2 0.1 0.0 0.0 0.0 1.5 0.0 0 P dxy 0.0 0.1 0.0 0.0 0.0 0.0 0 P f0 0.0 0.2 0.0 0.0 0.0 0.0 0 P f-1 0.0 0.1 0.0 0.0 0.0 0.0 0 P f+3 0.0 0.2 0.0 0.0 0.0 0.0 0 P f-3 0.0 0.1 0.0 0.0 0.0 0.0 1 H s 0.0 2.8 26.7 3.2 35.1 11.5 1 H pz 0.0 2.2 0.0 0.0 0.0 0.0 1 H px 0.0 1.0 1.1 0.2 1.3 0.3 1 H py 0.0 1.8 0.0 0.0 0.0 0.0 1 H dxz 0.0 1.4 0.0 0.0 0.0 0.1 1 H dx2y2 0.0 0.3 0.0 0.0 0.0 0.0 1 H dxy 0.0 1.2 0.0 0.0 0.1 0.0 2 H s 0.0 2.8 26.8 3.2 35.2 11.3 2 H pz 0.0 2.2 0.0 0.0 0.0 0.0 2 H px 0.0 1.6 0.1 0.0 0.0 0.0 2 H py 0.0 1.2 1.0 0.1 1.3 0.3 2 H dyz 0.0 1.4 0.0 0.0 0.0 0.1 2 H dx2y2 0.0 0.5 0.0 0.0 0.0 0.0 2 H dxy 0.0 1.0 0.0 0.0 0.1 0.0 3 H s 0.0 2.8 18.9 12.1 0.0 43.4 3 H pz 0.0 1.5 1.0 0.2 0.0 1.7 3 H px 0.0 1.5 0.0 0.0 0.0 0.0 3 H py 0.0 1.8 0.0 0.0 0.0 0.0 3 H dz2 0.0 0.8 0.0 0.0 0.0 0.0 3 H dxz 0.0 1.0 0.0 0.0 0.1 0.0 3 H dyz 0.0 1.2 0.0 0.0 0.1 0.1 4 H s 0.0 1.5 4.7 1.2 0.0 2.8 4 H pz 0.0 0.9 0.0 0.0 0.0 0.0 4 H px 4.4 1.4 0.0 0.0 0.0 0.0 4 H py 3.7 1.6 0.0 0.0 0.0 0.0 4 H dxz 0.4 0.5 0.0 0.1 0.0 0.0 4 H dyz 0.4 0.5 0.0 0.1 0.0 0.0 4 H dx2y2 5.5 0.0 0.0 0.0 0.0 0.0 4 H dxy 0.0 1.0 0.0 0.0 0.0 0.0 5 O s 0.0 0.3 0.1 0.2 0.0 0.1 5 O pz 0.0 0.2 0.3 4.4 0.0 0.0 5 O px 38.4 0.8 0.0 0.1 0.0 0.2 5 O py 32.5 1.0 0.0 0.2 0.0 0.2 6 H s 0.0 0.2 14.5 63.5 0.0 3.5 6 H pz 0.0 0.1 0.5 3.2 0.0 0.2 6 H px 4.5 0.0 0.0 0.0 0.0 0.0 6 H py 3.8 0.1 0.0 0.1 0.0 0.0 6 H dxz 3.2 0.0 0.0 0.0 0.0 0.0 6 H dyz 2.7 0.0 0.0 0.0 0.0 0.0 18 19 20 21 22 23 0.07704 0.08593 0.08935 0.11286 0.13287 0.15534 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.7 0.7 0.0 2.9 50.0 4.8 0 P pz 1.8 50.8 0.0 2.9 0.3 1.9 0 P px 10.0 0.6 23.4 15.4 0.5 2.2 0 P py 11.7 0.7 19.9 18.2 0.6 2.6 0 P dz2 3.9 14.5 0.0 2.9 0.2 3.5 0 P dxz 0.1 1.6 0.1 1.8 0.0 6.8 0 P dyz 0.1 1.9 0.1 2.1 0.0 7.9 0 P dx2y2 0.0 0.0 19.6 0.0 0.0 0.0 0 P dxy 0.6 0.0 0.1 8.4 2.4 0.5 0 P f0 0.0 0.2 0.0 0.0 0.2 0.0 0 P f+3 0.0 0.0 0.1 0.1 0.1 0.0 0 P f-3 0.0 0.0 0.2 0.0 0.1 0.0 1 H s 0.4 0.8 5.4 1.9 2.3 1.3 1 H pz 0.1 2.9 0.0 0.1 0.2 0.9 1 H px 0.3 0.3 2.0 0.1 5.6 2.4 1 H py 0.0 0.1 2.1 4.5 0.4 0.0 1 H dz2 0.0 0.3 0.0 0.1 0.1 0.0 1 H dyz 0.0 0.0 0.0 0.0 0.0 0.1 1 H dx2y2 0.0 0.0 0.2 0.0 0.5 0.1 1 H dxy 0.0 0.0 0.0 0.2 0.0 0.1 2 H s 0.4 0.7 5.4 1.9 2.3 1.3 2 H pz 0.1 2.9 0.0 0.1 0.2 0.9 2 H px 0.1 0.2 1.8 4.4 0.6 0.1 2 H py 0.3 0.3 2.3 0.3 5.4 2.4 2 H dz2 0.0 0.3 0.0 0.1 0.1 0.0 2 H dx2y2 0.0 0.0 0.2 0.0 0.5 0.0 2 H dxy 0.0 0.0 0.0 0.2 0.0 0.1 3 H s 4.1 6.1 0.0 0.5 2.2 1.8 3 H pz 0.8 1.9 0.0 0.6 4.2 0.0 3 H px 0.1 0.1 2.1 1.5 0.1 1.0 3 H py 0.1 0.1 1.8 1.8 0.1 1.1 3 H dz2 0.2 0.0 0.0 0.0 0.7 0.1 3 H dxz 0.0 0.0 0.0 0.1 0.0 0.1 3 H dyz 0.0 0.1 0.0 0.1 0.0 0.1 3 H dx2y2 0.0 0.0 0.3 0.0 0.0 0.0 4 H s 50.2 1.0 0.0 18.2 3.0 2.2 4 H pz 0.1 1.5 0.0 0.4 0.4 3.2 4 H px 0.1 0.0 1.1 0.2 0.5 0.1 4 H py 0.1 0.1 1.0 0.3 0.6 0.1 4 H dz2 0.0 0.0 0.0 0.0 0.0 0.2 4 H dxz 0.0 0.1 0.1 0.0 0.1 0.2 4 H dyz 0.0 0.1 0.0 0.0 0.1 0.3 4 H dx2y2 0.0 0.0 0.3 0.0 0.0 0.0 4 H dxy 0.2 0.0 0.0 0.1 0.1 0.0 5 O s 0.3 0.1 0.0 2.4 4.5 10.2 5 O pz 7.2 0.3 0.0 1.7 1.9 15.4 5 O px 1.0 0.9 5.3 0.9 3.3 4.9 5 O py 1.2 1.0 4.5 1.0 3.9 5.8 5 O dxy 0.1 0.0 0.0 0.0 0.0 0.3 6 H s 2.1 4.1 0.0 0.7 0.8 5.2 6 H pz 0.7 0.2 0.0 0.3 0.8 4.4 6 H px 0.0 0.9 0.1 0.1 0.0 1.2 6 H py 0.0 1.0 0.1 0.1 0.0 1.4 6 H dz2 0.1 0.0 0.0 0.1 0.0 0.1 6 H dxz 0.0 0.1 0.0 0.0 0.0 0.1 6 H dyz 0.0 0.1 0.0 0.0 0.0 0.1 6 H dxy 0.0 0.0 0.0 0.0 0.0 0.1 24 25 26 27 28 29 0.15885 0.15943 0.17320 0.18683 0.19518 0.20039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.8 0.0 0.0 0.1 0.2 0.0 0 P pz 16.9 0.0 0.0 0.0 1.0 0.0 0 P px 2.9 15.3 1.4 1.0 0.7 2.0 0 P py 3.7 12.8 1.3 1.2 0.8 1.6 0 P dz2 23.1 0.0 0.0 0.1 0.1 0.0 0 P dxz 1.0 0.0 13.6 4.0 0.8 21.5 0 P dyz 1.2 0.0 11.7 4.4 0.8 18.5 0 P dx2y2 0.0 26.1 0.2 0.1 0.1 0.5 0 P dxy 0.7 0.2 0.0 18.7 12.2 0.0 0 P f0 0.2 0.0 0.0 0.0 0.1 0.0 0 P f+1 0.0 0.1 0.0 0.0 0.0 0.1 0 P f-1 0.0 0.1 0.0 0.0 0.0 0.1 0 P f-2 0.0 0.0 0.0 0.2 0.3 0.0 0 P f-3 0.0 0.1 0.0 0.0 0.0 0.1 1 H s 2.2 8.9 0.6 0.4 0.1 0.6 1 H pz 1.6 0.0 2.2 1.1 0.2 6.5 1 H px 1.2 8.5 0.0 0.1 0.6 0.1 1 H py 0.1 0.7 0.4 2.7 3.7 1.4 1 H dz2 0.8 0.1 0.0 0.0 0.0 0.0 1 H dxz 0.6 0.0 0.0 0.0 0.0 0.1 1 H dyz 0.0 0.0 0.5 0.2 0.0 0.6 1 H dx2y2 0.0 0.4 0.0 0.0 0.0 0.0 1 H dxy 0.2 0.5 0.0 0.0 0.0 0.1 2 H s 2.3 8.7 0.6 0.4 0.1 0.6 2 H pz 1.6 0.0 2.2 1.0 0.2 6.5 2 H px 0.1 0.5 0.4 2.7 3.9 1.4 2 H py 1.3 8.6 0.0 0.0 0.4 0.0 2 H dz2 0.8 0.1 0.0 0.0 0.0 0.0 2 H dxz 0.0 0.0 0.4 0.2 0.0 0.6 2 H dyz 0.6 0.0 0.0 0.0 0.0 0.0 2 H dx2y2 0.0 0.3 0.0 0.0 0.0 0.0 2 H dxy 0.2 0.7 0.0 0.0 0.0 0.0 3 H s 10.7 0.0 0.0 0.0 0.8 0.0 3 H pz 12.3 0.0 0.0 0.0 0.4 0.0 3 H px 0.1 0.8 4.1 2.6 1.0 1.8 3 H py 0.1 0.7 3.6 2.9 1.1 1.6 3 H dz2 0.1 0.0 0.0 0.0 0.0 0.0 3 H dxz 0.1 0.8 0.0 0.0 0.0 0.0 3 H dyz 0.2 0.6 0.0 0.0 0.0 0.0 3 H dx2y2 0.0 0.9 0.0 0.0 0.0 0.1 3 H dxy 0.0 0.0 0.0 0.6 0.5 0.0 4 H s 0.3 0.0 0.0 5.3 1.1 0.0 4 H pz 0.3 0.0 0.0 0.7 1.6 0.0 4 H px 0.2 0.5 0.3 0.6 0.3 1.0 4 H py 0.3 0.4 0.2 0.7 0.4 0.8 4 H dz2 0.1 0.0 0.0 0.8 0.1 0.0 4 H dxz 0.1 0.2 0.0 0.2 0.0 0.1 4 H dyz 0.1 0.2 0.0 0.2 0.0 0.0 4 H dx2y2 0.0 0.5 0.3 0.0 0.0 0.7 4 H dxy 0.2 0.0 0.0 0.2 0.0 0.0 5 O s 2.2 0.0 0.0 14.9 0.8 0.0 5 O pz 0.7 0.0 0.0 0.6 14.3 0.0 5 O px 2.0 0.8 26.4 3.2 19.0 15.2 5 O py 2.4 0.6 22.5 3.8 22.6 12.7 5 O dz2 0.1 0.0 0.0 0.8 0.3 0.0 5 O dx2y2 0.0 0.1 0.3 0.0 0.0 1.2 5 O dxy 0.0 0.0 0.0 0.2 0.7 0.0 6 H s 0.9 0.0 0.0 6.7 2.7 0.0 6 H pz 1.2 0.0 0.0 13.4 0.2 0.0 6 H px 0.4 0.0 3.3 0.9 2.2 0.5 6 H py 0.4 0.0 2.9 1.1 2.6 0.4 6 H dz2 0.0 0.0 0.0 0.2 0.0 0.0 6 H dxz 0.0 0.0 0.2 0.0 0.1 0.0 6 H dyz 0.0 0.0 0.2 0.1 0.1 0.0 6 H dx2y2 0.0 0.0 0.1 0.0 0.0 0.6 6 H dxy 0.1 0.0 0.0 0.2 0.3 0.0 30 31 32 33 34 35 0.23074 0.25310 0.26960 0.27341 0.27625 0.27756 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 1.0 1.8 0.0 0.3 0.0 1.2 0 P pz 4.0 1.4 0.0 7.8 0.0 0.3 0 P px 1.6 1.9 5.8 1.8 1.8 2.0 0 P py 1.9 2.2 5.0 2.2 1.6 2.3 0 P dz2 2.3 1.7 0.0 12.0 0.0 6.5 0 P dxz 7.6 1.6 1.2 0.6 1.3 0.3 0 P dyz 9.0 1.8 1.0 0.6 1.1 0.4 0 P dx2y2 0.0 0.1 12.7 0.0 6.0 0.0 0 P dxy 1.5 9.7 0.1 1.5 0.0 2.2 0 P f0 0.4 0.0 0.0 0.3 0.0 3.1 0 P f+1 0.0 0.0 0.5 0.3 1.6 0.0 0 P f-1 0.0 0.0 0.4 0.3 1.4 0.0 0 P f+2 0.0 0.0 0.6 0.0 0.7 0.0 0 P f+3 0.0 0.7 0.0 0.1 0.3 0.5 0 P f-3 0.0 0.5 0.1 0.1 0.6 0.3 1 H s 0.4 0.6 2.2 0.4 0.9 0.9 1 H pz 3.1 1.0 1.8 5.4 1.9 2.7 1 H px 0.6 0.5 16.3 5.0 9.5 3.5 1 H py 0.5 8.0 1.3 2.9 0.0 0.2 1 H dz2 0.1 0.0 0.4 0.0 0.6 0.0 1 H dxz 0.0 0.0 0.1 0.2 0.2 0.4 1 H dyz 0.6 0.4 0.0 0.0 0.0 0.3 1 H dx2y2 0.1 0.3 0.4 0.4 0.2 0.3 1 H dxy 0.1 0.2 0.0 0.0 0.0 0.0 2 H s 0.4 0.6 2.2 0.4 0.9 0.8 2 H pz 3.2 1.0 1.9 5.3 1.8 2.9 2 H px 0.4 8.3 2.0 2.4 0.0 0.1 2 H py 0.7 0.2 15.4 5.5 10.0 3.3 2 H dz2 0.1 0.0 0.4 0.0 0.6 0.0 2 H dxz 0.6 0.4 0.0 0.0 0.0 0.3 2 H dyz 0.0 0.0 0.1 0.2 0.2 0.5 2 H dx2y2 0.1 0.2 0.4 0.4 0.3 0.3 2 H dxy 0.1 0.3 0.0 0.0 0.0 0.0 3 H s 0.8 0.7 0.0 4.0 0.0 1.2 3 H pz 0.0 0.7 0.0 23.9 0.0 6.9 3 H px 2.1 0.1 6.6 0.0 1.5 0.2 3 H py 2.4 0.1 5.6 0.0 1.3 0.3 3 H dz2 0.1 0.0 0.0 1.3 0.0 0.5 3 H dxz 0.0 0.0 0.1 0.0 0.3 0.0 3 H dyz 0.0 0.0 0.1 0.0 0.3 0.0 3 H dx2y2 0.0 0.0 0.2 0.0 0.6 0.0 3 H dxy 0.3 1.4 0.0 0.0 0.0 0.3 4 H s 10.8 0.3 0.0 1.4 0.0 0.5 4 H pz 0.4 0.5 0.0 1.1 0.0 1.0 4 H px 1.5 0.5 1.3 0.9 0.8 0.1 4 H py 1.7 0.6 1.1 1.0 0.7 0.2 4 H dz2 0.1 0.3 0.0 0.6 0.0 0.3 4 H dxz 0.3 0.4 0.0 0.2 1.8 0.0 4 H dyz 0.3 0.5 0.0 0.3 1.5 0.0 4 H dx2y2 0.0 0.0 1.3 0.0 0.0 0.0 4 H dxy 0.1 0.0 0.0 0.0 0.0 2.4 5 O s 3.6 6.4 0.0 1.3 0.0 21.3 5 O pz 19.1 17.8 0.0 0.2 0.0 0.9 5 O px 2.5 0.1 0.3 0.3 1.9 0.3 5 O py 3.0 0.1 0.2 0.3 1.6 0.4 5 O dz2 0.0 1.2 0.0 0.9 0.0 1.9 5 O dxz 0.1 1.4 0.2 0.0 2.4 0.1 5 O dyz 0.2 1.6 0.2 0.0 2.0 0.2 5 O dx2y2 0.0 0.0 0.2 0.0 0.1 0.0 5 O dxy 2.1 0.1 0.0 0.0 0.0 0.5 6 H s 1.6 3.5 0.0 1.1 0.0 1.9 6 H pz 3.6 5.3 0.0 3.6 0.0 16.2 6 H px 0.3 4.4 5.2 0.0 19.8 1.2 6 H py 0.4 5.4 4.4 0.1 16.4 1.7 6 H dz2 0.7 0.2 0.0 0.6 0.0 2.8 6 H dxz 0.0 0.3 0.3 0.0 1.7 0.1 6 H dyz 0.0 0.4 0.2 0.0 1.4 0.1 6 H dx2y2 0.0 0.0 0.1 0.0 0.1 0.0 6 H dxy 1.1 0.0 0.0 0.0 0.0 0.5 36 37 38 39 40 41 0.28701 0.29990 0.32546 0.33094 0.33202 0.33634 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 9.8 8.0 0.0 0.0 4.2 0.0 0 P pz 0.7 4.0 0.0 0.0 1.2 0.0 0 P px 0.7 0.8 0.0 0.4 0.0 0.7 0 P py 0.8 1.0 0.0 0.3 0.0 0.6 0 P dz2 4.2 7.1 0.0 0.0 12.2 0.0 0 P dxz 0.4 4.3 0.0 3.1 1.4 2.4 0 P dyz 0.4 5.1 0.0 2.3 2.2 1.9 0 P dx2y2 0.0 0.0 0.6 1.3 0.0 25.1 0 P dxy 2.9 0.7 0.0 0.0 3.9 0.2 0 P f0 0.1 6.8 0.0 0.0 0.9 0.0 0 P f+1 2.3 0.1 2.6 0.4 0.4 2.3 0 P f-1 2.6 0.1 2.2 0.3 0.5 1.9 0 P f+2 0.0 0.0 2.9 6.3 0.0 0.8 0 P f-2 0.1 0.6 0.0 0.0 0.4 0.0 0 P f+3 2.1 0.5 0.8 1.5 4.0 1.5 0 P f-3 1.3 0.3 1.3 1.8 2.8 2.5 1 H s 3.8 1.2 0.1 0.4 1.5 2.7 1 H pz 0.1 1.7 9.9 11.9 0.2 0.9 1 H px 4.4 2.7 0.1 0.6 1.5 2.2 1 H py 0.0 0.2 12.4 6.9 4.2 2.9 1 H dz2 0.6 0.0 0.8 0.4 0.7 0.3 1 H dxz 0.0 0.1 1.9 2.1 0.0 0.1 1 H dyz 0.0 0.6 0.0 0.1 0.3 0.0 1 H dx2y2 0.4 0.5 0.2 0.1 0.5 0.1 1 H dxy 0.0 0.0 2.4 1.1 0.8 0.4 2 H s 3.8 1.2 0.1 0.3 1.5 2.7 2 H pz 0.1 1.8 9.9 11.5 0.6 0.9 2 H px 0.1 0.4 12.4 7.9 3.7 2.5 2 H py 4.3 2.6 0.0 0.4 1.2 2.6 2 H dz2 0.6 0.0 0.8 0.3 0.8 0.3 2 H dxz 0.0 0.6 0.0 0.0 0.3 0.0 2 H dyz 0.0 0.1 1.9 2.1 0.1 0.1 2 H dx2y2 0.4 0.4 0.4 0.2 0.3 0.1 2 H dxy 0.0 0.1 2.1 1.1 0.8 0.3 3 H s 1.5 6.7 0.0 0.0 0.7 0.0 3 H pz 3.9 10.3 0.0 0.0 3.4 0.0 3 H px 6.4 2.0 14.8 0.1 1.0 1.6 3 H py 7.4 2.3 12.7 0.1 1.2 1.3 3 H dz2 0.5 1.5 0.0 0.0 0.5 0.0 3 H dxz 0.5 0.2 2.4 0.1 0.2 0.2 3 H dyz 0.6 0.2 2.1 0.1 0.2 0.1 3 H dx2y2 0.0 0.0 1.0 1.4 0.0 0.9 3 H dxy 0.1 0.3 0.0 0.0 0.0 0.0 4 H s 0.2 0.2 0.0 0.0 2.0 0.0 4 H pz 1.4 0.8 0.0 0.0 4.8 0.0 4 H px 0.9 0.7 0.0 11.3 0.3 1.3 4 H py 1.1 0.8 0.0 9.5 0.4 1.1 4 H dz2 0.1 0.2 0.0 0.0 0.0 0.0 4 H dxz 0.0 0.1 0.0 0.0 0.0 0.0 4 H dyz 0.0 0.1 0.0 0.0 0.0 0.0 4 H dx2y2 0.0 0.0 0.0 0.8 0.0 0.1 4 H dxy 0.3 0.0 0.0 0.0 0.0 0.0 5 O s 0.1 1.7 0.0 0.0 0.6 0.0 5 O pz 3.1 3.4 0.0 0.0 1.0 0.0 5 O px 0.9 0.6 0.0 0.2 2.3 2.9 5 O py 1.0 0.7 0.0 0.2 2.7 2.4 5 O dz2 1.2 0.9 0.0 0.0 0.0 0.0 5 O dxz 0.0 0.0 0.0 0.7 2.0 0.8 5 O dyz 0.0 0.1 0.0 0.5 2.6 0.6 5 O dx2y2 0.0 0.0 0.0 2.7 0.0 1.9 5 O dxy 0.5 0.1 0.0 0.0 0.3 0.0 6 H s 0.5 0.8 0.0 0.0 0.2 0.0 6 H pz 7.0 5.5 0.0 0.0 2.5 0.0 6 H px 4.9 1.9 0.2 2.8 6.2 11.9 6 H py 5.9 2.2 0.2 1.8 8.3 9.9 6 H dz2 1.2 1.0 0.0 0.0 0.9 0.0 6 H dxz 0.7 0.4 0.0 0.6 1.1 1.9 6 H dyz 0.8 0.5 0.0 0.4 1.4 1.6 6 H dx2y2 0.0 0.0 0.0 1.8 0.0 0.2 42 43 44 45 46 47 0.34533 0.35757 0.37072 0.37398 0.39719 0.40882 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 9.4 5.7 1.3 0.0 4.0 0.7 0 P pz 0.5 3.5 6.7 0.0 1.3 1.4 0 P px 0.6 1.5 1.7 7.3 1.5 1.9 0 P py 0.7 1.7 2.0 6.2 1.8 2.2 0 P dz2 1.0 2.0 9.2 0.0 0.0 8.9 0 P dxz 7.0 0.7 0.0 1.4 2.2 0.6 0 P dyz 8.2 0.8 0.1 1.2 2.5 0.6 0 P dx2y2 0.0 0.0 0.0 14.8 0.0 0.0 0 P dxy 7.0 0.4 1.5 0.1 1.4 5.6 0 P f0 0.0 0.6 0.2 0.0 0.1 1.2 0 P f+1 0.0 0.6 0.8 0.0 0.2 1.1 0 P f-1 0.0 0.7 0.9 0.0 0.2 1.3 0 P f-2 13.8 0.2 0.0 0.0 2.3 0.2 0 P f+3 0.6 0.1 0.1 0.0 0.1 0.4 0 P f-3 0.4 0.1 0.0 0.0 0.1 0.3 1 H s 0.7 1.3 0.4 4.4 4.6 2.0 1 H pz 2.5 4.3 10.3 0.3 0.6 0.2 1 H px 0.7 7.5 0.2 3.7 8.0 1.4 1 H py 3.9 0.1 0.2 8.6 0.2 6.4 1 H dz2 0.0 0.2 0.0 0.2 1.0 0.1 1 H dxz 0.4 1.3 5.0 0.2 0.2 0.0 1 H dyz 2.3 0.1 0.0 0.0 0.0 0.1 1 H dx2y2 0.1 2.5 0.1 0.4 1.9 0.1 1 H dxy 0.7 0.0 0.0 4.2 0.2 2.9 2 H s 0.6 1.3 0.4 4.4 4.6 2.1 2 H pz 2.4 4.3 10.3 0.3 0.6 0.2 2 H px 3.8 0.1 0.1 8.2 0.4 6.5 2 H py 0.7 7.4 0.2 4.1 7.8 1.3 2 H dz2 0.0 0.2 0.0 0.2 1.0 0.1 2 H dxz 2.4 0.2 0.0 0.0 0.0 0.1 2 H dyz 0.2 1.3 5.0 0.1 0.2 0.0 2 H dx2y2 0.0 2.4 0.1 0.8 1.7 0.0 2 H dxy 0.7 0.1 0.0 3.8 0.4 3.0 3 H s 1.3 0.4 5.7 0.0 4.9 2.7 3 H pz 1.5 1.3 7.3 0.0 8.2 2.1 3 H px 4.8 1.2 7.5 7.7 1.9 0.5 3 H py 5.6 1.3 8.8 6.6 2.3 0.6 3 H dz2 0.1 0.7 2.5 0.0 2.2 0.4 3 H dxz 0.6 0.1 2.4 3.5 1.8 0.2 3 H dyz 0.7 0.1 2.8 3.0 2.1 0.2 3 H dxy 2.9 0.0 0.0 0.0 0.2 1.4 4 H s 3.3 5.1 0.1 0.0 3.9 1.7 4 H pz 0.1 1.0 0.0 0.0 1.8 2.6 4 H px 1.5 5.3 0.1 1.4 1.8 0.4 4 H py 1.7 6.2 0.1 1.2 2.1 0.5 4 H dz2 0.0 0.0 0.8 0.0 0.5 1.9 4 H dxz 0.0 0.1 0.0 0.0 0.2 0.0 4 H dyz 0.0 0.1 0.0 0.0 0.2 0.0 5 O s 0.1 9.9 0.0 0.0 1.7 3.3 5 O pz 0.1 0.4 0.5 0.0 1.3 3.9 5 O px 0.3 1.6 0.0 0.3 1.9 1.2 5 O py 0.3 1.9 0.0 0.2 2.2 1.4 5 O dz2 0.1 0.3 0.0 0.0 0.1 0.6 5 O dxz 0.0 0.3 0.1 0.2 0.3 0.4 5 O dyz 0.0 0.4 0.1 0.2 0.4 0.5 5 O dxy 0.1 2.4 0.1 0.0 0.3 0.3 6 H s 0.3 2.1 0.1 0.0 1.5 1.1 6 H pz 0.1 1.7 0.3 0.0 0.3 2.6 6 H px 1.2 0.1 1.3 0.3 1.1 5.7 6 H py 1.4 0.1 1.5 0.3 1.3 6.7 6 H dz2 0.1 0.6 0.1 0.0 0.1 0.1 6 H dxz 0.1 0.3 0.3 0.1 0.8 1.7 6 H dyz 0.1 0.3 0.4 0.1 0.9 2.0 6 H dxy 0.0 1.3 0.0 0.0 0.7 0.1 48 49 50 51 52 53 0.46239 0.46540 0.48212 0.54638 0.56022 0.57132 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.1 0.0 0.7 0.0 0.1 0.8 0 P pz 0.3 0.0 0.3 0.0 0.5 2.6 0 P px 0.4 1.5 0.6 0.5 0.2 0.2 0 P py 0.5 1.2 0.7 0.5 0.2 0.2 0 P dz2 0.0 0.0 2.8 0.0 2.1 0.3 0 P dxz 0.2 5.3 1.3 34.2 15.2 2.4 0 P dyz 0.2 4.6 1.6 29.5 17.5 2.8 0 P dx2y2 0.0 8.8 0.1 0.5 0.1 0.1 0 P dxy 0.3 0.1 19.8 0.0 18.9 11.4 0 P f0 0.0 0.0 0.0 0.0 0.3 1.9 0 P f+1 0.0 0.0 0.5 0.0 0.6 0.1 0 P f-1 0.0 0.0 0.6 0.0 0.8 0.1 0 P f-2 0.1 0.0 0.2 0.0 0.1 2.1 0 P f+3 0.0 0.0 0.0 0.0 0.1 2.6 0 P f-3 0.0 0.0 0.0 0.0 0.1 1.6 1 H s 0.3 3.7 0.2 0.1 0.7 0.4 1 H pz 0.1 3.2 0.0 6.1 3.2 1.4 1 H px 0.1 0.9 0.1 0.4 0.1 0.1 1 H py 0.3 1.2 2.2 0.0 2.8 3.7 1 H dz2 0.0 0.0 0.0 0.0 0.4 0.0 1 H dxz 0.1 1.3 0.0 2.0 1.2 0.6 1 H dyz 0.0 1.1 0.4 0.9 0.7 0.1 1 H dxy 0.3 1.0 0.2 0.0 0.9 0.7 2 H s 0.3 3.6 0.2 0.1 0.8 0.4 2 H pz 0.1 3.2 0.1 6.1 3.1 1.4 2 H px 0.3 1.1 2.1 0.0 2.9 3.8 2 H py 0.1 1.0 0.2 0.3 0.0 0.0 2 H dz2 0.0 0.0 0.0 0.0 0.4 0.0 2 H dxz 0.0 0.9 0.4 0.7 0.9 0.1 2 H dyz 0.1 1.5 0.0 2.2 1.0 0.5 2 H dx2y2 0.0 0.0 0.0 0.1 0.0 0.2 2 H dxy 0.3 1.1 0.2 0.0 0.9 0.6 3 H s 0.1 0.0 1.3 0.0 0.6 5.1 3 H pz 0.0 0.0 0.1 0.0 0.0 1.5 3 H px 0.1 0.5 1.4 5.4 4.6 0.3 3 H py 0.1 0.4 1.7 4.7 5.3 0.4 3 H dz2 0.0 0.0 0.1 0.0 0.4 1.1 3 H dxz 0.1 0.0 0.7 2.1 1.2 0.0 3 H dyz 0.1 0.0 0.9 1.8 1.4 0.0 3 H dx2y2 0.0 0.4 0.0 0.1 0.0 0.0 3 H dxy 0.0 0.0 1.6 0.0 0.1 0.7 4 H s 2.6 0.0 0.5 0.0 0.2 10.8 4 H pz 5.7 0.0 27.6 0.0 1.8 0.8 4 H px 1.0 19.0 0.9 0.1 0.1 3.8 4 H py 1.2 16.1 1.0 0.1 0.1 4.5 4 H dz2 0.7 0.0 2.3 0.0 0.0 0.1 4 H dxz 0.1 0.1 0.6 0.1 0.0 1.5 4 H dyz 0.1 0.1 0.7 0.1 0.0 1.8 4 H dx2y2 0.0 0.5 0.0 0.4 0.0 0.0 4 H dxy 0.0 0.0 0.1 0.0 0.1 4.5 5 O s 3.9 0.0 0.4 0.0 0.2 4.3 5 O pz 9.7 0.0 1.5 0.0 1.3 2.5 5 O px 0.3 3.7 0.5 0.1 0.1 1.0 5 O py 0.3 3.2 0.6 0.1 0.2 1.1 5 O dz2 4.7 0.0 10.1 0.0 1.0 0.7 5 O dxz 0.1 0.7 1.0 0.0 0.0 1.0 5 O dyz 0.1 0.6 1.2 0.0 0.0 1.2 5 O dx2y2 0.0 3.4 0.0 0.2 0.0 0.0 5 O dxy 0.1 0.0 0.0 0.0 1.0 1.4 5 O f0 0.0 0.0 0.2 0.0 0.0 0.0 6 H s 22.3 0.0 1.0 0.0 0.1 3.5 6 H pz 34.7 0.0 1.3 0.0 0.4 1.7 6 H px 1.1 0.7 0.6 0.1 0.5 0.2 6 H py 1.3 0.6 0.7 0.1 0.6 0.2 6 H dz2 3.8 0.0 2.3 0.0 0.0 0.3 6 H dxz 0.0 0.3 0.2 0.0 0.3 0.1 6 H dyz 0.1 0.3 0.2 0.0 0.4 0.1 6 H dx2y2 0.0 3.0 0.0 0.2 0.0 0.0 6 H dxy 0.6 0.0 1.0 0.0 1.1 0.1 54 55 56 57 58 59 0.59192 0.59974 0.60974 0.64345 0.66232 0.70708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.2 0.0 0.4 6.7 3.4 0.3 0 P pz 5.3 0.0 6.8 9.0 0.9 2.0 0 P px 5.1 11.5 0.9 3.9 0.7 0.1 0 P py 6.1 9.7 1.0 4.6 0.9 0.0 0 P dz2 3.4 0.0 8.4 0.9 0.6 6.7 0 P dxz 0.3 0.7 0.2 2.8 2.4 0.5 0 P dyz 0.4 0.6 0.2 3.3 2.8 0.7 0 P dx2y2 0.1 14.9 0.0 0.0 0.0 0.0 0 P dxy 9.2 0.1 1.1 5.4 1.3 0.4 0 P f0 0.7 0.0 1.1 4.9 1.8 27.9 0 P f+1 0.1 0.2 0.2 1.2 5.4 1.6 0 P f-1 0.1 0.2 0.2 1.5 6.3 1.3 0 P f+2 0.0 0.1 0.0 0.0 0.0 0.0 0 P f-2 0.0 0.0 0.2 5.2 1.8 2.2 0 P f+3 0.1 0.0 0.5 3.6 5.0 4.0 0 P f-3 0.1 0.0 0.3 2.2 3.1 1.5 1 H s 4.3 9.0 0.5 0.4 10.1 0.3 1 H pz 0.2 0.5 0.6 0.1 0.2 2.0 1 H px 2.9 13.1 1.5 0.5 2.4 0.3 1 H py 4.1 0.1 0.2 0.1 0.1 0.2 1 H dz2 0.0 1.9 0.1 0.2 0.3 0.1 1 H dxz 0.3 0.1 0.3 0.7 0.0 0.1 1 H dyz 0.0 0.6 0.1 0.2 0.0 0.4 1 H dx2y2 1.7 1.7 0.5 0.1 0.6 0.3 1 H dxy 2.1 0.5 0.1 0.2 0.0 0.1 2 H s 4.4 8.9 0.6 0.4 10.1 0.3 2 H pz 0.2 0.5 0.6 0.1 0.2 2.0 2 H px 3.6 0.4 0.2 0.1 0.1 0.4 2 H py 3.6 12.7 1.4 0.5 2.4 0.2 2 H dz2 0.0 1.9 0.1 0.2 0.3 0.1 2 H dxz 0.0 0.5 0.1 0.2 0.0 0.4 2 H dyz 0.3 0.1 0.3 0.6 0.0 0.1 2 H dx2y2 2.3 1.4 0.5 0.1 0.5 0.1 2 H dxy 1.5 0.8 0.0 0.2 0.0 0.2 3 H s 1.6 0.0 11.1 0.3 7.5 3.9 3 H pz 7.7 0.0 7.5 3.2 1.2 3.5 3 H px 0.3 1.2 0.2 0.2 0.5 0.3 3 H py 0.3 1.0 0.3 0.2 0.6 0.2 3 H dz2 0.6 0.0 2.2 0.9 0.6 1.9 3 H dxz 0.6 0.9 0.0 0.6 0.0 0.0 3 H dyz 0.7 0.8 0.0 0.7 0.0 0.0 3 H dx2y2 0.0 1.8 0.0 0.0 0.0 0.0 3 H dxy 1.7 0.0 0.1 0.1 0.4 0.4 4 H s 5.9 0.0 14.6 2.5 2.8 1.5 4 H pz 0.4 0.0 0.3 1.1 0.3 0.7 4 H px 0.1 0.2 0.2 9.0 2.9 0.9 4 H py 0.1 0.1 0.3 10.6 3.4 0.8 4 H dz2 0.4 0.0 0.0 0.6 0.2 1.8 4 H dxz 0.2 0.2 0.7 0.3 0.0 1.1 4 H dyz 0.2 0.2 0.8 0.4 0.1 1.8 4 H dxy 0.4 0.0 2.6 0.1 2.1 5.8 5 O s 0.1 0.0 0.6 1.0 1.7 0.5 5 O pz 0.2 0.0 0.5 1.2 1.1 0.3 5 O px 0.3 0.3 0.3 0.2 0.3 0.3 5 O py 0.4 0.2 0.4 0.2 0.3 0.4 5 O dz2 0.5 0.0 1.3 4.3 6.8 1.9 5 O dxz 2.4 0.0 4.9 0.2 0.3 0.9 5 O dyz 2.8 0.0 5.8 0.2 0.4 1.5 5 O dxy 6.9 0.0 10.8 0.3 0.3 7.1 5 O f-2 0.1 0.0 0.2 0.0 0.0 0.0 5 O f+3 0.0 0.0 0.1 0.0 0.0 0.0 6 H s 0.7 0.0 1.7 0.5 1.6 2.5 6 H pz 0.1 0.0 0.7 0.1 0.3 0.5 6 H px 0.4 0.1 1.1 0.0 0.2 0.3 6 H py 0.5 0.1 1.2 0.0 0.2 0.5 6 H dz2 0.1 0.0 0.1 0.1 0.1 0.1 6 H dxz 0.0 0.0 0.2 0.0 0.0 0.0 6 H dyz 0.0 0.0 0.2 0.0 0.0 0.0 6 H dxy 0.8 0.0 0.2 0.5 0.0 2.1 60 61 62 63 64 65 0.70749 0.73366 0.73610 0.75141 0.75468 0.75842 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 0.7 0.0 0.0 1.1 0.0 0 P pz 0.0 0.4 0.0 0.0 23.7 0.0 0 P px 0.6 1.6 0.1 0.1 0.3 1.6 0 P py 0.6 1.9 0.1 0.1 0.3 1.4 0 P dz2 0.0 3.6 0.0 0.0 5.4 0.0 0 P dxz 0.8 0.0 0.0 0.5 0.4 0.8 0 P dyz 0.6 0.0 0.0 0.4 0.5 0.7 0 P dx2y2 6.3 0.0 0.7 0.2 0.0 4.6 0 P dxy 0.0 1.1 0.0 0.0 1.5 0.0 0 P f0 0.1 14.2 0.0 0.0 0.4 0.0 0 P f+1 5.6 0.1 14.5 3.8 2.4 5.8 0 P f-1 5.2 0.0 12.4 3.4 2.7 5.0 0 P f+2 0.3 0.0 24.5 0.2 0.0 20.0 0 P f-2 0.0 2.1 0.1 0.0 2.1 0.1 0 P f+3 12.1 4.3 3.0 2.4 1.0 0.5 0 P f-3 21.1 2.9 4.4 3.9 0.6 0.7 1 H s 1.9 1.4 0.1 0.1 2.6 0.0 1 H pz 0.1 0.6 3.6 0.0 0.1 4.4 1 H px 1.8 0.5 0.2 0.2 0.3 0.8 1 H py 2.5 0.8 2.3 1.4 0.4 0.0 1 H dz2 0.6 0.2 2.9 0.1 1.7 0.9 1 H dxz 0.0 0.1 0.0 0.0 0.2 0.5 1 H dyz 0.1 1.1 0.0 0.0 0.5 0.0 1 H dx2y2 0.6 1.2 0.3 0.3 0.2 0.3 2 H s 1.8 1.4 0.1 0.1 2.6 0.0 2 H pz 0.1 0.5 3.7 0.0 0.1 4.4 2 H px 2.0 0.8 2.6 1.3 0.4 0.0 2 H py 2.2 0.4 0.2 0.3 0.4 0.8 2 H dz2 0.5 0.3 2.8 0.1 1.7 0.9 2 H dxz 0.0 1.0 0.0 0.0 0.5 0.0 2 H dyz 0.0 0.2 0.0 0.0 0.3 0.5 2 H dx2y2 0.6 1.2 0.2 0.3 0.2 0.3 3 H s 0.0 0.2 0.0 0.0 8.4 0.0 3 H pz 0.0 1.7 0.0 0.0 0.6 0.0 3 H px 1.2 0.3 4.5 1.3 0.2 0.8 3 H py 1.1 0.2 3.9 1.1 0.2 0.7 3 H dz2 0.0 0.3 0.0 0.0 1.7 0.0 3 H dxz 0.1 0.1 0.1 0.1 0.0 0.3 3 H dyz 0.1 0.1 0.0 0.1 0.0 0.2 3 H dx2y2 1.0 0.0 1.4 0.6 0.0 3.9 3 H dxy 0.0 0.4 0.0 0.0 2.9 0.0 4 H s 0.0 1.6 0.0 0.0 1.1 0.0 4 H pz 0.0 0.3 0.0 0.0 0.3 0.0 4 H px 2.0 0.1 0.6 7.8 1.2 2.6 4 H py 1.9 0.1 0.5 6.8 1.3 2.2 4 H dz2 0.0 0.5 0.0 0.0 0.4 0.0 4 H dxz 6.3 0.4 0.6 1.2 0.4 2.1 4 H dyz 4.9 0.5 0.4 0.9 0.5 1.8 4 H dx2y2 0.3 0.0 1.4 9.2 0.0 2.3 4 H dxy 0.0 1.6 0.0 0.1 0.9 0.0 5 O s 0.0 1.6 0.0 0.0 0.3 0.0 5 O pz 0.0 0.7 0.0 0.0 0.2 0.0 5 O px 0.4 0.5 0.2 1.7 0.1 0.4 5 O py 0.3 0.6 0.2 1.4 0.1 0.3 5 O dz2 0.0 11.0 0.0 0.0 2.1 0.0 5 O dxz 3.7 2.1 1.7 3.5 4.2 8.9 5 O dyz 2.9 2.7 1.3 3.0 4.6 7.7 5 O dx2y2 0.0 0.1 2.6 31.6 0.0 0.0 5 O dxy 0.0 11.4 0.0 0.2 5.3 0.0 5 O f0 0.0 0.1 0.0 0.0 0.2 0.0 6 H s 0.0 6.9 0.0 0.0 0.8 0.0 6 H pz 0.0 0.9 0.0 0.0 1.0 0.0 6 H px 2.2 0.7 0.8 2.2 1.5 4.1 6 H py 1.8 0.9 0.6 1.9 1.7 3.5 6 H dz2 0.0 0.0 0.0 0.0 1.2 0.0 6 H dxz 0.2 0.1 0.0 0.1 0.7 0.3 6 H dyz 0.2 0.1 0.0 0.1 0.8 0.3 6 H dx2y2 1.2 0.0 0.4 5.4 0.0 2.3 6 H dxy 0.0 6.3 0.0 0.0 0.4 0.0 66 67 68 69 70 71 0.76286 0.76908 0.78524 0.80076 0.83465 0.84155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.9 0.0 0.0 0.6 0.1 6.7 0 P pz 1.1 0.0 0.0 6.1 2.0 1.2 0 P px 4.8 11.2 8.5 0.3 6.5 0.2 0 P py 5.5 9.6 7.3 0.3 7.6 0.2 0 P dz2 2.0 0.0 0.0 1.5 3.2 0.2 0 P dxz 1.2 0.3 0.0 0.3 0.3 2.3 0 P dyz 1.4 0.3 0.0 0.4 0.4 2.7 0 P dx2y2 0.0 5.3 4.9 0.0 0.0 0.0 0 P dxy 0.0 0.0 0.0 2.7 1.5 2.2 0 P f0 0.2 0.0 0.0 0.9 1.3 2.3 0 P f+1 2.0 1.8 0.1 7.9 0.6 2.1 0 P f-1 2.2 1.5 0.1 9.3 0.7 2.5 0 P f+2 0.0 10.6 1.4 0.0 0.0 0.1 0 P f-2 4.8 0.1 0.0 1.0 0.2 17.6 0 P f+3 2.7 1.9 1.8 4.5 0.1 4.3 0 P f-3 1.6 3.1 2.9 2.8 0.1 2.7 1 H s 1.3 6.3 8.6 0.2 2.2 7.5 1 H pz 0.2 1.7 0.6 0.2 0.2 0.7 1 H px 0.1 0.6 0.6 0.5 0.2 1.1 1 H py 0.6 1.0 1.4 1.9 0.7 0.8 1 H dz2 1.1 0.1 0.6 1.8 0.0 0.6 1 H dxz 0.0 0.5 0.1 0.2 0.1 0.0 1 H dyz 3.0 0.8 0.1 0.1 0.0 1.2 1 H dx2y2 0.0 2.8 0.6 1.4 2.5 0.1 1 H dxy 0.4 0.3 0.1 0.1 1.6 0.0 2 H s 1.3 6.4 8.7 0.2 2.2 7.5 2 H pz 0.1 1.7 0.6 0.2 0.2 0.7 2 H px 0.6 1.0 1.5 2.0 0.8 0.7 2 H py 0.1 0.6 0.5 0.4 0.2 1.1 2 H dz2 1.1 0.1 0.6 1.8 0.0 0.6 2 H dxz 3.0 0.7 0.1 0.1 0.0 1.2 2 H dyz 0.0 0.6 0.1 0.2 0.1 0.0 2 H dx2y2 0.0 3.0 0.5 1.3 1.9 0.1 2 H dxy 0.4 0.1 0.2 0.3 2.3 0.0 3 H s 6.6 0.0 0.0 1.7 2.3 7.6 3 H pz 0.5 0.0 0.0 0.0 1.5 0.3 3 H px 0.8 0.3 0.0 3.1 0.3 1.2 3 H py 0.9 0.2 0.0 3.7 0.4 1.4 3 H dz2 0.1 0.0 0.0 0.0 4.3 1.6 3 H dxz 0.1 0.3 0.1 0.4 0.4 0.1 3 H dyz 0.1 0.3 0.1 0.5 0.4 0.1 3 H dx2y2 0.0 2.4 0.0 0.0 0.0 0.0 3 H dxy 0.1 0.0 0.0 0.1 3.0 1.1 4 H s 0.9 0.0 0.0 1.6 0.5 1.2 4 H pz 8.7 0.0 0.0 0.7 7.1 0.5 4 H px 1.8 1.0 0.5 1.3 0.1 0.2 4 H py 2.2 0.8 0.4 1.5 0.1 0.2 4 H dz2 0.2 0.0 0.0 5.3 1.4 1.3 4 H dxz 0.2 0.0 0.0 0.0 2.8 1.2 4 H dyz 0.2 0.0 0.0 0.0 3.4 1.4 4 H dx2y2 0.0 0.8 2.0 0.0 0.0 0.0 4 H dxy 0.8 0.0 0.0 3.4 0.1 0.1 5 O s 1.1 0.0 0.0 0.8 0.9 0.7 5 O pz 0.7 0.0 0.0 0.3 1.0 0.2 5 O px 0.2 0.9 2.8 0.6 0.3 0.1 5 O py 0.2 0.8 2.4 0.7 0.4 0.1 5 O dz2 4.7 0.0 0.0 0.6 2.0 1.0 5 O dxz 4.4 1.9 8.5 0.6 0.9 1.2 5 O dyz 5.1 1.6 7.2 0.7 1.1 1.4 5 O dx2y2 0.0 6.0 8.1 0.0 0.0 0.0 5 O dxy 2.2 0.0 0.0 2.3 0.1 0.1 5 O f0 0.2 0.0 0.0 0.5 1.8 0.1 5 O f-2 0.0 0.0 0.0 0.1 0.2 0.0 5 O f+3 0.0 0.0 0.0 0.1 0.0 0.0 6 H s 4.0 0.0 0.0 3.0 12.8 0.3 6 H pz 0.3 0.0 0.0 2.0 4.1 0.4 6 H px 2.7 1.5 4.1 1.8 0.3 0.8 6 H py 3.1 1.2 3.4 2.2 0.4 0.9 6 H dz2 0.7 0.0 0.0 2.9 3.8 0.5 6 H dxz 1.0 1.2 0.6 0.3 0.7 0.4 6 H dyz 1.2 1.0 0.5 0.4 0.8 0.4 6 H dx2y2 0.0 3.9 6.4 0.0 0.0 0.0 6 H dxy 0.0 0.0 0.0 5.1 0.2 0.6 72 73 74 75 76 77 0.87517 0.88692 0.89366 0.92228 0.94860 0.94942 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 2.5 3.3 2.3 0.0 3.7 0 P pz 0.0 0.8 3.1 1.5 0.0 0.2 0 P px 0.2 0.3 3.8 0.2 0.3 0.1 0 P py 0.1 0.4 4.4 0.3 0.3 0.1 0 P dz2 0.0 0.5 0.1 0.3 0.0 0.5 0 P dxz 0.3 0.3 1.5 0.6 0.6 0.1 0 P dyz 0.2 0.3 1.7 0.7 0.5 0.1 0 P dx2y2 1.2 0.0 0.0 0.0 0.3 0.0 0 P dxy 0.0 0.5 1.3 0.5 0.0 0.1 0 P f0 0.0 5.8 1.3 0.0 0.0 0.9 0 P f+1 2.0 1.6 0.2 0.0 1.5 0.1 0 P f-1 1.6 2.0 0.2 0.0 1.3 0.0 0 P f+2 1.5 0.0 0.0 0.0 0.2 0.0 0 P f-2 0.0 0.3 4.3 0.6 0.0 0.6 0 P f+3 0.2 0.2 3.4 0.2 0.9 0.0 0 P f-3 0.3 0.1 2.1 0.1 1.3 0.1 1 H s 1.8 0.1 2.8 0.3 1.7 1.3 1 H pz 0.2 0.1 0.3 0.1 0.2 2.5 1 H px 3.7 0.7 0.4 1.0 1.5 0.3 1 H py 0.5 0.7 0.3 0.1 6.2 0.1 1 H dz2 6.1 4.8 1.6 0.2 3.4 1.2 1 H dxz 0.0 0.0 0.6 0.8 0.3 1.1 1 H dyz 0.8 1.1 6.0 1.2 0.6 0.0 1 H dx2y2 0.4 6.9 0.1 2.3 0.4 0.4 1 H dxy 0.6 1.3 0.7 0.2 3.1 0.0 2 H s 1.7 0.1 2.8 0.3 2.0 1.0 2 H pz 0.1 0.1 0.3 0.1 0.3 2.5 2 H px 0.3 0.6 0.3 0.1 6.5 0.1 2 H py 4.0 0.7 0.5 1.0 1.0 0.3 2 H dz2 5.8 5.2 1.7 0.2 2.8 1.7 2 H dxz 0.8 1.1 5.7 1.1 0.5 0.0 2 H dyz 0.0 0.0 0.9 0.9 0.2 1.4 2 H dx2y2 0.7 7.5 0.1 2.1 0.1 0.5 2 H dxy 0.4 0.5 0.7 0.5 3.2 0.1 3 H s 0.0 7.9 1.0 1.7 0.0 0.6 3 H pz 0.0 5.6 0.4 0.3 0.0 1.3 3 H px 0.2 0.2 1.4 0.1 0.7 2.4 3 H py 0.2 0.3 1.6 0.2 1.0 2.5 3 H dz2 0.0 3.2 2.0 1.3 0.0 2.6 3 H dxz 0.1 0.5 0.3 0.1 0.1 3.1 3 H dyz 0.1 0.5 0.4 0.1 0.2 3.5 3 H dx2y2 12.0 0.0 0.0 0.0 10.2 0.1 3 H dxy 0.1 2.3 4.0 0.0 0.1 0.1 4 H s 0.0 0.7 2.8 4.6 0.0 1.1 4 H pz 0.0 6.5 0.2 1.1 0.0 1.8 4 H px 0.4 0.6 0.5 2.1 2.9 0.3 4 H py 0.3 0.7 0.6 2.5 2.6 0.2 4 H dz2 0.0 7.5 1.7 0.7 0.0 0.9 4 H dxz 9.0 0.0 0.0 0.7 2.2 1.3 4 H dyz 7.6 0.0 0.1 0.8 1.4 2.0 4 H dx2y2 7.1 0.0 0.0 0.0 0.3 0.0 4 H dxy 0.1 3.5 3.0 0.5 0.0 3.8 5 O s 0.0 0.6 0.7 2.6 0.0 0.7 5 O pz 0.0 3.2 0.1 2.6 0.0 0.6 5 O px 0.0 1.1 0.1 13.5 9.4 3.3 5 O py 0.0 1.2 0.1 16.0 6.6 5.6 5 O dz2 0.0 0.2 0.4 1.9 0.0 3.0 5 O dxz 0.4 0.0 1.3 0.3 1.3 0.9 5 O dyz 0.3 0.0 1.5 0.4 0.9 1.4 5 O dx2y2 12.8 0.0 0.0 0.0 0.7 0.0 5 O dxy 0.1 1.4 2.8 0.2 0.0 0.4 5 O f0 0.0 0.0 0.3 0.1 0.0 0.8 5 O f+1 0.3 0.0 0.0 0.1 0.2 0.8 5 O f-1 0.2 0.0 0.0 0.1 0.1 1.1 5 O f+2 0.6 0.0 0.0 0.0 0.4 0.0 5 O f-2 0.0 0.1 0.3 1.7 0.0 0.3 5 O f+3 0.2 0.1 0.1 0.1 0.0 0.1 5 O f-3 0.3 0.1 0.1 0.1 0.0 0.0 6 H s 0.0 0.9 2.4 1.9 0.0 1.4 6 H pz 0.0 0.5 0.7 0.8 0.0 1.3 6 H px 1.2 0.1 1.4 0.4 1.7 3.2 6 H py 1.0 0.2 1.6 0.5 1.0 4.4 6 H dz2 0.0 1.6 0.0 0.9 0.0 2.3 6 H dxz 4.3 0.0 0.1 0.5 4.3 6.5 6 H dyz 3.8 0.0 0.1 0.6 2.5 9.3 6 H dx2y2 1.7 0.0 0.1 0.1 7.7 0.0 6 H dxy 0.0 1.6 9.3 18.0 0.0 3.8 78 79 80 81 82 83 0.95806 0.96691 0.97029 0.98062 1.00909 1.02095 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 8.7 0.0 1.2 1.5 0.0 0 P pz 0.0 0.1 0.0 0.2 4.0 0.0 0 P px 0.2 0.0 0.0 0.4 1.0 1.6 0 P py 0.2 0.0 0.0 0.4 1.2 1.4 0 P dz2 0.0 0.0 0.0 0.4 0.4 0.0 0 P dxz 0.1 0.1 0.1 0.2 1.3 0.1 0 P dyz 0.1 0.1 0.1 0.3 1.5 0.1 0 P dx2y2 0.0 0.0 0.0 0.0 0.0 5.2 0 P dxy 0.0 0.1 0.0 0.4 1.0 0.0 0 P f0 0.0 2.7 0.0 0.5 0.6 0.0 0 P f+1 0.0 1.4 1.1 0.2 0.0 0.0 0 P f-1 0.0 1.7 1.0 0.3 0.0 0.0 0 P f+2 0.2 0.0 1.3 0.0 0.0 0.7 0 P f-2 0.0 2.2 0.0 0.6 1.4 0.0 0 P f+3 0.2 2.4 0.6 0.3 0.9 0.5 0 P f-3 0.3 1.5 0.9 0.2 0.5 0.7 1 H s 0.2 0.5 0.0 0.3 0.3 2.9 1 H pz 2.9 0.2 4.0 3.7 2.2 0.2 1 H px 0.1 3.0 0.0 0.6 0.1 0.7 1 H py 0.3 0.0 4.4 0.2 0.1 4.7 1 H dz2 0.2 2.1 2.1 0.5 1.9 0.4 1 H dxz 4.5 0.0 6.3 3.1 2.5 1.9 1 H dyz 1.9 1.2 0.7 2.7 0.8 1.7 1 H dx2y2 0.3 6.6 1.2 0.7 1.4 2.4 1 H dxy 0.1 0.1 8.9 0.1 0.1 7.4 2 H s 0.2 0.5 0.0 0.3 0.2 2.8 2 H pz 2.8 0.2 4.0 3.6 2.2 0.2 2 H px 0.3 0.0 4.4 0.1 0.1 4.9 2 H py 0.1 3.0 0.0 0.6 0.1 0.5 2 H dz2 0.2 2.1 2.0 0.5 2.0 0.4 2 H dxz 1.4 1.2 1.1 3.1 1.0 2.0 2 H dyz 4.9 0.0 6.0 2.6 2.3 1.6 2 H dx2y2 0.3 6.2 0.4 0.8 1.4 1.3 2 H dxy 0.2 0.5 9.7 0.0 0.1 8.6 3 H s 0.0 0.8 0.0 0.7 1.9 0.0 3 H pz 0.0 3.3 0.0 0.5 1.6 0.0 3 H px 1.0 0.1 5.2 2.6 0.8 3.9 3 H py 0.8 0.1 4.4 3.0 1.0 3.3 3 H dz2 0.0 8.6 0.0 1.5 2.6 0.0 3 H dxz 0.9 0.4 10.1 1.9 2.3 3.9 3 H dyz 0.7 0.4 8.6 2.2 2.7 3.3 3 H dx2y2 0.7 0.0 0.7 0.0 0.0 5.1 3 H dxy 0.0 1.5 0.0 0.2 0.9 0.0 4 H s 0.0 0.2 0.0 2.2 0.1 0.0 4 H pz 0.0 0.1 0.0 5.3 4.7 0.0 4 H px 0.4 0.1 0.5 0.9 0.7 1.7 4 H py 0.4 0.2 0.4 1.0 0.8 1.4 4 H dz2 0.0 0.3 0.0 0.1 1.4 0.0 4 H dxz 0.1 0.1 0.0 1.4 0.5 0.1 4 H dyz 0.1 0.1 0.0 1.6 0.5 0.1 4 H dx2y2 2.7 0.0 0.1 0.0 0.0 0.3 4 H dxy 0.0 1.0 0.0 2.4 2.9 0.0 5 O s 0.0 0.7 0.0 0.7 0.3 0.0 5 O pz 0.0 0.2 0.0 7.4 2.2 0.0 5 O px 2.6 0.2 1.7 3.0 0.7 4.3 5 O py 2.1 0.3 1.4 3.5 0.9 3.6 5 O dz2 0.0 3.5 0.0 1.9 3.1 0.0 5 O dxz 4.2 0.3 1.2 0.6 0.5 0.0 5 O dyz 3.5 0.3 1.0 0.7 0.6 0.0 5 O dx2y2 3.2 0.0 0.1 0.1 0.0 4.0 5 O dxy 0.0 5.2 0.0 11.2 1.5 0.0 5 O f0 0.0 0.6 0.0 0.2 1.0 0.0 5 O f+1 0.3 0.3 0.0 0.0 0.0 0.0 5 O f-1 0.2 0.4 0.0 0.0 0.0 0.0 5 O f+2 2.6 0.0 0.1 0.0 0.0 0.4 5 O f-2 0.0 0.7 0.0 0.5 0.3 0.0 5 O f+3 0.0 0.3 0.0 1.2 0.0 0.0 5 O f-3 0.0 0.2 0.0 0.7 0.0 0.0 6 H s 0.0 0.5 0.0 2.1 0.8 0.0 6 H pz 0.0 1.2 0.0 1.2 4.0 0.0 6 H px 1.5 0.9 0.3 0.2 0.2 0.0 6 H py 1.3 1.1 0.2 0.3 0.3 0.0 6 H dz2 0.0 4.4 0.0 0.8 20.0 0.0 6 H dxz 7.1 2.0 1.6 0.2 1.0 0.5 6 H dyz 5.8 2.3 1.4 0.3 1.2 0.4 6 H dx2y2 35.3 0.1 0.8 0.0 0.0 8.0 6 H dxy 0.3 8.7 0.0 6.1 1.3 0.1 84 85 86 87 88 89 1.03700 1.04388 1.04725 1.05778 1.05983 1.10990 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 0.1 0.3 0.0 1.3 0.5 0 P pz 0.0 0.7 0.3 0.0 0.4 0.3 0 P px 0.5 0.8 0.0 0.2 1.6 0.2 0 P py 0.4 0.9 0.1 0.2 1.9 0.2 0 P dz2 0.0 3.2 0.7 0.0 0.6 3.3 0 P dxz 2.0 0.3 0.1 1.4 0.4 0.5 0 P dyz 1.6 0.4 0.2 1.2 0.4 0.5 0 P dx2y2 1.1 0.0 0.0 0.5 0.0 0.0 0 P dxy 0.0 0.3 0.7 0.0 2.1 3.3 0 P f0 0.0 1.0 0.5 0.0 0.2 0.2 0 P f+1 0.0 0.1 0.2 0.6 0.1 0.0 0 P f-1 0.0 0.1 0.2 0.5 0.1 0.0 0 P f+2 0.1 0.0 0.0 0.3 0.0 0.0 0 P f-2 0.0 0.1 0.2 0.0 2.1 0.0 0 P f+3 0.1 0.0 1.0 0.3 0.1 0.0 0 P f-3 0.1 0.0 0.6 0.4 0.1 0.0 1 H s 0.6 0.5 0.0 1.1 0.5 0.2 1 H pz 2.8 3.5 0.1 0.4 0.5 0.0 1 H px 0.1 0.3 0.3 0.7 0.4 0.1 1 H py 0.1 0.4 0.0 0.4 3.1 1.0 1 H dz2 0.2 4.0 0.5 2.4 0.3 4.4 1 H dxz 4.9 4.0 0.5 1.9 1.0 1.1 1 H dyz 14.9 2.5 0.2 13.7 2.2 7.1 1 H dx2y2 0.8 0.1 2.3 0.1 0.7 0.4 1 H dxy 0.7 0.0 0.7 0.7 5.8 0.1 2 H s 0.7 0.5 0.0 1.2 0.5 0.2 2 H pz 2.5 3.8 0.1 0.5 0.4 0.0 2 H px 0.1 0.3 0.0 0.4 2.8 1.1 2 H py 0.2 0.4 0.3 0.8 0.5 0.0 2 H dz2 0.2 4.0 0.5 2.4 0.2 4.4 2 H dxz 14.1 2.5 0.1 15.0 1.7 6.9 2 H dyz 5.7 3.9 0.6 1.3 0.7 1.5 2 H dx2y2 0.7 0.1 2.6 0.3 1.3 0.4 2 H dxy 0.9 0.0 0.4 0.8 4.9 0.0 3 H s 0.0 2.3 0.0 0.0 0.6 0.8 3 H pz 0.0 0.6 0.0 0.0 0.2 0.3 3 H px 2.1 0.8 0.0 0.1 1.8 0.1 3 H py 1.9 0.8 0.0 0.1 2.1 0.1 3 H dz2 0.0 0.9 0.1 0.0 0.1 4.0 3 H dxz 2.2 2.5 0.1 1.0 1.8 0.3 3 H dyz 2.0 2.8 0.1 1.0 2.0 0.4 3 H dx2y2 5.0 0.0 0.0 0.7 0.0 0.2 3 H dxy 0.0 2.9 10.2 0.0 0.3 33.8 4 H s 0.0 0.8 3.6 0.0 4.4 0.2 4 H pz 0.0 7.8 2.9 0.0 2.5 2.2 4 H px 2.4 0.2 1.1 3.6 0.7 0.4 4 H py 2.1 0.2 1.3 3.2 0.7 0.5 4 H dz2 0.0 0.1 0.9 0.0 3.3 2.1 4 H dxz 0.1 0.2 0.8 1.5 0.1 0.1 4 H dyz 0.1 0.3 0.9 1.3 0.1 0.1 4 H dx2y2 7.0 0.0 0.0 6.4 0.0 0.0 4 H dxy 0.0 3.8 5.3 0.1 0.5 2.7 5 O s 0.0 1.8 2.8 0.0 5.9 0.4 5 O pz 0.0 6.7 10.4 0.0 3.1 0.4 5 O px 1.1 0.3 0.2 7.1 1.2 1.6 5 O py 0.9 0.4 0.2 6.3 1.1 1.9 5 O dz2 0.0 0.8 5.3 0.0 3.8 1.4 5 O dxz 1.5 0.0 0.4 0.0 0.0 0.4 5 O dyz 1.2 0.0 0.6 0.0 0.1 0.4 5 O dx2y2 4.3 0.0 0.0 2.2 0.0 0.0 5 O dxy 0.0 4.2 8.0 0.0 0.5 0.1 5 O f0 0.0 0.0 0.1 0.0 1.1 0.3 5 O f+1 0.1 0.2 0.4 0.5 0.6 0.0 5 O f-1 0.1 0.2 0.5 0.5 0.7 0.0 5 O f+2 0.2 0.0 0.0 0.1 0.0 0.0 5 O f-2 0.0 0.3 0.2 0.0 0.4 0.3 5 O f+3 0.4 0.7 2.6 0.3 0.6 0.3 5 O f-3 0.5 0.4 1.6 0.6 0.4 0.2 6 H s 0.0 1.7 11.1 0.0 7.7 0.3 6 H pz 0.0 0.9 2.9 0.0 2.4 0.4 6 H px 0.8 1.1 0.3 0.5 0.3 0.3 6 H py 0.7 1.3 0.4 0.5 0.3 0.4 6 H dz2 0.0 7.2 8.9 0.0 6.1 2.3 6 H dxz 3.7 1.3 0.4 6.8 0.6 0.8 6 H dyz 3.1 1.8 0.4 5.9 0.4 0.9 6 H dx2y2 0.5 0.0 0.0 0.1 0.0 0.0 6 H dxy 0.0 2.6 0.8 0.0 2.6 0.4 90 91 92 93 94 95 1.12573 1.14123 1.16137 1.20153 1.21352 1.23047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.2 0.0 0.7 0.0 0.1 0.1 0 P pz 2.5 0.0 2.1 0.0 1.9 2.8 0 P px 0.1 1.1 1.1 2.6 1.4 1.2 0 P py 0.1 0.9 1.3 2.2 1.6 1.4 0 P dz2 0.4 0.0 0.1 0.0 14.6 2.0 0 P dxz 1.1 3.7 2.8 0.1 0.4 0.4 0 P dyz 1.3 3.2 3.3 0.1 0.5 0.4 0 P dx2y2 0.0 0.4 0.0 2.4 0.0 0.0 0 P dxy 4.9 0.0 1.4 0.0 0.4 0.8 0 P f0 1.8 0.0 0.1 0.0 1.9 1.3 0 P f+1 0.4 2.0 0.3 0.3 0.1 1.9 0 P f-1 0.5 1.7 0.4 0.3 0.1 2.2 0 P f+2 0.0 1.4 0.0 1.6 0.0 0.0 0 P f-2 0.9 0.0 2.0 0.0 0.0 0.0 0 P f+3 0.8 0.3 0.7 0.9 0.9 0.2 0 P f-3 0.5 0.5 0.4 1.5 0.5 0.2 1 H s 0.3 1.2 0.3 0.6 1.2 0.4 1 H pz 3.2 0.2 0.4 0.1 0.2 0.3 1 H px 0.1 0.8 0.1 1.7 0.7 0.4 1 H py 0.3 0.7 4.0 0.6 0.1 0.1 1 H dz2 1.1 0.0 0.7 1.9 0.2 8.7 1 H dxz 7.0 6.8 0.3 0.0 0.0 0.0 1 H dyz 0.4 8.3 1.6 0.0 0.0 0.5 1 H dx2y2 0.1 0.1 0.1 20.5 4.2 0.4 1 H dxy 5.1 0.4 9.4 1.0 0.2 0.2 2 H s 0.3 1.2 0.3 0.6 1.2 0.4 2 H pz 3.2 0.2 0.4 0.1 0.2 0.3 2 H px 0.4 0.6 4.0 0.5 0.1 0.1 2 H py 0.1 0.9 0.2 1.9 0.7 0.3 2 H dz2 1.1 0.0 0.7 1.8 0.2 8.9 2 H dxz 0.1 9.3 1.7 0.0 0.0 0.6 2 H dyz 7.3 5.6 0.3 0.0 0.0 0.0 2 H dx2y2 0.0 0.1 0.7 21.5 3.7 0.4 2 H dxy 5.1 0.3 8.9 0.1 0.6 0.3 3 H s 1.0 0.0 0.6 0.0 4.6 0.4 3 H pz 0.9 0.0 0.2 0.0 2.6 2.0 3 H px 0.8 1.6 0.5 0.6 0.1 1.4 3 H py 1.0 1.4 0.5 0.5 0.1 1.6 3 H dz2 0.5 0.0 0.6 0.0 10.7 23.9 3 H dxz 6.2 10.9 0.3 0.3 0.6 1.6 3 H dyz 7.4 9.2 0.3 0.2 0.8 1.9 3 H dx2y2 0.1 0.0 0.0 13.4 0.0 0.0 3 H dxy 8.9 0.0 1.7 0.1 0.1 2.1 4 H s 1.5 0.0 1.9 0.0 6.7 3.3 4 H pz 0.1 0.0 3.9 0.0 0.1 1.2 4 H px 0.6 1.7 3.7 0.5 0.3 0.9 4 H py 0.8 1.4 4.3 0.5 0.4 1.0 4 H dz2 3.8 0.0 2.0 0.0 0.4 1.5 4 H dxz 0.1 0.2 0.7 0.1 1.5 0.1 4 H dyz 0.1 0.2 0.9 0.1 1.9 0.1 4 H dx2y2 0.0 0.4 0.0 5.2 0.0 0.0 4 H dxy 0.1 0.0 0.6 0.0 4.2 0.4 5 O s 0.1 0.0 0.5 0.0 1.0 1.2 5 O pz 0.3 0.0 3.4 0.0 3.5 0.4 5 O px 0.2 3.7 0.9 3.9 0.6 0.7 5 O py 0.2 3.1 1.1 3.3 0.7 0.8 5 O dz2 4.0 0.0 2.0 0.0 0.3 0.8 5 O dxz 0.2 0.6 0.3 0.1 2.3 1.5 5 O dyz 0.3 0.5 0.4 0.1 2.7 1.8 5 O dx2y2 0.0 1.3 0.0 1.0 0.0 0.0 5 O dxy 0.9 0.0 0.7 0.0 1.2 0.9 5 O f0 0.3 0.0 2.3 0.0 1.0 0.6 5 O f+1 0.5 0.2 0.3 0.0 0.5 0.0 5 O f-1 0.5 0.2 0.4 0.0 0.6 0.0 5 O f-2 0.1 0.0 0.2 0.0 0.0 0.0 5 O f+3 0.1 0.1 0.8 0.3 0.1 0.6 5 O f-3 0.0 0.1 0.5 0.4 0.0 0.3 6 H s 0.4 0.0 4.3 0.0 1.3 1.2 6 H pz 0.4 0.0 0.6 0.0 0.2 0.1 6 H px 0.0 0.2 0.6 0.1 0.1 0.2 6 H py 0.1 0.2 0.7 0.1 0.2 0.2 6 H dz2 2.3 0.0 1.2 0.0 0.1 0.1 6 H dxz 1.0 4.2 1.0 1.9 2.7 3.2 6 H dyz 1.1 3.7 1.2 1.6 3.2 3.7 6 H dx2y2 0.0 2.6 0.0 0.4 0.0 0.0 6 H dxy 2.7 0.0 3.2 0.0 4.2 0.7 96 97 98 99 100 101 1.23670 1.25083 1.26048 1.27231 1.29375 1.30708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 0.0 0.5 0.3 0.5 0.0 0 P pz 0.0 0.0 0.8 0.3 4.6 0.0 0 P px 3.2 0.9 1.7 1.3 0.4 0.5 0 P py 2.8 0.7 2.0 1.5 0.5 0.4 0 P dz2 0.0 0.0 6.0 0.2 5.9 0.0 0 P dxz 0.3 0.5 0.2 0.8 1.1 1.3 0 P dyz 0.3 0.4 0.3 0.9 1.3 1.1 0 P dx2y2 26.7 1.3 0.0 0.0 0.0 0.5 0 P dxy 0.2 0.0 0.8 3.4 1.7 0.0 0 P f0 0.0 0.0 1.3 1.2 4.7 0.0 0 P f+1 0.9 5.4 0.4 0.2 0.6 0.5 0 P f-1 0.8 4.5 0.6 0.2 0.7 0.4 0 P f+2 0.2 1.5 0.0 0.0 0.0 10.5 0 P f-2 0.0 0.0 3.9 0.7 5.8 0.1 0 P f+3 1.3 0.8 2.2 1.1 1.0 1.0 0 P f-3 2.0 1.4 1.3 0.6 0.6 1.6 1 H s 7.0 0.3 1.7 0.3 0.2 0.1 1 H pz 0.1 0.3 0.0 0.3 0.4 0.7 1 H px 4.3 0.5 1.9 0.1 0.1 0.2 1 H py 0.1 1.0 0.3 0.2 0.5 0.0 1 H dz2 6.8 10.6 0.1 0.5 2.8 4.7 1 H dxz 0.1 0.5 0.0 1.6 3.5 1.5 1 H dyz 0.6 0.0 1.6 0.1 2.2 0.7 1 H dx2y2 1.6 10.7 0.1 0.0 0.4 0.5 1 H dxy 0.2 0.0 3.6 0.2 1.1 0.2 2 H s 7.1 0.3 1.7 0.3 0.2 0.1 2 H pz 0.1 0.3 0.0 0.3 0.4 0.7 2 H px 0.1 1.0 0.3 0.1 0.5 0.0 2 H py 4.4 0.4 1.8 0.1 0.1 0.2 2 H dz2 6.8 10.5 0.3 0.5 2.8 4.6 2 H dxz 0.7 0.0 1.5 0.0 1.8 0.6 2 H dyz 0.1 0.5 0.1 1.6 3.9 1.6 2 H dx2y2 1.5 10.2 0.5 0.0 0.2 0.6 2 H dxy 0.4 0.4 3.4 0.2 1.3 0.1 3 H s 0.0 0.0 2.0 0.2 5.2 0.0 3 H pz 0.0 0.0 1.1 0.4 4.1 0.0 3 H px 0.1 0.7 0.2 0.2 0.0 0.6 3 H py 0.1 0.6 0.2 0.2 0.0 0.6 3 H dz2 0.0 0.0 0.3 0.1 0.5 0.0 3 H dxz 0.0 0.4 2.7 0.2 0.1 1.2 3 H dyz 0.0 0.3 3.2 0.2 0.2 1.0 3 H dx2y2 3.0 10.1 0.0 0.0 0.0 17.1 3 H dxy 0.0 0.1 1.4 0.7 2.0 0.1 4 H s 0.0 0.0 4.6 6.3 9.3 0.0 4 H pz 0.0 0.0 0.7 0.9 0.3 0.0 4 H px 0.3 0.2 0.1 1.1 1.4 0.5 4 H py 0.3 0.1 0.1 1.3 1.6 0.4 4 H dz2 0.0 0.0 12.1 4.5 0.3 0.0 4 H dxz 2.1 5.1 0.8 7.5 0.6 10.6 4 H dyz 1.8 4.5 0.7 8.6 0.8 9.1 4 H dx2y2 2.7 0.6 0.0 0.0 0.1 3.0 4 H dxy 0.0 0.0 0.2 0.3 9.4 0.0 5 O s 0.0 0.0 0.1 1.1 3.3 0.0 5 O pz 0.0 0.0 7.2 4.3 2.7 0.0 5 O px 2.5 0.3 0.7 2.4 0.8 0.6 5 O py 2.1 0.2 0.8 2.8 0.9 0.5 5 O dz2 0.0 0.0 2.7 4.0 1.0 0.0 5 O dxz 0.6 1.9 1.1 2.7 0.4 2.7 5 O dyz 0.5 1.7 1.2 3.1 0.5 2.4 5 O dx2y2 1.3 0.4 0.0 0.0 0.0 0.4 5 O dxy 0.0 0.0 2.7 2.6 0.8 0.0 5 O f0 0.0 0.0 1.4 0.7 0.3 0.0 5 O f+1 0.0 0.0 0.2 1.3 0.3 0.0 5 O f-1 0.0 0.0 0.2 1.5 0.4 0.0 5 O f+2 0.0 0.1 0.0 0.0 0.0 0.2 5 O f-2 0.0 0.0 1.1 2.8 0.1 0.0 5 O f+3 0.2 0.0 0.9 1.4 0.0 0.3 5 O f-3 0.3 0.0 0.6 0.9 0.0 0.5 6 H s 0.0 0.0 2.7 0.9 0.2 0.0 6 H pz 0.0 0.0 0.4 0.6 0.1 0.0 6 H px 0.1 0.2 0.3 0.9 0.0 0.2 6 H py 0.1 0.2 0.3 1.1 0.0 0.2 6 H dz2 0.0 0.0 1.8 4.0 0.1 0.0 6 H dxz 0.2 1.9 0.4 3.6 0.0 2.3 6 H dyz 0.2 1.6 0.4 4.3 0.0 2.0 6 H dx2y2 1.0 3.8 0.0 0.0 0.0 8.4 6 H dxy 0.0 0.0 1.9 1.4 0.1 0.0 102 103 104 105 106 107 1.41694 1.43148 1.48037 1.49700 1.51223 1.53462 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 12.5 8.0 0.0 1.6 5.2 0 P pz 0.0 1.9 0.5 0.0 2.0 2.5 0 P px 2.8 1.8 0.2 0.0 1.8 0.1 0 P py 2.4 2.0 0.3 0.0 2.1 0.1 0 P dz2 0.0 0.1 0.3 0.0 1.4 1.0 0 P dxz 1.2 0.9 2.0 0.0 0.1 1.6 0 P dyz 1.1 1.0 2.3 0.0 0.1 1.9 0 P dx2y2 1.1 0.0 0.0 0.0 0.0 0.0 0 P dxy 0.0 2.6 5.2 0.0 0.3 3.9 0 P f0 0.0 0.5 6.4 0.0 14.6 0.2 0 P f+1 0.1 0.4 4.7 4.2 0.9 3.4 0 P f-1 0.1 0.5 5.5 3.6 1.1 4.0 0 P f+2 5.7 0.0 0.0 6.5 0.0 0.0 0 P f-2 0.0 5.8 0.0 0.0 2.4 6.4 0 P f+3 2.6 2.3 1.9 1.5 0.1 6.3 0 P f-3 4.3 1.5 1.2 2.3 0.1 3.8 1 H s 0.9 2.0 1.2 0.0 0.3 3.2 1 H pz 1.4 0.1 1.8 8.2 9.9 1.9 1 H px 1.0 2.7 1.3 0.0 0.2 1.4 1 H py 2.5 0.3 0.2 7.0 0.0 1.9 1 H dz2 0.4 0.2 1.3 1.1 0.1 0.1 1 H dxz 3.4 0.1 0.0 4.2 2.6 1.9 1 H dyz 0.5 2.5 0.1 0.0 0.7 2.2 1 H dx2y2 0.7 2.2 0.0 0.4 0.2 0.1 1 H dxy 6.3 1.4 1.8 4.0 0.0 0.3 2 H s 0.9 2.0 1.1 0.0 0.3 3.1 2 H pz 1.4 0.1 1.8 8.1 9.9 1.9 2 H px 2.7 0.4 0.2 6.9 0.0 1.8 2 H py 0.8 2.7 1.3 0.1 0.2 1.6 2 H dz2 0.4 0.2 1.3 1.1 0.1 0.1 2 H dxz 0.3 2.4 0.1 0.0 0.9 1.9 2 H dyz 3.7 0.2 0.0 4.2 2.4 2.2 2 H dx2y2 1.4 1.7 0.0 0.8 0.2 0.0 2 H dxy 5.5 1.9 1.8 3.5 0.0 0.3 3 H s 0.0 1.7 3.0 0.0 2.8 1.0 3 H pz 0.0 2.2 3.6 0.0 0.6 0.5 3 H px 0.1 0.0 0.9 10.8 7.9 1.9 3 H py 0.1 0.0 1.1 9.2 9.3 2.1 3 H dz2 0.0 2.1 0.1 0.0 0.4 0.1 3 H dxz 0.2 0.0 1.5 5.1 4.4 0.1 3 H dyz 0.1 0.0 1.7 4.3 5.1 0.1 3 H dx2y2 1.3 0.0 0.0 2.3 0.0 0.0 3 H dxy 0.0 0.4 0.4 0.0 0.3 2.5 4 H s 0.0 2.4 0.6 0.0 0.4 2.3 4 H pz 0.0 0.5 1.0 0.0 0.1 0.0 4 H px 3.5 1.4 0.1 0.0 0.0 0.5 4 H py 3.0 1.7 0.1 0.0 0.1 0.6 4 H dz2 0.0 0.1 6.8 0.0 2.2 0.7 4 H dxz 3.7 2.4 4.6 0.0 0.1 0.5 4 H dyz 3.1 2.8 5.4 0.0 0.1 0.6 4 H dx2y2 10.2 0.0 0.0 0.0 0.0 0.0 4 H dxy 0.1 3.8 0.1 0.0 0.0 3.8 5 O s 0.0 0.9 0.2 0.0 0.6 4.0 5 O pz 0.0 3.4 0.7 0.0 1.6 2.0 5 O px 2.7 1.3 0.5 0.0 0.8 1.0 5 O py 2.4 1.5 0.6 0.0 0.9 1.1 5 O dz2 0.0 1.0 2.3 0.0 0.8 3.7 5 O dxz 0.9 0.9 0.6 0.0 0.2 0.1 5 O dyz 0.8 1.1 0.7 0.0 0.2 0.1 5 O dx2y2 3.2 0.0 0.0 0.0 0.0 0.0 5 O dxy 0.0 0.1 0.4 0.0 0.0 0.2 5 O f0 0.0 0.9 0.1 0.0 1.7 1.0 5 O f+1 0.0 0.1 0.4 0.0 0.4 0.0 5 O f-1 0.0 0.1 0.5 0.0 0.5 0.0 5 O f+2 1.6 0.0 0.0 0.0 0.0 0.0 5 O f-2 0.0 0.5 0.2 0.0 0.1 0.4 5 O f+3 2.2 0.2 0.0 0.0 0.2 0.1 5 O f-3 3.6 0.1 0.0 0.0 0.1 0.1 6 H s 0.0 0.9 1.0 0.0 0.7 1.3 6 H pz 0.0 0.0 0.1 0.0 0.0 0.1 6 H px 0.0 0.8 1.0 0.0 0.3 0.1 6 H py 0.0 1.0 1.1 0.0 0.4 0.1 6 H dz2 0.0 0.2 0.0 0.0 0.3 0.1 6 H dxz 0.5 2.8 1.6 0.0 0.0 0.2 6 H dyz 0.4 3.3 1.9 0.0 0.0 0.3 6 H dx2y2 0.6 0.0 0.0 0.0 0.0 0.0 6 H dxy 0.0 0.3 0.9 0.0 0.0 0.3 108 109 110 111 112 113 1.55042 1.55938 1.60971 1.63474 1.64852 1.65245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P pz 0.0 0.0 0.0 0.2 0.0 10.3 0 P px 0.9 0.4 2.4 0.1 5.5 0.9 0 P py 0.8 0.4 2.0 0.1 4.5 1.2 0 P dz2 0.0 0.0 0.0 1.1 0.0 12.3 0 P dxz 1.0 8.3 4.0 2.0 21.9 10.4 0 P dyz 0.9 7.1 3.5 2.1 19.6 11.2 0 P dx2y2 0.9 2.3 5.9 0.0 14.9 0.1 0 P dxy 0.0 0.0 0.0 7.6 0.1 16.5 0 P f0 0.0 0.0 0.0 0.2 0.0 2.7 0 P f+1 0.9 3.2 0.8 1.7 1.9 0.0 0 P f-1 0.8 2.8 0.7 2.0 1.6 0.0 0 P f+2 0.4 1.2 2.5 0.0 0.0 0.0 0 P f-2 0.0 0.0 0.0 0.0 0.0 0.2 0 P f+3 2.0 3.3 0.7 2.1 1.9 3.4 0 P f-3 3.3 5.3 1.1 1.3 2.9 2.2 1 H s 0.6 1.8 0.7 0.0 4.9 1.6 1 H pz 0.4 0.6 4.1 0.1 0.1 0.8 1 H px 0.2 0.7 0.6 0.1 2.2 0.9 1 H py 5.2 4.6 4.8 2.1 0.1 0.3 1 H dz2 0.0 0.0 0.0 0.0 0.0 0.2 1 H dxz 0.1 1.0 1.2 0.0 1.5 1.8 1 H dyz 0.0 0.1 0.1 0.0 0.1 0.0 1 H dx2y2 0.0 0.1 0.0 0.0 0.2 0.1 1 H dxy 1.1 0.4 1.3 1.0 0.1 1.2 2 H s 0.6 1.8 0.7 0.0 4.7 1.7 2 H pz 0.4 0.6 4.1 0.1 0.1 0.8 2 H px 5.3 4.8 4.5 2.0 0.2 0.2 2 H py 0.1 0.5 0.9 0.1 2.0 1.1 2 H dz2 0.0 0.0 0.0 0.0 0.0 0.2 2 H dxz 0.0 0.0 0.1 0.0 0.2 0.0 2 H dyz 0.1 1.0 1.1 0.0 1.5 1.7 2 H dx2y2 0.0 0.1 0.1 0.1 0.3 0.0 2 H dxy 1.1 0.5 1.3 0.9 0.1 1.2 3 H s 0.0 0.0 0.0 0.2 0.0 6.5 3 H pz 0.0 0.0 0.0 0.4 0.0 2.8 3 H px 2.5 4.7 0.0 1.4 0.1 0.1 3 H py 2.2 4.0 0.0 1.6 0.1 0.1 3 H dz2 0.0 0.0 0.0 0.0 0.0 0.2 3 H dxz 0.6 1.6 0.1 0.5 2.4 0.5 3 H dyz 0.5 1.4 0.0 0.6 2.1 0.5 3 H dx2y2 0.1 0.0 0.1 0.0 0.2 0.0 3 H dxy 0.0 0.0 0.0 0.0 0.0 0.2 4 H s 0.0 0.0 0.0 0.4 0.0 0.4 4 H pz 0.0 0.0 0.0 5.7 0.0 0.3 4 H px 2.2 0.9 7.1 0.6 0.0 0.0 4 H py 1.9 0.7 6.0 0.8 0.0 0.0 4 H dxz 0.9 1.7 0.1 1.2 0.3 0.1 4 H dyz 0.7 1.5 0.1 1.4 0.3 0.1 4 H dx2y2 0.2 3.5 0.8 0.0 0.5 0.0 4 H dxy 0.0 0.0 0.0 0.4 0.0 0.0 5 O s 0.0 0.0 0.0 3.4 0.0 0.3 5 O pz 0.0 0.0 0.0 0.5 0.0 0.1 5 O px 1.3 0.4 4.2 2.5 0.0 0.1 5 O py 1.1 0.3 3.5 3.0 0.0 0.2 5 O dz2 0.0 0.0 0.0 6.7 0.0 0.1 5 O dxz 9.1 3.6 0.6 7.3 0.0 0.2 5 O dyz 7.8 3.0 0.5 8.6 0.0 0.2 5 O dx2y2 0.8 0.8 7.4 0.0 0.3 0.0 5 O dxy 0.0 0.0 0.1 2.7 0.0 0.4 5 O f0 0.0 0.0 0.0 2.5 0.0 0.0 5 O f+1 3.8 2.5 1.7 0.2 0.1 0.1 5 O f-1 3.2 2.1 1.5 0.3 0.1 0.1 5 O f+2 3.2 0.0 0.9 0.0 0.2 0.0 5 O f-2 0.0 0.0 0.0 0.9 0.0 0.0 5 O f+3 0.1 0.0 3.5 0.3 0.0 0.2 5 O f-3 0.1 0.0 5.8 0.1 0.0 0.1 6 H s 0.0 0.0 0.0 1.5 0.0 0.1 6 H px 13.3 6.2 3.3 6.9 0.0 0.2 6 H py 11.3 5.2 2.8 8.1 0.0 0.3 6 H dz2 0.0 0.0 0.0 0.7 0.0 0.0 6 H dxz 2.8 1.4 0.4 0.1 0.0 0.0 6 H dyz 2.4 1.2 0.3 0.1 0.0 0.0 6 H dx2y2 0.8 0.1 0.1 0.0 0.0 0.0 6 H dxy 0.0 0.0 0.0 0.5 0.0 0.2 114 115 116 117 118 119 1.68985 1.70974 1.74323 1.80840 1.80886 1.84707 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.2 1.0 0.0 0.7 0.0 0.6 0 P pz 1.0 6.2 0.0 0.7 0.0 6.1 0 P px 3.7 2.8 1.7 0.4 7.1 1.2 0 P py 4.3 3.3 1.4 3.1 3.8 1.4 0 P dz2 11.4 2.3 0.0 1.7 0.1 4.7 0 P dxz 8.4 1.6 3.9 0.3 12.4 4.6 0 P dyz 9.7 1.8 3.4 1.1 9.7 5.3 0 P dx2y2 0.0 0.2 7.5 0.6 4.6 0.0 0 P dxy 0.1 25.4 0.1 12.1 0.9 2.5 0 P f0 2.9 0.2 0.0 0.2 0.0 0.1 0 P f+1 1.2 0.7 1.7 1.5 3.3 5.5 0 P f-1 1.4 0.8 1.5 0.2 4.2 6.4 0 P f+2 0.0 0.0 4.7 0.8 16.3 0.0 0 P f-2 2.5 1.6 0.0 1.5 0.2 5.2 0 P f+3 0.6 0.5 0.5 6.3 0.2 2.1 0 P f-3 0.4 0.3 0.8 2.4 2.4 1.3 1 H s 1.4 0.4 1.3 0.0 1.5 0.5 1 H pz 1.1 4.0 1.8 0.5 6.5 1.6 1 H px 0.6 0.1 1.2 0.1 0.5 0.3 1 H py 0.1 4.4 1.4 5.4 0.6 5.6 1 H dz2 0.2 0.0 0.1 0.0 0.1 0.3 1 H dxz 0.2 0.6 0.2 0.0 0.6 0.0 1 H dyz 0.1 0.0 0.1 0.2 0.0 0.3 1 H dx2y2 0.0 0.1 0.1 0.1 0.2 0.0 1 H dxy 0.1 2.2 0.1 0.2 0.4 0.1 2 H s 1.4 0.4 1.3 0.3 1.3 0.5 2 H pz 1.0 4.0 1.8 0.3 6.7 1.6 2 H px 0.1 4.4 1.2 5.8 0.1 5.8 2 H py 0.6 0.1 1.3 0.1 0.6 0.1 2 H dz2 0.2 0.0 0.1 0.0 0.0 0.3 2 H dxz 0.1 0.1 0.2 0.1 0.2 0.3 2 H dyz 0.2 0.6 0.2 0.2 0.4 0.0 2 H dx2y2 0.0 0.3 0.1 0.1 0.3 0.0 2 H dxy 0.1 2.1 0.1 0.4 0.1 0.1 3 H s 2.0 1.3 0.0 0.2 0.0 0.9 3 H pz 2.3 0.2 0.0 0.2 0.0 0.1 3 H px 4.5 1.5 0.0 0.4 5.0 3.0 3 H py 5.2 1.7 0.0 0.2 4.5 3.5 3 H dz2 0.5 0.1 0.0 0.2 0.0 0.3 3 H dxz 1.2 0.0 0.0 0.1 0.0 0.7 3 H dyz 1.4 0.0 0.0 0.0 0.1 0.8 3 H dx2y2 0.0 0.0 0.3 0.0 0.1 0.0 3 H dxy 0.7 0.2 0.0 0.5 0.0 0.3 4 H s 0.2 0.1 0.0 2.0 0.1 1.3 4 H pz 7.6 4.6 0.0 0.9 0.0 1.4 4 H px 0.8 1.4 5.7 0.0 0.1 0.6 4 H py 0.9 1.7 4.8 0.0 0.1 0.7 4 H dz2 1.3 0.9 0.0 0.0 0.0 1.1 4 H dxz 0.4 0.0 1.6 0.0 0.0 0.0 4 H dyz 0.4 0.0 1.4 0.0 0.1 0.1 4 H dx2y2 0.0 0.0 14.7 0.0 0.8 0.0 4 H dxy 0.0 0.5 0.1 1.6 0.1 0.5 5 O s 0.1 0.0 0.0 17.5 0.9 6.9 5 O pz 2.2 1.1 0.0 1.3 0.1 0.3 5 O px 0.1 0.1 4.1 2.0 0.1 0.9 5 O py 0.1 0.1 3.5 2.2 0.3 1.1 5 O dz2 0.6 1.0 0.0 1.7 0.1 0.5 5 O dxz 1.8 2.0 0.3 0.2 0.2 0.2 5 O dyz 2.1 2.3 0.2 0.5 0.0 0.2 5 O dx2y2 0.0 0.0 20.2 0.0 0.3 0.0 5 O dxy 0.6 0.0 0.1 8.2 0.4 3.3 5 O f0 0.1 1.1 0.0 3.0 0.2 2.1 5 O f+1 0.5 0.4 0.1 0.2 0.0 0.4 5 O f-1 0.6 0.5 0.1 0.2 0.0 0.5 5 O f-2 1.3 2.2 0.0 0.1 0.0 0.1 5 O f+3 0.6 0.0 0.9 2.3 0.0 0.1 5 O f-3 0.4 0.0 1.5 1.0 0.5 0.0 6 H s 0.8 0.6 0.0 1.3 0.1 1.3 6 H pz 0.2 0.1 0.0 1.3 0.1 0.2 6 H px 0.2 0.3 0.1 0.7 0.0 0.0 6 H py 0.3 0.3 0.1 0.9 0.0 0.1 6 H dz2 0.1 0.1 0.0 1.0 0.1 0.7 6 H dxz 0.5 0.2 0.1 0.2 0.0 0.5 6 H dyz 0.5 0.3 0.0 0.2 0.1 0.6 6 H dx2y2 0.0 0.0 0.5 0.0 0.2 0.0 6 H dxy 1.5 0.4 0.0 0.2 0.0 0.3 120 121 122 123 124 125 1.94957 1.96674 2.00900 2.05375 2.09871 2.13777 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 1.7 4.2 34.3 2.4 1.8 0.0 0 P pz 0.3 0.6 3.4 0.4 1.6 0.0 0 P px 0.4 0.5 1.1 0.1 2.2 5.5 0 P py 0.5 0.6 1.2 0.1 2.6 4.7 0 P dz2 0.2 0.1 0.1 0.2 1.1 0.0 0 P dxz 0.2 3.4 1.0 0.8 4.5 0.1 0 P dyz 0.2 4.0 1.1 1.0 5.3 0.1 0 P dx2y2 0.0 0.0 0.0 0.0 0.1 33.4 0 P dxy 2.4 3.0 0.1 0.9 8.6 0.2 0 P f0 0.6 0.0 1.3 0.4 2.0 0.0 0 P f+1 0.5 0.6 0.3 0.7 0.4 2.4 0 P f-1 0.6 0.7 0.3 0.9 0.5 2.1 0 P f+2 0.1 0.2 0.0 0.1 0.0 2.0 0 P f-2 10.6 40.8 0.2 23.0 3.3 0.0 0 P f+3 0.8 0.4 0.4 0.0 0.3 5.7 0 P f-3 0.5 0.2 0.3 0.0 0.2 9.1 1 H s 0.4 0.3 1.5 0.1 0.8 5.8 1 H pz 0.0 0.1 0.5 0.6 0.1 0.1 1 H px 1.0 0.4 5.7 0.1 1.5 5.4 1 H py 0.0 0.3 0.2 0.4 0.1 1.8 1 H dz2 0.1 0.0 0.6 0.0 0.2 0.6 1 H dyz 0.2 0.5 0.1 0.3 0.1 0.0 1 H dx2y2 0.3 0.1 1.6 0.0 0.6 1.3 1 H dxy 0.0 0.0 0.0 0.0 0.0 0.5 2 H s 0.5 0.3 1.5 0.1 0.8 5.8 2 H pz 0.0 0.1 0.5 0.6 0.1 0.1 2 H px 0.0 0.2 0.4 0.3 0.1 1.3 2 H py 1.0 0.4 5.5 0.1 1.4 5.9 2 H dz2 0.1 0.0 0.6 0.0 0.2 0.6 2 H dxz 0.2 0.4 0.1 0.3 0.1 0.0 2 H dx2y2 0.3 0.1 1.5 0.1 0.6 1.6 2 H dxy 0.0 0.1 0.1 0.0 0.0 0.3 3 H s 0.4 0.3 4.0 0.0 0.2 0.0 3 H pz 0.0 0.3 9.2 0.4 0.1 0.0 3 H px 0.0 0.2 0.3 0.3 1.0 1.3 3 H py 0.0 0.2 0.3 0.3 1.2 1.2 3 H dz2 0.0 0.0 3.1 0.2 0.1 0.0 3 H dxz 0.1 0.1 0.1 0.0 0.1 0.3 3 H dyz 0.1 0.1 0.2 0.1 0.1 0.3 3 H dxy 0.5 0.5 0.0 0.3 0.1 0.0 4 H s 0.3 2.4 0.8 0.5 1.3 0.0 4 H pz 13.3 1.9 0.3 0.3 1.8 0.0 4 H px 0.4 0.3 1.6 0.2 5.2 0.0 4 H py 0.4 0.3 1.8 0.2 6.1 0.0 4 H dz2 9.8 3.3 1.4 0.3 0.6 0.0 4 H dxz 0.4 0.3 0.4 0.4 0.9 0.0 4 H dyz 0.4 0.4 0.4 0.5 1.1 0.0 4 H dxy 0.6 2.5 0.7 1.0 2.1 0.0 5 O s 0.3 4.4 0.1 4.5 0.5 0.0 5 O pz 7.9 3.5 1.5 4.6 2.8 0.0 5 O px 1.1 0.3 0.3 0.1 0.9 0.0 5 O py 1.3 0.4 0.4 0.1 1.1 0.0 5 O dz2 2.8 2.3 0.7 9.7 1.0 0.0 5 O dxz 0.1 0.1 0.3 0.1 2.2 0.1 5 O dyz 0.1 0.1 0.3 0.1 2.6 0.0 5 O dxy 0.2 2.6 0.2 1.8 7.3 0.0 5 O f0 2.5 0.3 0.4 9.4 0.0 0.0 5 O f+1 3.8 0.4 0.6 0.2 0.2 0.1 5 O f-1 4.4 0.5 0.8 0.3 0.2 0.1 5 O f-2 1.6 0.3 0.0 0.3 7.1 0.0 5 O f+3 0.0 0.0 0.0 0.1 0.2 0.0 5 O f-3 0.0 0.0 0.0 0.0 0.1 0.0 6 H s 0.5 1.1 0.4 5.3 3.5 0.0 6 H pz 2.2 3.0 0.9 12.9 3.3 0.0 6 H px 7.3 0.9 0.8 0.0 0.2 0.0 6 H py 8.6 1.1 0.9 0.0 0.2 0.0 6 H dz2 0.3 1.7 0.6 10.7 1.5 0.0 6 H dxz 1.8 0.3 0.4 0.1 0.3 0.0 6 H dyz 2.1 0.4 0.4 0.1 0.4 0.0 6 H dxy 0.6 0.3 0.0 0.3 0.9 0.0 126 127 128 129 130 131 2.14488 2.16692 2.26093 2.26938 2.30545 2.30910 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.2 0.0 0.0 0.1 0.0 10.1 0 P pz 5.3 0.0 0.0 1.0 0.0 0.0 0 P px 1.6 0.0 0.7 0.5 0.1 0.0 0 P py 1.8 0.0 0.6 0.6 0.0 0.0 0 P dz2 30.0 0.0 0.0 5.9 0.0 0.2 0 P dxz 0.6 0.0 3.8 0.8 0.1 2.6 0 P dyz 0.7 0.0 3.3 0.9 0.0 3.0 0 P dx2y2 0.0 0.0 3.1 0.0 0.0 0.0 0 P dxy 0.2 0.0 0.0 4.5 0.0 1.8 0 P f0 14.9 0.0 0.0 7.8 0.0 13.9 0 P f+1 3.7 13.7 2.7 14.9 0.1 8.3 0 P f-1 4.3 11.7 2.6 17.2 0.0 9.7 0 P f+2 0.0 26.7 32.6 0.0 0.2 0.0 0 P f-2 0.0 0.2 0.2 0.4 0.0 0.8 0 P f+3 0.3 8.3 5.9 5.3 0.2 12.1 0 P f-3 0.2 13.2 9.7 3.2 0.3 7.5 1 H s 1.5 0.0 0.7 0.2 0.1 2.3 1 H pz 2.3 2.5 5.2 0.1 0.1 1.8 1 H px 1.6 0.0 1.6 1.0 0.0 0.8 1 H py 0.1 2.8 1.2 2.7 0.1 1.3 1 H dz2 0.2 0.5 0.0 1.4 0.0 0.3 1 H dxz 0.5 1.3 2.7 0.1 0.0 0.9 1 H dx2y2 0.6 0.1 1.3 0.1 0.0 0.6 1 H dxy 0.0 1.5 0.9 1.5 0.0 0.6 2 H s 1.5 0.0 0.7 0.2 0.1 2.3 2 H pz 2.3 2.5 5.1 0.1 0.1 1.8 2 H px 0.2 2.8 1.4 3.0 0.1 1.2 2 H py 1.5 0.0 1.4 0.8 0.0 0.9 2 H dz2 0.2 0.5 0.0 1.4 0.0 0.3 2 H dyz 0.4 1.3 2.7 0.1 0.0 0.9 2 H dx2y2 0.5 0.1 1.0 0.1 0.0 0.8 2 H dxy 0.0 1.6 1.1 1.6 0.0 0.4 3 H s 6.6 0.0 0.0 1.5 0.0 2.8 3 H pz 6.5 0.0 0.0 2.1 0.0 1.7 3 H px 0.4 2.9 1.2 3.7 0.0 1.3 3 H py 0.5 2.5 1.1 4.3 0.0 1.5 3 H dz2 2.4 0.0 0.0 0.9 0.0 1.9 3 H dxz 0.2 1.6 0.4 2.3 0.0 0.5 3 H dyz 0.2 1.4 0.3 2.6 0.0 0.6 3 H dx2y2 0.0 0.5 1.5 0.0 0.0 0.0 3 H dxy 0.1 0.0 0.0 0.1 0.0 0.0 4 H s 0.2 0.0 0.0 0.1 0.0 0.4 4 H pz 0.1 0.0 0.0 0.7 0.0 0.0 4 H px 0.4 0.0 0.2 0.1 0.0 0.0 4 H py 0.4 0.0 0.2 0.2 0.0 0.0 4 H dz2 0.8 0.0 0.0 0.1 0.0 0.0 4 H dxz 0.1 0.0 0.0 0.0 1.4 0.0 4 H dyz 0.1 0.0 0.0 0.0 1.2 0.0 4 H dx2y2 0.0 0.0 0.1 0.0 0.3 0.0 4 H dxy 0.3 0.0 0.0 0.1 0.0 0.1 5 O s 0.0 0.0 0.0 0.1 0.0 0.4 5 O pz 0.5 0.0 0.0 0.2 0.0 0.0 5 O px 0.2 0.0 0.1 0.1 0.2 0.0 5 O py 0.2 0.0 0.1 0.1 0.1 0.0 5 O dxz 0.1 0.0 0.0 0.5 20.4 0.0 5 O dyz 0.1 0.0 0.0 0.6 17.2 0.0 5 O dx2y2 0.0 0.0 2.1 0.0 10.4 0.0 5 O dxy 0.2 0.0 0.0 0.0 0.1 0.3 5 O f+1 0.1 0.0 0.0 0.3 21.1 0.0 5 O f-1 0.1 0.0 0.0 0.4 17.9 0.0 5 O f+2 0.0 0.0 0.0 0.0 0.2 0.0 5 O f-2 0.3 0.0 0.0 0.0 0.0 0.5 5 O f+3 0.0 0.0 0.0 0.2 1.1 0.2 5 O f-3 0.0 0.0 0.0 0.1 1.8 0.1 6 H s 0.1 0.0 0.0 0.3 0.0 0.2 6 H pz 0.1 0.0 0.0 0.2 0.0 0.0 6 H px 0.4 0.0 0.0 0.1 0.1 0.0 6 H py 0.5 0.0 0.0 0.1 0.1 0.0 6 H dz2 0.1 0.0 0.0 0.2 0.0 0.0 6 H dxz 0.2 0.0 0.0 0.1 2.3 0.0 6 H dyz 0.2 0.0 0.0 0.1 2.0 0.0 6 H dx2y2 0.0 0.0 0.1 0.0 0.2 0.0 132 133 134 135 136 137 2.37369 2.38707 2.41417 2.44022 2.47363 2.47711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.6 0.0 0.1 0.0 0.0 0.0 0 P pz 4.2 0.0 2.0 0.0 0.0 0.1 0 P px 0.1 4.5 2.0 0.4 0.2 0.4 0 P py 0.1 3.9 2.3 0.3 0.1 0.4 0 P dz2 3.3 0.0 3.1 0.0 0.0 0.1 0 P dxz 0.2 2.4 0.4 0.0 0.0 0.0 0 P dyz 0.3 2.0 0.5 0.0 0.0 0.0 0 P dx2y2 0.0 7.7 0.0 0.2 0.2 0.0 0 P dxy 2.2 0.0 1.8 0.0 0.0 0.2 0 P f0 4.0 0.0 11.7 0.0 0.0 0.2 0 P f+1 0.0 10.7 0.7 0.1 0.3 0.2 0 P f-1 0.0 9.2 0.8 0.1 0.2 0.2 0 P f+2 0.0 1.9 0.0 0.8 0.1 0.0 0 P f-2 0.8 0.0 0.3 0.0 0.0 0.0 0 P f+3 7.9 4.5 4.7 0.1 0.2 0.0 0 P f-3 4.9 7.2 2.9 0.2 0.3 0.0 1 H s 1.0 2.4 0.3 0.0 0.0 0.0 1 H pz 1.0 1.1 0.7 0.4 0.0 0.0 1 H px 0.9 6.4 1.2 0.0 0.2 0.1 1 H py 1.2 0.5 2.1 0.1 0.1 0.0 1 H dz2 0.1 1.9 0.1 0.0 0.1 0.0 1 H dxz 0.2 0.5 0.5 0.1 0.0 0.0 1 H dx2y2 0.7 4.3 1.2 0.0 0.1 0.1 1 H dxy 0.8 0.3 0.9 0.0 0.0 0.0 2 H s 0.9 2.4 0.3 0.0 0.0 0.0 2 H pz 1.0 1.1 0.7 0.4 0.0 0.0 2 H px 1.1 0.7 1.9 0.1 0.1 0.0 2 H py 1.0 6.2 1.4 0.0 0.2 0.1 2 H dz2 0.1 1.9 0.1 0.0 0.1 0.0 2 H dyz 0.2 0.5 0.5 0.1 0.0 0.0 2 H dx2y2 0.9 3.9 1.5 0.0 0.1 0.0 2 H dxy 0.5 0.6 0.6 0.0 0.0 0.0 3 H s 1.1 0.0 1.9 0.0 0.0 0.0 3 H pz 3.3 0.0 4.7 0.0 0.0 0.0 3 H px 0.1 3.1 0.1 0.1 0.0 0.0 3 H py 0.1 2.7 0.1 0.1 0.0 0.0 3 H dz2 3.2 0.0 4.6 0.0 0.0 0.0 3 H dxz 0.0 1.4 0.0 0.0 0.0 0.0 3 H dyz 0.1 1.2 0.0 0.0 0.0 0.0 3 H dx2y2 0.0 0.3 0.0 0.1 0.1 0.0 4 H s 4.4 0.0 2.9 0.0 0.0 3.1 4 H pz 0.2 0.0 0.4 0.0 0.0 1.0 4 H px 0.4 0.0 0.5 0.3 0.3 0.1 4 H py 0.5 0.0 0.5 0.3 0.3 0.2 4 H dz2 0.0 0.0 0.1 0.0 0.0 1.2 4 H dxz 0.1 0.0 0.2 0.3 2.6 0.0 4 H dyz 0.1 0.0 0.2 0.3 2.2 0.1 4 H dx2y2 0.0 0.0 0.0 7.1 0.1 0.0 4 H dxy 1.5 0.0 1.4 0.0 0.0 0.7 5 O s 3.8 0.0 2.3 0.0 0.0 3.4 5 O pz 0.4 0.0 0.6 0.0 0.0 3.3 5 O px 0.3 0.0 0.2 0.5 0.3 0.2 5 O py 0.3 0.0 0.2 0.4 0.2 0.2 5 O dz2 0.2 0.0 0.3 0.0 0.0 15.8 5 O dxz 1.6 0.3 0.8 3.0 0.8 2.6 5 O dyz 1.9 0.2 1.0 2.6 0.7 3.2 5 O dx2y2 0.1 0.1 0.1 28.6 1.3 0.0 5 O dxy 7.9 0.0 6.8 0.2 0.0 5.1 5 O f0 2.2 0.0 1.2 0.0 0.0 21.8 5 O f+1 0.4 0.1 0.0 3.5 0.2 1.6 5 O f-1 0.5 0.1 0.1 2.9 0.2 2.1 5 O f+2 0.1 1.4 0.1 8.7 61.8 0.0 5 O f-2 9.2 0.0 9.0 0.1 0.4 4.9 5 O f+3 7.1 0.1 6.1 13.6 7.1 0.2 5 O f-3 4.3 0.1 3.5 22.3 12.3 0.1 6 H s 3.3 0.0 2.3 0.0 0.0 10.3 6 H pz 0.0 0.0 0.1 0.0 0.0 11.0 6 H px 0.0 0.0 0.0 0.0 0.4 0.1 6 H py 0.0 0.0 0.0 0.0 0.3 0.1 6 H dz2 0.1 0.0 0.2 0.0 0.0 4.4 6 H dxz 0.2 0.0 0.1 0.1 0.1 0.3 6 H dyz 0.2 0.0 0.1 0.1 0.1 0.3 6 H dx2y2 0.0 0.1 0.0 1.3 5.2 0.0 6 H dxy 0.4 0.0 0.3 0.0 0.0 0.2 138 139 140 141 142 143 2.49508 2.56039 2.67282 2.73998 2.76864 2.83620 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.1 0.2 3.8 0.1 0.0 0.5 0 P pz 0.5 2.4 3.3 1.2 0.0 5.0 0 P px 0.7 2.2 1.1 0.1 0.0 5.6 0 P py 0.8 2.6 1.3 0.2 0.0 6.6 0 P dxz 0.0 0.6 2.9 0.0 0.0 0.3 0 P dyz 0.1 0.7 3.4 0.0 0.0 0.3 0 P dxy 0.1 0.3 4.4 0.3 0.0 0.1 0 P f0 0.0 0.1 1.4 0.0 0.0 0.1 0 P f+1 0.0 0.2 0.1 0.0 0.0 0.1 0 P f-1 0.0 0.2 0.1 0.0 0.0 0.1 0 P f+2 0.0 0.0 0.0 0.0 0.2 0.0 0 P f-2 0.2 0.3 2.1 0.0 0.0 0.4 0 P f+3 0.0 0.1 0.6 0.1 0.1 0.1 0 P f-3 0.0 0.0 0.4 0.0 0.1 0.1 1 H s 0.0 0.1 0.5 0.0 0.0 1.1 1 H pz 0.0 0.0 0.4 0.0 0.0 0.0 1 H px 0.0 0.0 0.2 0.0 0.0 0.0 1 H py 0.0 0.0 0.5 0.0 0.0 0.2 1 H dz2 0.0 0.0 0.0 0.0 0.0 0.1 1 H dyz 0.0 0.0 0.1 0.0 0.0 0.1 1 H dx2y2 0.0 0.0 0.1 0.0 0.0 0.2 2 H s 0.0 0.1 0.5 0.0 0.0 1.1 2 H pz 0.0 0.0 0.4 0.0 0.0 0.0 2 H px 0.0 0.0 0.4 0.0 0.0 0.1 2 H py 0.0 0.0 0.2 0.0 0.0 0.1 2 H dz2 0.0 0.0 0.0 0.0 0.0 0.1 2 H dxz 0.0 0.0 0.1 0.0 0.0 0.1 2 H dx2y2 0.0 0.1 0.1 0.0 0.0 0.3 3 H s 0.0 0.0 1.2 0.1 0.0 0.8 3 H pz 0.0 0.1 0.2 0.0 0.0 0.1 3 H px 0.0 0.1 0.3 0.0 0.0 0.1 3 H py 0.0 0.1 0.4 0.0 0.0 0.2 3 H dz2 0.0 0.1 0.2 0.0 0.0 0.5 3 H dxz 0.0 0.0 0.3 0.0 0.0 0.0 3 H dyz 0.0 0.0 0.3 0.0 0.0 0.0 3 H dxy 0.0 0.2 0.1 0.0 0.0 0.1 4 H s 2.2 13.5 6.1 11.8 0.0 9.1 4 H pz 3.7 0.3 1.7 0.8 0.0 1.1 4 H px 2.4 1.1 2.3 1.9 2.5 0.1 4 H py 2.8 1.3 2.8 2.3 2.1 0.1 4 H dz2 0.2 0.3 0.8 0.5 0.0 2.5 4 H dxz 0.8 0.3 2.9 0.5 0.2 0.7 4 H dyz 0.9 0.3 3.5 0.6 0.2 0.8 4 H dx2y2 0.0 0.0 0.0 0.0 1.7 0.0 4 H dxy 2.6 1.9 5.1 4.8 0.0 0.0 5 O s 8.6 5.9 7.8 0.4 0.0 0.7 5 O pz 2.1 1.6 0.6 12.5 0.0 0.3 5 O px 5.2 1.2 0.5 2.3 7.2 0.9 5 O py 6.2 1.4 0.5 2.6 6.1 1.0 5 O dz2 0.9 2.6 0.8 6.0 0.0 2.0 5 O dxz 0.3 0.1 2.5 2.4 6.6 1.1 5 O dyz 0.4 0.2 2.9 2.9 5.5 1.3 5 O dx2y2 0.2 0.0 0.0 0.0 8.4 0.0 5 O dxy 24.5 2.3 0.1 5.3 0.1 0.4 5 O f0 1.8 0.3 9.2 4.6 0.0 1.4 5 O f+1 1.1 0.1 0.5 1.3 13.6 15.4 5 O f-1 1.4 0.1 0.6 1.4 11.6 18.0 5 O f+2 0.1 0.0 0.1 0.1 3.5 0.0 5 O f-2 18.7 2.3 8.9 9.7 0.0 0.6 5 O f+3 0.3 27.9 0.1 0.5 2.7 0.1 5 O f-3 0.1 16.9 0.1 0.3 4.4 0.0 6 H s 2.7 4.8 2.8 13.3 0.0 0.2 6 H pz 0.5 0.6 0.4 3.2 0.0 0.0 6 H px 0.5 0.5 0.2 0.1 7.0 4.2 6 H py 0.5 0.5 0.2 0.1 5.9 5.0 6 H dz2 0.7 0.7 3.1 2.8 0.0 0.2 6 H dxz 0.1 0.0 0.0 0.4 5.4 3.1 6 H dyz 0.1 0.0 0.1 0.5 4.5 3.7 6 H dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 6 H dxy 4.3 0.0 1.1 1.2 0.0 0.7 144 145 146 147 148 149 2.88595 2.90715 2.93350 2.98820 3.00279 3.52223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.4 0.0 0.2 0.0 1.2 8.4 0 P pz 25.5 0.0 5.8 0.0 9.0 6.2 0 P px 0.3 21.5 10.6 0.1 6.9 2.1 0 P py 0.3 18.3 12.5 0.1 8.1 2.4 0 P dz2 2.2 0.0 4.8 0.0 0.1 0.1 0 P dxz 0.0 0.0 0.2 0.0 0.1 0.1 0 P dyz 0.0 0.0 0.2 0.0 0.1 0.2 0 P dx2y2 0.0 7.0 0.0 0.1 0.0 0.0 0 P dxy 0.2 0.0 0.2 0.0 0.1 0.1 0 P f0 1.9 0.0 3.3 0.0 0.0 0.4 0 P f+1 0.0 2.2 0.0 0.0 0.1 0.2 0 P f-1 0.0 1.8 0.0 0.0 0.1 0.2 0 P f+2 0.0 0.0 0.0 0.1 0.0 0.0 0 P f-2 0.3 0.0 0.0 0.0 0.6 0.0 0 P f+3 0.4 1.6 1.4 0.0 0.1 0.3 0 P f-3 0.3 2.5 0.9 0.1 0.1 0.2 1 H s 0.6 17.5 6.1 0.1 1.4 12.6 1 H pz 0.2 0.0 0.2 0.1 0.0 0.1 1 H px 0.1 1.1 0.3 0.0 0.0 0.9 1 H py 0.1 0.3 0.1 0.0 0.1 0.0 1 H dz2 0.1 1.0 0.1 0.0 0.2 0.8 1 H dxz 0.1 0.0 0.5 0.1 0.0 1.1 1 H dyz 0.0 0.0 0.0 0.0 0.2 0.1 1 H dx2y2 0.1 1.2 1.2 0.0 0.6 3.5 1 H dxy 0.0 0.4 0.1 0.1 0.1 0.6 2 H s 0.6 17.3 6.2 0.1 1.4 12.5 2 H pz 0.2 0.0 0.2 0.1 0.0 0.1 2 H px 0.1 0.4 0.1 0.0 0.1 0.0 2 H py 0.1 1.1 0.3 0.0 0.0 0.9 2 H dz2 0.1 1.0 0.1 0.0 0.2 0.8 2 H dxz 0.0 0.0 0.0 0.0 0.2 0.1 2 H dyz 0.1 0.0 0.4 0.1 0.0 1.0 2 H dx2y2 0.1 1.4 1.1 0.0 0.6 3.0 2 H dxy 0.0 0.2 0.2 0.1 0.0 1.1 3 H s 10.7 0.0 12.9 0.0 1.7 19.6 3 H pz 0.5 0.0 0.9 0.0 0.1 1.2 3 H px 0.0 0.4 0.2 0.0 0.0 0.0 3 H py 0.0 0.4 0.3 0.0 0.0 0.0 3 H dz2 2.0 0.0 1.3 0.0 0.7 5.8 3 H dxz 0.1 0.4 0.0 0.0 0.1 1.3 3 H dyz 0.1 0.4 0.0 0.0 0.1 1.5 3 H dx2y2 0.0 0.3 0.0 0.0 0.0 0.0 3 H dxy 0.0 0.0 0.0 0.0 0.1 0.4 4 H s 1.6 0.0 0.9 0.0 0.8 1.1 4 H pz 1.7 0.0 0.6 0.0 8.7 0.5 4 H px 1.8 0.0 0.8 9.0 0.1 1.1 4 H py 2.1 0.0 1.0 7.6 0.1 1.2 4 H dz2 6.5 0.0 3.3 0.0 0.5 0.0 4 H dxz 0.4 0.0 0.2 1.0 4.9 0.2 4 H dyz 0.5 0.0 0.2 0.8 5.8 0.2 4 H dx2y2 0.0 0.0 0.0 14.8 0.0 0.0 4 H dxy 2.5 0.0 1.0 0.1 1.3 1.3 5 O s 3.6 0.0 1.6 0.0 1.3 0.1 5 O pz 0.8 0.0 0.3 0.0 3.9 0.1 5 O px 1.8 0.0 1.1 1.1 0.4 0.0 5 O py 2.1 0.0 1.3 0.9 0.5 0.0 5 O dz2 3.1 0.0 2.7 0.0 1.8 0.1 5 O dxz 3.8 0.0 2.1 5.7 2.2 0.2 5 O dyz 4.5 0.0 2.4 4.9 2.5 0.2 5 O dx2y2 0.0 0.1 0.0 12.9 0.0 0.0 5 O dxy 0.4 0.0 0.1 0.1 0.7 0.2 5 O f0 0.0 0.0 0.0 0.0 2.0 0.0 5 O f+1 0.0 0.0 0.1 4.1 6.0 0.0 5 O f-1 0.0 0.0 0.2 3.4 6.9 0.1 5 O f+2 0.0 0.1 0.0 6.3 0.0 0.0 5 O f-2 0.9 0.0 0.0 0.0 0.2 0.3 5 O f+3 1.6 0.0 0.7 3.8 0.3 0.2 5 O f-3 0.9 0.0 0.4 6.2 0.2 0.1 6 H s 1.1 0.0 0.5 0.0 8.5 1.0 6 H pz 0.5 0.0 0.3 0.0 1.6 0.3 6 H px 0.7 0.0 0.5 4.1 0.5 0.1 6 H py 0.8 0.0 0.6 3.4 0.6 0.1 6 H dz2 1.4 0.0 0.6 0.0 2.4 0.2 6 H dxz 3.0 0.0 1.6 4.2 0.1 0.1 6 H dyz 3.6 0.0 1.9 3.6 0.1 0.2 6 H dx2y2 0.0 0.0 0.0 0.5 0.0 0.0 6 H dxy 0.1 0.0 0.0 0.0 0.5 0.3 150 151 152 153 154 155 3.57539 3.59009 3.73204 3.90487 3.90646 3.92050 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 0.1 0.5 0.0 0.0 0.0 0 P pz 0.0 15.4 0.1 0.0 0.0 0.2 0 P px 15.8 6.0 0.2 0.0 0.0 0.0 0 P py 13.4 7.1 0.2 0.0 0.0 0.0 0 P dz2 0.0 3.7 0.0 0.0 0.0 0.2 0 P dyz 0.1 0.0 0.1 0.1 0.0 0.0 0 P dx2y2 3.8 0.0 0.0 0.1 0.0 0.0 0 P dxy 0.0 0.2 0.1 0.0 0.0 0.2 1 H s 17.7 7.4 0.6 0.0 0.0 0.0 1 H pz 0.1 0.1 0.0 0.1 0.1 0.0 1 H px 0.5 0.2 0.0 0.0 0.0 0.0 1 H py 0.1 0.0 0.0 0.0 0.2 0.0 1 H dz2 0.6 6.7 0.0 0.3 15.8 4.3 1 H dxz 0.0 0.9 0.1 0.1 5.5 0.1 1 H dyz 0.0 0.0 0.6 47.2 0.3 13.0 1 H dx2y2 10.3 0.8 0.3 0.1 5.2 1.9 1 H dxy 0.9 0.6 0.1 0.0 6.4 1.1 2 H s 17.6 7.5 0.6 0.0 0.0 0.0 2 H pz 0.1 0.1 0.0 0.1 0.1 0.0 2 H px 0.1 0.1 0.0 0.0 0.2 0.0 2 H py 0.5 0.2 0.0 0.0 0.0 0.0 2 H dz2 0.6 6.7 0.0 0.3 15.8 4.4 2 H dxz 0.0 0.0 0.6 47.2 0.5 12.9 2 H dyz 0.0 0.9 0.1 0.1 5.3 0.3 2 H dx2y2 11.0 0.6 0.2 0.1 7.0 1.4 2 H dxy 0.2 0.8 0.2 0.0 4.6 1.6 3 H s 0.0 19.1 0.4 0.0 0.0 0.0 3 H pz 0.0 0.5 0.0 0.0 0.0 0.0 3 H px 0.1 0.1 0.0 0.0 0.2 0.0 3 H py 0.0 0.1 0.0 0.0 0.1 0.0 3 H dz2 0.0 12.2 0.2 0.0 0.0 0.0 3 H dxz 0.8 0.1 0.1 1.2 3.9 0.1 3 H dyz 0.6 0.1 0.2 1.0 3.3 0.1 3 H dx2y2 4.2 0.0 0.0 0.2 25.2 0.3 3 H dxy 0.0 0.1 0.0 0.0 0.2 56.4 4 H s 0.0 0.0 2.6 0.0 0.0 0.0 4 H pz 0.0 0.0 2.8 0.0 0.0 0.1 4 H px 0.1 0.2 0.8 0.1 0.0 0.0 4 H py 0.1 0.2 0.9 0.0 0.0 0.0 4 H dz2 0.0 0.1 0.6 0.0 0.0 0.0 4 H dxz 0.0 0.0 1.4 0.0 0.0 0.0 4 H dyz 0.0 0.0 1.7 0.0 0.0 0.0 4 H dx2y2 0.0 0.0 0.0 0.5 0.0 0.0 4 H dxy 0.0 0.3 4.0 0.0 0.0 0.0 5 O s 0.0 0.0 0.4 0.0 0.0 0.0 5 O pz 0.0 0.0 0.7 0.0 0.0 0.0 5 O px 0.1 0.0 0.1 0.3 0.0 0.0 5 O py 0.1 0.0 0.1 0.3 0.0 0.0 5 O dz2 0.0 0.0 6.7 0.0 0.0 0.0 5 O dxz 0.0 0.0 0.2 0.0 0.0 0.0 5 O dyz 0.0 0.0 0.3 0.0 0.0 0.0 5 O dxy 0.0 0.1 0.3 0.0 0.0 0.0 5 O f0 0.0 0.0 6.6 0.0 0.0 0.0 5 O f+1 0.0 0.0 0.8 0.0 0.0 0.0 5 O f-1 0.0 0.0 1.0 0.0 0.0 0.0 5 O f-2 0.0 0.0 0.6 0.0 0.0 0.0 5 O f+3 0.0 0.1 0.4 0.0 0.0 0.0 5 O f-3 0.0 0.0 0.3 0.0 0.0 0.0 6 H s 0.0 0.0 24.4 0.0 0.0 0.1 6 H pz 0.0 0.0 17.5 0.0 0.0 0.1 6 H px 0.0 0.1 0.2 0.0 0.0 0.0 6 H py 0.0 0.1 0.2 0.0 0.0 0.0 6 H dz2 0.0 0.0 9.9 0.0 0.0 0.1 6 H dxz 0.0 0.0 0.2 0.2 0.0 0.0 6 H dyz 0.0 0.0 0.3 0.2 0.0 0.0 6 H dxy 0.0 0.0 8.0 0.0 0.0 0.3 156 157 158 159 160 161 3.92375 3.98184 4.00516 4.06114 4.12436 4.12744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 1.2 0.0 0.1 0.0 0.0 0.0 0 P pz 0.0 0.0 1.1 0.0 0.0 0.7 0 P px 0.0 0.9 0.4 0.0 0.6 0.2 0 P py 0.0 0.8 0.4 0.0 0.5 0.2 0 P dz2 0.0 0.0 0.6 0.0 0.0 0.0 0 P dxz 0.2 0.5 0.1 0.0 0.2 0.1 0 P dyz 0.2 0.4 0.1 0.0 0.2 0.1 0 P dx2y2 0.0 0.7 0.0 0.0 0.0 0.0 0 P dxy 0.1 0.0 1.0 0.0 0.0 0.2 0 P f0 0.0 0.0 0.1 0.0 0.0 2.3 0 P f+1 0.0 0.0 0.0 0.0 0.1 0.5 0 P f-1 0.0 0.0 0.0 0.0 0.1 0.6 0 P f+2 0.0 0.0 0.0 0.0 0.8 0.0 0 P f-2 0.3 0.0 0.0 0.0 0.0 0.0 0 P f+3 0.0 0.0 0.1 0.0 0.9 0.0 0 P f-3 0.0 0.0 0.0 0.0 1.4 0.0 1 H s 0.4 0.5 0.4 0.0 0.6 0.2 1 H pz 0.1 0.2 0.1 0.1 0.3 0.5 1 H px 0.0 0.1 0.0 0.0 1.7 0.5 1 H py 0.0 0.1 0.3 0.2 0.2 0.4 1 H dz2 1.9 11.7 14.6 0.2 0.9 2.7 1 H dxz 0.0 7.9 0.7 0.8 2.3 25.3 1 H dyz 2.3 0.7 2.5 0.2 0.5 0.3 1 H dx2y2 0.0 0.6 11.4 0.0 0.5 0.5 1 H dxy 0.0 3.1 3.7 0.5 23.1 2.0 2 H s 0.4 0.5 0.4 0.0 0.6 0.2 2 H pz 0.1 0.2 0.1 0.1 0.3 0.5 2 H px 0.0 0.1 0.3 0.2 0.2 0.5 2 H py 0.0 0.0 0.0 0.0 1.7 0.5 2 H dz2 1.9 11.6 14.7 0.1 0.9 2.7 2 H dxz 2.2 0.3 2.3 0.2 0.7 0.8 2 H dyz 0.0 8.2 0.9 0.8 2.1 24.8 2 H dx2y2 0.0 1.0 9.2 0.0 0.0 0.2 2 H dxy 0.0 2.7 5.8 0.5 23.7 2.1 3 H s 0.5 0.0 0.7 0.0 0.0 1.0 3 H pz 0.0 0.0 0.0 0.0 0.0 2.5 3 H px 0.1 0.1 0.4 0.1 0.6 0.1 3 H py 0.2 0.0 0.4 0.1 0.5 0.2 3 H dz2 0.3 0.0 0.3 0.0 0.0 0.7 3 H dxz 1.8 1.9 6.0 0.1 14.0 10.9 3 H dyz 2.1 1.6 7.0 0.1 11.9 12.9 3 H dx2y2 0.0 39.3 0.0 0.7 2.4 0.0 3 H dxy 0.5 0.2 6.8 0.0 0.0 1.3 4 H s 19.3 0.0 1.7 0.0 0.0 0.1 4 H pz 1.5 0.0 0.2 0.0 0.0 0.0 4 H px 7.4 0.1 0.4 2.1 0.0 0.0 4 H py 8.8 0.1 0.4 1.8 0.0 0.0 4 H dz2 0.6 0.0 0.3 0.0 0.0 0.1 4 H dxz 2.2 1.0 0.3 19.1 0.2 0.0 4 H dyz 2.5 0.8 0.3 16.2 0.2 0.0 4 H dx2y2 0.1 0.2 0.0 5.8 1.3 0.0 4 H dxy 11.4 0.0 0.2 0.0 0.0 0.0 5 O s 1.1 0.0 0.1 0.0 0.0 0.0 5 O pz 0.5 0.0 0.0 0.0 0.0 0.0 5 O px 0.5 0.2 0.0 0.0 1.3 0.0 5 O py 0.6 0.1 0.0 0.0 1.1 0.0 5 O dz2 0.1 0.0 0.0 0.0 0.0 0.0 5 O dxz 0.9 0.0 0.1 0.3 0.0 0.0 5 O dyz 1.1 0.0 0.2 0.3 0.0 0.0 5 O dx2y2 0.0 0.0 0.0 0.3 0.1 0.0 5 O dxy 2.8 0.0 0.1 0.0 0.0 0.0 5 O f0 3.7 0.0 0.5 0.0 0.0 0.0 5 O f+1 0.1 0.0 0.1 0.4 0.0 0.0 5 O f-1 0.1 0.0 0.1 0.3 0.0 0.0 5 O f+2 0.0 0.0 0.0 0.4 0.0 0.0 5 O f-2 2.2 0.0 0.2 0.0 0.0 0.0 5 O f+3 1.7 0.0 0.0 0.1 0.0 0.0 5 O f-3 1.0 0.0 0.0 0.2 0.0 0.0 6 H s 2.7 0.0 0.1 0.0 0.0 0.0 6 H pz 1.2 0.0 0.0 0.0 0.0 0.0 6 H px 0.9 0.1 0.6 2.8 0.1 0.1 6 H py 1.1 0.1 0.7 2.4 0.1 0.1 6 H dz2 3.6 0.0 0.1 0.0 0.0 0.0 6 H dxz 1.2 0.1 0.1 0.2 0.5 0.0 6 H dyz 1.3 0.1 0.2 0.2 0.4 0.0 6 H dx2y2 0.0 1.0 0.0 41.2 0.1 0.0 6 H dxy 0.7 0.0 0.0 0.3 0.0 0.0 162 163 164 165 166 167 4.18914 4.19845 4.20970 4.23074 4.29012 4.30917 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.1 0.0 0.0 0.0 0.0 0.4 0 P pz 0.0 0.0 0.0 0.2 0.0 0.6 0 P px 0.1 0.0 0.1 0.0 0.0 0.6 0 P py 0.1 0.0 0.1 0.0 0.0 0.7 0 P dxz 0.0 0.0 0.1 0.0 0.0 0.6 0 P dyz 0.0 0.0 0.1 0.0 0.0 0.7 0 P dx2y2 0.0 0.0 0.1 0.0 0.0 0.0 0 P dxy 0.0 0.0 0.0 0.1 0.0 0.3 0 P f+1 0.0 1.2 0.0 0.0 0.0 0.0 0 P f-1 0.1 1.0 0.0 0.0 0.0 0.0 0 P f+2 0.0 2.2 0.1 0.0 0.0 0.0 0 P f-2 3.6 0.0 0.0 0.5 0.0 0.0 0 P f+3 0.0 0.6 0.1 0.0 0.0 0.0 0 P f-3 0.0 1.0 0.2 0.0 0.0 0.0 1 H s 0.1 0.0 0.1 0.0 0.0 1.0 1 H pz 0.0 0.3 0.6 0.1 0.7 3.8 1 H px 0.0 0.0 0.2 0.1 0.0 10.9 1 H py 0.0 0.7 0.6 0.2 0.0 2.5 1 H dz2 0.1 7.8 0.2 0.0 0.0 0.0 1 H dxz 0.3 8.7 0.2 0.0 0.0 6.2 1 H dyz 26.6 0.0 0.4 2.2 0.0 0.1 1 H dx2y2 0.0 2.4 0.5 0.1 0.1 0.2 1 H dxy 0.2 8.7 2.7 0.0 0.0 5.2 2 H s 0.1 0.0 0.1 0.0 0.0 1.0 2 H pz 0.0 0.3 0.6 0.1 0.7 3.8 2 H px 0.0 0.7 0.5 0.2 0.0 3.4 2 H py 0.0 0.0 0.2 0.0 0.0 10.1 2 H dz2 0.2 7.8 0.2 0.0 0.0 0.0 2 H dxz 26.0 0.2 0.4 2.3 0.0 0.3 2 H dyz 1.0 8.5 0.2 0.0 0.0 6.1 2 H dx2y2 0.0 1.1 0.2 0.1 0.1 0.0 2 H dxy 0.2 9.9 3.0 0.0 0.0 5.3 3 H s 0.1 0.0 0.0 0.1 0.0 0.9 3 H pz 0.0 0.0 0.0 0.0 0.3 8.1 3 H px 0.0 0.3 0.1 0.0 0.1 5.1 3 H py 0.0 0.3 0.1 0.1 0.1 5.9 3 H dz2 0.0 0.0 0.0 0.0 0.0 0.2 3 H dxz 0.6 13.4 0.0 0.4 0.3 6.1 3 H dyz 0.7 11.5 0.0 0.5 0.4 7.1 3 H dx2y2 0.2 7.5 0.3 0.0 0.0 0.0 3 H dxy 25.8 0.0 0.0 3.8 0.0 0.4 4 H s 0.7 0.0 0.0 1.3 0.5 0.2 4 H pz 0.3 0.0 0.0 1.0 1.2 0.1 4 H px 0.1 0.0 0.2 0.1 0.7 0.0 4 H py 0.1 0.0 0.2 0.1 0.8 0.0 4 H dz2 3.0 0.0 0.0 16.4 29.5 0.2 4 H dxz 0.4 0.0 0.1 6.3 0.6 0.1 4 H dyz 0.5 0.0 0.1 7.8 0.8 0.1 4 H dx2y2 0.0 0.8 23.2 0.1 0.0 0.0 4 H dxy 4.5 0.0 0.2 12.4 2.8 0.1 5 O s 0.1 0.0 0.0 0.3 0.1 0.0 5 O pz 0.0 0.0 0.0 0.3 1.6 0.0 5 O px 0.1 0.9 20.9 0.2 0.3 0.0 5 O py 0.1 0.8 17.7 0.3 0.3 0.0 5 O dz2 0.1 0.0 0.0 1.1 0.1 0.0 5 O dxz 0.0 0.0 0.2 0.5 0.1 0.0 5 O dyz 0.0 0.0 0.2 0.6 0.1 0.0 5 O dx2y2 0.0 0.0 0.6 0.0 0.0 0.0 5 O dxy 0.5 0.0 0.0 0.9 0.1 0.0 5 O f0 0.1 0.0 0.0 2.2 0.1 0.0 5 O f+1 0.0 0.0 0.2 0.2 0.6 0.0 5 O f-1 0.0 0.0 0.1 0.2 0.7 0.0 5 O f+2 0.0 0.0 0.8 0.0 0.0 0.0 5 O f-2 0.0 0.0 0.0 2.7 1.7 0.0 5 O f+3 0.3 0.0 0.0 0.2 0.1 0.0 5 O f-3 0.2 0.0 0.0 0.1 0.1 0.0 6 H s 0.0 0.0 0.0 0.7 1.1 0.0 6 H pz 0.0 0.0 0.0 1.0 4.7 0.1 6 H px 0.0 0.0 0.2 0.1 0.5 0.1 6 H py 0.0 0.0 0.1 0.1 0.5 0.2 6 H dz2 0.0 0.0 0.0 0.4 1.8 0.0 6 H dxz 0.0 0.3 7.8 0.9 1.0 0.0 6 H dyz 0.0 0.2 6.5 1.1 1.1 0.0 6 H dx2y2 0.0 0.6 8.1 0.2 0.3 0.0 6 H dxy 2.4 0.0 0.1 28.9 42.9 0.5 168 169 170 171 172 173 4.32052 4.39088 4.40488 4.41803 4.45549 4.45561 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P pz 0.0 0.0 0.2 0.0 0.0 0.0 0 P px 0.0 0.1 0.0 0.1 0.0 0.1 0 P dz2 0.0 0.0 0.2 0.0 0.2 0.0 0 P dxz 0.0 1.2 0.4 1.0 0.1 0.0 0 P dyz 0.0 1.1 0.5 0.8 0.0 0.1 0 P dx2y2 0.0 0.1 0.0 0.1 0.0 0.2 0 P dxy 0.0 0.0 2.0 0.0 0.4 0.1 0 P f+1 0.0 0.3 0.6 0.3 0.2 0.0 0 P f-1 0.0 0.2 0.7 0.3 0.1 0.1 0 P f+2 0.0 1.0 0.0 0.8 0.0 0.0 0 P f+3 0.0 0.0 0.5 0.0 0.1 0.1 0 P f-3 0.0 0.0 0.3 0.1 0.1 0.0 1 H s 0.0 0.1 0.1 0.1 0.0 0.1 1 H pz 0.1 2.0 10.8 2.2 1.5 1.4 1 H px 0.0 0.7 0.6 0.3 0.2 0.9 1 H py 0.1 2.5 8.3 0.5 1.8 0.1 1 H dz2 0.0 0.8 2.6 1.3 0.9 0.1 1 H dxz 0.0 5.4 0.2 3.8 0.1 0.3 1 H dx2y2 0.0 0.0 1.6 0.0 0.2 0.3 1 H dxy 0.0 0.5 6.3 0.3 1.9 0.3 2 H s 0.0 0.1 0.1 0.1 0.1 0.0 2 H pz 0.1 1.9 10.9 2.1 2.8 0.0 2 H px 0.1 2.2 8.7 0.3 0.6 1.3 2 H py 0.0 0.9 0.3 0.4 0.9 0.2 2 H dz2 0.0 0.8 2.6 1.3 0.2 0.8 2 H dyz 0.0 5.4 0.3 3.8 0.0 0.4 2 H dx2y2 0.0 0.0 2.6 0.0 0.8 0.0 2 H dxy 0.0 0.5 5.2 0.3 1.5 0.4 3 H s 0.0 0.0 0.2 0.0 0.1 0.0 3 H pz 0.0 0.0 1.3 0.0 0.6 0.1 3 H px 0.0 9.9 0.3 6.0 0.0 2.7 3 H py 0.0 8.5 0.3 5.2 1.5 1.0 3 H dz2 0.0 0.0 2.2 0.0 0.3 0.0 3 H dxz 0.0 1.9 3.2 1.6 0.7 0.1 3 H dyz 0.0 1.6 3.9 1.3 0.2 0.6 3 H dx2y2 0.0 4.4 0.0 4.4 0.1 0.8 3 H dxy 0.0 0.0 0.1 0.0 0.3 0.0 4 H pz 0.0 0.0 4.9 0.0 28.9 4.9 4 H px 4.7 6.3 0.1 0.1 13.6 20.8 4 H py 4.0 5.4 0.1 0.1 0.2 30.1 4 H dz2 0.0 0.0 0.0 0.0 3.1 0.5 4 H dxz 14.2 2.9 1.1 8.1 2.1 0.0 4 H dyz 11.9 2.4 1.4 6.8 1.4 1.1 4 H dx2y2 0.7 0.5 0.0 0.0 0.5 3.6 4 H dxy 0.0 0.0 0.7 0.0 0.4 0.0 5 O s 0.0 0.0 0.2 0.0 0.3 0.1 5 O pz 0.0 0.0 0.3 0.0 0.7 0.1 5 O px 2.2 0.0 0.2 1.6 0.8 2.4 5 O py 1.9 0.0 0.2 1.4 1.1 1.9 5 O dz2 0.0 0.0 0.1 0.0 0.3 0.1 5 O dxz 0.2 0.1 0.1 0.3 0.3 0.3 5 O dyz 0.2 0.1 0.2 0.3 0.7 0.0 5 O dx2y2 1.0 0.1 0.0 0.3 0.1 0.7 5 O f+1 1.1 0.5 0.0 0.7 0.1 0.2 5 O f-1 1.0 0.4 0.1 0.6 0.2 0.1 5 O f+2 4.8 0.6 0.0 0.7 0.1 0.4 5 O f-2 0.0 0.0 0.0 0.0 0.2 0.0 5 O f+3 0.3 0.1 0.1 0.1 0.0 1.4 5 O f-3 0.5 0.1 0.0 0.1 0.6 1.6 6 H s 0.0 0.0 0.1 0.0 0.4 0.1 6 H pz 0.0 0.0 0.1 0.0 0.5 0.1 6 H px 8.9 12.0 3.8 20.0 8.5 0.1 6 H py 7.5 10.1 4.7 16.8 4.9 4.7 6 H dz2 0.0 0.0 0.0 0.0 0.3 0.1 6 H dxz 3.0 2.2 1.4 1.4 2.8 2.7 6 H dyz 2.6 1.9 1.7 1.2 6.2 0.0 6 H dx2y2 28.5 0.0 0.0 0.6 1.5 8.5 6 H dxy 0.2 0.0 0.2 0.0 0.1 0.2 174 175 176 177 178 179 4.47479 4.52715 4.53350 4.56113 4.60459 4.65001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.9 0.0 0.0 0.0 0.0 0.0 0 P pz 1.1 0.7 0.0 0.0 0.3 0.0 0 P px 0.8 0.3 0.0 0.6 0.1 0.9 0 P py 0.9 0.3 0.0 0.5 0.2 0.7 0 P dz2 0.0 0.4 0.0 0.0 2.3 0.0 0 P dxz 0.8 0.3 0.1 0.9 0.1 0.0 0 P dyz 1.0 0.3 0.1 0.7 0.1 0.0 0 P dx2y2 0.0 0.0 0.0 1.8 0.0 12.2 0 P dxy 0.5 1.7 0.0 0.0 0.4 0.1 0 P f0 1.1 0.1 0.0 0.0 0.4 0.0 0 P f+1 0.7 0.4 0.0 0.7 0.0 0.3 0 P f-1 0.8 0.5 0.0 0.6 0.0 0.3 0 P f+2 0.0 0.0 0.6 0.6 0.0 0.2 0 P f+3 1.0 0.9 0.1 0.1 0.1 0.7 0 P f-3 0.6 0.6 0.1 0.1 0.1 1.0 1 H s 0.8 0.1 0.0 0.5 0.0 1.7 1 H pz 0.7 12.7 18.7 2.9 1.4 1.4 1 H px 11.1 1.4 0.1 5.8 0.3 21.5 1 H py 1.5 1.9 10.7 24.9 1.0 6.1 1 H dz2 2.4 0.5 0.0 1.4 0.1 1.0 1 H dxz 2.4 0.9 0.7 2.5 0.1 0.2 1 H dx2y2 6.3 1.8 0.2 0.7 1.4 7.9 1 H dxy 1.7 6.2 0.2 0.3 1.0 0.1 2 H s 0.8 0.1 0.0 0.5 0.0 1.6 2 H pz 0.7 12.5 18.9 3.1 1.5 1.3 2 H px 0.9 1.6 10.8 23.1 0.9 7.9 2 H py 11.6 1.6 0.0 7.8 0.3 19.2 2 H dz2 2.4 0.5 0.1 1.4 0.1 1.0 2 H dxz 0.1 0.0 0.0 0.0 0.0 0.0 2 H dyz 2.4 0.9 0.7 2.5 0.1 0.2 2 H dx2y2 7.2 2.8 0.2 0.6 1.9 7.3 2 H dxy 0.8 5.1 0.3 0.3 0.6 0.6 3 H s 1.0 0.2 0.0 0.0 0.2 0.0 3 H pz 16.0 5.4 0.0 0.0 3.0 0.0 3 H px 2.1 15.3 18.6 1.5 1.1 1.6 3 H py 2.5 17.7 16.1 1.3 1.2 1.3 3 H dz2 11.5 0.9 0.0 0.0 3.5 0.0 3 H dxz 0.8 0.6 0.2 4.1 0.1 0.0 3 H dyz 0.9 0.7 0.1 3.5 0.1 0.0 3 H dx2y2 0.0 0.0 1.1 1.3 0.0 1.0 3 H dxy 0.2 0.0 0.0 0.0 0.0 0.0 4 H s 0.0 0.0 0.0 0.0 1.2 0.0 4 H pz 0.1 0.1 0.0 0.0 10.5 0.0 4 H px 0.1 0.0 0.3 0.1 5.9 0.1 4 H py 0.1 0.0 0.3 0.1 7.1 0.1 4 H dz2 0.0 0.4 0.0 0.0 2.1 0.0 4 H dxz 0.0 0.1 0.0 0.6 0.3 0.1 4 H dyz 0.0 0.1 0.0 0.5 0.3 0.1 4 H dx2y2 0.0 0.0 0.0 0.1 0.0 0.1 5 O pz 0.0 0.0 0.0 0.0 3.3 0.0 5 O px 0.0 0.0 0.1 0.6 0.4 0.1 5 O py 0.0 0.0 0.1 0.5 0.4 0.1 5 O dz2 0.0 0.0 0.0 0.0 0.3 0.0 5 O dx2y2 0.0 0.0 0.0 0.1 0.0 0.0 5 O f0 0.0 0.0 0.0 0.0 0.2 0.0 5 O f+1 0.0 0.0 0.0 0.0 2.4 0.0 5 O f-1 0.0 0.0 0.0 0.0 2.8 0.0 5 O f-2 0.0 0.0 0.0 0.0 0.7 0.0 6 H s 0.0 0.0 0.0 0.0 0.8 0.0 6 H pz 0.0 0.0 0.0 0.0 2.7 0.0 6 H px 0.0 0.1 0.0 0.2 15.4 0.0 6 H py 0.0 0.1 0.0 0.2 18.2 0.0 6 H dz2 0.0 0.1 0.0 0.0 0.2 0.0 6 H dxz 0.0 0.1 0.0 0.1 0.2 0.0 6 H dyz 0.0 0.2 0.0 0.1 0.2 0.0 6 H dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 6 H dxy 0.0 0.3 0.0 0.0 0.3 0.0 180 181 182 183 184 185 4.65463 4.70427 4.78525 4.84089 4.84831 4.93570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.0 0.6 0.1 0.0 1.5 13.4 0 P pz 0.8 1.1 0.1 0.0 0.7 1.1 0 P px 0.2 0.9 0.0 0.6 0.3 0.5 0 P py 0.2 1.1 0.1 0.5 0.3 0.6 0 P dz2 10.9 0.0 0.0 0.0 0.1 0.0 0 P dxz 0.1 1.3 0.0 2.9 0.5 0.5 0 P dyz 0.1 1.5 0.0 2.5 0.6 0.6 0 P dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 0 P dxy 0.1 1.2 0.0 0.0 3.7 0.1 0 P f0 1.4 0.1 0.0 0.0 0.0 0.5 0 P f+1 0.1 0.0 0.0 0.3 0.3 0.4 0 P f-1 0.2 0.1 0.0 0.2 0.3 0.5 0 P f+2 0.0 0.0 0.0 1.0 0.0 0.0 0 P f+3 0.2 0.1 0.0 0.1 0.6 0.3 0 P f-3 0.1 0.0 0.0 0.1 0.4 0.2 1 H s 0.6 0.1 0.0 0.0 0.3 4.6 1 H pz 1.7 9.2 0.0 19.6 2.9 0.4 1 H px 8.2 0.5 0.2 1.1 0.2 5.4 1 H py 0.1 10.4 0.0 0.9 18.2 1.8 1 H dz2 2.3 0.3 0.0 0.8 1.0 1.6 1 H dxz 0.0 3.7 0.0 5.8 0.6 1.9 1 H dyz 0.0 0.1 0.0 0.3 0.0 0.0 1 H dx2y2 0.4 0.8 0.1 0.2 0.1 6.6 1 H dxy 0.1 3.5 0.0 0.0 7.2 0.1 2 H s 0.6 0.1 0.0 0.0 0.3 4.6 2 H pz 1.7 9.2 0.0 19.5 3.0 0.3 2 H px 0.0 10.0 0.0 0.8 18.4 1.4 2 H py 8.8 1.0 0.2 1.2 0.0 5.8 2 H dz2 2.3 0.3 0.0 0.8 1.0 1.6 2 H dxz 0.0 0.2 0.0 0.1 0.1 0.1 2 H dyz 0.0 3.6 0.0 5.9 0.7 1.9 2 H dx2y2 0.4 1.4 0.1 0.2 0.1 6.3 2 H dxy 0.1 2.9 0.0 0.0 7.2 0.4 3 H s 2.6 0.1 0.0 0.0 0.7 4.7 3 H pz 26.5 0.9 0.0 0.0 4.5 5.3 3 H px 2.2 9.7 0.0 11.5 5.2 1.7 3 H py 2.6 11.3 0.0 9.8 6.2 2.0 3 H dz2 8.1 3.1 0.0 0.0 4.3 5.7 3 H dxz 0.7 2.5 0.0 4.5 0.9 3.4 3 H dyz 0.8 2.9 0.0 3.8 1.1 3.9 3 H dx2y2 0.0 0.0 0.0 2.1 0.0 0.0 3 H dxy 0.1 0.4 0.1 0.0 0.2 0.0 4 H s 0.2 0.5 0.7 0.0 0.1 0.2 4 H pz 2.8 0.7 1.8 0.0 0.6 1.2 4 H px 1.0 0.0 4.2 0.2 0.0 1.1 4 H py 1.2 0.1 4.9 0.2 0.0 1.2 4 H dz2 0.4 0.1 6.3 0.0 0.2 0.6 4 H dxz 0.1 0.0 0.5 0.1 0.1 0.0 4 H dyz 0.1 0.1 0.6 0.0 0.1 0.0 4 H dx2y2 0.0 0.0 0.0 0.4 0.0 0.0 4 H dxy 0.0 0.1 0.0 0.0 0.2 0.6 5 O s 0.0 0.1 6.0 0.0 0.0 0.2 5 O pz 0.6 0.0 18.4 0.0 0.2 0.5 5 O px 0.0 0.0 5.5 0.4 0.2 1.0 5 O py 0.0 0.1 6.5 0.4 0.3 1.2 5 O dz2 0.1 0.0 1.1 0.0 0.2 0.1 5 O dxz 0.0 0.0 0.1 0.1 0.0 0.1 5 O dyz 0.0 0.0 0.2 0.1 0.0 0.1 5 O dx2y2 0.0 0.0 0.0 0.2 0.0 0.0 5 O dxy 0.0 0.1 1.1 0.0 0.0 0.3 5 O f0 0.1 0.0 1.3 0.0 0.0 0.0 5 O f+1 0.5 0.1 0.2 0.0 0.1 0.0 5 O f-1 0.6 0.1 0.2 0.0 0.1 0.0 5 O f-2 0.1 0.1 0.1 0.0 0.1 0.0 5 O f+3 0.0 0.0 0.6 0.0 0.0 0.0 5 O f-3 0.0 0.0 0.4 0.0 0.0 0.0 6 H s 0.2 0.0 1.7 0.0 0.1 0.0 6 H pz 0.6 0.0 31.4 0.0 0.0 0.0 6 H px 2.5 0.6 1.5 0.0 1.2 0.1 6 H py 3.0 0.7 1.7 0.0 1.4 0.1 6 H dz2 0.1 0.2 1.1 0.0 0.2 0.3 6 H dxz 0.1 0.0 0.1 0.3 0.2 0.4 6 H dyz 0.1 0.0 0.1 0.3 0.2 0.4 6 H dxy 0.1 0.0 0.3 0.0 0.1 0.0 186 187 188 189 190 191 4.97853 5.16320 5.19218 5.21868 5.22871 5.32412 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 1.3 0.0 0.1 0.0 0.0 0.0 0 P pz 0.2 0.0 0.3 0.0 2.0 0.0 0 P px 0.1 0.2 0.1 2.1 0.7 0.0 0 P py 0.1 0.1 0.2 1.8 0.8 0.0 0 P dz2 0.0 0.0 2.0 0.0 10.5 0.2 0 P dxz 0.0 0.0 0.0 0.3 0.1 0.0 0 P dyz 0.0 0.0 0.0 0.2 0.1 0.0 0 P dx2y2 0.0 0.8 0.0 11.1 0.0 0.0 0 P dxy 0.1 0.0 0.1 0.1 0.1 0.0 0 P f0 0.0 0.0 0.1 0.0 0.4 0.0 0 P f+1 0.0 0.0 0.0 0.3 0.0 0.0 0 P f-1 0.0 0.0 0.0 0.2 0.0 0.0 0 P f+3 0.0 0.0 0.0 0.1 0.2 0.0 0 P f-3 0.0 0.0 0.0 0.2 0.1 0.0 1 H s 0.5 0.6 0.7 8.4 2.8 0.0 1 H pz 0.2 0.0 0.2 0.5 0.3 0.0 1 H px 0.4 1.3 1.0 14.4 4.5 0.0 1 H py 0.4 0.0 0.1 0.6 0.0 0.0 1 H dz2 0.2 0.2 0.4 2.4 2.0 0.0 1 H dxz 0.1 0.0 0.0 0.3 0.3 0.0 1 H dx2y2 0.6 0.9 0.7 10.4 2.3 0.0 1 H dxy 0.2 0.0 0.2 0.1 0.5 0.0 2 H s 0.5 0.6 0.7 8.3 2.9 0.0 2 H pz 0.2 0.0 0.2 0.5 0.3 0.0 2 H px 0.4 0.1 0.1 1.1 0.1 0.0 2 H py 0.3 1.2 1.0 13.8 4.6 0.0 2 H dz2 0.2 0.2 0.4 2.4 2.1 0.0 2 H dyz 0.1 0.0 0.0 0.3 0.3 0.0 2 H dx2y2 0.5 0.9 0.6 10.4 2.0 0.0 2 H dxy 0.3 0.0 0.3 0.0 0.9 0.0 3 H s 0.5 0.0 1.5 0.0 9.7 0.2 3 H pz 0.7 0.0 3.2 0.0 14.8 0.2 3 H px 0.0 0.0 0.2 0.1 0.9 0.0 3 H py 0.0 0.0 0.2 0.1 1.0 0.0 3 H dz2 1.0 0.0 2.6 0.0 13.8 0.2 3 H dxz 0.2 0.0 0.0 0.6 0.4 0.0 3 H dyz 0.3 0.0 0.0 0.6 0.4 0.0 3 H dx2y2 0.0 0.0 0.0 0.5 0.0 0.0 4 H s 0.7 0.0 3.4 0.0 1.2 6.5 4 H pz 11.7 0.0 5.3 0.0 1.4 5.1 4 H px 2.1 4.0 0.8 0.2 0.3 4.5 4 H py 2.4 3.4 0.9 0.1 0.3 5.3 4 H dz2 4.8 0.0 1.2 0.0 0.1 1.7 4 H dxz 0.8 0.9 8.9 0.0 1.6 1.8 4 H dyz 0.9 0.8 10.4 0.0 1.9 2.1 4 H dx2y2 0.1 24.0 0.0 1.5 0.0 0.1 4 H dxy 9.5 0.2 3.9 0.0 1.6 6.9 5 O s 3.4 0.0 0.0 0.0 0.1 1.9 5 O pz 7.9 0.0 3.0 0.0 0.4 6.9 5 O px 4.5 0.0 0.3 0.1 0.1 2.3 5 O py 5.3 0.0 0.3 0.1 0.1 2.7 5 O dz2 2.6 0.0 4.8 0.0 1.0 7.0 5 O dxz 0.2 5.9 1.0 0.5 0.3 1.3 5 O dyz 0.2 5.1 1.2 0.5 0.4 1.6 5 O dx2y2 0.0 4.3 0.0 0.2 0.0 0.0 5 O dxy 0.8 0.0 1.4 0.0 0.6 3.8 5 O f0 1.0 0.0 0.1 0.0 0.0 0.1 5 O f+1 0.1 3.7 0.4 0.4 0.0 5.5 5 O f-1 0.1 3.1 0.5 0.4 0.0 6.5 5 O f+2 0.0 3.0 0.0 0.1 0.0 0.0 5 O f-2 0.0 0.0 0.3 0.0 0.1 0.4 5 O f+3 0.1 1.6 0.0 0.1 0.1 1.8 5 O f-3 0.0 2.6 0.0 0.1 0.0 1.1 6 H s 1.0 0.0 3.4 0.0 0.8 3.2 6 H pz 2.3 0.0 3.8 0.0 0.9 5.7 6 H px 1.4 3.8 1.1 0.4 0.4 1.6 6 H py 1.6 3.2 1.3 0.3 0.5 1.9 6 H dz2 5.8 0.0 17.8 0.0 2.7 0.7 6 H dxz 8.5 11.8 3.2 1.3 0.4 2.5 6 H dyz 10.1 9.9 3.7 1.1 0.4 2.9 6 H dx2y2 0.0 1.2 0.0 0.1 0.0 0.0 6 H dxy 0.0 0.0 0.1 0.0 0.2 3.2 192 193 194 195 196 197 5.42741 5.53798 5.71144 6.22484 6.42237 6.42687 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.2 0.0 0.0 0.0 0.0 0.0 0 P dz2 0.0 0.0 0.0 0.0 0.0 1.9 0 P dxz 0.1 0.0 0.0 0.1 50.7 21.6 0 P dyz 0.1 0.0 0.0 0.1 43.2 25.3 0 P dx2y2 0.0 0.1 0.0 0.0 0.0 0.3 0 P dxy 0.3 0.0 0.1 0.1 0.0 44.2 0 P f+1 0.0 0.0 0.0 0.0 0.1 0.1 0 P f-1 0.0 0.0 0.0 0.0 0.1 0.1 0 P f+2 0.0 0.0 0.0 0.0 0.2 0.0 0 P f+3 0.0 0.0 0.0 0.0 0.0 0.1 1 H pz 0.0 0.0 0.0 0.0 0.1 0.1 1 H py 0.0 0.0 0.0 0.0 0.0 0.1 1 H dxz 0.0 0.0 0.0 0.0 1.2 0.5 1 H dxy 0.1 0.0 0.0 0.0 0.0 1.1 2 H pz 0.0 0.0 0.0 0.0 0.1 0.1 2 H px 0.0 0.0 0.0 0.0 0.0 0.1 2 H dyz 0.0 0.0 0.0 0.0 1.2 0.5 2 H dxy 0.1 0.0 0.0 0.0 0.0 1.0 3 H px 0.0 0.0 0.0 0.0 0.1 0.1 3 H py 0.0 0.0 0.0 0.0 0.1 0.1 3 H dxz 0.1 0.0 0.0 0.0 1.1 0.6 3 H dyz 0.1 0.0 0.0 0.0 1.0 0.7 3 H dx2y2 0.0 0.0 0.0 0.0 0.2 0.0 4 H s 2.4 0.0 5.0 2.9 0.0 0.0 4 H pz 2.2 0.0 2.6 5.9 0.0 0.0 4 H px 0.8 2.4 4.2 0.9 0.0 0.0 4 H py 0.9 2.0 5.0 1.1 0.0 0.0 4 H dz2 1.8 0.0 4.9 2.7 0.0 0.0 4 H dxz 4.2 2.0 0.2 1.3 0.0 0.0 4 H dyz 5.0 1.7 0.3 1.5 0.0 0.0 4 H dx2y2 0.1 12.7 0.0 0.0 0.0 0.0 4 H dxy 10.0 0.1 4.1 0.3 0.0 0.0 5 O s 17.4 0.0 5.8 6.7 0.0 0.1 5 O pz 1.2 0.0 0.6 10.0 0.0 0.1 5 O px 3.1 21.6 0.3 11.7 0.0 0.1 5 O py 3.7 18.3 0.3 13.9 0.0 0.1 5 O dz2 5.8 0.0 3.3 0.6 0.0 0.0 5 O dxz 0.4 1.0 5.2 2.2 0.0 0.0 5 O dyz 0.5 0.8 6.1 2.6 0.0 0.0 5 O dx2y2 0.0 5.1 0.0 0.0 0.1 0.0 5 O dxy 5.0 0.0 0.3 2.2 0.0 0.0 5 O f0 4.9 0.0 15.5 4.8 0.0 0.0 5 O f+1 0.2 3.1 0.2 0.2 0.0 0.0 5 O f-1 0.3 2.6 0.2 0.3 0.0 0.0 5 O f+2 0.0 0.8 0.1 0.0 0.0 0.0 5 O f-2 0.9 0.0 11.8 1.2 0.0 0.0 5 O f+3 0.1 2.0 0.0 6.9 0.0 0.1 5 O f-3 0.1 3.2 0.0 4.2 0.0 0.1 6 H s 5.2 0.0 3.7 2.9 0.0 0.0 6 H pz 5.2 0.0 2.3 3.8 0.0 0.0 6 H px 0.0 2.4 3.9 1.3 0.0 0.0 6 H py 0.0 2.1 4.7 1.5 0.0 0.0 6 H dz2 16.6 0.0 1.0 0.2 0.0 0.0 6 H dxz 0.0 8.5 3.6 2.7 0.0 0.0 6 H dyz 0.1 7.2 4.3 3.2 0.0 0.0 198 199 200 201 202 203 6.53257 6.56874 6.75060 6.94270 7.15146 7.29348 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.2 0.2 0.0 0.0 0.0 0.0 0 P dz2 0.2 0.0 0.0 0.0 0.0 0.0 0 P dxz 14.1 6.9 0.0 0.0 0.0 0.0 0 P dyz 16.6 8.1 0.0 0.0 0.0 0.0 0 P dx2y2 0.2 0.1 0.0 0.0 0.1 0.0 0 P dxy 27.0 20.9 0.0 0.1 0.0 0.0 1 H dxz 0.2 0.1 0.0 0.0 0.0 0.0 1 H dxy 0.5 0.3 0.0 0.0 0.0 0.0 2 H dyz 0.2 0.1 0.0 0.0 0.0 0.0 2 H dxy 0.4 0.3 0.0 0.0 0.0 0.0 3 H dyz 0.1 0.0 0.0 0.0 0.0 0.0 4 H s 1.8 3.1 0.0 0.2 0.0 0.0 4 H pz 0.2 0.1 0.0 3.2 0.0 0.0 4 H px 0.2 0.6 0.0 0.1 1.6 0.1 4 H py 0.3 0.7 0.0 0.1 1.3 0.1 4 H dz2 0.2 0.2 0.0 2.2 0.0 0.0 4 H dxz 0.0 0.1 0.3 0.3 0.1 0.0 4 H dyz 0.0 0.1 0.3 0.3 0.1 0.0 4 H dx2y2 0.0 0.0 0.1 0.0 1.3 0.3 4 H dxy 0.0 0.1 0.0 0.1 0.0 0.0 5 O s 0.0 0.1 0.0 0.3 0.0 0.0 5 O pz 6.3 7.9 0.0 1.2 0.0 0.0 5 O px 1.0 1.8 0.0 0.8 2.1 0.5 5 O py 1.1 2.1 0.0 0.9 1.8 0.4 5 O dz2 1.2 1.7 0.0 0.2 0.0 0.0 5 O dxz 0.2 0.5 0.3 1.3 3.1 24.9 5 O dyz 0.2 0.6 0.2 1.5 2.6 20.8 5 O dx2y2 0.0 0.0 0.5 0.0 8.9 34.6 5 O dxy 0.4 0.3 0.0 1.0 0.1 0.3 5 O f0 6.0 11.7 0.0 0.1 0.0 0.0 5 O f+1 0.1 0.4 1.3 1.8 18.7 7.2 5 O f-1 0.2 0.5 1.2 2.3 16.0 6.2 5 O f+2 0.1 0.1 69.6 0.2 4.0 0.5 5 O f-2 9.3 17.3 0.5 24.9 0.0 0.0 5 O f+3 4.5 5.5 9.2 31.8 12.7 0.2 5 O f-3 2.8 3.4 15.6 19.0 20.8 0.3 6 H s 2.3 2.6 0.0 0.2 0.0 0.0 6 H pz 0.7 0.5 0.0 0.7 0.0 0.0 6 H px 0.0 0.0 0.0 1.0 1.7 1.0 6 H py 0.0 0.0 0.0 1.2 1.4 0.8 6 H dxz 0.1 0.1 0.0 1.1 0.9 1.0 6 H dyz 0.1 0.1 0.0 1.3 0.7 0.8 6 H dx2y2 0.0 0.0 0.4 0.0 0.0 0.1 6 H dxy 0.0 0.1 0.0 0.3 0.0 0.0 204 205 206 207 208 209 7.33281 7.33768 7.39040 7.45501 7.48231 7.48468 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P pz 0.0 0.0 0.0 0.0 4.2 0.0 0 P px 0.0 0.0 0.0 0.7 1.2 3.3 0 P py 0.0 0.0 0.0 0.6 1.6 2.6 0 P dz2 0.0 0.0 0.6 0.0 71.7 0.0 0 P dxz 0.0 0.0 0.0 0.0 0.6 0.0 0 P dyz 0.0 0.0 0.0 0.0 0.7 0.0 0 P dx2y2 0.0 0.2 0.0 16.2 0.0 57.5 0 P dxy 0.0 0.0 0.0 0.1 0.5 0.3 0 P f0 0.0 0.0 0.0 0.0 0.6 0.0 0 P f+1 0.0 0.0 0.0 0.0 0.0 0.1 0 P f-1 0.0 0.0 0.0 0.0 0.0 0.1 0 P f+3 0.0 0.0 0.0 0.0 0.1 0.2 0 P f-3 0.0 0.0 0.0 0.1 0.1 0.3 1 H s 0.0 0.0 0.0 0.7 1.2 3.1 1 H px 0.0 0.0 0.0 0.5 0.8 2.1 1 H dz2 0.0 0.0 0.0 0.1 0.5 0.3 1 H dx2y2 0.0 0.0 0.0 0.4 0.4 1.6 2 H s 0.0 0.0 0.0 0.7 1.4 2.9 2 H py 0.0 0.0 0.0 0.5 1.0 2.0 2 H dz2 0.0 0.0 0.0 0.1 0.5 0.3 2 H dx2y2 0.0 0.0 0.0 0.4 0.4 1.5 3 H s 0.0 0.0 0.0 0.0 4.9 0.0 3 H pz 0.0 0.0 0.0 0.0 3.4 0.0 3 H dz2 0.0 0.0 0.0 0.0 2.9 0.0 4 H s 0.9 0.0 0.8 0.0 0.0 0.0 4 H pz 1.2 0.0 0.6 0.0 0.0 0.0 4 H px 0.7 2.5 0.1 0.6 0.0 0.1 4 H py 0.9 2.1 0.2 0.5 0.0 0.1 4 H dz2 0.4 0.0 0.0 0.0 0.0 0.0 4 H dxz 0.7 0.2 1.0 0.1 0.0 0.0 4 H dyz 0.8 0.2 1.1 0.1 0.0 0.0 4 H dx2y2 0.0 2.6 0.0 0.9 0.0 0.1 4 H dxy 0.1 0.0 0.1 0.0 0.0 0.0 5 O s 0.1 0.0 1.1 0.0 0.0 0.0 5 O pz 6.5 0.0 0.4 0.0 0.0 0.0 5 O px 0.6 0.0 1.1 0.1 0.0 0.0 5 O py 0.7 0.0 1.3 0.1 0.0 0.0 5 O dz2 3.0 0.0 1.0 0.0 0.2 0.0 5 O dxz 3.7 3.7 8.5 17.9 0.0 4.6 5 O dyz 4.4 3.1 10.3 15.4 0.0 4.0 5 O dx2y2 0.0 1.0 0.4 40.6 0.0 12.0 5 O dxy 4.5 0.0 56.8 0.3 0.6 0.1 5 O f0 5.7 0.0 0.3 0.0 0.0 0.0 5 O f+1 21.3 17.9 4.1 0.1 0.0 0.0 5 O f-1 24.7 14.8 4.8 0.1 0.0 0.0 5 O f+2 0.1 19.0 0.0 0.5 0.0 0.0 5 O f-2 12.1 0.1 1.8 0.0 0.0 0.0 5 O f+3 0.1 10.2 0.8 0.4 0.0 0.0 5 O f-3 0.1 16.7 0.5 0.6 0.0 0.0 6 H s 1.3 0.0 0.3 0.0 0.0 0.0 6 H pz 0.2 0.0 0.2 0.0 0.0 0.0 6 H px 1.0 1.8 0.3 0.2 0.0 0.0 6 H py 1.1 1.5 0.3 0.1 0.0 0.0 6 H dz2 1.2 0.0 0.5 0.0 0.0 0.0 6 H dxz 0.6 1.1 0.1 0.1 0.0 0.0 6 H dyz 0.8 1.0 0.1 0.1 0.0 0.0 6 H dxy 0.4 0.0 0.0 0.0 0.0 0.0 210 211 212 213 214 215 7.70716 7.97349 7.97486 8.63038 8.83839 16.32066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 P s 0.3 0.0 0.2 78.6 3.0 0.2 0 P pz 0.1 0.0 0.0 2.2 0.0 0.0 0 P px 0.0 0.0 0.0 1.4 0.0 0.0 0 P py 0.0 0.0 0.0 1.6 0.0 0.0 0 P dxz 0.2 0.0 0.0 0.1 0.0 0.0 0 P dyz 0.2 0.0 0.0 0.1 0.0 0.0 0 P dxy 0.1 0.0 0.1 0.0 0.0 0.0 1 H s 0.0 0.0 0.0 1.7 0.0 0.0 1 H px 0.0 0.0 0.0 1.3 0.0 0.0 1 H dz2 0.0 0.0 0.0 0.1 0.0 0.0 1 H dx2y2 0.0 0.0 0.0 0.4 0.0 0.0 2 H s 0.0 0.0 0.0 1.7 0.0 0.0 2 H py 0.0 0.0 0.0 1.3 0.0 0.0 2 H dz2 0.0 0.0 0.0 0.1 0.0 0.0 2 H dx2y2 0.0 0.0 0.0 0.4 0.0 0.0 3 H s 0.1 0.0 0.0 2.0 0.0 0.0 3 H pz 0.0 0.0 0.0 1.4 0.0 0.0 3 H dz2 0.0 0.0 0.0 0.6 0.0 0.0 4 H s 1.3 7.5 3.0 0.3 2.1 1.4 4 H pz 0.1 2.3 1.4 0.0 0.7 0.4 4 H px 3.3 0.9 0.3 0.2 2.9 1.1 4 H py 3.9 1.1 0.3 0.2 3.4 1.3 4 H dz2 0.5 0.3 0.0 0.0 0.1 0.1 4 H dxz 0.1 0.0 0.4 0.0 0.4 0.2 4 H dyz 0.1 0.0 0.4 0.0 0.5 0.2 4 H dxy 0.8 1.6 0.5 0.1 1.3 0.6 5 O s 3.4 0.1 3.0 0.1 0.0 84.0 5 O pz 1.6 6.4 0.3 0.2 12.2 0.8 5 O px 0.5 1.5 0.1 0.1 2.0 1.6 5 O py 0.6 1.8 0.1 0.1 2.3 1.9 5 O dz2 8.1 19.0 23.9 1.3 29.8 0.3 5 O dxz 5.3 2.1 17.8 0.1 4.7 0.1 5 O dyz 6.1 2.5 20.6 0.2 5.7 0.1 5 O dxy 8.9 5.2 2.7 0.6 9.1 0.6 5 O f0 33.2 0.9 13.0 0.1 1.5 0.9 5 O f+1 0.2 10.1 0.0 0.0 0.8 0.0 5 O f-1 0.2 12.1 0.0 0.0 1.0 0.0 5 O f-2 8.3 4.8 4.0 0.2 1.2 0.1 5 O f+3 1.0 6.1 0.5 0.1 1.1 0.1 5 O f-3 0.6 3.7 0.3 0.1 0.6 0.1 6 H s 3.3 5.4 3.6 0.1 2.6 1.0 6 H pz 6.3 1.1 0.3 0.1 7.6 2.2 6 H px 0.3 0.5 0.7 0.0 0.2 0.0 6 H py 0.4 0.6 0.8 0.0 0.2 0.0 6 H dz2 0.1 0.8 1.3 0.1 2.4 0.5 6 H dxz 0.1 0.6 0.0 0.0 0.0 0.0 6 H dyz 0.1 0.7 0.0 0.0 0.0 0.0 6 H dxy 0.0 0.2 0.0 0.0 0.0 0.0 ***************************** * 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 P 15.1734 15.0000 -0.1734 2.9995 2.9995 -0.0000 1 H 0.9527 1.0000 0.0473 1.0016 1.0016 -0.0000 2 H 0.9527 1.0000 0.0473 1.0016 1.0016 -0.0000 3 H 0.9428 1.0000 0.0572 0.9915 0.9915 0.0000 4 H 0.6998 1.0000 0.3002 0.9339 0.9339 -0.0000 5 O 8.4774 8.0000 -0.4774 1.9002 1.9002 -0.0000 6 H 0.8012 1.0000 0.1988 1.0665 1.0665 -0.0000 Mayer bond orders larger than 0.100000 B( 0-P , 1-H ) : 1.0133 B( 0-P , 2-H ) : 1.0133 B( 0-P , 3-H ) : 1.0021 B( 4-H , 5-O ) : 0.8945 B( 5-O , 6-H ) : 1.0351 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 3 sec Total time .... 3.129 sec Sum of individual times .... 2.940 sec ( 94.0%) Fock matrix formation .... 2.880 sec ( 92.0%) Diagonalization .... 0.008 sec ( 0.2%) Density matrix formation .... 0.001 sec ( 0.0%) Population analysis .... 0.033 sec ( 1.0%) Initial guess .... 0.009 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.006 sec ( 0.2%) DIIS solution .... 0.004 sec ( 0.1%) SOSCF solution .... 0.006 sec ( 0.2%) Maximum memory used throughout the entire SCF-calculation: 231.1 MB ************************************************************ * Program running with 6 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA-MATRIX DRIVEN CI ------------------------------------------------------------------------------- -------------------------------- AUTOMATIC CHOICE OF INCORE LEVEL -------------------------------- Memory available ... 8000.00 MB Memory needed for S+T ... 33.62 MB Memory needed for J+K ... 67.35 MB Memory needed for DIIS ... 470.70 MB Memory needed for 3-ext ... 503.08 MB Memory needed for 4-ext ... 6382.79 MB Memory needed for triples ... 314.42 MB -> Final InCoreLevel ... 5 -> check shows that triples correction can be computed Wavefunction type ----------------- Correlation treatment ... CCSD Single excitations ... ON Orbital optimization ... OFF Calculation of Z vector ... OFF Calculation of Brueckner orbitals ... OFF Perturbative triple excitations ... ON Calculation of F12 correction ... OFF Frozen core treatment ... chemical core (12 el) Reference Wavefunction ... RHF Internal Orbitals: 6 ... 13 ( 8 MO's/ 16 electrons) Virtual Orbitals: 14 ... 215 (202 MO's ) Number of AO's ... 216 Number of electrons ... 28 Number of correlated electrons ... 16 Algorithmic settings -------------------- Integral transformation ... AO direct full transformation K(C) Formation ... FULL-MO TRAFO Maximum number of iterations ... 50 Convergence tolerance (max. residuum) ... 1.000e-06 Level shift for amplitude update ... 2.000e-01 Maximum number of DIIS vectors ... 7 DIIS turned on at iteration ... 0 Damping before turning on DIIS ... 0.500 Damping after turning on DIIS ... 0.000 Pair specific amplitude update ... OFF Natural orbital iterations ... OFF Perturbative natural orbital generation ... OFF Printlevel ... 2 Memory handling: ---------------- Maximum memory for working arrays ... 8000 MB Data storage in matrix containers ... UNCOMPRESSED Data type for integral storage ... DOUBLE In-Core Storage of quantities: Amplitudes+Sigma Vector ... YES J+K operators ... YES DIIS vectors ... YES 3-external integrals ... YES 4-external integrals ... YES Initializing the integral package ... done Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 -------------------------- CLOSED-SHELL FOCK OPERATOR -------------------------- Restoring SHARK [2] ... ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 ok -> L=0 0 1 3: 0.026 sec done= 6894 (= 92.4%) skipped= 566 -> L=0 1 0 3: 0.038 sec done= 13463 (= 93.1%) skipped= 997 -> L=0 1 1 3: 0.034 sec done= 10244 (= 92.2%) skipped= 866 -> L=0 1 2 2: 0.048 sec done= 15915 (= 91.8%) skipped= 1423 -> L=0 1 3 3: 0.007 sec done= 1152 (= 95.3%) skipped= 57 -> L=0 2 0 3: 0.028 sec done= 9306 (= 91.0%) skipped= 917 -> L=0 2 1 3: 0.031 sec done= 7056 (= 89.8%) skipped= 804 -> L=0 2 2 2: 0.047 sec done= 10942 (= 89.2%) skipped= 1318 -> L=0 3 0 3: 0.007 sec done= 1108 (= 87.8%) skipped= 154 -> L=0 3 1 1: 0.027 sec done= 5470 (= 90.9%) skipped= 550 -> L=0 3 1 2: 0.044 sec done= 7176 (= 88.2%) skipped= 958 -> L=0 3 1 3: 0.015 sec done= 1721 (= 89.1%) skipped= 210 -> L=0 3 2 2: 0.021 sec done= 2657 (= 88.3%) skipped= 352 -> L=1 1 1 2: 0.071 sec done= 17067 (= 90.0%) skipped= 1899 -> L=1 1 1 3: 0.024 sec done= 4102 (= 91.2%) skipped= 397 -> L=1 1 2 2: 0.036 sec done= 6376 (= 90.9%) skipped= 636 -> L=1 2 1 2: 0.058 sec done= 11117 (= 87.6%) skipped= 1569 -> L=1 2 1 3: 0.039 sec done= 5330 (= 88.2%) skipped= 716 -> L=1 2 2 2: 0.064 sec done= 8313 (= 88.2%) skipped= 1115 -> L=1 3 1 3: 0.008 sec done= 653 (= 89.6%) skipped= 76 -> L=1 3 2 2: 0.027 sec done= 2049 (= 89.2%) skipped= 248 -> L=2 2 2 2: 0.022 sec done= 1546 (= 86.2%) skipped= 248 ->Total LIBINT loop time = 0.742 sec -> L=0 0 0 0: 0.021 sec done= 18210 (= 94.1%) skipped= 1136 -> L=1 0 0 0: 0.055 sec done= 54139 (= 93.4%) skipped= 3826 -> L=1 0 1 0: 0.049 sec done= 39934 (= 92.8%) skipped= 3088 -> L=1 1 0 0: 0.027 sec done= 21739 (= 92.7%) skipped= 1702 -> L=1 1 1 0: 0.061 sec done= 32144 (= 91.9%) skipped= 2848 -> L=1 1 1 1: 0.018 sec done= 6398 (= 91.4%) skipped= 601 -> L=2 0 0 0: 0.036 sec done= 37726 (= 92.1%) skipped= 3226 -> L=2 0 1 0: 0.075 sec done= 55754 (= 91.3%) skipped= 5308 -> L=2 0 1 1: 0.050 sec done= 22349 (= 91.1%) skipped= 2195 -> L=2 0 2 0: 0.036 sec done= 19228 (= 89.7%) skipped= 2204 -> L=2 1 0 0: 0.030 sec done= 28754 (= 91.2%) skipped= 2778 -> L=2 1 1 0: 0.078 sec done= 42445 (= 90.2%) skipped= 4588 -> L=2 1 2 0: 0.081 sec done= 29413 (= 88.9%) skipped= 3666 -> L=2 2 0 0: 0.016 sec done= 10893 (= 91.2%) skipped= 1057 -> L=3 0 0 0: 0.015 sec done= 9265 (= 92.1%) skipped= 792 -> L=3 2 0 0: 0.016 sec done= 4998 (= 94.4%) skipped= 298 -> L=3 2 1 0: 0.038 sec done= 7402 (= 93.7%) skipped= 497 -> L=3 2 1 1: 0.025 sec done= 2965 (= 93.4%) skipped= 208 -> L=3 2 2 0: 0.040 sec done= 5143 (= 92.4%) skipped= 423 -> L=3 2 2 1: 0.054 sec done= 3897 (= 90.9%) skipped= 392 -> L=3 2 2 2: 0.030 sec done= 1448 (= 91.4%) skipped= 137 -> L=3 2 3 0: 0.016 sec done= 1243 (= 93.7%) skipped= 83 -> L=3 2 3 1: 0.023 sec done= 935 (= 91.9%) skipped= 82 -> L=3 2 3 2: 0.007 sec done= 324 (= 95.0%) skipped= 17 -> L=3 3 0 0: 0.005 sec done= 923 (= 95.2%) skipped= 47 -> L=3 3 1 1: 0.007 sec done= 554 (= 95.2%) skipped= 28 -> L=3 3 2 0: 0.011 sec done= 961 (= 94.2%) skipped= 59 -> L=3 3 2 1: 0.016 sec done= 728 (= 92.4%) skipped= 60 -> L=3 3 2 2: 0.009 sec done= 271 (= 93.4%) skipped= 19 -> L=3 3 3 0: 0.005 sec done= 229 (= 94.6%) skipped= 13 -> L=3 3 3 1: 0.007 sec done= 172 (= 92.5%) skipped= 14 -> L=3 3 3 2: 0.004 sec done= 123 (= 96.1%) skipped= 5 -> L=3 3 3 3: 0.000 sec done= 8 (=100.0%) skipped= 0 ->Total SHARK integral loop time = 0.962 sec Recanonicalizing the internal orbitals Recanonicalizing the virtual orbitals Time needed for Fock operator ... 1.831 sec Reference energy ... -418.552738846 : ------------------------------ PARTIAL COULOMB TRANSFORMATION ------------------------------ Transformation type ... one-operator Dimension of the basis ... 216 Number of internal MOs ... 210 (6-215) Pair cutoff ... 0.000e+00 Eh Number of AO pairs included in the trafo ... 23436 Total Number of distinct AO pairs ... 23436 Memory devoted for trafo ... 8000.0 MB Max. Number of MO pairs treated together ... 44742 Max. Number of MOs treated per batch ... 207 Number Format for Storage ... Double (8 Byte) AO-integral source ... DIRECT Integral package used ... LIBINT Starting integral evaluation: : 1359240 b 0 skpd 0.564 s ( 0.000 ms/b) : 2027580 b 0 skpd 0.950 s ( 0.000 ms/b) 1424100 b 0 skpd 0.825 s ( 0.001 ms/b) : : 341220 b 0 skpd 0.326 s ( 0.001 ms/b) 814980 b 0 skpd 0.703 s ( 0.001 ms/b) : 1105440 b 0 skpd 1.426 s ( 0.001 ms/b) : 262260 b 0 skpd 0.516 s ( 0.002 ms/b) : 408900 b 0 skpd 0.807 s ( 0.002 ms/b) : 180480 b 0 skpd 0.590 s ( 0.003 ms/b) : 28200 b 0 skpd 0.138 s ( 0.005 ms/b) Closing buffer AOJ ( 3.71 GB; CompressionRatio= 1.00) Collecting buffer AOJ ... done with AO integral generation Number of MO pairs included in the trafo ... 22155 ... Now sorting integrals IBATCH = 1 of 1 Closing buffer JAO ( 3.87 GB; CompressionRatio= 1.00) Collecting buffer JAO TOTAL TIME for half transformation ... 13.443 sec AO-integral generation ... 3.726 sec Half transformation ... 3.124 sec J-integral sorting ... 6.275 sec -------------------------- SECOND HALF TRANSFORMATION ------------------------- Formation of (pq|rs) ... ok ( 3.647 sec) Integral sorting ... ok ( 13.518 sec) ------------------ CLOSED SHELL GUESS ------------------ Initial guess performed in 0.029 sec E(0) ... -418.552738846 E(MP2) ... -0.444481305 Initial E(tot) ... -418.997220151 ... 0.137578521 Number of pairs included ... 36 Total number of pairs ... 36 ------------------------------------------------ RHF COUPLED CLUSTER ITERATIONS ------------------------------------------------ Number of amplitudes to be optimized ... 1470560 Iter E(tot) E(Corr) Delta-E Residual Time 0 -418.997220151 -0.444481305 0.000000000 0.017459447 2.15 *** Turning on DIIS *** 1 -419.013880250 -0.461141404 -0.016660098 0.002889462 3.76 2 -419.025655717 -0.472916871 -0.011775468 0.001509823 3.89 3 -419.028658850 -0.475920004 -0.003003133 0.000696971 3.83 4 -419.029233877 -0.476495030 -0.000575027 0.000307848 3.90 5 -419.029325146 -0.476586300 -0.000091270 0.000122758 3.86 6 -419.029352242 -0.476613396 -0.000027096 0.000037194 3.83 7 -419.029355013 -0.476616167 -0.000002771 0.000013052 3.97 8 -419.029355602 -0.476616756 -0.000000589 0.000006550 3.87 9 -419.029355640 -0.476616794 -0.000000038 0.000003305 3.83 10 -419.029355633 -0.476616787 0.000000007 0.000001575 3.96 11 -419.029355628 -0.476616782 0.000000005 0.000000628 3.85 --- The Coupled-Cluster iterations have converged --- ---------------------- COUPLED CLUSTER ENERGY ---------------------- E(0) ... -418.552738846 E(CORR) ... -0.476616782 E(TOT) ... -419.029355628 Singles Norm **1/2 ... 0.047662359 T1 diagnostic ... 0.011915590 ------------------ LARGEST AMPLITUDES ------------------ 13-> 25 13-> 25 0.027784 13-> 24 13-> 24 0.025827 10-> 25 10-> 25 0.023928 11-> 24 11-> 24 0.023161 8-> 48 8-> 48 0.018021 13-> 25 13-> 20 0.017488 13-> 20 13-> 25 0.017488 11-> 52 11-> 52 0.016688 13-> 25 13-> 45 0.016460 13-> 45 13-> 25 0.016460 10-> 51 10-> 51 0.014986 10-> 25 -1-> -1 0.014154 13-> 24 13-> 19 0.014089 13-> 19 13-> 24 0.014089 10-> 25 10-> 45 0.014085 10-> 45 10-> 25 0.014085 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! Warning: Densities are linearized densities ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Trace of internal density part = -0.353029632 Trace of external density part = 0.353029632 ---------------------- RHF TRIPLES CORRECTION (Algorithm 1) ---------------------- Multiplier for the singles contribution ... 1.000000000 10% done 20% done 30% done 40% done 50% done 60% done 70% done 80% done Triples Correction (T) ... -0.016231527 Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 Scaled triples correction (T) ... -0.016231527 Final correlation energy ... -0.492848309 E(CCSD) ... -419.029355628 E(CCSD(T)) ... -419.045587156 NORM = 1.178786517 sqrt= 1.085719354 W(HF) = 0.848330029 ------------------------------------------------------------------------------ ORCA POPULATION ANALYSIS ------------------------------------------------------------------------------ Input electron density ... ph3.h2o-opt-freq-ccsdt-tz3.mdcip BaseName (.gbw .S,...) ... ph3.h2o-opt-freq-ccsdt-tz3 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 P : -0.283333 1 H : 0.083603 2 H : 0.083597 3 H : 0.093013 4 H : 0.281051 5 O : -0.448727 6 H : 0.190796 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 P s : 5.534021 s : 5.534021 pz : 3.178553 p : 9.447405 px : 3.124056 py : 3.144796 dz2 : 0.116456 d : 0.278137 dxz : 0.014336 dyz : 0.014755 dx2y2 : 0.117091 dxy : 0.015498 f0 : 0.005441 f : 0.023770 f+1 : 0.003171 f-1 : 0.003102 f+2 : 0.001935 f-2 : 0.001787 f+3 : 0.004091 f-3 : 0.004245 1 H s : 0.887310 s : 0.887310 pz : 0.004759 p : 0.028028 px : 0.017915 py : 0.005354 dz2 : -0.000139 d : 0.001059 dxz : 0.000301 dyz : 0.000180 dx2y2 : 0.000330 dxy : 0.000387 2 H s : 0.887304 s : 0.887304 pz : 0.004765 p : 0.028039 px : 0.004683 py : 0.018591 dz2 : -0.000138 d : 0.001060 dxz : 0.000164 dyz : 0.000317 dx2y2 : 0.000402 dxy : 0.000316 3 H s : 0.883786 s : 0.883786 pz : 0.017115 p : 0.022410 px : 0.002341 py : 0.002954 dz2 : 0.000726 d : 0.000792 dxz : 0.000245 dyz : 0.000197 dx2y2 : -0.000525 dxy : 0.000149 4 H s : 0.630255 s : 0.630255 pz : 0.016961 p : 0.059025 px : 0.024394 py : 0.017669 dz2 : 0.005294 d : 0.029669 dxz : 0.004495 dyz : 0.004852 dx2y2 : 0.011193 dxy : 0.003836 5 O s : 3.886433 s : 3.886433 pz : 1.270743 p : 4.506708 px : 1.635912 py : 1.600053 dz2 : 0.012512 d : 0.049980 dxz : 0.008727 dyz : 0.008971 dx2y2 : 0.008477 dxy : 0.011294 f0 : 0.001037 f : 0.005605 f+1 : 0.000692 f-1 : 0.000694 f+2 : 0.000625 f-2 : 0.000826 f+3 : 0.000903 f-3 : 0.000829 6 H s : 0.681032 s : 0.681032 pz : 0.017171 p : 0.112890 px : 0.048882 py : 0.046837 dz2 : -0.000081 d : 0.015281 dxz : 0.007630 dyz : 0.007389 dx2y2 : 0.000166 dxy : 0.000176 ------------------------ MULLIKEN OVERLAP CHARGES ------------------------ B( 0-P , 1-H ) : 0.4347 B( 0-P , 2-H ) : 0.4346 B( 0-P , 3-H ) : 0.4362 B( 0-P , 5-O ) : -0.0553 B( 4-H , 5-O ) : 0.2081 B( 5-O , 6-H ) : 0.4409 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 P : 1.404030 1 H : -0.414519 2 H : -0.414553 3 H : -0.407960 4 H : -0.668812 5 O : 1.019369 6 H : -0.517555 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 P s : 4.714080 s : 4.714080 pz : 2.817424 p : 8.389175 px : 2.779835 py : 2.791916 dz2 : 0.157543 d : 0.389583 dxz : 0.021752 dyz : 0.023278 dx2y2 : 0.163509 dxy : 0.023502 f0 : 0.028558 f : 0.103131 f+1 : 0.013021 f-1 : 0.012926 f+2 : 0.002788 f-2 : 0.005442 f+3 : 0.021013 f-3 : 0.019384 1 H s : 0.807135 s : 0.807135 pz : 0.104053 p : 0.394535 px : 0.190276 py : 0.100206 dz2 : 0.018825 d : 0.212849 dxz : 0.072916 dyz : 0.000752 dx2y2 : 0.049162 dxy : 0.071194 2 H s : 0.807140 s : 0.807140 pz : 0.104061 p : 0.394559 px : 0.098633 py : 0.191865 dz2 : 0.018826 d : 0.212854 dxz : 0.000633 dyz : 0.073036 dx2y2 : 0.053067 dxy : 0.067292 3 H s : 0.805549 s : 0.805549 pz : 0.193576 p : 0.390235 px : 0.097374 py : 0.099285 dz2 : 0.069105 d : 0.212177 dxz : 0.066828 dyz : 0.067758 dx2y2 : 0.007555 dxy : 0.000931 4 H s : 0.599721 s : 0.599721 pz : 0.161484 p : 0.651365 px : 0.239152 py : 0.250729 dz2 : 0.069610 d : 0.417726 dxz : 0.063546 dyz : 0.071665 dx2y2 : 0.106754 dxy : 0.106150 5 O s : 3.008035 s : 3.008035 pz : 1.179718 p : 3.851669 px : 1.340943 py : 1.331009 dz2 : 0.044451 d : 0.100989 dxz : 0.012918 dyz : 0.014187 dx2y2 : 0.006586 dxy : 0.022848 f0 : 0.008139 f : 0.019937 f+1 : 0.001626 f-1 : 0.001841 f+2 : 0.000648 f-2 : 0.003226 f+3 : 0.002597 f-3 : 0.001862 6 H s : 0.590369 s : 0.590369 pz : 0.245268 p : 0.570815 px : 0.163811 py : 0.161736 dz2 : 0.114286 d : 0.356371 dxz : 0.119053 dyz : 0.120074 dx2y2 : 0.001922 dxy : 0.001036 --------------------------------- LOEWDIN BOND ORDERS (THRESH 0.050000) --------------------------------- B( 0-P , 1-H ) : 1.2239 B( 0-P , 2-H ) : 1.2239 B( 0-P , 3-H ) : 1.2170 B( 0-P , 4-H ) : 0.2112 B( 0-P , 5-O ) : 0.0784 B( 1-H , 2-H ) : 0.3331 B( 1-H , 3-H ) : 0.3315 B( 2-H , 3-H ) : 0.3315 B( 4-H , 5-O ) : 1.7222 B( 4-H , 6-H ) : 0.5064 B( 5-O , 6-H ) : 1.7337 ***************************** * 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 P 15.2833 15.0000 -0.2833 3.3458 2.7743 0.5715 1 H 0.9164 1.0000 0.0836 1.0240 0.9346 0.0894 2 H 0.9164 1.0000 0.0836 1.0240 0.9346 0.0894 3 H 0.9070 1.0000 0.0930 1.0121 0.9233 0.0887 4 H 0.7189 1.0000 0.2811 0.9651 0.8919 0.0732 5 O 8.4487 8.0000 -0.4487 2.1904 1.8061 0.3843 6 H 0.8092 1.0000 0.1908 1.0826 1.0089 0.0737 Mayer bond orders larger than 0.100000 B( 0-P , 1-H ) : 0.9371 B( 0-P , 2-H ) : 0.9370 B( 0-P , 3-H ) : 0.9250 B( 4-H , 5-O ) : 0.8522 B( 5-O , 6-H ) : 0.9790 ------------------------------------------------------------------------------- TIMINGS ------------------------------------------------------------------------------- Total execution time ... 96.092 sec Fock Matrix Formation ... 1.831 sec ( 1.9%) Initial Guess ... 0.029 sec ( 0.0%) DIIS Solver ... 0.902 sec ( 0.9%) State Vector Update ... 0.049 sec ( 0.1%) Sigma-vector construction ... 43.752 sec ( 45.5%) <0|H|D> ... 0.008 sec ( 0.0% of sigma) (0-ext) ... 0.228 sec ( 0.5% of sigma) (2-ext Fock) ... 0.044 sec ( 0.1% of sigma) (2-ext) ... 1.251 sec ( 2.9% of sigma) (4-ext) ... 9.173 sec ( 21.0% of sigma) (4-ext-corr) ... 7.291 sec ( 16.7% of sigma) ... 0.021 sec ( 0.0% of sigma) ... 0.027 sec ( 0.1% of sigma) (1-ext) ... 0.088 sec ( 0.2% of sigma) (1-ext) ... 0.151 sec ( 0.3% of sigma) (3-ext) ... 2.044 sec ( 4.7% of sigma) Fock-dressing ... 18.261 sec ( 41.7% of sigma) (ik|jl)-dressing ... 0.173 sec ( 0.4% of sigma) (ij|ab),(ia|jb)-dressing ... 4.655 sec ( 10.6% of sigma) Pair energies ... 0.018 sec ( 0.0% of sigma) Total Time for computing (T) ... 13.806 sec ( 14.4% of ALL) I/O of integral and amplitudes ... 0.958 sec ( 6.9% of (T)) N**6 sorting step ... 3.366 sec ( 24.4% of (T)) External N**7 contributions ... 6.446 sec ( 46.7% of (T)) Internal N**7 contributions ... 1.089 sec ( 7.9% of (T)) N**6 triples energy contributions ... 1.946 sec ( 14.1% of (T)) One-particle density matrix ... 0.013 sec ( 0.0%) Maximum memory used throughout the entire MDCI-calculation: 13601.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -419.045587155607 ------------------------- -------------------- *** 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 ... ph3.h2o-opt-freq-ccsdt-tz3.gbw Electron density ... ph3.h2o-opt-freq-ccsdt-tz3.scfp ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 The origin for moment calculation is the CENTER OF MASS = (-1.344274, -1.455261 -1.071812) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.32134 0.34844 0.17417 Nuclear contribution : 0.38559 0.42003 -0.27929 ----------------------------------------- Total Dipole Moment : 0.70693 0.76847 -0.10512 ----------------------------------------- Magnitude (a.u.) : 1.04945 Magnitude (Debye) : 2.66749 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 3.316711 0.105320 0.104836 Rotational constants in MHz : 99432.505845 3157.409741 3142.898963 Dipole components along the rotational axes: x,y,z [a.u.] : 0.862302 -0.598151 0.000015 x,y,z [Debye]: 2.191798 -1.520379 0.000038 *** MDCI DENSITY *** ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... ph3.h2o-opt-freq-ccsdt-tz3.gbw Electron density ... ph3.h2o-opt-freq-ccsdt-tz3.mdcip ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 The origin for moment calculation is the CENTER OF MASS = (-1.344274, -1.455261 -1.071812) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.28263 0.30628 0.19700 Nuclear contribution : 0.38559 0.42003 -0.27929 ----------------------------------------- Total Dipole Moment : 0.66823 0.72631 -0.08229 ----------------------------------------- Magnitude (a.u.) : 0.99037 Magnitude (Debye) : 2.51731 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 3.316711 0.105320 0.104836 Rotational constants in MHz : 99432.505845 3157.409741 3142.898963 Dipole components along the rotational axes: x,y,z [a.u.] : 0.823311 -0.550442 0.000013 x,y,z [Debye]: 2.092691 -1.399112 0.000033 DisplAtoms 0 0 1 1 2 2 3 3 4 4 5 5 6 6 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (6-process run) ---------------------------------------------------------------------------- Number of atoms ... 7 Central differences ... used Number of displacements ... 42 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >ph3.h2o-opt-freq-ccsdt-tz3.lastscf Integral program output ... >ph3.h2o-opt-freq-ccsdt-tz3.lastint Gradient program output ... >ph3.h2o-opt-freq-ccsdt-tz3.lastgrad Dipole moment program output ... >ph3.h2o-opt-freq-ccsdt-tz3.lastmom AutoCI program output ... >ph3.h2o-opt-freq-ccsdt-tz3.lastautoci << Calculating on displaced geometry 3 (of 36) >> << Calculating on displaced geometry 1 (of 36) >> << Calculating on displaced geometry 2 (of 36) >> << Calculating on displaced geometry 4 (of 36) >> << Calculating on displaced geometry 5 (of 36) >> << Calculating on displaced geometry 6 (of 36) >> << Calculating on displaced geometry 7 (of 36) >> << Calculating on displaced geometry 8 (of 36) >> << Calculating on displaced geometry 9 (of 36) >> << Calculating on displaced geometry 10 (of 36) >> << Calculating on displaced geometry 11 (of 36) >> << Calculating on displaced geometry 12 (of 36) >> << Calculating on displaced geometry 13 (of 36) >> << Calculating on displaced geometry 14 (of 36) >> << Calculating on displaced geometry 15 (of 36) >> << Calculating on displaced geometry 16 (of 36) >> << Calculating on displaced geometry 17 (of 36) >> << Calculating on displaced geometry 18 (of 36) >> << Calculating on displaced geometry 19 (of 36) >> << Calculating on displaced geometry 20 (of 36) >> << Calculating on displaced geometry 21 (of 36) >> << Calculating on displaced geometry 22 (of 36) >> << Calculating on displaced geometry 23 (of 36) >> << Calculating on displaced geometry 24 (of 36) >> << Calculating on displaced geometry 25 (of 36) >> << Calculating on displaced geometry 26 (of 36) >> << Calculating on displaced geometry 27 (of 36) >> << Calculating on displaced geometry 28 (of 36) >> << Calculating on displaced geometry 29 (of 36) >> << Calculating on displaced geometry 30 (of 36) >> << Calculating on displaced geometry 31 (of 36) >> << Calculating on displaced geometry 32 (of 36) >> << Calculating on displaced geometry 33 (of 36) >> << Calculating on displaced geometry 34 (of 36) >> << Calculating on displaced geometry 35 (of 36) >> << Calculating on displaced geometry 36 (of 36) >> << Calculating on displaced geometry 4 (of 42) >> << Calculating on displaced geometry 2 (of 42) >> << Calculating on displaced geometry 1 (of 42) >> << Calculating on displaced geometry 5 (of 42) >> << Calculating on displaced geometry 3 (of 42) >> << Calculating on displaced geometry 6 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 7 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 8 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 9 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 10 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 11 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 12 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 13 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 14 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 15 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 16 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 17 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 18 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 19 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 20 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 21 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 22 (of 42) >> << Calculating on displaced geometry 23 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 24 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 25 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 26 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 27 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 28 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 29 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 30 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 31 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 32 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 33 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 34 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 35 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 36 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 37 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 38 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 39 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 40 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 41 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 << Calculating on displaced geometry 42 (of 42) >> ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 216 Number of shells ... 76 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-12 Primitive cut-off ... 1.000000e-14 Primitive pair pre-selection threshold ... 1.000000e-14 ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 26.09 cm**-1 7: 81.72 cm**-1 8: 81.84 cm**-1 9: 103.88 cm**-1 10: 238.20 cm**-1 11: 376.98 cm**-1 12: 1008.18 cm**-1 13: 1141.24 cm**-1 14: 1141.48 cm**-1 15: 1653.10 cm**-1 16: 2423.79 cm**-1 17: 2431.96 cm**-1 18: 2433.97 cm**-1 19: 3768.06 cm**-1 20: 3893.81 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.013845 0.029795 0.021808 0.105059 0.007604 0.016124 1 -0.012767 -0.000483 -0.033553 0.113776 0.008398 -0.014845 2 -0.000091 0.051813 -0.025765 0.044708 -0.027528 -0.000067 3 0.014213 0.029948 0.021291 0.105713 0.006266 0.013759 4 0.350471 0.275454 0.442580 0.116804 -0.002000 0.145828 5 -0.059954 -0.186732 0.448566 0.433704 0.164940 0.084418 6 -0.348314 -0.241005 -0.455129 0.109267 -0.000684 -0.144378 7 -0.041256 -0.020965 -0.070416 0.114769 0.006404 -0.024946 8 0.061432 -0.503809 -0.104544 0.434583 0.166042 -0.083439 9 0.105631 0.289288 -0.413662 -0.268577 -0.181445 -0.072691 10 -0.099376 0.553803 -0.026257 -0.290742 -0.196881 0.066343 11 -0.000230 0.119146 -0.059302 -0.017577 -0.058407 -0.000138 12 0.054813 -0.024058 0.224149 -0.132500 -0.174988 -0.709922 13 -0.050347 -0.216105 -0.088594 -0.143356 -0.192835 0.653458 14 -0.000267 0.176966 -0.087901 -0.275179 0.598557 0.003090 15 -0.055042 -0.059946 0.017331 -0.173568 -0.020833 0.025136 16 0.050733 -0.053684 0.038059 -0.187952 -0.022615 -0.023136 17 0.000282 -0.072886 0.036112 -0.114406 -0.006153 -0.000113 18 0.621707 -0.018491 -0.321930 -0.288068 0.447778 0.018760 19 -0.572292 0.274655 0.169856 -0.311255 0.486139 -0.017276 20 -0.002680 -0.041201 0.021900 -0.133863 0.072540 -0.000086 12 13 14 15 16 17 0 0.025912 0.008586 -0.018830 -0.000233 -0.016067 0.023854 1 0.028011 0.012868 0.015331 -0.000257 -0.017683 -0.023226 2 0.030487 -0.018887 0.001891 0.000677 -0.014195 0.001635 3 -0.002775 0.004127 -0.008763 0.002148 0.614782 -0.690953 4 -0.388512 -0.590883 0.021831 -0.009351 -0.018852 -0.001256 5 -0.425659 0.325122 0.460360 -0.001724 -0.018932 0.006613 6 -0.387079 -0.582053 0.095449 -0.009540 -0.067065 -0.054873 7 -0.032839 -0.039420 0.014986 0.001432 0.620753 0.718056 8 -0.425851 0.227053 -0.515666 -0.001801 -0.019162 -0.005662 9 -0.389139 0.312248 0.498092 0.008354 -0.054973 0.011872 10 -0.420710 0.231737 -0.513130 0.009003 -0.059626 -0.002136 11 -0.068809 0.034306 -0.003429 -0.001333 0.473043 -0.051246 12 0.002837 -0.001238 -0.011797 0.176995 -0.002255 0.002019 13 0.003093 0.000889 0.010880 0.195501 -0.002474 -0.001951 14 -0.000544 0.002536 -0.000191 -0.677846 0.000156 0.000232 15 -0.001004 0.000886 0.000402 -0.039739 0.000219 -0.000091 16 -0.001088 0.000869 -0.000534 -0.043349 0.000241 0.000095 17 -0.000945 -0.000422 0.000039 0.037257 0.000086 -0.000011 18 -0.004269 -0.011011 -0.000667 0.459893 -0.000164 0.000284 19 -0.004627 -0.011595 0.002737 0.499298 -0.000188 -0.000415 20 -0.001106 -0.001853 0.000189 0.070611 -0.000206 -0.000006 18 19 20 0 0.013685 -0.000132 -0.000088 1 0.012075 -0.000142 -0.000095 2 -0.027835 -0.000188 -0.000107 3 -0.377293 0.001698 0.001061 4 0.005487 0.001906 0.001029 5 -0.006021 0.001959 0.001137 6 0.028740 0.001771 0.000945 7 -0.297873 0.001843 0.001138 8 -0.006614 0.001961 0.001137 9 -0.072679 0.001243 0.000870 10 -0.079285 0.001343 0.000940 11 0.869072 0.001609 0.001159 12 0.001144 0.545109 0.299481 13 0.001012 0.590541 0.324641 14 -0.004123 0.352886 0.151631 15 -0.000116 -0.034838 -0.015350 16 -0.000117 -0.037885 -0.016369 17 0.000192 0.007782 -0.064848 18 0.001337 0.007125 -0.056030 19 0.001416 0.009998 -0.065032 20 0.000105 -0.476132 0.877405 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 26.09 0.016353 82.64 0.195636 ( 0.325414 -0.299567 -0.001421) 7: 81.72 0.002132 10.78 0.008143 ( 0.019943 0.081899 0.032217) 8: 81.84 0.002047 10.34 0.007805 (-0.083404 0.023893 -0.016658) 9: 103.88 0.000942 4.76 0.002830 (-0.033566 -0.036240 -0.019751) 10: 238.20 0.014826 74.92 0.019423 ( 0.060158 0.064862 0.107690) 11: 376.98 0.011036 55.77 0.009136 (-0.070327 0.064730 0.000304) 12: 1008.18 0.005581 28.20 0.001727 ( 0.022600 0.024440 0.024886) 13: 1141.24 0.001772 8.96 0.000485 ( 0.007633 0.011688 -0.017022) 14: 1141.48 0.002000 10.11 0.000547 (-0.018028 0.014797 0.001710) 15: 1653.10 0.006652 33.62 0.001256 ( 0.021215 0.023125 -0.016458) 16: 2423.79 0.004868 24.60 0.000627 (-0.014873 -0.016365 -0.011735) 17: 2431.96 0.006799 34.36 0.000872 ( 0.021139 -0.020583 0.001369) 18: 2433.97 0.006302 31.85 0.000808 ( 0.012168 0.010747 -0.023332) 19: 3768.06 0.026394 133.38 0.002186 ( 0.028137 0.030464 0.021590) 20: 3893.81 0.025607 129.41 0.002052 ( 0.020642 0.022266 0.033620) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 15 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 52.01 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 26.09 E(vib) ... 0.56 freq. 81.72 E(vib) ... 0.48 freq. 81.84 E(vib) ... 0.48 freq. 103.88 E(vib) ... 0.46 freq. 238.20 E(vib) ... 0.32 freq. 376.98 E(vib) ... 0.21 freq. 1008.18 E(vib) ... 0.02 freq. 1141.24 E(vib) ... 0.01 freq. 1141.48 E(vib) ... 0.01 freq. 1653.10 E(vib) ... 0.00 freq. 2423.79 E(vib) ... 0.00 freq. 2431.96 E(vib) ... 0.00 freq. 2433.97 E(vib) ... 0.00 freq. 3768.06 E(vib) ... 0.00 freq. 3893.81 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -419.04558716 Eh Zero point energy ... 0.04739567 Eh 29.74 kcal/mol Thermal vibrational correction ... 0.00407017 Eh 2.55 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -418.99128877 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00690271 Eh 4.33 kcal/mol Non-thermal (ZPE) correction 0.04739567 Eh 29.74 kcal/mol ----------------------------------------------------------------------- Total correction 0.05429839 Eh 34.07 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -418.99128877 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -418.99034456 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 3.316711 0.105320 0.104836 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00807602 Eh 5.07 kcal/mol Rotational entropy ... 0.01107208 Eh 6.95 kcal/mol Translational entropy ... 0.01794532 Eh 11.26 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03709342 Eh 23.28 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12 : -------------------------------------------------------- | sn= 1 | S(rot)= 0.01107208 Eh 6.95 kcal/mol| | sn= 2 | S(rot)= 0.01041762 Eh 6.54 kcal/mol| | sn= 3 | S(rot)= 0.01003479 Eh 6.30 kcal/mol| | sn= 4 | S(rot)= 0.00976317 Eh 6.13 kcal/mol| | sn= 5 | S(rot)= 0.00955248 Eh 5.99 kcal/mol| | sn= 6 | S(rot)= 0.00938033 Eh 5.89 kcal/mol| | sn= 7 | S(rot)= 0.00923479 Eh 5.79 kcal/mol| | sn= 8 | S(rot)= 0.00910871 Eh 5.72 kcal/mol| | sn= 9 | S(rot)= 0.00899750 Eh 5.65 kcal/mol| | sn=10 | S(rot)= 0.00889802 Eh 5.58 kcal/mol| | sn=11 | S(rot)= 0.00880803 Eh 5.53 kcal/mol| | sn=12 | S(rot)= 0.00872588 Eh 5.48 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -418.99034456 Eh Total entropy correction ... -0.03709342 Eh -23.28 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -419.02743798 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.01814918 Eh 11.39 kcal/mol Timings for individual modules: Sum of individual times ... 167779.823 sec (=2796.330 min) GTO integral calculation ... 1.100 sec (= 0.018 min) 0.0 % SCF iterations ... 25.121 sec (= 0.419 min) 0.0 % MDCI module ... 291.098 sec (= 4.852 min) 0.2 % SCF Gradient evaluation ... 5967.691 sec (= 99.462 min) 3.6 % Geometry relaxation ... 0.031 sec (= 0.001 min) 0.0 % Numerical frequency calculation ... 161494.782 sec (=2691.580 min) 96.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 1 days 21 hours 44 minutes 58 seconds 326 msec