DIRAC pam run in /home/milias/work/qch/dirac_git/trunk_checks/test/tutorial_MnO6 DIRAC serial starts by allocating 64000000 words (488 MB) of memory DIRAC serial has no limitations in place for the amount of dynamically allocated memory Note: maximum allocatable memory for serial run can be set by pam --aw ******************************************************************************* * * * O U T P U T * * from * * * * @@@@@ @@ @@@@@ @@@@ @@@@@ * * @@ @@ @@ @@ @@ @@ @@ * * @@ @@ @@ @@@@@ @@@@@@ @@ * * @@ @@ @@ @@ @@ @@ @@ @@ * * @@@@@ @@ @@ @@ @@ @@ @@@@@ * * * * * %}ZS)S?$=$)]S?$%%>SS$%S$ZZ6cHHMHHHHHHHHMHHM&MHbHH6$L/:$)S6HMMMMMMMMMMMMMMMMMMMMMMR6M]&&$6HR$&6(i::::::|i|:::::::-:-::( $S?$$)$?$%?))?S/]#MMMMMMMMMMMMMMMMMMMMMMMMMMHM1HRH9R&$$$|):?:/://|:/::/:/.::.:$ SS$%%?$%((S)?Z[6MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM&HF$$&/)S?<~::!!:::::::/:-:|.S SS%%%%S$%%%$$MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHHHHHM>?/S/:/:::`:/://:/::-::S ?$SSSS?%SS$)MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM/4?:S:/:::/:::/:/:::.::? S$(S?S$%(?$HMMMMMMMMMMMMMMMMM#&7RH99MMMMMMMMMMMMMMMMMMHHHd$/:::::/::::::-//.:.S (?SS(%)S&HMMMMMMMMMMMMMMMMM#S|///???$9HHMMMMMMMMMDSZ&1S/??~:///::|/!:/-:-:.( $S?%?:``?/*?##*)$:/> `((%://::/:::::/::/$ S$($$)HdMMMMMMMMMMMMMMMP: . ` ` ` ` `- `Z<:>?::/:::::|:iS c%%%&HMMMMMMMMMMMMMMMM6: `$%)>%%!:::::c S?%/MMMMMMMMMMMMMMMMMMH- /ZSS>?:?~:;/::S $SZ?MMMMMMMMMMMMMMMMMH?. \"&((/?//?|:::$ $%$%&MMMMMMMMMMMMMMMMM:. ?%/S:: $%%< ,HMMMMMMMF :::?:///:|:::$ )[$S$S($|_i:#>::*H&?/::.::/:\"://:?>>`:&HMHSMMMM$:`- MMHMMMMHHT .)i/?////::/) $$[$$>$}:dHH&$$--?S::-:.:::--/-:``./::>%Zi?)&/?`:.` `H?$T*\" ` /%?>%:)://ii$ $&=&/ZS}$RF<:?/-.|%r/:::/:/:`.-.-..|::S//!`\"`` >??: `SSb[Z(Z?&%:::../S$$:>:::i`.`. `-.` ` ,>%%%:>/>/!|:/Z $$&/F&1$c$?>:>?/,>?$$ZS/::/:-: ... |S?S)S?<~:::::$ &$&$&$k&>>|?<:?Z&S$$$/$S///||..- -.- /((S$:%<:///:/= $&>1MHHMMMM6M9MMMM$Z$}$S%/:::.`. .:/,,,dcb>/:. ((SSSS%:)!//i|$ MMMMMMMMMMMR&&RRRHR&&($(?:|i::- .:%&S&$[&H&`` ../>%;/?>??:<::>M MMMMMMMMMMMMS/}S$&&H&[$SS//:::.:. . . .v?://:M MMMMMMMMMMMM?}$/$$kMM&&$(%/?//:..`. .|//1d/`://?*/*/\"` ` .:/(SS$%(S%)):%M MMMMMMMMMMMM(}$$>&&MMHR#$S%%:?::.:|-.`:;&&b/D/$p=qpv//b/~` :/~~%%??$=$)Z$S+;M MMMMMMMMMMMM[|S$$Z1]MMMMD[$?$:>)/::: :/?:``???bD&{b<<-` .,:/)|SS(}Z/$$?/[&]HMMMMMMMH1[/7SS(?:/..-` ::/Sc,/_, _<$?SS%$S/&c&&$&>//$&Z$/?_.bHMMMMMMMMMMM&6HRM9H6]ZkM MMMMMMMMMMMMMMM/ `TMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHMH6RH&R6&M MMMMMMMMMMMMMMMM -|?HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMFHH6HMD&&M MMMMMMMMMMMMMMMMk ..:~?9MMMMMMMMMMMMM#`:MMMMMMMMMMMMMMMMMMMMMMMMMMMMM9MHkR6&FM MMMMMMMMMMMMMMMMM/ .-!:%$ZHMMMMMMMMMR` dMMMMMMMMMMMMMMMMMMMMMMMMMMMMM9MRMHH9&M MMMMMMMMMMMMMMMMMML,:.-|::/?&&MMMMMM` .MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHRMH&&6M MMMMMMMMMMMMMMMMMMMc%>/:::i<:SMMMMMMHdMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHM&969kM MMMMMMMMMMMMMMMMMMMMSS/$$/(|HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHH&HH&M MMMMMMMMMMMMMMMMMMMM6S/?/MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMR96H1DR1M MMMMMMMMMMMMMMMMMMMMM&$MHMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHMH691&&M MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&R&9ZM MMMMMMMMMMMMMMMMMMMMMMMMMRHMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&96][6M MMMMMMMMMMMMMMMMMMMMMMMMp?:MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM96HH1][FM MMMMMMMMMMMMMMMMMMMMMMMM> -HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&1k&$&M ******************************************************************************* * * * ========================================================= * * Program for Atomic and Molecular * * Direct Iterative Relativistic All-electron Calculations * * ========================================================= * * * * * * Written by: * * * * Hans Joergen Aa. Jensen University of Southern Denmark Denmark * * Radovan Bast KTH/PDC Stockholm Sweden * * Trond Saue Universite P. Sabatier, Toulouse France * * Lucas Visscher VU University Amsterdam Netherlands * * * * with contributions from: * * * * Vebjoern Bakken University of Oslo Norway * * Kenneth G. Dyall Schrodinger, Inc., Portland USA * * Sebastien Dubillard University of Strasbourg France * * Ulf Ekstroem University of Oslo Norway * * Ephraim Eliav University of Tel Aviv Israel * * Thomas Enevoldsen University of Southern Denmark Denmark * * Elke Fasshauer University of Heidelberg Germany * * Timo Fleig Universite P. Sabatier, Toulouse France * * Olav Fossgaard University of Tromsoe Norway * * Andre S. P. Gomes CNRS/Universite Lille 1 France * * Trygve Helgaker University of Oslo Norway * * Jon K. Laerdahl University of Oslo Norway * * Johan Henriksson Linkoeping University Sweden * * Miroslav Ilias Matej Bel University Slovakia * * Christoph R. Jacob Karlsruhe Institute of Technology Germany * * Stefan Knecht ETH Zuerich Switzerland * * Stanislav Komorovsky University of Tromsoe Norway * * Ossama Kullie University of Kassel Germany * * Christoffer V. Larsen University of Southern Denmark Denmark * * Yoon Sup Lee KAIST, Daejeon South Korea * * Huliyar S. Nataraj BME/Budapest Univ. Tech. & Econ. Hungary * * Patrick Norman Linkoeping University Sweden * * Malgorzata Olejniczak University of Warsaw Poland * * Jeppe Olsen Aarhus University Denmark * * Young Choon Park KAIST, Daejeon South Korea * * Jesper K. Pedersen University of Southern Denmark Denmark * * Markus Pernpointner University of Heidelberg Germany * * Kenneth Ruud University of Tromsoe Norway * * Pawel Salek Stockholm Inst. of Technology Sweden * * Bernd Schimmelpfennig Forschungszentrum Karlsruhe Germany * * Jetze Sikkema VU University Amsterdam Netherlands * * Andreas J. Thorvaldsen University of Tromsoe Norway * * Joern Thyssen University of Southern Denmark Denmark * * Joost van Stralen VU University Amsterdam Netherlands * * Sebastien Villaume Linkoeping University Sweden * * Olivier Visser University of Groningen Netherlands * * Toke Winther University of Southern Denmark Denmark * * Shigeyoshi Yamamoto Chukyo University Japan * * * * For the complete list of contributors to the DIRAC code see our * * website http://www.diracprogram.org * * * * This is an experimental code. The authors accept no responsibility * * for the performance of the code or for the correctness of the results. * * * * The code (in whole or part) is not to be reproduced for further * * distribution without the written permission of the authors or * * their representatives. * * * * If results obtained with this code are published, an * * appropriate citation would be: * * * * DIRAC, a relativistic ab initio electronic structure program, * * Release DIRAC13 (2013), * * written by L. Visscher, H. J. Aa. Jensen, R. Bast, and T. Saue, * * with contributions from V. Bakken, K. G. Dyall, S. Dubillard, * * U. Ekstroem, E. Eliav, T. Enevoldsen, E. Fasshauer, T. Fleig, * * O. Fossgaard, A. S. P. Gomes, T. Helgaker, J. K. Laerdahl, Y. S. Lee, * * J. Henriksson, M. Ilias, Ch. R. Jacob, S. Knecht, S. Komorovsky, * * O. Kullie, C. V. Larsen, H. S. Nataraj, P. Norman, G. Olejniczak, * * J. Olsen, Y. C. Park, J. K. Pedersen, M. Pernpointner, K. Ruud, * * P. Salek, B. Schimmelpfennig, J. Sikkema, A. J. Thorvaldsen, J. Thyssen, * * J. van Stralen, S. Villaume, O. Visser, T. Winther, and S. Yamamoto * * (see http://www.diracprogram.org). * * * ******************************************************************************* Binary information ------------------ Who compiled | milias Host | grafix System | Linux-3.2.0-56-generic CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /opt/intel/composer_xe_2011_sp1.9.293/bin/intel64/ | ifort Fortran compiler version | ifort (IFORT) 12.1.3 20120212 C compiler | /opt/intel/composer_xe_2011_sp1.9.293/bin/intel64/ | icc C compiler version | icc (ICC) 12.1.3 20120212 C++ compiler | /opt/intel/composer_xe_2011_sp1.9.293/bin/intel64/ | icpc C++ compiler version | icpc (ICC) 12.1.3 20120212 BLAS | -Wl,--start-group;/opt/intel/composer_xe_2011_sp1. | 9.293/mkl/lib/intel64/libmkl_intel_ilp64.so;/opt/i | ntel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/li | bmkl_intel_thread.so;/opt/intel/composer_xe_2011_s | p1.9.293/mkl/lib/intel64/libmkl_core.so;/usr/lib/x | 86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linu | x-gnu/libm.so;-openmp;-Wl,--end-group LAPACK | -Wl,--start-group;/opt/intel/composer_xe_2011_sp1. | 9.293/mkl/lib/intel64/libmkl_lapack95_ilp64.a;/opt | /intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/ | libmkl_intel_ilp64.so;-openmp;-Wl,--end-group Static linking | OFF Last Git revision | fceb85a2a3138214bff5a425d5e483e01aef83e2 Configuration time | 2014-08-24 10:20:22.301538 Execution time and host ----------------------- Date and time (Linux) : Sun Aug 24 10:37:40 2014 Host name : not found Contents of the input file -------------------------- ! ! Average DF for the 3d(5) configuration of MnO6 cluster + COSCI ! **DIRAC .TITLE MnO6 Cluster with old UW PCs Bare Start .ANALYZE .WAVE F **GENERAL **INTEGRALS *TWOINT .SOFOCK .SCREEN 1.0D-14 **HAMILTONIAN .X2C **WAVE FUNCTIONS .SCF .RESOLVE *SCF .CLOSED SHELL 36 42 .OPEN SHELL 1 5/10, 0 ! appply shift to get SCF convergence .OLEVEL +0.2 .OPENFAC ! stress keeping the default active-active open-shell contribution 1.00 !.BNC_FORCE .INTFLG 1 1 0 .MAXITR 10 .EVCCNV 5.0E-9 1.0e-7 .ITRINT 0 0 !.CNVINT !0.001 0.000001 *RESOLVE .SCHEME 4 .INTFLG 1 1 0 .SCREEN -1.0d-14 .PRINT 1 *END OF &GOSCIP IPRNT=5 &end &POPAN SELPOP=0.000 &end Contents of the molecule file ----------------------------- INTGRL MnO6 Cluster Uncontracted Based on Wachters w/o diffuse s & w Bert con s C 7 3 X Y Z 25. 1 Mn .0000000000 0.0000000000 0.0000000000 LARGE 3 2 1 3 H 9 0 3 374606.6000000 113305.4000000 35995.0000000 8223.5600000 2353.1200000 780.9650000 288.5190000 115.7010000 49.1175000 H 5 0 3 16.0885000 6.7043000 1.8051700 0.7030110 0.1063850 H 11 0 3 1500.3900000 358.8000000 116.6990000 44.6132000 18.5985000 8.1377800 3.3373400 1.3789500 0.5386390 0.1914750 0.0604200 H 4 0 3 140.2000000 41.5000000 15.4000000 6.3300000 H 4 0 3 2.7300000 1.2600000 0.8030000 0.4110000 H 2 0 3 0.1630000 0.0570000 8. 2 OH 2.969848481 2.969848481 0.00 OV 0.00 0.00 4.200 LARGE 3 1 1 1 H 9 0 3 11720.0000000000 1759.0000000000 400.8000000000 113.7000000000 37.0300000000 13.2700000000 5.0250000000 1.0130000000 0.3023000000 H 4 0 3 17.7000000000 3.8540000000 1.0460000000 0.2753000000 H 1 0 3 1.1850000000 +1.971793 3 1.0d10 PC1A .0000000000 5.939696962 0.0000000000 PC1B 5.939696962 0.0000000000 0.00 PC1C 2.969848481 2.969848481 4.20 LARGE 0 -1.254551 2 1.0d10 PC2A .0000000000 5.939696962 4.2000000000 PC2B 5.939696962 0.0000000000 4.20 LARGE 0 +2.254480 2 1.0d10 PC3A 5.939696962 5.939696962 0.0000000000 PC3B 0.00 0.0000000000 8.40 LARGE 0 +0.046607 3 1.0d10 PC4A 5.939696962 5.939696962 8.4000000000 PC4B 0.00 11.879393924 0.00 PC4C 11.879393924 0.0000000000 0.00 LARGE 0 -4.693026 2 1.0d10 PC5A .0000000000 0.00000 12.6000000000 PC5B 8.909545443 8.909545443 0.0000000000 LARGE 0 FINISH ************************************************************************* **************** MnO6 Cluster with old UW PCs Bare Start **************** ************************************************************************* Jobs in this run: * Wave function * Analysis ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Set-up from HR2INP: ------------------- Print level in TWOINT: 1 * Direct calculation of Fock matrices in SO-basis. * User specified screening threshold in direct Fock matrix construction: 1.00E-14 * Separate density screening of Coulomb integral batches * Separate density screening of exchange integral batches ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- MnO6 Cluster Uncontracted Based on Wachters w/o diffuse s & w Bert con s Nuclear Gaussian exponent for atom of charge 25.000 : 2.9881373610D+08 Nuclear Gaussian exponent for atom of charge 8.000 : 5.8631436655D+08 Nuclear Gaussian exponent for atom of charge 1.972 : 1.0000000000D+10 Nuclear Gaussian exponent for atom of charge -1.255 : 1.0000000000D+10 Nuclear Gaussian exponent for atom of charge 2.254 : 1.0000000000D+10 Nuclear Gaussian exponent for atom of charge -4.693 : 1.0000000000D+10 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B3u k B2u j B1g i B1u i B2g j B3g k Au 1 QM-QM nuclear repulsion energy : 437.870954272490 QM-pc interaction energy : 143.821088742913 pc-pc interaction energy : -14.747362273008 Total interaction energy : 566.944680742395 Atoms and basis sets -------------------- Number of atom types: 7 Total number of atoms: 51 label atoms charge prim cont basis ---------------------------------------------------------------------- Mn 1 25 107 107 L - [14s11p10d|14s11p10d] OV 6 8 27 27 L - [9s4p1d|9s4p1d] PC1C 12 2 0 0 L - No large component basis functions attached PC2B 8 -1 0 0 L - No large component basis functions attached PC3B 6 2 0 0 L - No large component basis functions attached PC4C 12 0 0 0 L - No large component basis functions attached PC5B 6 -5 0 0 L - No large component basis functions attached ---------------------------------------------------------------------- 269 269 L - large components ---------------------------------------------------------------------- total: 51 71 269 269 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 3 4 5 6 7 Basis set typed explicitly in input file Cartesian Coordinates --------------------- Total number of coordinates:153 1 Mn x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 OH 1 x 2.9698484810 5 y 2.9698484810 6 z 0.0000000000 7 OH 2 x -2.9698484810 8 y 2.9698484810 9 z 0.0000000000 10 OH 3 x 2.9698484810 11 y -2.9698484810 12 z 0.0000000000 13 OH 4 x -2.9698484810 14 y -2.9698484810 15 z 0.0000000000 16 OV 1 x 0.0000000000 17 y 0.0000000000 18 z 4.2000000000 19 OV 2 x 0.0000000000 20 y 0.0000000000 21 z -4.2000000000 22 PC1A 1 x 0.0000000000 23 y 5.9396969620 24 z 0.0000000000 25 PC1A 2 x 0.0000000000 26 y -5.9396969620 27 z 0.0000000000 28 PC1B 1 x 5.9396969620 29 y 0.0000000000 30 z 0.0000000000 31 PC1B 2 x -5.9396969620 32 y 0.0000000000 33 z 0.0000000000 34 PC1C 1 x 2.9698484810 35 y 2.9698484810 36 z 4.2000000000 37 PC1C 2 x -2.9698484810 38 y 2.9698484810 39 z 4.2000000000 40 PC1C 3 x 2.9698484810 41 y -2.9698484810 42 z 4.2000000000 43 PC1C 4 x -2.9698484810 44 y -2.9698484810 45 z 4.2000000000 46 PC1C 5 x 2.9698484810 47 y 2.9698484810 48 z -4.2000000000 49 PC1C 6 x -2.9698484810 50 y 2.9698484810 51 z -4.2000000000 52 PC1C 7 x 2.9698484810 53 y -2.9698484810 54 z -4.2000000000 55 PC1C 8 x -2.9698484810 56 y -2.9698484810 57 z -4.2000000000 58 PC2A 1 x 0.0000000000 59 y 5.9396969620 60 z 4.2000000000 61 PC2A 2 x 0.0000000000 62 y -5.9396969620 63 z 4.2000000000 64 PC2A 3 x 0.0000000000 65 y 5.9396969620 66 z -4.2000000000 67 PC2A 4 x 0.0000000000 68 y -5.9396969620 69 z -4.2000000000 70 PC2B 1 x 5.9396969620 71 y 0.0000000000 72 z 4.2000000000 73 PC2B 2 x -5.9396969620 74 y 0.0000000000 75 z 4.2000000000 76 PC2B 3 x 5.9396969620 77 y 0.0000000000 78 z -4.2000000000 79 PC2B 4 x -5.9396969620 80 y 0.0000000000 81 z -4.2000000000 82 PC3A 1 x 5.9396969620 83 y 5.9396969620 84 z 0.0000000000 85 PC3A 2 x -5.9396969620 86 y 5.9396969620 87 z 0.0000000000 88 PC3A 3 x 5.9396969620 89 y -5.9396969620 90 z 0.0000000000 91 PC3A 4 x -5.9396969620 92 y -5.9396969620 93 z 0.0000000000 94 PC3B 1 x 0.0000000000 95 y 0.0000000000 96 z 8.4000000000 97 PC3B 2 x 0.0000000000 98 y 0.0000000000 99 z -8.4000000000 100 PC4A 1 x 5.9396969620 101 y 5.9396969620 102 z 8.4000000000 103 PC4A 2 x -5.9396969620 104 y 5.9396969620 105 z 8.4000000000 106 PC4A 3 x 5.9396969620 107 y -5.9396969620 108 z 8.4000000000 109 PC4A 4 x -5.9396969620 110 y -5.9396969620 111 z 8.4000000000 112 PC4A 5 x 5.9396969620 113 y 5.9396969620 114 z -8.4000000000 115 PC4A 6 x -5.9396969620 116 y 5.9396969620 117 z -8.4000000000 118 PC4A 7 x 5.9396969620 119 y -5.9396969620 120 z -8.4000000000 121 PC4A 8 x -5.9396969620 122 y -5.9396969620 123 z -8.4000000000 124 PC4B 1 x 0.0000000000 125 y 11.8793939240 126 z 0.0000000000 127 PC4B 2 x 0.0000000000 128 y -11.8793939240 129 z 0.0000000000 130 PC4C 1 x 11.8793939240 131 y 0.0000000000 132 z 0.0000000000 133 PC4C 2 x -11.8793939240 134 y 0.0000000000 135 z 0.0000000000 136 PC5A 1 x 0.0000000000 137 y 0.0000000000 138 z 12.6000000000 139 PC5A 2 x 0.0000000000 140 y 0.0000000000 141 z -12.6000000000 142 PC5B 1 x 8.9095454430 143 y 8.9095454430 144 z 0.0000000000 145 PC5B 2 x -8.9095454430 146 y 8.9095454430 147 z 0.0000000000 148 PC5B 3 x 8.9095454430 149 y -8.9095454430 150 z 0.0000000000 151 PC5B 4 x -8.9095454430 152 y -8.9095454430 153 z 0.0000000000 Cartesian coordinates xyz format (angstrom) ------------------------------------------- 51 Mn 0.0000000000 0.0000000000 0.0000000000 OH 1.5715761282 1.5715761282 0.0000000000 OH -1.5715761282 1.5715761282 0.0000000000 OH 1.5715761282 -1.5715761282 0.0000000000 OH -1.5715761282 -1.5715761282 0.0000000000 OV 0.0000000000 0.0000000000 2.2225442749 OV 0.0000000000 0.0000000000 -2.2225442749 PC1A 0.0000000000 3.1431522565 0.0000000000 PC1A 0.0000000000 -3.1431522565 0.0000000000 PC1B 3.1431522565 0.0000000000 0.0000000000 PC1B -3.1431522565 0.0000000000 0.0000000000 PC1C 1.5715761282 1.5715761282 2.2225442749 PC1C -1.5715761282 1.5715761282 2.2225442749 PC1C 1.5715761282 -1.5715761282 2.2225442749 PC1C -1.5715761282 -1.5715761282 2.2225442749 PC1C 1.5715761282 1.5715761282 -2.2225442749 PC1C -1.5715761282 1.5715761282 -2.2225442749 PC1C 1.5715761282 -1.5715761282 -2.2225442749 PC1C -1.5715761282 -1.5715761282 -2.2225442749 PC2A 0.0000000000 3.1431522565 2.2225442749 PC2A 0.0000000000 -3.1431522565 2.2225442749 PC2A 0.0000000000 3.1431522565 -2.2225442749 PC2A 0.0000000000 -3.1431522565 -2.2225442749 PC2B 3.1431522565 0.0000000000 2.2225442749 PC2B -3.1431522565 0.0000000000 2.2225442749 PC2B 3.1431522565 0.0000000000 -2.2225442749 PC2B -3.1431522565 0.0000000000 -2.2225442749 PC3A 3.1431522565 3.1431522565 0.0000000000 PC3A -3.1431522565 3.1431522565 0.0000000000 PC3A 3.1431522565 -3.1431522565 0.0000000000 PC3A -3.1431522565 -3.1431522565 0.0000000000 PC3B 0.0000000000 0.0000000000 4.4450885497 PC3B 0.0000000000 0.0000000000 -4.4450885497 PC4A 3.1431522565 3.1431522565 4.4450885497 PC4A -3.1431522565 3.1431522565 4.4450885497 PC4A 3.1431522565 -3.1431522565 4.4450885497 PC4A -3.1431522565 -3.1431522565 4.4450885497 PC4A 3.1431522565 3.1431522565 -4.4450885497 PC4A -3.1431522565 3.1431522565 -4.4450885497 PC4A 3.1431522565 -3.1431522565 -4.4450885497 PC4A -3.1431522565 -3.1431522565 -4.4450885497 PC4B 0.0000000000 6.2863045130 0.0000000000 PC4B 0.0000000000 -6.2863045130 0.0000000000 PC4C 6.2863045130 0.0000000000 0.0000000000 PC4C -6.2863045130 0.0000000000 0.0000000000 PC5A 0.0000000000 0.0000000000 6.6676328246 PC5A 0.0000000000 0.0000000000 -6.6676328246 PC5B 4.7147283847 4.7147283847 0.0000000000 PC5B -4.7147283847 4.7147283847 0.0000000000 PC5B 4.7147283847 -4.7147283847 0.0000000000 PC5B -4.7147283847 -4.7147283847 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 23 23 23 18 21 17 17 11 Symmetry 1 1 OH x [ 4 - 7 + 10 - 13 ]/4 2 OH y [ 5 + 8 - 11 - 14 ]/4 3 OV z [ 18 - 21 ]/2 4 PC1A y [ 23 - 26 ]/2 5 PC1B x [ 28 - 31 ]/2 6 PC1C x [ 34 - 37 + 40 - 43 + 46 - 49 + 52 - 55 ]/8 7 PC1C y [ 35 + 38 - 41 - 44 + 47 + 50 - 53 - 56 ]/8 8 PC1C z [ 36 + 39 + 42 + 45 - 48 - 51 - 54 - 57 ]/8 9 PC2A y [ 59 - 62 + 65 - 68 ]/4 10 PC2A z [ 60 + 63 - 66 - 69 ]/4 11 PC2B x [ 70 - 73 + 76 - 79 ]/4 12 PC2B z [ 72 + 75 - 78 - 81 ]/4 13 PC3A x [ 82 - 85 + 88 - 91 ]/4 14 PC3A y [ 83 + 86 - 89 - 92 ]/4 15 PC3B z [ 96 - 99 ]/2 16 PC4A x [100 -103 +106 -109 +112 -115 +118 -121 ]/8 17 PC4A y [101 +104 -107 -110 +113 +116 -119 -122 ]/8 18 PC4A z [102 +105 +108 +111 -114 -117 -120 -123 ]/8 19 PC4B y [125 -128 ]/2 20 PC4C x [130 -133 ]/2 21 PC5A z [138 -141 ]/2 22 PC5B x [142 -145 +148 -151 ]/4 23 PC5B y [143 +146 -149 -152 ]/4 Symmetry 2 24 Mn x 1 25 OH x [ 4 + 7 + 10 + 13 ]/4 26 OH y [ 5 - 8 - 11 + 14 ]/4 27 OV x [ 16 + 19 ]/2 28 PC1A x [ 22 + 25 ]/2 29 PC1B x [ 28 + 31 ]/2 30 PC1C x [ 34 + 37 + 40 + 43 + 46 + 49 + 52 + 55 ]/8 31 PC1C y [ 35 - 38 - 41 + 44 + 47 - 50 - 53 + 56 ]/8 32 PC1C z [ 36 - 39 + 42 - 45 - 48 + 51 - 54 + 57 ]/8 33 PC2A x [ 58 + 61 + 64 + 67 ]/4 34 PC2B x [ 70 + 73 + 76 + 79 ]/4 35 PC2B z [ 72 - 75 - 78 + 81 ]/4 36 PC3A x [ 82 + 85 + 88 + 91 ]/4 37 PC3A y [ 83 - 86 - 89 + 92 ]/4 38 PC3B x [ 94 + 97 ]/2 39 PC4A x [100 +103 +106 +109 +112 +115 +118 +121 ]/8 40 PC4A y [101 -104 -107 +110 +113 -116 -119 +122 ]/8 41 PC4A z [102 -105 +108 -111 -114 +117 -120 +123 ]/8 42 PC4B x [124 +127 ]/2 43 PC4C x [130 +133 ]/2 44 PC5A x [136 +139 ]/2 45 PC5B x [142 +145 +148 +151 ]/4 46 PC5B y [143 -146 -149 +152 ]/4 Symmetry 3 47 Mn y 2 48 OH x [ 4 - 7 - 10 + 13 ]/4 49 OH y [ 5 + 8 + 11 + 14 ]/4 50 OV y [ 17 + 20 ]/2 51 PC1A y [ 23 + 26 ]/2 52 PC1B y [ 29 + 32 ]/2 53 PC1C x [ 34 - 37 - 40 + 43 + 46 - 49 - 52 + 55 ]/8 54 PC1C y [ 35 + 38 + 41 + 44 + 47 + 50 + 53 + 56 ]/8 55 PC1C z [ 36 + 39 - 42 - 45 - 48 - 51 + 54 + 57 ]/8 56 PC2A y [ 59 + 62 + 65 + 68 ]/4 57 PC2A z [ 60 - 63 - 66 + 69 ]/4 58 PC2B y [ 71 + 74 + 77 + 80 ]/4 59 PC3A x [ 82 - 85 - 88 + 91 ]/4 60 PC3A y [ 83 + 86 + 89 + 92 ]/4 61 PC3B y [ 95 + 98 ]/2 62 PC4A x [100 -103 -106 +109 +112 -115 -118 +121 ]/8 63 PC4A y [101 +104 +107 +110 +113 +116 +119 +122 ]/8 64 PC4A z [102 +105 -108 -111 -114 -117 +120 +123 ]/8 65 PC4B y [125 +128 ]/2 66 PC4C y [131 +134 ]/2 67 PC5A y [137 +140 ]/2 68 PC5B x [142 -145 -148 +151 ]/4 69 PC5B y [143 +146 +149 +152 ]/4 Symmetry 4 70 OH x [ 4 + 7 - 10 - 13 ]/4 71 OH y [ 5 - 8 + 11 - 14 ]/4 72 PC1A x [ 22 - 25 ]/2 73 PC1B y [ 29 - 32 ]/2 74 PC1C x [ 34 + 37 - 40 - 43 + 46 + 49 - 52 - 55 ]/8 75 PC1C y [ 35 - 38 + 41 - 44 + 47 - 50 + 53 - 56 ]/8 76 PC1C z [ 36 - 39 - 42 + 45 - 48 + 51 + 54 - 57 ]/8 77 PC2A x [ 58 - 61 + 64 - 67 ]/4 78 PC2B y [ 71 - 74 + 77 - 80 ]/4 79 PC3A x [ 82 + 85 - 88 - 91 ]/4 80 PC3A y [ 83 - 86 + 89 - 92 ]/4 81 PC4A x [100 +103 -106 -109 +112 +115 -118 -121 ]/8 82 PC4A y [101 -104 +107 -110 +113 -116 +119 -122 ]/8 83 PC4A z [102 -105 -108 +111 -114 +117 +120 -123 ]/8 84 PC4B x [124 -127 ]/2 85 PC4C y [131 -134 ]/2 86 PC5B x [142 +145 -148 -151 ]/4 87 PC5B y [143 -146 +149 -152 ]/4 Symmetry 5 88 Mn z 3 89 OH z [ 6 + 9 + 12 + 15 ]/4 90 OV z [ 18 + 21 ]/2 91 PC1A z [ 24 + 27 ]/2 92 PC1B z [ 30 + 33 ]/2 93 PC1C x [ 34 - 37 + 40 - 43 - 46 + 49 - 52 + 55 ]/8 94 PC1C y [ 35 + 38 - 41 - 44 - 47 - 50 + 53 + 56 ]/8 95 PC1C z [ 36 + 39 + 42 + 45 + 48 + 51 + 54 + 57 ]/8 96 PC2A y [ 59 - 62 - 65 + 68 ]/4 97 PC2A z [ 60 + 63 + 66 + 69 ]/4 98 PC2B x [ 70 - 73 - 76 + 79 ]/4 99 PC2B z [ 72 + 75 + 78 + 81 ]/4 100 PC3A z [ 84 + 87 + 90 + 93 ]/4 101 PC3B z [ 96 + 99 ]/2 102 PC4A x [100 -103 +106 -109 -112 +115 -118 +121 ]/8 103 PC4A y [101 +104 -107 -110 -113 -116 +119 +122 ]/8 104 PC4A z [102 +105 +108 +111 +114 +117 +120 +123 ]/8 105 PC4B z [126 +129 ]/2 106 PC4C z [132 +135 ]/2 107 PC5A z [138 +141 ]/2 108 PC5B z [144 +147 +150 +153 ]/4 Symmetry 6 109 OH z [ 6 - 9 + 12 - 15 ]/4 110 OV x [ 16 - 19 ]/2 111 PC1B z [ 30 - 33 ]/2 112 PC1C x [ 34 + 37 + 40 + 43 - 46 - 49 - 52 - 55 ]/8 113 PC1C y [ 35 - 38 - 41 + 44 - 47 + 50 + 53 - 56 ]/8 114 PC1C z [ 36 - 39 + 42 - 45 + 48 - 51 + 54 - 57 ]/8 115 PC2A x [ 58 + 61 - 64 - 67 ]/4 116 PC2B x [ 70 + 73 - 76 - 79 ]/4 117 PC2B z [ 72 - 75 + 78 - 81 ]/4 118 PC3A z [ 84 - 87 + 90 - 93 ]/4 119 PC3B x [ 94 - 97 ]/2 120 PC4A x [100 +103 +106 +109 -112 -115 -118 -121 ]/8 121 PC4A y [101 -104 -107 +110 -113 +116 +119 -122 ]/8 122 PC4A z [102 -105 +108 -111 +114 -117 +120 -123 ]/8 123 PC4C z [132 -135 ]/2 124 PC5A x [136 -139 ]/2 125 PC5B z [144 -147 +150 -153 ]/4 Symmetry 7 126 OH z [ 6 + 9 - 12 - 15 ]/4 127 OV y [ 17 - 20 ]/2 128 PC1A z [ 24 - 27 ]/2 129 PC1C x [ 34 - 37 - 40 + 43 - 46 + 49 + 52 - 55 ]/8 130 PC1C y [ 35 + 38 + 41 + 44 - 47 - 50 - 53 - 56 ]/8 131 PC1C z [ 36 + 39 - 42 - 45 + 48 + 51 - 54 - 57 ]/8 132 PC2A y [ 59 + 62 - 65 - 68 ]/4 133 PC2A z [ 60 - 63 + 66 - 69 ]/4 134 PC2B y [ 71 + 74 - 77 - 80 ]/4 135 PC3A z [ 84 + 87 - 90 - 93 ]/4 136 PC3B y [ 95 - 98 ]/2 137 PC4A x [100 -103 -106 +109 -112 +115 +118 -121 ]/8 138 PC4A y [101 +104 +107 +110 -113 -116 -119 -122 ]/8 139 PC4A z [102 +105 -108 -111 +114 +117 -120 -123 ]/8 140 PC4B z [126 -129 ]/2 141 PC5A y [137 -140 ]/2 142 PC5B z [144 +147 -150 -153 ]/4 Symmetry 8 143 OH z [ 6 - 9 - 12 + 15 ]/4 144 PC1C x [ 34 + 37 - 40 - 43 - 46 - 49 + 52 + 55 ]/8 145 PC1C y [ 35 - 38 + 41 - 44 - 47 + 50 - 53 + 56 ]/8 146 PC1C z [ 36 - 39 - 42 + 45 + 48 - 51 - 54 + 57 ]/8 147 PC2A x [ 58 - 61 - 64 + 67 ]/4 148 PC2B y [ 71 - 74 - 77 + 80 ]/4 149 PC3A z [ 84 - 87 - 90 + 93 ]/4 150 PC4A x [100 +103 -106 -109 -112 -115 +118 +121 ]/8 151 PC4A y [101 -104 +107 -110 -113 +116 -119 +122 ]/8 152 PC4A z [102 -105 -108 +111 +114 -117 -120 +123 ]/8 153 PC5B z [144 -147 -150 +153 ]/4 Interatomic separations (in Angstroms): --------------------------------------- Mn OH 1 OH 2 OH 3 OH 4 OV 1 Mn 0.000000 OH 1 2.222544 0.000000 OH 2 2.222544 3.143152 0.000000 OH 3 2.222544 3.143152 4.445089 0.000000 OH 4 2.222544 4.445089 3.143152 3.143152 0.000000 OV 1 2.222544 3.143152 3.143152 3.143152 3.143152 0.000000 OV 2 2.222544 3.143152 3.143152 3.143152 3.143152 4.445089 PC11 3.143152 2.222544 2.222544 4.969760 4.969760 3.849560 PC12 3.143152 4.969760 4.969760 2.222544 2.222544 3.849560 PC11 3.143152 2.222544 4.969760 2.222544 4.969760 3.849560 PC12 3.143152 4.969760 2.222544 4.969760 2.222544 3.849560 PC11 3.143152 2.222544 3.849560 3.849560 4.969760 2.222544 PC12 3.143152 3.849560 2.222544 4.969760 3.849560 2.222544 PC13 3.143152 3.849560 4.969760 2.222544 3.849560 2.222544 PC14 3.143152 4.969760 3.849560 3.849560 2.222544 2.222544 PC15 3.143152 2.222544 3.849560 3.849560 4.969760 4.969760 PC16 3.143152 3.849560 2.222544 4.969760 3.849560 4.969760 PC17 3.143152 3.849560 4.969760 2.222544 3.849560 4.969760 PC18 3.143152 4.969760 3.849560 3.849560 2.222544 4.969760 PC21 3.849560 3.143152 3.143152 5.444099 5.444099 3.143152 PC22 3.849560 5.444099 5.444099 3.143152 3.143152 3.143152 PC23 3.849560 3.143152 3.143152 5.444099 5.444099 5.444099 PC24 3.849560 5.444099 5.444099 3.143152 3.143152 5.444099 PC21 3.849560 3.143152 5.444099 3.143152 5.444099 3.143152 PC22 3.849560 5.444099 3.143152 5.444099 3.143152 3.143152 PC23 3.849560 3.143152 5.444099 3.143152 5.444099 5.444099 PC24 3.849560 5.444099 3.143152 5.444099 3.143152 5.444099 PC31 4.445089 2.222544 4.969760 4.969760 6.667633 4.969760 PC32 4.445089 4.969760 2.222544 6.667633 4.969760 4.969760 PC33 4.445089 4.969760 6.667633 2.222544 4.969760 4.969760 PC34 4.445089 6.667633 4.969760 4.969760 2.222544 4.969760 PC31 4.445089 4.969760 4.969760 4.969760 4.969760 2.222544 PC32 4.445089 4.969760 4.969760 4.969760 4.969760 6.667633 PC41 6.286305 4.969760 6.667633 6.667633 8.013497 4.969760 PC42 6.286305 6.667633 4.969760 8.013497 6.667633 4.969760 PC43 6.286305 6.667633 8.013497 4.969760 6.667633 4.969760 PC44 6.286305 8.013497 6.667633 6.667633 4.969760 4.969760 PC45 6.286305 4.969760 6.667633 6.667633 8.013497 8.013497 PC46 6.286305 6.667633 4.969760 8.013497 6.667633 8.013497 PC47 6.286305 6.667633 8.013497 4.969760 6.667633 8.013497 PC48 6.286305 8.013497 6.667633 6.667633 4.969760 8.013497 PC41 6.286305 4.969760 4.969760 8.013497 8.013497 6.667633 PC42 6.286305 8.013497 8.013497 4.969760 4.969760 6.667633 PC41 6.286305 4.969760 8.013497 4.969760 8.013497 6.667633 PC42 6.286305 8.013497 4.969760 8.013497 4.969760 6.667633 PC51 6.667633 7.028302 7.028302 7.028302 7.028302 4.445089 PC52 6.667633 7.028302 7.028302 7.028302 7.028302 8.890177 PC51 6.667633 4.445089 7.028302 7.028302 8.890177 7.028302 PC52 6.667633 7.028302 4.445089 8.890177 7.028302 7.028302 PC53 6.667633 7.028302 8.890177 4.445089 7.028302 7.028302 PC54 6.667633 8.890177 7.028302 7.028302 4.445089 7.028302 OV 2 PC11 PC12 PC11 PC12 PC11 OV 2 0.000000 PC11 3.849560 0.000000 PC12 3.849560 6.286305 0.000000 PC11 3.849560 4.445089 4.445089 0.000000 PC12 3.849560 4.445089 4.445089 6.286305 0.000000 PC11 4.969760 3.143152 5.444099 3.143152 5.444099 0.000000 PC12 4.969760 3.143152 5.444099 5.444099 3.143152 3.143152 PC13 4.969760 5.444099 3.143152 3.143152 5.444099 3.143152 PC14 4.969760 5.444099 3.143152 5.444099 3.143152 4.445089 PC15 2.222544 3.143152 5.444099 3.143152 5.444099 4.445089 PC16 2.222544 3.143152 5.444099 5.444099 3.143152 5.444099 PC17 2.222544 5.444099 3.143152 3.143152 5.444099 5.444099 PC18 2.222544 5.444099 3.143152 5.444099 3.143152 6.286305 PC21 5.444099 2.222544 6.667633 4.969760 4.969760 2.222544 PC22 5.444099 6.667633 2.222544 4.969760 4.969760 4.969760 PC23 3.143152 2.222544 6.667633 4.969760 4.969760 4.969760 PC24 3.143152 6.667633 2.222544 4.969760 4.969760 6.667633 PC21 5.444099 4.969760 4.969760 2.222544 6.667633 2.222544 PC22 5.444099 4.969760 4.969760 6.667633 2.222544 4.969760 PC23 3.143152 4.969760 4.969760 2.222544 6.667633 4.969760 PC24 3.143152 4.969760 4.969760 6.667633 2.222544 6.667633 PC31 4.969760 3.143152 7.028302 3.143152 7.028302 3.143152 PC32 4.969760 3.143152 7.028302 7.028302 3.143152 5.444099 PC33 4.969760 7.028302 3.143152 3.143152 7.028302 5.444099 PC34 4.969760 7.028302 3.143152 7.028302 3.143152 7.028302 PC31 6.667633 5.444099 5.444099 5.444099 5.444099 3.143152 PC32 2.222544 5.444099 5.444099 5.444099 5.444099 7.028302 PC41 8.013497 5.444099 8.315999 5.444099 8.315999 3.143152 PC42 8.013497 5.444099 8.315999 8.315999 5.444099 5.444099 PC43 8.013497 8.315999 5.444099 5.444099 8.315999 5.444099 PC44 8.013497 8.315999 5.444099 8.315999 5.444099 7.028302 PC45 4.969760 5.444099 8.315999 5.444099 8.315999 7.028302 PC46 4.969760 5.444099 8.315999 8.315999 5.444099 8.315999 PC47 4.969760 8.315999 5.444099 5.444099 8.315999 8.315999 PC48 4.969760 8.315999 5.444099 8.315999 5.444099 9.429457 PC41 6.667633 3.143152 9.429457 7.028302 7.028302 5.444099 PC42 6.667633 9.429457 3.143152 7.028302 7.028302 8.315999 PC41 6.667633 7.028302 7.028302 3.143152 9.429457 5.444099 PC42 6.667633 7.028302 7.028302 9.429457 3.143152 8.315999 PC51 8.890177 7.371345 7.371345 7.371345 7.371345 4.969760 PC52 4.445089 7.371345 7.371345 7.371345 7.371345 9.163785 PC51 7.028302 4.969760 9.163785 4.969760 9.163785 4.969760 PC52 7.028302 4.969760 9.163785 9.163785 4.969760 7.371345 PC53 7.028302 9.163785 4.969760 4.969760 9.163785 7.371345 PC54 7.028302 9.163785 4.969760 9.163785 4.969760 9.163785 PC12 PC13 PC14 PC15 PC16 PC17 PC12 0.000000 PC13 4.445089 0.000000 PC14 3.143152 3.143152 0.000000 PC15 5.444099 5.444099 6.286305 0.000000 PC16 4.445089 6.286305 5.444099 3.143152 0.000000 PC17 6.286305 4.445089 5.444099 3.143152 4.445089 0.000000 PC18 5.444099 5.444099 4.445089 4.445089 3.143152 3.143152 PC21 2.222544 4.969760 4.969760 4.969760 4.969760 6.667633 PC22 4.969760 2.222544 2.222544 6.667633 6.667633 4.969760 PC23 4.969760 6.667633 6.667633 2.222544 2.222544 4.969760 PC24 6.667633 4.969760 4.969760 4.969760 4.969760 2.222544 PC21 4.969760 2.222544 4.969760 4.969760 6.667633 4.969760 PC22 2.222544 4.969760 2.222544 6.667633 4.969760 6.667633 PC23 6.667633 4.969760 6.667633 2.222544 4.969760 2.222544 PC24 4.969760 6.667633 4.969760 4.969760 2.222544 4.969760 PC31 5.444099 5.444099 7.028302 3.143152 5.444099 5.444099 PC32 3.143152 7.028302 5.444099 5.444099 3.143152 7.028302 PC33 7.028302 3.143152 5.444099 5.444099 7.028302 3.143152 PC34 5.444099 5.444099 3.143152 7.028302 5.444099 5.444099 PC31 3.143152 3.143152 3.143152 7.028302 7.028302 7.028302 PC32 7.028302 7.028302 7.028302 3.143152 3.143152 3.143152 PC41 5.444099 5.444099 7.028302 7.028302 8.315999 8.315999 PC42 3.143152 7.028302 5.444099 8.315999 7.028302 9.429457 PC43 7.028302 3.143152 5.444099 8.315999 9.429457 7.028302 PC44 5.444099 5.444099 3.143152 9.429457 8.315999 8.315999 PC45 8.315999 8.315999 9.429457 3.143152 5.444099 5.444099 PC46 7.028302 9.429457 8.315999 5.444099 3.143152 7.028302 PC47 9.429457 7.028302 8.315999 5.444099 7.028302 3.143152 PC48 8.315999 8.315999 7.028302 7.028302 5.444099 5.444099 PC41 5.444099 8.315999 8.315999 5.444099 5.444099 8.315999 PC42 8.315999 5.444099 5.444099 8.315999 8.315999 5.444099 PC41 8.315999 5.444099 8.315999 5.444099 8.315999 5.444099 PC42 5.444099 8.315999 5.444099 8.315999 5.444099 8.315999 PC51 4.969760 4.969760 4.969760 9.163785 9.163785 9.163785 PC52 9.163785 9.163785 9.163785 4.969760 4.969760 4.969760 PC51 7.371345 7.371345 9.163785 4.969760 7.371345 7.371345 PC52 4.969760 9.163785 7.371345 7.371345 4.969760 9.163785 PC53 9.163785 4.969760 7.371345 7.371345 9.163785 4.969760 PC54 7.371345 7.371345 4.969760 9.163785 7.371345 7.371345 PC18 PC21 PC22 PC23 PC24 PC21 PC18 0.000000 PC21 6.667633 0.000000 PC22 4.969760 6.286305 0.000000 PC23 4.969760 4.445089 7.699119 0.000000 PC24 2.222544 7.699119 4.445089 6.286305 0.000000 PC21 6.667633 4.445089 4.445089 6.286305 6.286305 0.000000 PC22 4.969760 4.445089 4.445089 6.286305 6.286305 6.286305 PC23 4.969760 6.286305 6.286305 4.445089 4.445089 4.445089 PC24 2.222544 6.286305 6.286305 4.445089 4.445089 7.699119 PC31 7.028302 3.849560 7.371345 3.849560 7.371345 3.849560 PC32 5.444099 3.849560 7.371345 3.849560 7.371345 7.371345 PC33 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EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH 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RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE 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ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: OH 1 Mn 2.222544 bond distance: OH 2 Mn 2.222544 bond distance: OH 3 Mn 2.222544 bond distance: OH 4 Mn 2.222544 bond distance: OV 1 Mn 2.222544 bond distance: OV 2 Mn 2.222544 bond distance: PC11 Mn 3.143152 bond distance: PC11 OH 1 2.222544 bond distance: PC11 OH 2 2.222544 bond distance: PC12 Mn 3.143152 bond distance: PC12 OH 3 2.222544 bond distance: PC12 OH 4 2.222544 bond distance: PC11 Mn 3.143152 bond distance: PC11 OH 1 2.222544 bond distance: PC11 OH 3 2.222544 bond distance: PC11 PC11 4.445089 bond distance: PC11 PC12 4.445089 bond distance: PC12 Mn 3.143152 bond distance: PC12 OH 2 2.222544 bond distance: PC12 OH 4 2.222544 bond distance: PC12 PC11 4.445089 bond distance: PC12 PC12 4.445089 bond distance: PC11 Mn 3.143152 bond distance: PC11 OH 1 2.222544 bond distance: PC11 OV 1 2.222544 bond distance: PC11 PC11 3.143152 bond distance: PC11 PC11 3.143152 bond distance: PC12 Mn 3.143152 bond distance: PC12 OH 2 2.222544 bond distance: PC12 OV 1 2.222544 bond distance: PC12 PC11 3.143152 bond distance: PC12 PC12 3.143152 bond distance: PC12 PC11 3.143152 bond distance: PC13 Mn 3.143152 bond distance: PC13 OH 3 2.222544 bond distance: PC13 OV 1 2.222544 bond distance: PC13 PC12 3.143152 bond distance: PC13 PC11 3.143152 bond distance: PC13 PC11 3.143152 bond distance: PC13 PC12 4.445089 bond distance: PC14 Mn 3.143152 bond distance: PC14 OH 4 2.222544 bond distance: PC14 OV 1 2.222544 bond distance: PC14 PC12 3.143152 bond distance: PC14 PC12 3.143152 bond distance: PC14 PC11 4.445089 bond distance: PC14 PC12 3.143152 bond distance: PC14 PC13 3.143152 bond distance: PC15 Mn 3.143152 bond distance: PC15 OH 1 2.222544 bond distance: PC15 OV 2 2.222544 bond distance: PC15 PC11 3.143152 bond distance: PC15 PC11 3.143152 bond distance: PC15 PC11 4.445089 bond distance: PC16 Mn 3.143152 bond distance: PC16 OH 2 2.222544 bond distance: PC16 OV 2 2.222544 bond distance: PC16 PC11 3.143152 bond distance: PC16 PC12 3.143152 bond distance: PC16 PC12 4.445089 bond distance: PC16 PC15 3.143152 bond distance: PC17 Mn 3.143152 bond distance: PC17 OH 3 2.222544 bond distance: PC17 OV 2 2.222544 bond distance: PC17 PC12 3.143152 bond distance: PC17 PC11 3.143152 bond distance: PC17 PC13 4.445089 bond distance: PC17 PC15 3.143152 bond distance: PC17 PC16 4.445089 bond distance: PC18 Mn 3.143152 bond distance: PC18 OH 4 2.222544 bond distance: PC18 OV 2 2.222544 bond distance: PC18 PC12 3.143152 bond distance: PC18 PC12 3.143152 bond distance: PC18 PC14 4.445089 bond distance: PC18 PC15 4.445089 bond distance: PC18 PC16 3.143152 bond distance: PC18 PC17 3.143152 bond distance: PC31 OH 1 2.222544 bond distance: PC31 PC11 3.143152 bond distance: PC31 PC11 3.143152 bond distance: PC31 PC11 3.143152 bond distance: PC31 PC15 3.143152 bond distance: PC32 OH 2 2.222544 bond distance: PC32 PC11 3.143152 bond distance: PC32 PC12 3.143152 bond distance: PC32 PC12 3.143152 bond distance: PC32 PC16 3.143152 bond distance: PC33 OH 3 2.222544 bond distance: PC33 PC12 3.143152 bond distance: PC33 PC11 3.143152 bond distance: PC33 PC13 3.143152 bond distance: PC33 PC17 3.143152 bond distance: PC34 OH 4 2.222544 bond distance: PC34 PC12 3.143152 bond distance: PC34 PC12 3.143152 bond distance: PC34 PC14 3.143152 bond distance: PC34 PC18 3.143152 bond distance: PC31 OV 1 2.222544 bond distance: PC31 PC11 3.143152 bond distance: PC31 PC12 3.143152 bond distance: PC31 PC13 3.143152 bond distance: PC31 PC14 3.143152 bond distance: PC32 OV 2 2.222544 bond distance: PC32 PC15 3.143152 bond distance: PC32 PC16 3.143152 bond distance: PC32 PC17 3.143152 bond distance: PC32 PC18 3.143152 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: OH 2 Mn OH 1 90.000 bond angle: OH 3 Mn OH 1 90.000 bond angle: OH 3 Mn OH 2 180.000 bond angle: OH 4 Mn OH 1 180.000 bond angle: OH 4 Mn OH 2 90.000 bond angle: OH 4 Mn OH 3 90.000 bond angle: OV 1 Mn OH 1 90.000 bond angle: OV 1 Mn OH 2 90.000 bond angle: OV 1 Mn OH 3 90.000 bond angle: OV 1 Mn OH 4 90.000 bond angle: OV 2 Mn OH 1 90.000 bond angle: OV 2 Mn OH 2 90.000 bond angle: OV 2 Mn OH 3 90.000 bond angle: OV 2 Mn OH 4 90.000 bond angle: OV 2 Mn OV 1 180.000 bond angle: PC11 Mn OH 1 45.000 bond angle: PC11 Mn OH 2 45.000 bond angle: PC11 Mn OH 3 135.000 bond angle: PC11 Mn OH 4 135.000 bond angle: PC11 Mn OV 1 90.000 bond angle: PC11 Mn OV 2 90.000 bond angle: PC12 Mn OH 1 135.000 bond angle: PC12 Mn OH 2 135.000 bond angle: PC12 Mn OH 3 45.000 bond angle: PC12 Mn OH 4 45.000 bond angle: PC12 Mn OV 1 90.000 bond angle: PC12 Mn OV 2 90.000 bond angle: PC12 Mn PC11 180.000 bond angle: PC11 Mn OH 1 45.000 bond angle: PC11 Mn OH 2 135.000 bond angle: PC11 Mn OH 3 45.000 bond angle: PC11 Mn OH 4 135.000 bond angle: PC11 Mn OV 1 90.000 bond angle: PC11 Mn OV 2 90.000 bond angle: PC11 Mn PC11 90.000 bond angle: PC11 Mn PC12 90.000 bond angle: PC12 Mn OH 1 135.000 bond angle: PC12 Mn OH 2 45.000 bond angle: PC12 Mn OH 3 135.000 bond angle: PC12 Mn OH 4 45.000 bond angle: PC12 Mn OV 1 90.000 bond angle: PC12 Mn OV 2 90.000 bond angle: PC12 Mn PC11 90.000 bond angle: PC12 Mn PC12 90.000 bond angle: PC12 Mn PC11 180.000 bond angle: PC11 Mn OH 1 45.000 bond angle: PC11 Mn OH 2 90.000 bond angle: PC11 Mn OH 3 90.000 bond angle: PC11 Mn OH 4 135.000 bond angle: PC11 Mn OV 1 45.000 bond angle: PC11 Mn OV 2 135.000 bond angle: PC11 Mn PC11 60.000 bond angle: PC11 Mn PC12 120.000 bond angle: PC11 Mn PC11 60.000 bond angle: PC11 Mn PC12 120.000 bond angle: PC12 Mn OH 1 90.000 bond angle: PC12 Mn OH 2 45.000 bond angle: PC12 Mn OH 3 135.000 bond angle: PC12 Mn OH 4 90.000 bond angle: PC12 Mn OV 1 45.000 bond angle: PC12 Mn OV 2 135.000 bond angle: PC12 Mn PC11 60.000 bond angle: PC12 Mn PC12 120.000 bond angle: PC12 Mn PC11 120.000 bond angle: PC12 Mn PC12 60.000 bond angle: PC12 Mn PC11 60.000 bond angle: PC13 Mn OH 1 90.000 bond angle: PC13 Mn OH 2 135.000 bond angle: PC13 Mn OH 3 45.000 bond angle: PC13 Mn OH 4 90.000 bond angle: PC13 Mn OV 1 45.000 bond angle: PC13 Mn OV 2 135.000 bond angle: PC13 Mn PC11 120.000 bond angle: PC13 Mn PC12 60.000 bond angle: PC13 Mn PC11 60.000 bond angle: PC13 Mn PC12 120.000 bond angle: PC13 Mn PC11 60.000 bond angle: PC13 Mn PC12 90.000 bond angle: PC14 Mn OH 1 135.000 bond angle: PC14 Mn OH 2 90.000 bond angle: PC14 Mn OH 3 90.000 bond angle: PC14 Mn OH 4 45.000 bond angle: PC14 Mn OV 1 45.000 bond angle: PC14 Mn OV 2 135.000 bond angle: PC14 Mn PC11 120.000 bond angle: PC14 Mn PC12 60.000 bond angle: PC14 Mn PC11 120.000 bond angle: PC14 Mn PC12 60.000 bond angle: PC14 Mn PC11 90.000 bond angle: PC14 Mn PC12 60.000 bond angle: PC14 Mn PC13 60.000 bond angle: PC15 Mn OH 1 45.000 bond angle: PC15 Mn OH 2 90.000 bond angle: PC15 Mn OH 3 90.000 bond angle: PC15 Mn OH 4 135.000 bond angle: PC15 Mn OV 1 135.000 bond angle: PC15 Mn OV 2 45.000 bond angle: PC15 Mn PC11 60.000 bond angle: PC15 Mn PC12 120.000 bond angle: PC15 Mn PC11 60.000 bond angle: PC15 Mn PC12 120.000 bond angle: PC15 Mn PC11 90.000 bond angle: PC15 Mn PC12 120.000 bond angle: PC15 Mn PC13 120.000 bond angle: PC15 Mn PC14 180.000 bond angle: PC16 Mn OH 1 90.000 bond angle: PC16 Mn OH 2 45.000 bond angle: PC16 Mn OH 3 135.000 bond angle: PC16 Mn OH 4 90.000 bond angle: PC16 Mn OV 1 135.000 bond angle: PC16 Mn OV 2 45.000 bond angle: PC16 Mn PC11 60.000 bond angle: PC16 Mn PC12 120.000 bond angle: PC16 Mn PC11 120.000 bond angle: PC16 Mn PC12 60.000 bond angle: PC16 Mn PC11 120.000 bond angle: PC16 Mn PC12 90.000 bond angle: PC16 Mn PC13 180.000 bond angle: PC16 Mn PC14 120.000 bond angle: PC16 Mn PC15 60.000 bond angle: PC17 Mn OH 1 90.000 bond angle: PC17 Mn OH 2 135.000 bond angle: PC17 Mn OH 3 45.000 bond angle: PC17 Mn OH 4 90.000 bond angle: PC17 Mn OV 1 135.000 bond angle: PC17 Mn OV 2 45.000 bond angle: PC17 Mn PC11 120.000 bond angle: PC17 Mn PC12 60.000 bond angle: PC17 Mn PC11 60.000 bond angle: PC17 Mn PC12 120.000 bond angle: PC17 Mn PC11 120.000 bond angle: PC17 Mn PC12 180.000 bond angle: PC17 Mn PC13 90.000 bond angle: PC17 Mn PC14 120.000 bond angle: PC17 Mn PC15 60.000 bond angle: PC17 Mn PC16 90.000 bond angle: PC18 Mn OH 1 135.000 bond angle: PC18 Mn OH 2 90.000 bond angle: PC18 Mn OH 3 90.000 bond angle: PC18 Mn OH 4 45.000 bond angle: PC18 Mn OV 1 135.000 bond angle: PC18 Mn OV 2 45.000 bond angle: PC18 Mn PC11 120.000 bond angle: PC18 Mn PC12 60.000 bond angle: PC18 Mn PC11 120.000 bond angle: PC18 Mn PC12 60.000 bond angle: PC18 Mn PC11 180.000 bond angle: PC18 Mn PC12 120.000 bond angle: PC18 Mn PC13 120.000 bond angle: PC18 Mn PC14 90.000 bond angle: PC18 Mn PC15 90.000 bond angle: PC18 Mn PC16 60.000 bond angle: PC18 Mn PC17 60.000 bond angle: PC11 OH 1 Mn 90.000 bond angle: PC11 OH 1 Mn 90.000 bond angle: PC11 OH 1 PC11 180.000 bond angle: PC11 OH 1 Mn 90.000 bond angle: PC11 OH 1 PC11 90.000 bond angle: PC11 OH 1 PC11 90.000 bond angle: PC15 OH 1 Mn 90.000 bond angle: PC15 OH 1 PC11 90.000 bond angle: PC15 OH 1 PC11 90.000 bond angle: PC15 OH 1 PC11 180.000 bond angle: PC31 OH 1 Mn 180.000 bond angle: PC31 OH 1 PC11 90.000 bond angle: PC31 OH 1 PC11 90.000 bond angle: PC31 OH 1 PC11 90.000 bond angle: PC31 OH 1 PC15 90.000 bond angle: PC11 OH 2 Mn 90.000 bond angle: PC12 OH 2 Mn 90.000 bond angle: PC12 OH 2 PC11 180.000 bond angle: PC12 OH 2 Mn 90.000 bond angle: PC12 OH 2 PC11 90.000 bond angle: PC12 OH 2 PC12 90.000 bond angle: PC16 OH 2 Mn 90.000 bond angle: PC16 OH 2 PC11 90.000 bond angle: PC16 OH 2 PC12 90.000 bond angle: PC16 OH 2 PC12 180.000 bond angle: PC32 OH 2 Mn 180.000 bond angle: PC32 OH 2 PC11 90.000 bond angle: PC32 OH 2 PC12 90.000 bond angle: PC32 OH 2 PC12 90.000 bond angle: PC32 OH 2 PC16 90.000 bond angle: PC12 OH 3 Mn 90.000 bond angle: PC11 OH 3 Mn 90.000 bond angle: PC11 OH 3 PC12 180.000 bond angle: PC13 OH 3 Mn 90.000 bond angle: PC13 OH 3 PC12 90.000 bond angle: PC13 OH 3 PC11 90.000 bond angle: PC17 OH 3 Mn 90.000 bond angle: PC17 OH 3 PC12 90.000 bond angle: PC17 OH 3 PC11 90.000 bond angle: PC17 OH 3 PC13 180.000 bond angle: PC33 OH 3 Mn 180.000 bond angle: PC33 OH 3 PC12 90.000 bond angle: PC33 OH 3 PC11 90.000 bond angle: PC33 OH 3 PC13 90.000 bond angle: PC33 OH 3 PC17 90.000 bond angle: PC12 OH 4 Mn 90.000 bond angle: PC12 OH 4 Mn 90.000 bond angle: PC12 OH 4 PC12 180.000 bond angle: PC14 OH 4 Mn 90.000 bond angle: PC14 OH 4 PC12 90.000 bond angle: PC14 OH 4 PC12 90.000 bond angle: PC18 OH 4 Mn 90.000 bond angle: PC18 OH 4 PC12 90.000 bond angle: PC18 OH 4 PC12 90.000 bond angle: PC18 OH 4 PC14 180.000 bond angle: PC34 OH 4 Mn 180.000 bond angle: PC34 OH 4 PC12 90.000 bond angle: PC34 OH 4 PC12 90.000 bond angle: PC34 OH 4 PC14 90.000 bond angle: PC34 OH 4 PC18 90.000 bond angle: PC11 OV 1 Mn 90.000 bond angle: PC12 OV 1 Mn 90.000 bond angle: PC12 OV 1 PC11 90.000 bond angle: PC13 OV 1 Mn 90.000 bond angle: PC13 OV 1 PC11 90.000 bond angle: PC13 OV 1 PC12 180.000 bond angle: PC14 OV 1 Mn 90.000 bond angle: PC14 OV 1 PC11 180.000 bond angle: PC14 OV 1 PC12 90.000 bond angle: PC14 OV 1 PC13 90.000 bond angle: PC31 OV 1 Mn 180.000 bond angle: PC31 OV 1 PC11 90.000 bond angle: PC31 OV 1 PC12 90.000 bond angle: PC31 OV 1 PC13 90.000 bond angle: PC31 OV 1 PC14 90.000 bond angle: PC15 OV 2 Mn 90.000 bond angle: PC16 OV 2 Mn 90.000 bond angle: PC16 OV 2 PC15 90.000 bond angle: PC17 OV 2 Mn 90.000 bond angle: PC17 OV 2 PC15 90.000 bond angle: PC17 OV 2 PC16 180.000 bond angle: PC18 OV 2 Mn 90.000 bond angle: PC18 OV 2 PC15 180.000 bond angle: PC18 OV 2 PC16 90.000 bond angle: PC18 OV 2 PC17 90.000 bond angle: PC32 OV 2 Mn 180.000 bond angle: PC32 OV 2 PC15 90.000 bond angle: PC32 OV 2 PC16 90.000 bond angle: PC32 OV 2 PC17 90.000 bond angle: PC32 OV 2 PC18 90.000 bond angle: OH 1 PC11 Mn 45.000 bond angle: OH 2 PC11 Mn 45.000 bond angle: OH 2 PC11 OH 1 90.000 bond angle: PC11 PC11 Mn 45.000 bond angle: PC11 PC11 OH 1 0.000 bond angle: PC11 PC11 OH 2 90.000 bond angle: PC12 PC11 Mn 45.000 bond angle: PC12 PC11 OH 1 90.000 bond angle: PC12 PC11 OH 2 0.000 bond angle: PC12 PC11 PC11 90.000 bond angle: PC11 PC11 Mn 60.000 bond angle: PC11 PC11 OH 1 45.000 bond angle: PC11 PC11 OH 2 90.000 bond angle: PC11 PC11 PC11 45.000 bond angle: PC11 PC11 PC12 90.000 bond angle: PC12 PC11 Mn 60.000 bond angle: PC12 PC11 OH 1 90.000 bond angle: PC12 PC11 OH 2 45.000 bond angle: PC12 PC11 PC11 90.000 bond angle: PC12 PC11 PC12 45.000 bond angle: PC12 PC11 PC11 60.000 bond angle: PC15 PC11 Mn 60.000 bond angle: PC15 PC11 OH 1 45.000 bond angle: PC15 PC11 OH 2 90.000 bond angle: PC15 PC11 PC11 45.000 bond angle: PC15 PC11 PC12 90.000 bond angle: PC15 PC11 PC11 90.000 bond angle: PC15 PC11 PC12 120.000 bond angle: PC16 PC11 Mn 60.000 bond angle: PC16 PC11 OH 1 90.000 bond angle: PC16 PC11 OH 2 45.000 bond angle: PC16 PC11 PC11 90.000 bond angle: PC16 PC11 PC12 45.000 bond angle: PC16 PC11 PC11 120.000 bond angle: PC16 PC11 PC12 90.000 bond angle: PC16 PC11 PC15 60.000 bond angle: PC31 PC11 Mn 90.000 bond angle: PC31 PC11 OH 1 45.000 bond angle: PC31 PC11 OH 2 135.000 bond angle: PC31 PC11 PC11 45.000 bond angle: PC31 PC11 PC12 135.000 bond angle: PC31 PC11 PC11 60.000 bond angle: PC31 PC11 PC12 120.000 bond angle: PC31 PC11 PC15 60.000 bond angle: PC31 PC11 PC16 120.000 bond angle: PC32 PC11 Mn 90.000 bond angle: PC32 PC11 OH 1 135.000 bond angle: PC32 PC11 OH 2 45.000 bond angle: PC32 PC11 PC11 135.000 bond angle: PC32 PC11 PC12 45.000 bond angle: PC32 PC11 PC11 120.000 bond angle: PC32 PC11 PC12 60.000 bond angle: PC32 PC11 PC15 120.000 bond angle: PC32 PC11 PC16 60.000 bond angle: PC32 PC11 PC31 180.000 bond angle: OH 3 PC12 Mn 45.000 bond angle: OH 4 PC12 Mn 45.000 bond angle: OH 4 PC12 OH 3 90.000 bond angle: PC11 PC12 Mn 45.000 bond angle: PC11 PC12 OH 3 0.000 bond angle: PC11 PC12 OH 4 90.000 bond angle: PC12 PC12 Mn 45.000 bond angle: PC12 PC12 OH 3 90.000 bond angle: PC12 PC12 OH 4 0.000 bond angle: PC12 PC12 PC11 90.000 bond angle: PC13 PC12 Mn 60.000 bond angle: PC13 PC12 OH 3 45.000 bond angle: PC13 PC12 OH 4 90.000 bond angle: PC13 PC12 PC11 45.000 bond angle: PC13 PC12 PC12 90.000 bond angle: PC14 PC12 Mn 60.000 bond angle: PC14 PC12 OH 3 90.000 bond angle: PC14 PC12 OH 4 45.000 bond angle: PC14 PC12 PC11 90.000 bond angle: PC14 PC12 PC12 45.000 bond angle: PC14 PC12 PC13 60.000 bond angle: PC17 PC12 Mn 60.000 bond angle: PC17 PC12 OH 3 45.000 bond angle: PC17 PC12 OH 4 90.000 bond angle: PC17 PC12 PC11 45.000 bond angle: PC17 PC12 PC12 90.000 bond angle: PC17 PC12 PC13 90.000 bond angle: PC17 PC12 PC14 120.000 bond angle: PC18 PC12 Mn 60.000 bond angle: PC18 PC12 OH 3 90.000 bond angle: PC18 PC12 OH 4 45.000 bond angle: PC18 PC12 PC11 90.000 bond angle: PC18 PC12 PC12 45.000 bond angle: PC18 PC12 PC13 120.000 bond angle: PC18 PC12 PC14 90.000 bond angle: PC18 PC12 PC17 60.000 bond angle: PC33 PC12 Mn 90.000 bond angle: PC33 PC12 OH 3 45.000 bond angle: PC33 PC12 OH 4 135.000 bond angle: PC33 PC12 PC11 45.000 bond angle: PC33 PC12 PC12 135.000 bond angle: PC33 PC12 PC13 60.000 bond angle: PC33 PC12 PC14 120.000 bond angle: PC33 PC12 PC17 60.000 bond angle: PC33 PC12 PC18 120.000 bond angle: PC34 PC12 Mn 90.000 bond angle: PC34 PC12 OH 3 135.000 bond angle: PC34 PC12 OH 4 45.000 bond angle: PC34 PC12 PC11 135.000 bond angle: PC34 PC12 PC12 45.000 bond angle: PC34 PC12 PC13 120.000 bond angle: PC34 PC12 PC14 60.000 bond angle: PC34 PC12 PC17 120.000 bond angle: PC34 PC12 PC18 60.000 bond angle: PC34 PC12 PC33 180.000 bond angle: OH 1 PC11 Mn 45.000 bond angle: OH 3 PC11 Mn 45.000 bond angle: OH 3 PC11 OH 1 90.000 bond angle: PC11 PC11 Mn 45.000 bond angle: PC11 PC11 OH 1 0.000 bond angle: PC11 PC11 OH 3 90.000 bond angle: PC12 PC11 Mn 45.000 bond angle: PC12 PC11 OH 1 90.000 bond angle: PC12 PC11 OH 3 0.000 bond angle: PC12 PC11 PC11 90.000 bond angle: PC11 PC11 Mn 60.000 bond angle: PC11 PC11 OH 1 45.000 bond angle: PC11 PC11 OH 3 90.000 bond angle: PC11 PC11 PC11 45.000 bond angle: PC11 PC11 PC12 90.000 bond angle: PC13 PC11 Mn 60.000 bond angle: PC13 PC11 OH 1 90.000 bond angle: PC13 PC11 OH 3 45.000 bond angle: PC13 PC11 PC11 90.000 bond angle: PC13 PC11 PC12 45.000 bond angle: PC13 PC11 PC11 60.000 bond angle: PC15 PC11 Mn 60.000 bond angle: PC15 PC11 OH 1 45.000 bond angle: PC15 PC11 OH 3 90.000 bond angle: PC15 PC11 PC11 45.000 bond angle: PC15 PC11 PC12 90.000 bond angle: PC15 PC11 PC11 90.000 bond angle: PC15 PC11 PC13 120.000 bond angle: PC17 PC11 Mn 60.000 bond angle: PC17 PC11 OH 1 90.000 bond angle: PC17 PC11 OH 3 45.000 bond angle: PC17 PC11 PC11 90.000 bond angle: PC17 PC11 PC12 45.000 bond angle: PC17 PC11 PC11 120.000 bond angle: PC17 PC11 PC13 90.000 bond angle: PC17 PC11 PC15 60.000 bond angle: PC31 PC11 Mn 90.000 bond angle: PC31 PC11 OH 1 45.000 bond angle: PC31 PC11 OH 3 135.000 bond angle: PC31 PC11 PC11 45.000 bond angle: PC31 PC11 PC12 135.000 bond angle: PC31 PC11 PC11 60.000 bond angle: PC31 PC11 PC13 120.000 bond angle: PC31 PC11 PC15 60.000 bond angle: PC31 PC11 PC17 120.000 bond angle: PC33 PC11 Mn 90.000 bond angle: PC33 PC11 OH 1 135.000 bond angle: PC33 PC11 OH 3 45.000 bond angle: PC33 PC11 PC11 135.000 bond angle: PC33 PC11 PC12 45.000 bond angle: PC33 PC11 PC11 120.000 bond angle: PC33 PC11 PC13 60.000 bond angle: PC33 PC11 PC15 120.000 bond angle: PC33 PC11 PC17 60.000 bond angle: PC33 PC11 PC31 180.000 bond angle: OH 2 PC12 Mn 45.000 bond angle: OH 4 PC12 Mn 45.000 bond angle: OH 4 PC12 OH 2 90.000 bond angle: PC11 PC12 Mn 45.000 bond angle: PC11 PC12 OH 2 0.000 bond angle: PC11 PC12 OH 4 90.000 bond angle: PC12 PC12 Mn 45.000 bond angle: PC12 PC12 OH 2 90.000 bond angle: PC12 PC12 OH 4 0.000 bond angle: PC12 PC12 PC11 90.000 bond angle: PC12 PC12 Mn 60.000 bond angle: PC12 PC12 OH 2 45.000 bond angle: PC12 PC12 OH 4 90.000 bond angle: PC12 PC12 PC11 45.000 bond angle: PC12 PC12 PC12 90.000 bond angle: PC14 PC12 Mn 60.000 bond angle: PC14 PC12 OH 2 90.000 bond angle: PC14 PC12 OH 4 45.000 bond angle: PC14 PC12 PC11 90.000 bond angle: PC14 PC12 PC12 45.000 bond angle: PC14 PC12 PC12 60.000 bond angle: PC16 PC12 Mn 60.000 bond angle: PC16 PC12 OH 2 45.000 bond angle: PC16 PC12 OH 4 90.000 bond angle: PC16 PC12 PC11 45.000 bond angle: PC16 PC12 PC12 90.000 bond angle: PC16 PC12 PC12 90.000 bond angle: PC16 PC12 PC14 120.000 bond angle: PC18 PC12 Mn 60.000 bond angle: PC18 PC12 OH 2 90.000 bond angle: PC18 PC12 OH 4 45.000 bond angle: PC18 PC12 PC11 90.000 bond angle: PC18 PC12 PC12 45.000 bond angle: PC18 PC12 PC12 120.000 bond angle: PC18 PC12 PC14 90.000 bond angle: PC18 PC12 PC16 60.000 bond angle: PC32 PC12 Mn 90.000 bond angle: PC32 PC12 OH 2 45.000 bond angle: PC32 PC12 OH 4 135.000 bond angle: PC32 PC12 PC11 45.000 bond angle: PC32 PC12 PC12 135.000 bond angle: PC32 PC12 PC12 60.000 bond angle: PC32 PC12 PC14 120.000 bond angle: PC32 PC12 PC16 60.000 bond angle: PC32 PC12 PC18 120.000 bond angle: PC34 PC12 Mn 90.000 bond angle: PC34 PC12 OH 2 135.000 bond angle: PC34 PC12 OH 4 45.000 bond angle: PC34 PC12 PC11 135.000 bond angle: PC34 PC12 PC12 45.000 bond angle: PC34 PC12 PC12 120.000 bond angle: PC34 PC12 PC14 60.000 bond angle: PC34 PC12 PC16 120.000 bond angle: PC34 PC12 PC18 60.000 bond angle: PC34 PC12 PC32 180.000 bond angle: OH 1 PC11 Mn 45.000 bond angle: OV 1 PC11 Mn 45.000 bond angle: OV 1 PC11 OH 1 90.000 bond angle: PC11 PC11 Mn 60.000 bond angle: PC11 PC11 OH 1 45.000 bond angle: PC11 PC11 OV 1 90.000 bond angle: PC11 PC11 Mn 60.000 bond angle: PC11 PC11 OH 1 45.000 bond angle: PC11 PC11 OV 1 90.000 bond angle: PC11 PC11 PC11 90.000 bond angle: PC12 PC11 Mn 60.000 bond angle: PC12 PC11 OH 1 90.000 bond angle: PC12 PC11 OV 1 45.000 bond angle: PC12 PC11 PC11 60.000 bond angle: PC12 PC11 PC11 120.000 bond angle: PC13 PC11 Mn 60.000 bond angle: PC13 PC11 OH 1 90.000 bond angle: PC13 PC11 OV 1 45.000 bond angle: PC13 PC11 PC11 120.000 bond angle: PC13 PC11 PC11 60.000 bond angle: PC13 PC11 PC12 90.000 bond angle: PC14 PC11 Mn 45.000 bond angle: PC14 PC11 OH 1 90.000 bond angle: PC14 PC11 OV 1 0.000 bond angle: PC14 PC11 PC11 90.000 bond angle: PC14 PC11 PC11 90.000 bond angle: PC14 PC11 PC12 45.000 bond angle: PC14 PC11 PC13 45.000 bond angle: PC15 PC11 Mn 45.000 bond angle: PC15 PC11 OH 1 0.000 bond angle: PC15 PC11 OV 1 90.000 bond angle: PC15 PC11 PC11 45.000 bond angle: PC15 PC11 PC11 45.000 bond angle: PC15 PC11 PC12 90.000 bond angle: PC15 PC11 PC13 90.000 bond angle: PC15 PC11 PC14 90.000 bond angle: PC31 PC11 Mn 90.000 bond angle: PC31 PC11 OH 1 45.000 bond angle: PC31 PC11 OV 1 135.000 bond angle: PC31 PC11 PC11 60.000 bond angle: PC31 PC11 PC11 60.000 bond angle: PC31 PC11 PC12 120.000 bond angle: PC31 PC11 PC13 120.000 bond angle: PC31 PC11 PC14 135.000 bond angle: PC31 PC11 PC15 45.000 bond angle: PC31 PC11 Mn 90.000 bond angle: PC31 PC11 OH 1 135.000 bond angle: PC31 PC11 OV 1 45.000 bond angle: PC31 PC11 PC11 120.000 bond angle: PC31 PC11 PC11 120.000 bond angle: PC31 PC11 PC12 60.000 bond angle: PC31 PC11 PC13 60.000 bond angle: PC31 PC11 PC14 45.000 bond angle: PC31 PC11 PC15 135.000 bond angle: PC31 PC11 PC31 180.000 bond angle: OH 2 PC12 Mn 45.000 bond angle: OV 1 PC12 Mn 45.000 bond angle: OV 1 PC12 OH 2 90.000 bond angle: PC11 PC12 Mn 60.000 bond angle: PC11 PC12 OH 2 45.000 bond angle: PC11 PC12 OV 1 90.000 bond angle: PC12 PC12 Mn 60.000 bond angle: PC12 PC12 OH 2 45.000 bond angle: PC12 PC12 OV 1 90.000 bond angle: PC12 PC12 PC11 90.000 bond angle: PC11 PC12 Mn 60.000 bond angle: PC11 PC12 OH 2 90.000 bond angle: PC11 PC12 OV 1 45.000 bond angle: PC11 PC12 PC11 60.000 bond angle: PC11 PC12 PC12 120.000 bond angle: PC13 PC12 Mn 45.000 bond angle: PC13 PC12 OH 2 90.000 bond angle: PC13 PC12 OV 1 0.000 bond angle: PC13 PC12 PC11 90.000 bond angle: PC13 PC12 PC12 90.000 bond angle: PC13 PC12 PC11 45.000 bond angle: PC14 PC12 Mn 60.000 bond angle: PC14 PC12 OH 2 90.000 bond angle: PC14 PC12 OV 1 45.000 bond angle: PC14 PC12 PC11 120.000 bond angle: PC14 PC12 PC12 60.000 bond angle: PC14 PC12 PC11 90.000 bond angle: PC14 PC12 PC13 45.000 bond angle: PC16 PC12 Mn 45.000 bond angle: PC16 PC12 OH 2 0.000 bond angle: PC16 PC12 OV 1 90.000 bond angle: PC16 PC12 PC11 45.000 bond angle: PC16 PC12 PC12 45.000 bond angle: PC16 PC12 PC11 90.000 bond angle: PC16 PC12 PC13 90.000 bond angle: PC16 PC12 PC14 90.000 bond angle: PC32 PC12 Mn 90.000 bond angle: PC32 PC12 OH 2 45.000 bond angle: PC32 PC12 OV 1 135.000 bond angle: PC32 PC12 PC11 60.000 bond angle: PC32 PC12 PC12 60.000 bond angle: PC32 PC12 PC11 120.000 bond angle: PC32 PC12 PC13 135.000 bond angle: PC32 PC12 PC14 120.000 bond angle: PC32 PC12 PC16 45.000 bond angle: PC31 PC12 Mn 90.000 bond angle: PC31 PC12 OH 2 135.000 bond angle: PC31 PC12 OV 1 45.000 bond angle: PC31 PC12 PC11 120.000 bond angle: PC31 PC12 PC12 120.000 bond angle: PC31 PC12 PC11 60.000 bond angle: PC31 PC12 PC13 45.000 bond angle: PC31 PC12 PC14 60.000 bond angle: PC31 PC12 PC16 135.000 bond angle: PC31 PC12 PC32 180.000 bond angle: OH 3 PC13 Mn 45.000 bond angle: OV 1 PC13 Mn 45.000 bond angle: OV 1 PC13 OH 3 90.000 bond angle: PC12 PC13 Mn 60.000 bond angle: PC12 PC13 OH 3 45.000 bond angle: PC12 PC13 OV 1 90.000 bond angle: PC11 PC13 Mn 60.000 bond angle: PC11 PC13 OH 3 45.000 bond angle: PC11 PC13 OV 1 90.000 bond angle: PC11 PC13 PC12 90.000 bond angle: PC11 PC13 Mn 60.000 bond angle: PC11 PC13 OH 3 90.000 bond angle: PC11 PC13 OV 1 45.000 bond angle: PC11 PC13 PC12 120.000 bond angle: PC11 PC13 PC11 60.000 bond angle: PC12 PC13 Mn 45.000 bond angle: PC12 PC13 OH 3 90.000 bond angle: PC12 PC13 OV 1 0.000 bond angle: PC12 PC13 PC12 90.000 bond angle: PC12 PC13 PC11 90.000 bond angle: PC12 PC13 PC11 45.000 bond angle: PC14 PC13 Mn 60.000 bond angle: PC14 PC13 OH 3 90.000 bond angle: PC14 PC13 OV 1 45.000 bond angle: PC14 PC13 PC12 60.000 bond angle: PC14 PC13 PC11 120.000 bond angle: PC14 PC13 PC11 90.000 bond angle: PC14 PC13 PC12 45.000 bond angle: PC17 PC13 Mn 45.000 bond angle: PC17 PC13 OH 3 0.000 bond angle: PC17 PC13 OV 1 90.000 bond angle: PC17 PC13 PC12 45.000 bond angle: PC17 PC13 PC11 45.000 bond angle: PC17 PC13 PC11 90.000 bond angle: PC17 PC13 PC12 90.000 bond angle: PC17 PC13 PC14 90.000 bond angle: PC33 PC13 Mn 90.000 bond angle: PC33 PC13 OH 3 45.000 bond angle: PC33 PC13 OV 1 135.000 bond angle: PC33 PC13 PC12 60.000 bond angle: PC33 PC13 PC11 60.000 bond angle: PC33 PC13 PC11 120.000 bond angle: PC33 PC13 PC12 135.000 bond angle: PC33 PC13 PC14 120.000 bond angle: PC33 PC13 PC17 45.000 bond angle: PC31 PC13 Mn 90.000 bond angle: PC31 PC13 OH 3 135.000 bond angle: PC31 PC13 OV 1 45.000 bond angle: PC31 PC13 PC12 120.000 bond angle: PC31 PC13 PC11 120.000 bond angle: PC31 PC13 PC11 60.000 bond angle: PC31 PC13 PC12 45.000 bond angle: PC31 PC13 PC14 60.000 bond angle: PC31 PC13 PC17 135.000 bond angle: PC31 PC13 PC33 180.000 bond angle: OH 4 PC14 Mn 45.000 bond angle: OV 1 PC14 Mn 45.000 bond angle: OV 1 PC14 OH 4 90.000 bond angle: PC12 PC14 Mn 60.000 bond angle: PC12 PC14 OH 4 45.000 bond angle: PC12 PC14 OV 1 90.000 bond angle: PC12 PC14 Mn 60.000 bond angle: PC12 PC14 OH 4 45.000 bond angle: PC12 PC14 OV 1 90.000 bond angle: PC12 PC14 PC12 90.000 bond angle: PC11 PC14 Mn 45.000 bond angle: PC11 PC14 OH 4 90.000 bond angle: PC11 PC14 OV 1 0.000 bond angle: PC11 PC14 PC12 90.000 bond angle: PC11 PC14 PC12 90.000 bond angle: PC12 PC14 Mn 60.000 bond angle: PC12 PC14 OH 4 90.000 bond angle: PC12 PC14 OV 1 45.000 bond angle: PC12 PC14 PC12 120.000 bond angle: PC12 PC14 PC12 60.000 bond angle: PC12 PC14 PC11 45.000 bond angle: PC13 PC14 Mn 60.000 bond angle: PC13 PC14 OH 4 90.000 bond angle: PC13 PC14 OV 1 45.000 bond angle: PC13 PC14 PC12 60.000 bond angle: PC13 PC14 PC12 120.000 bond angle: PC13 PC14 PC11 45.000 bond angle: PC13 PC14 PC12 90.000 bond angle: PC18 PC14 Mn 45.000 bond angle: PC18 PC14 OH 4 0.000 bond angle: PC18 PC14 OV 1 90.000 bond angle: PC18 PC14 PC12 45.000 bond angle: PC18 PC14 PC12 45.000 bond angle: PC18 PC14 PC11 90.000 bond angle: PC18 PC14 PC12 90.000 bond angle: PC18 PC14 PC13 90.000 bond angle: PC34 PC14 Mn 90.000 bond angle: PC34 PC14 OH 4 45.000 bond angle: PC34 PC14 OV 1 135.000 bond angle: PC34 PC14 PC12 60.000 bond angle: PC34 PC14 PC12 60.000 bond angle: PC34 PC14 PC11 135.000 bond angle: PC34 PC14 PC12 120.000 bond angle: PC34 PC14 PC13 120.000 bond angle: PC34 PC14 PC18 45.000 bond angle: PC31 PC14 Mn 90.000 bond angle: PC31 PC14 OH 4 135.000 bond angle: PC31 PC14 OV 1 45.000 bond angle: PC31 PC14 PC12 120.000 bond angle: PC31 PC14 PC12 120.000 bond angle: PC31 PC14 PC11 45.000 bond angle: PC31 PC14 PC12 60.000 bond angle: PC31 PC14 PC13 60.000 bond angle: PC31 PC14 PC18 135.000 bond angle: PC31 PC14 PC34 180.000 bond angle: OH 1 PC15 Mn 45.000 bond angle: OV 2 PC15 Mn 45.000 bond angle: OV 2 PC15 OH 1 90.000 bond angle: PC11 PC15 Mn 60.000 bond angle: PC11 PC15 OH 1 45.000 bond angle: PC11 PC15 OV 2 90.000 bond angle: PC11 PC15 Mn 60.000 bond angle: PC11 PC15 OH 1 45.000 bond angle: PC11 PC15 OV 2 90.000 bond angle: PC11 PC15 PC11 90.000 bond angle: PC11 PC15 Mn 45.000 bond angle: PC11 PC15 OH 1 0.000 bond angle: PC11 PC15 OV 2 90.000 bond angle: PC11 PC15 PC11 45.000 bond angle: PC11 PC15 PC11 45.000 bond angle: PC16 PC15 Mn 60.000 bond angle: PC16 PC15 OH 1 90.000 bond angle: PC16 PC15 OV 2 45.000 bond angle: PC16 PC15 PC11 60.000 bond angle: PC16 PC15 PC11 120.000 bond angle: PC16 PC15 PC11 90.000 bond angle: PC17 PC15 Mn 60.000 bond angle: PC17 PC15 OH 1 90.000 bond angle: PC17 PC15 OV 2 45.000 bond angle: PC17 PC15 PC11 120.000 bond angle: PC17 PC15 PC11 60.000 bond angle: PC17 PC15 PC11 90.000 bond angle: PC17 PC15 PC16 90.000 bond angle: PC18 PC15 Mn 45.000 bond angle: PC18 PC15 OH 1 90.000 bond angle: PC18 PC15 OV 2 0.000 bond angle: PC18 PC15 PC11 90.000 bond angle: PC18 PC15 PC11 90.000 bond angle: PC18 PC15 PC11 90.000 bond angle: PC18 PC15 PC16 45.000 bond angle: PC18 PC15 PC17 45.000 bond angle: PC31 PC15 Mn 90.000 bond angle: PC31 PC15 OH 1 45.000 bond angle: PC31 PC15 OV 2 135.000 bond angle: PC31 PC15 PC11 60.000 bond angle: PC31 PC15 PC11 60.000 bond angle: PC31 PC15 PC11 45.000 bond angle: PC31 PC15 PC16 120.000 bond angle: PC31 PC15 PC17 120.000 bond angle: PC31 PC15 PC18 135.000 bond angle: PC32 PC15 Mn 90.000 bond angle: PC32 PC15 OH 1 135.000 bond angle: PC32 PC15 OV 2 45.000 bond angle: PC32 PC15 PC11 120.000 bond angle: PC32 PC15 PC11 120.000 bond angle: PC32 PC15 PC11 135.000 bond angle: PC32 PC15 PC16 60.000 bond angle: PC32 PC15 PC17 60.000 bond angle: PC32 PC15 PC18 45.000 bond angle: PC32 PC15 PC31 180.000 bond angle: OH 2 PC16 Mn 45.000 bond angle: OV 2 PC16 Mn 45.000 bond angle: OV 2 PC16 OH 2 90.000 bond angle: PC11 PC16 Mn 60.000 bond angle: PC11 PC16 OH 2 45.000 bond angle: PC11 PC16 OV 2 90.000 bond angle: PC12 PC16 Mn 60.000 bond angle: PC12 PC16 OH 2 45.000 bond angle: PC12 PC16 OV 2 90.000 bond angle: PC12 PC16 PC11 90.000 bond angle: PC12 PC16 Mn 45.000 bond angle: PC12 PC16 OH 2 0.000 bond angle: PC12 PC16 OV 2 90.000 bond angle: PC12 PC16 PC11 45.000 bond angle: PC12 PC16 PC12 45.000 bond angle: PC15 PC16 Mn 60.000 bond angle: PC15 PC16 OH 2 90.000 bond angle: PC15 PC16 OV 2 45.000 bond angle: PC15 PC16 PC11 60.000 bond angle: PC15 PC16 PC12 120.000 bond angle: PC15 PC16 PC12 90.000 bond angle: PC17 PC16 Mn 45.000 bond angle: PC17 PC16 OH 2 90.000 bond angle: PC17 PC16 OV 2 0.000 bond angle: PC17 PC16 PC11 90.000 bond angle: PC17 PC16 PC12 90.000 bond angle: PC17 PC16 PC12 90.000 bond angle: PC17 PC16 PC15 45.000 bond angle: PC18 PC16 Mn 60.000 bond angle: PC18 PC16 OH 2 90.000 bond angle: PC18 PC16 OV 2 45.000 bond angle: PC18 PC16 PC11 120.000 bond angle: PC18 PC16 PC12 60.000 bond angle: PC18 PC16 PC12 90.000 bond angle: PC18 PC16 PC15 90.000 bond angle: PC18 PC16 PC17 45.000 bond angle: PC32 PC16 Mn 90.000 bond angle: PC32 PC16 OH 2 45.000 bond angle: PC32 PC16 OV 2 135.000 bond angle: PC32 PC16 PC11 60.000 bond angle: PC32 PC16 PC12 60.000 bond angle: PC32 PC16 PC12 45.000 bond angle: PC32 PC16 PC15 120.000 bond angle: PC32 PC16 PC17 135.000 bond angle: PC32 PC16 PC18 120.000 bond angle: PC32 PC16 Mn 90.000 bond angle: PC32 PC16 OH 2 135.000 bond angle: PC32 PC16 OV 2 45.000 bond angle: PC32 PC16 PC11 120.000 bond angle: PC32 PC16 PC12 120.000 bond angle: PC32 PC16 PC12 135.000 bond angle: PC32 PC16 PC15 60.000 bond angle: PC32 PC16 PC17 45.000 bond angle: PC32 PC16 PC18 60.000 bond angle: PC32 PC16 PC32 180.000 bond angle: OH 3 PC17 Mn 45.000 bond angle: OV 2 PC17 Mn 45.000 bond angle: OV 2 PC17 OH 3 90.000 bond angle: PC12 PC17 Mn 60.000 bond angle: PC12 PC17 OH 3 45.000 bond angle: PC12 PC17 OV 2 90.000 bond angle: PC11 PC17 Mn 60.000 bond angle: PC11 PC17 OH 3 45.000 bond angle: PC11 PC17 OV 2 90.000 bond angle: PC11 PC17 PC12 90.000 bond angle: PC13 PC17 Mn 45.000 bond angle: PC13 PC17 OH 3 0.000 bond angle: PC13 PC17 OV 2 90.000 bond angle: PC13 PC17 PC12 45.000 bond angle: PC13 PC17 PC11 45.000 bond angle: PC15 PC17 Mn 60.000 bond angle: PC15 PC17 OH 3 90.000 bond angle: PC15 PC17 OV 2 45.000 bond angle: PC15 PC17 PC12 120.000 bond angle: PC15 PC17 PC11 60.000 bond angle: PC15 PC17 PC13 90.000 bond angle: PC16 PC17 Mn 45.000 bond angle: PC16 PC17 OH 3 90.000 bond angle: PC16 PC17 OV 2 0.000 bond angle: PC16 PC17 PC12 90.000 bond angle: PC16 PC17 PC11 90.000 bond angle: PC16 PC17 PC13 90.000 bond angle: PC16 PC17 PC15 45.000 bond angle: PC18 PC17 Mn 60.000 bond angle: PC18 PC17 OH 3 90.000 bond angle: PC18 PC17 OV 2 45.000 bond angle: PC18 PC17 PC12 60.000 bond angle: PC18 PC17 PC11 120.000 bond angle: PC18 PC17 PC13 90.000 bond angle: PC18 PC17 PC15 90.000 bond angle: PC18 PC17 PC16 45.000 bond angle: PC33 PC17 Mn 90.000 bond angle: PC33 PC17 OH 3 45.000 bond angle: PC33 PC17 OV 2 135.000 bond angle: PC33 PC17 PC12 60.000 bond angle: PC33 PC17 PC11 60.000 bond angle: PC33 PC17 PC13 45.000 bond angle: PC33 PC17 PC15 120.000 bond angle: PC33 PC17 PC16 135.000 bond angle: PC33 PC17 PC18 120.000 bond angle: PC32 PC17 Mn 90.000 bond angle: PC32 PC17 OH 3 135.000 bond angle: PC32 PC17 OV 2 45.000 bond angle: PC32 PC17 PC12 120.000 bond angle: PC32 PC17 PC11 120.000 bond angle: PC32 PC17 PC13 135.000 bond angle: PC32 PC17 PC15 60.000 bond angle: PC32 PC17 PC16 45.000 bond angle: PC32 PC17 PC18 60.000 bond angle: PC32 PC17 PC33 180.000 bond angle: OH 4 PC18 Mn 45.000 bond angle: OV 2 PC18 Mn 45.000 bond angle: OV 2 PC18 OH 4 90.000 bond angle: PC12 PC18 Mn 60.000 bond angle: PC12 PC18 OH 4 45.000 bond angle: PC12 PC18 OV 2 90.000 bond angle: PC12 PC18 Mn 60.000 bond angle: PC12 PC18 OH 4 45.000 bond angle: PC12 PC18 OV 2 90.000 bond angle: PC12 PC18 PC12 90.000 bond angle: PC14 PC18 Mn 45.000 bond angle: PC14 PC18 OH 4 0.000 bond angle: PC14 PC18 OV 2 90.000 bond angle: PC14 PC18 PC12 45.000 bond angle: PC14 PC18 PC12 45.000 bond angle: PC15 PC18 Mn 45.000 bond angle: PC15 PC18 OH 4 90.000 bond angle: PC15 PC18 OV 2 0.000 bond angle: PC15 PC18 PC12 90.000 bond angle: PC15 PC18 PC12 90.000 bond angle: PC15 PC18 PC14 90.000 bond angle: PC16 PC18 Mn 60.000 bond angle: PC16 PC18 OH 4 90.000 bond angle: PC16 PC18 OV 2 45.000 bond angle: PC16 PC18 PC12 120.000 bond angle: PC16 PC18 PC12 60.000 bond angle: PC16 PC18 PC14 90.000 bond angle: PC16 PC18 PC15 45.000 bond angle: PC17 PC18 Mn 60.000 bond angle: PC17 PC18 OH 4 90.000 bond angle: PC17 PC18 OV 2 45.000 bond angle: PC17 PC18 PC12 60.000 bond angle: PC17 PC18 PC12 120.000 bond angle: PC17 PC18 PC14 90.000 bond angle: PC17 PC18 PC15 45.000 bond angle: PC17 PC18 PC16 90.000 bond angle: PC34 PC18 Mn 90.000 bond angle: PC34 PC18 OH 4 45.000 bond angle: PC34 PC18 OV 2 135.000 bond angle: PC34 PC18 PC12 60.000 bond angle: PC34 PC18 PC12 60.000 bond angle: PC34 PC18 PC14 45.000 bond angle: PC34 PC18 PC15 135.000 bond angle: PC34 PC18 PC16 120.000 bond angle: PC34 PC18 PC17 120.000 bond angle: PC32 PC18 Mn 90.000 bond angle: PC32 PC18 OH 4 135.000 bond angle: PC32 PC18 OV 2 45.000 bond angle: PC32 PC18 PC12 120.000 bond angle: PC32 PC18 PC12 120.000 bond angle: PC32 PC18 PC14 135.000 bond angle: PC32 PC18 PC15 45.000 bond angle: PC32 PC18 PC16 60.000 bond angle: PC32 PC18 PC17 60.000 bond angle: PC32 PC18 PC34 180.000 bond angle: PC11 PC31 OH 1 45.000 bond angle: PC11 PC31 OH 1 45.000 bond angle: PC11 PC31 PC11 90.000 bond angle: PC11 PC31 OH 1 45.000 bond angle: PC11 PC31 PC11 60.000 bond angle: PC11 PC31 PC11 60.000 bond angle: PC15 PC31 OH 1 45.000 bond angle: PC15 PC31 PC11 60.000 bond angle: PC15 PC31 PC11 60.000 bond angle: PC15 PC31 PC11 90.000 bond angle: PC11 PC32 OH 2 45.000 bond angle: PC12 PC32 OH 2 45.000 bond angle: PC12 PC32 PC11 90.000 bond angle: PC12 PC32 OH 2 45.000 bond angle: PC12 PC32 PC11 60.000 bond angle: PC12 PC32 PC12 60.000 bond angle: PC16 PC32 OH 2 45.000 bond angle: PC16 PC32 PC11 60.000 bond angle: PC16 PC32 PC12 60.000 bond angle: PC16 PC32 PC12 90.000 bond angle: PC12 PC33 OH 3 45.000 bond angle: PC11 PC33 OH 3 45.000 bond angle: PC11 PC33 PC12 90.000 bond angle: PC13 PC33 OH 3 45.000 bond angle: PC13 PC33 PC12 60.000 bond angle: PC13 PC33 PC11 60.000 bond angle: PC17 PC33 OH 3 45.000 bond angle: PC17 PC33 PC12 60.000 bond angle: PC17 PC33 PC11 60.000 bond angle: PC17 PC33 PC13 90.000 bond angle: PC12 PC34 OH 4 45.000 bond angle: PC12 PC34 OH 4 45.000 bond angle: PC12 PC34 PC12 90.000 bond angle: PC14 PC34 OH 4 45.000 bond angle: PC14 PC34 PC12 60.000 bond angle: PC14 PC34 PC12 60.000 bond angle: PC18 PC34 OH 4 45.000 bond angle: PC18 PC34 PC12 60.000 bond angle: PC18 PC34 PC12 60.000 bond angle: PC18 PC34 PC14 90.000 bond angle: PC11 PC31 OV 1 45.000 bond angle: PC12 PC31 OV 1 45.000 bond angle: PC12 PC31 PC11 60.000 bond angle: PC13 PC31 OV 1 45.000 bond angle: PC13 PC31 PC11 60.000 bond angle: PC13 PC31 PC12 90.000 bond angle: PC14 PC31 OV 1 45.000 bond angle: PC14 PC31 PC11 90.000 bond angle: PC14 PC31 PC12 60.000 bond angle: PC14 PC31 PC13 60.000 bond angle: PC15 PC32 OV 2 45.000 bond angle: PC16 PC32 OV 2 45.000 bond angle: PC16 PC32 PC15 60.000 bond angle: PC17 PC32 OV 2 45.000 bond angle: PC17 PC32 PC15 60.000 bond angle: PC17 PC32 PC16 90.000 bond angle: PC18 PC32 OV 2 45.000 bond angle: PC18 PC32 PC15 90.000 bond angle: PC18 PC32 PC16 60.000 bond angle: PC18 PC32 PC17 60.000 Nuclear repulsion energy : 581.692043015403 GETLAB: AO-labels ----------------- * Large components: 70 1 L Mn 1 s 2 L Mn 1 px 3 L Mn 1 py 4 L Mn 1 pz 5 L Mn 1 dxx 6 L Mn 1 dxy 7 L Mn 1 dxz 8 L Mn 1 dyy 9 L Mn 1 dyz 10 L Mn 1 dzz 11 L OH 1 s 12 L OH 2 s 13 L OH 3 s 14 L OH 4 s 15 L OH 1 px 16 L OH 1 py 17 L OH 1 pz 18 L OH 2 px 19 L OH 2 py 20 L OH 2 pz 21 L OH 3 px 22 L OH 3 py 23 L OH 3 pz 24 L OH 4 px 25 L OH 4 py 26 L OH 4 pz 27 L OH 1 dxx 28 L OH 1 dxy 29 L OH 1 dxz 30 L OH 1 dyy 31 L OH 1 dyz 32 L OH 1 dzz 33 L OH 2 dxx 34 L OH 2 dxy 35 L OH 2 dxz 36 L OH 2 dyy 37 L OH 2 dyz 38 L OH 2 dzz 39 L OH 3 dxx 40 L OH 3 dxy 41 L OH 3 dxz 42 L OH 3 dyy 43 L OH 3 dyz 44 L OH 3 dzz 45 L OH 4 dxx 46 L OH 4 dxy 47 L OH 4 dxz 48 L OH 4 dyy 49 L OH 4 dyz 50 L OH 4 dzz 51 L OV 1 s 52 L OV 2 s 53 L OV 1 px 54 L OV 1 py 55 L OV 1 pz 56 L OV 2 px 57 L OV 2 py 58 L OV 2 pz 59 L OV 1 dxx 60 L OV 1 dxy 61 L OV 1 dxz 62 L OV 1 dyy 63 L OV 1 dyz 64 L OV 1 dzz 65 L OV 2 dxx 66 L OV 2 dxy 67 L OV 2 dxz 68 L OV 2 dyy 69 L OV 2 dyz 70 L OV 2 dzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 70 1 L Ag Mn s 2 L Ag Mn dxx 3 L Ag Mn dyy 4 L Ag Mn dzz 5 L Ag OH s 6 L Ag OH px 7 L Ag OH py 8 L Ag OH dxx 9 L Ag OH dxy 10 L Ag OH dyy 11 L Ag OH dzz 12 L Ag OV s 13 L Ag OV pz 14 L Ag OV dxx 15 L Ag OV dyy 16 L Ag OV dzz 17 L B3uMn px 18 L B3uOH s 19 L B3uOH px 20 L B3uOH py 21 L B3uOH dxx 22 L B3uOH dxy 23 L B3uOH dyy 24 L B3uOH dzz 25 L B3uOV px 26 L B3uOV dxz 27 L B2uMn py 28 L B2uOH s 29 L B2uOH px 30 L B2uOH py 31 L B2uOH dxx 32 L B2uOH dxy 33 L B2uOH dyy 34 L B2uOH dzz 35 L B2uOV py 36 L B2uOV dyz 37 L B1gMn dxy 38 L B1gOH s 39 L B1gOH px 40 L B1gOH py 41 L B1gOH dxx 42 L B1gOH dxy 43 L B1gOH dyy 44 L B1gOH dzz 45 L B1gOV dxy 46 L B1uMn pz 47 L B1uOH pz 48 L B1uOH dxz 49 L B1uOH dyz 50 L B1uOV s 51 L B1uOV pz 52 L B1uOV dxx 53 L B1uOV dyy 54 L B1uOV dzz 55 L B2gMn dxz 56 L B2gOH pz 57 L B2gOH dxz 58 L B2gOH dyz 59 L B2gOV px 60 L B2gOV dxz 61 L B3gMn dyz 62 L B3gOH pz 63 L B3gOH dxz 64 L B3gOH dyz 65 L B3gOV py 66 L B3gOV dyz 67 L Au OH pz 68 L Au OH dxz 69 L Au OH dyz 70 L Au OV dxy * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 81 37 37 32 33 21 21 7 Number of large orbitals in each symmetry: 81 37 37 32 33 21 21 7 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 14 functions: Mn s 10 functions: Mn dxx 10 functions: Mn dyy 10 functions: Mn dzz 9 functions: OH s 1+2+3+4 4 functions: OH px 1-2+3-4 4 functions: OH py 1+2-3-4 1 functions: OH dxx 1+2+3+4 1 functions: OH dxy 1-2-3+4 1 functions: OH dyy 1+2+3+4 1 functions: OH dzz 1+2+3+4 9 functions: OV s 1+2 4 functions: OV pz 1-2 1 functions: OV dxx 1+2 1 functions: OV dyy 1+2 1 functions: OV dzz 1+2 Symmetry B3u( 2) 11 functions: Mn px 9 functions: OH s 1-2+3-4 4 functions: OH px 1+2+3+4 4 functions: OH py 1-2-3+4 1 functions: OH dxx 1-2+3-4 1 functions: OH dxy 1+2-3-4 1 functions: OH dyy 1-2+3-4 1 functions: OH dzz 1-2+3-4 4 functions: OV px 1+2 1 functions: OV dxz 1-2 Symmetry B2u( 3) 11 functions: Mn py 9 functions: OH s 1+2-3-4 4 functions: OH px 1-2-3+4 4 functions: OH py 1+2+3+4 1 functions: OH dxx 1+2-3-4 1 functions: OH dxy 1-2+3-4 1 functions: OH dyy 1+2-3-4 1 functions: OH dzz 1+2-3-4 4 functions: OV py 1+2 1 functions: OV dyz 1-2 Symmetry B1g( 4) 10 functions: Mn dxy 9 functions: OH s 1-2-3+4 4 functions: OH px 1+2-3-4 4 functions: OH py 1-2+3-4 1 functions: OH dxx 1-2-3+4 1 functions: OH dxy 1+2+3+4 1 functions: OH dyy 1-2-3+4 1 functions: OH dzz 1-2-3+4 1 functions: OV dxy 1+2 Symmetry B1u( 5) 11 functions: Mn pz 4 functions: OH pz 1+2+3+4 1 functions: OH dxz 1-2+3-4 1 functions: OH dyz 1+2-3-4 9 functions: OV s 1-2 4 functions: OV pz 1+2 1 functions: OV dxx 1-2 1 functions: OV dyy 1-2 1 functions: OV dzz 1-2 Symmetry B2g( 6) 10 functions: Mn dxz 4 functions: OH pz 1-2+3-4 1 functions: OH dxz 1+2+3+4 1 functions: OH dyz 1-2-3+4 4 functions: OV px 1-2 1 functions: OV dxz 1+2 Symmetry B3g( 7) 10 functions: Mn dyz 4 functions: OH pz 1+2-3-4 1 functions: OH dxz 1-2-3+4 1 functions: OH dyz 1+2+3+4 4 functions: OV py 1-2 1 functions: OV dyz 1+2 Symmetry Au ( 8) 4 functions: OH pz 1-2-3+4 1 functions: OH dxz 1+2-3-4 1 functions: OH dyz 1-2+3-4 1 functions: OV dxy 1-2 *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== ...no reading under "*AMFI ", thus default settings * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * All AMFI mean-field summations are on neutral individual atoms. * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): HF RESOLVE Wave function jobs in execution order (expanded): * Hartree-Fock calculation * Followed by resolution of open-shell states =========================================================================== SCFINP: Set-up for Hartree-Fock calculation: =========================================================================== * Number of fermion irreps: 2 * Open shell SCF calculation using Average-of-Configuration * Shell specifications: Orbitals #electrons irrep 1 irrep 2 f a alpha ---------- ------- ------- ------- ------- ------- Closed shell 78 18 21 1.0000 1.0000 0.0000 Open shell no. 1 5.00 5 0 0.5000 0.8889 0.2222 ---------------------------------------------------------------------------- Total 83.00 23 21 f is the fraction occupation; a and alpha open shell coupling coefficients. * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:5.000D-09 Allowed convergence:1.000D-07 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Level shift for open-shell 1 activated : 0.200 * Maximum number of SCF iterations : 10 * No quadratic convergent Hartree-Fock * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> accepted user's setting through .INTFLG * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. =========================================================================== RESINP: Set-up for resolution of open-shell states: =========================================================================== * General print level : 1 * 4-index transformation follows scheme : 4 - write (rs)-batches of half-transformed integrals (ij|rs) to disk; parallel scheme * No screening. * LS integrals not included. * SS integrals not included. * Gaunt integrals not included. INFO: .ANALYZE ignored because no analysis input **ANALY ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- MnO6 Cluster Uncontracted Based on Wachters w/o diffuse s & w Bert con s Nuclear Gaussian exponent for atom of charge 25.000 : 2.9881373610D+08 Nuclear Gaussian exponent for atom of charge 8.000 : 5.8631436655D+08 Nuclear Gaussian exponent for atom of charge 1.972 : 1.0000000000D+10 Nuclear Gaussian exponent for atom of charge -1.255 : 1.0000000000D+10 Nuclear Gaussian exponent for atom of charge 2.254 : 1.0000000000D+10 Nuclear Gaussian exponent for atom of charge -4.693 : 1.0000000000D+10 Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Point group: D2h * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B3u k B2u j B1g i B1u i B2g j B3g k Au 1 QM-QM nuclear repulsion energy : 437.870954272490 QM-pc interaction energy : 143.821088742913 pc-pc interaction energy : -14.747362273008 Total interaction energy : 566.944680742395 Atoms and basis sets -------------------- Number of atom types: 7 Total number of atoms: 51 label atoms charge prim cont basis ---------------------------------------------------------------------- Mn 1 25 107 107 L - [14s11p10d|14s11p10d] OV 6 8 27 27 L - [9s4p1d|9s4p1d] PC1C 12 2 0 0 L - No large component basis functions attached PC2B 8 -1 0 0 L - No large component basis functions attached PC3B 6 2 0 0 L - No large component basis functions attached PC4C 12 0 0 0 L - No large component basis functions attached PC5B 6 -5 0 0 L - No large component basis functions attached ---------------------------------------------------------------------- 269 269 L - large components 657 657 S - small components ---------------------------------------------------------------------- total: 51 71 926 926 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 2 3 4 5 6 7 Basis set typed explicitly in input file Cartesian Coordinates --------------------- Total number of coordinates:153 1 Mn x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 4 OH 1 x 2.9698484810 5 y 2.9698484810 6 z 0.0000000000 7 OH 2 x -2.9698484810 8 y 2.9698484810 9 z 0.0000000000 10 OH 3 x 2.9698484810 11 y -2.9698484810 12 z 0.0000000000 13 OH 4 x -2.9698484810 14 y -2.9698484810 15 z 0.0000000000 16 OV 1 x 0.0000000000 17 y 0.0000000000 18 z 4.2000000000 19 OV 2 x 0.0000000000 20 y 0.0000000000 21 z -4.2000000000 22 PC1A 1 x 0.0000000000 23 y 5.9396969620 24 z 0.0000000000 25 PC1A 2 x 0.0000000000 26 y -5.9396969620 27 z 0.0000000000 28 PC1B 1 x 5.9396969620 29 y 0.0000000000 30 z 0.0000000000 31 PC1B 2 x -5.9396969620 32 y 0.0000000000 33 z 0.0000000000 34 PC1C 1 x 2.9698484810 35 y 2.9698484810 36 z 4.2000000000 37 PC1C 2 x -2.9698484810 38 y 2.9698484810 39 z 4.2000000000 40 PC1C 3 x 2.9698484810 41 y -2.9698484810 42 z 4.2000000000 43 PC1C 4 x -2.9698484810 44 y -2.9698484810 45 z 4.2000000000 46 PC1C 5 x 2.9698484810 47 y 2.9698484810 48 z -4.2000000000 49 PC1C 6 x -2.9698484810 50 y 2.9698484810 51 z -4.2000000000 52 PC1C 7 x 2.9698484810 53 y -2.9698484810 54 z -4.2000000000 55 PC1C 8 x -2.9698484810 56 y -2.9698484810 57 z -4.2000000000 58 PC2A 1 x 0.0000000000 59 y 5.9396969620 60 z 4.2000000000 61 PC2A 2 x 0.0000000000 62 y -5.9396969620 63 z 4.2000000000 64 PC2A 3 x 0.0000000000 65 y 5.9396969620 66 z -4.2000000000 67 PC2A 4 x 0.0000000000 68 y -5.9396969620 69 z -4.2000000000 70 PC2B 1 x 5.9396969620 71 y 0.0000000000 72 z 4.2000000000 73 PC2B 2 x -5.9396969620 74 y 0.0000000000 75 z 4.2000000000 76 PC2B 3 x 5.9396969620 77 y 0.0000000000 78 z -4.2000000000 79 PC2B 4 x -5.9396969620 80 y 0.0000000000 81 z -4.2000000000 82 PC3A 1 x 5.9396969620 83 y 5.9396969620 84 z 0.0000000000 85 PC3A 2 x -5.9396969620 86 y 5.9396969620 87 z 0.0000000000 88 PC3A 3 x 5.9396969620 89 y -5.9396969620 90 z 0.0000000000 91 PC3A 4 x -5.9396969620 92 y -5.9396969620 93 z 0.0000000000 94 PC3B 1 x 0.0000000000 95 y 0.0000000000 96 z 8.4000000000 97 PC3B 2 x 0.0000000000 98 y 0.0000000000 99 z -8.4000000000 100 PC4A 1 x 5.9396969620 101 y 5.9396969620 102 z 8.4000000000 103 PC4A 2 x -5.9396969620 104 y 5.9396969620 105 z 8.4000000000 106 PC4A 3 x 5.9396969620 107 y -5.9396969620 108 z 8.4000000000 109 PC4A 4 x -5.9396969620 110 y -5.9396969620 111 z 8.4000000000 112 PC4A 5 x 5.9396969620 113 y 5.9396969620 114 z -8.4000000000 115 PC4A 6 x -5.9396969620 116 y 5.9396969620 117 z -8.4000000000 118 PC4A 7 x 5.9396969620 119 y -5.9396969620 120 z -8.4000000000 121 PC4A 8 x -5.9396969620 122 y -5.9396969620 123 z -8.4000000000 124 PC4B 1 x 0.0000000000 125 y 11.8793939240 126 z 0.0000000000 127 PC4B 2 x 0.0000000000 128 y -11.8793939240 129 z 0.0000000000 130 PC4C 1 x 11.8793939240 131 y 0.0000000000 132 z 0.0000000000 133 PC4C 2 x -11.8793939240 134 y 0.0000000000 135 z 0.0000000000 136 PC5A 1 x 0.0000000000 137 y 0.0000000000 138 z 12.6000000000 139 PC5A 2 x 0.0000000000 140 y 0.0000000000 141 z -12.6000000000 142 PC5B 1 x 8.9095454430 143 y 8.9095454430 144 z 0.0000000000 145 PC5B 2 x -8.9095454430 146 y 8.9095454430 147 z 0.0000000000 148 PC5B 3 x 8.9095454430 149 y -8.9095454430 150 z 0.0000000000 151 PC5B 4 x -8.9095454430 152 y -8.9095454430 153 z 0.0000000000 Cartesian coordinates xyz format (angstrom) ------------------------------------------- 51 Mn 0.0000000000 0.0000000000 0.0000000000 OH 1.5715761282 1.5715761282 0.0000000000 OH -1.5715761282 1.5715761282 0.0000000000 OH 1.5715761282 -1.5715761282 0.0000000000 OH -1.5715761282 -1.5715761282 0.0000000000 OV 0.0000000000 0.0000000000 2.2225442749 OV 0.0000000000 0.0000000000 -2.2225442749 PC1A 0.0000000000 3.1431522565 0.0000000000 PC1A 0.0000000000 -3.1431522565 0.0000000000 PC1B 3.1431522565 0.0000000000 0.0000000000 PC1B -3.1431522565 0.0000000000 0.0000000000 PC1C 1.5715761282 1.5715761282 2.2225442749 PC1C -1.5715761282 1.5715761282 2.2225442749 PC1C 1.5715761282 -1.5715761282 2.2225442749 PC1C -1.5715761282 -1.5715761282 2.2225442749 PC1C 1.5715761282 1.5715761282 -2.2225442749 PC1C -1.5715761282 1.5715761282 -2.2225442749 PC1C 1.5715761282 -1.5715761282 -2.2225442749 PC1C -1.5715761282 -1.5715761282 -2.2225442749 PC2A 0.0000000000 3.1431522565 2.2225442749 PC2A 0.0000000000 -3.1431522565 2.2225442749 PC2A 0.0000000000 3.1431522565 -2.2225442749 PC2A 0.0000000000 -3.1431522565 -2.2225442749 PC2B 3.1431522565 0.0000000000 2.2225442749 PC2B -3.1431522565 0.0000000000 2.2225442749 PC2B 3.1431522565 0.0000000000 -2.2225442749 PC2B -3.1431522565 0.0000000000 -2.2225442749 PC3A 3.1431522565 3.1431522565 0.0000000000 PC3A -3.1431522565 3.1431522565 0.0000000000 PC3A 3.1431522565 -3.1431522565 0.0000000000 PC3A -3.1431522565 -3.1431522565 0.0000000000 PC3B 0.0000000000 0.0000000000 4.4450885497 PC3B 0.0000000000 0.0000000000 -4.4450885497 PC4A 3.1431522565 3.1431522565 4.4450885497 PC4A -3.1431522565 3.1431522565 4.4450885497 PC4A 3.1431522565 -3.1431522565 4.4450885497 PC4A -3.1431522565 -3.1431522565 4.4450885497 PC4A 3.1431522565 3.1431522565 -4.4450885497 PC4A -3.1431522565 3.1431522565 -4.4450885497 PC4A 3.1431522565 -3.1431522565 -4.4450885497 PC4A -3.1431522565 -3.1431522565 -4.4450885497 PC4B 0.0000000000 6.2863045130 0.0000000000 PC4B 0.0000000000 -6.2863045130 0.0000000000 PC4C 6.2863045130 0.0000000000 0.0000000000 PC4C -6.2863045130 0.0000000000 0.0000000000 PC5A 0.0000000000 0.0000000000 6.6676328246 PC5A 0.0000000000 0.0000000000 -6.6676328246 PC5B 4.7147283847 4.7147283847 0.0000000000 PC5B -4.7147283847 4.7147283847 0.0000000000 PC5B 4.7147283847 -4.7147283847 0.0000000000 PC5B -4.7147283847 -4.7147283847 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 23 23 23 18 21 17 17 11 Symmetry 1 1 OH x [ 4 - 7 + 10 - 13 ]/4 2 OH y [ 5 + 8 - 11 - 14 ]/4 3 OV z [ 18 - 21 ]/2 4 PC1A y [ 23 - 26 ]/2 5 PC1B x [ 28 - 31 ]/2 6 PC1C x [ 34 - 37 + 40 - 43 + 46 - 49 + 52 - 55 ]/8 7 PC1C y [ 35 + 38 - 41 - 44 + 47 + 50 - 53 - 56 ]/8 8 PC1C z [ 36 + 39 + 42 + 45 - 48 - 51 - 54 - 57 ]/8 9 PC2A y [ 59 - 62 + 65 - 68 ]/4 10 PC2A z [ 60 + 63 - 66 - 69 ]/4 11 PC2B x [ 70 - 73 + 76 - 79 ]/4 12 PC2B z [ 72 + 75 - 78 - 81 ]/4 13 PC3A x [ 82 - 85 + 88 - 91 ]/4 14 PC3A y [ 83 + 86 - 89 - 92 ]/4 15 PC3B z [ 96 - 99 ]/2 16 PC4A x [100 -103 +106 -109 +112 -115 +118 -121 ]/8 17 PC4A y [101 +104 -107 -110 +113 +116 -119 -122 ]/8 18 PC4A z [102 +105 +108 +111 -114 -117 -120 -123 ]/8 19 PC4B y [125 -128 ]/2 20 PC4C x [130 -133 ]/2 21 PC5A z [138 -141 ]/2 22 PC5B x [142 -145 +148 -151 ]/4 23 PC5B y [143 +146 -149 -152 ]/4 Symmetry 2 24 Mn x 1 25 OH x [ 4 + 7 + 10 + 13 ]/4 26 OH y [ 5 - 8 - 11 + 14 ]/4 27 OV x [ 16 + 19 ]/2 28 PC1A x [ 22 + 25 ]/2 29 PC1B x [ 28 + 31 ]/2 30 PC1C x [ 34 + 37 + 40 + 43 + 46 + 49 + 52 + 55 ]/8 31 PC1C y [ 35 - 38 - 41 + 44 + 47 - 50 - 53 + 56 ]/8 32 PC1C z [ 36 - 39 + 42 - 45 - 48 + 51 - 54 + 57 ]/8 33 PC2A x [ 58 + 61 + 64 + 67 ]/4 34 PC2B x [ 70 + 73 + 76 + 79 ]/4 35 PC2B z [ 72 - 75 - 78 + 81 ]/4 36 PC3A x [ 82 + 85 + 88 + 91 ]/4 37 PC3A y [ 83 - 86 - 89 + 92 ]/4 38 PC3B x [ 94 + 97 ]/2 39 PC4A x [100 +103 +106 +109 +112 +115 +118 +121 ]/8 40 PC4A y [101 -104 -107 +110 +113 -116 -119 +122 ]/8 41 PC4A z [102 -105 +108 -111 -114 +117 -120 +123 ]/8 42 PC4B x [124 +127 ]/2 43 PC4C x [130 +133 ]/2 44 PC5A x [136 +139 ]/2 45 PC5B x [142 +145 +148 +151 ]/4 46 PC5B y [143 -146 -149 +152 ]/4 Symmetry 3 47 Mn y 2 48 OH x [ 4 - 7 - 10 + 13 ]/4 49 OH y [ 5 + 8 + 11 + 14 ]/4 50 OV y [ 17 + 20 ]/2 51 PC1A y [ 23 + 26 ]/2 52 PC1B y [ 29 + 32 ]/2 53 PC1C x [ 34 - 37 - 40 + 43 + 46 - 49 - 52 + 55 ]/8 54 PC1C y [ 35 + 38 + 41 + 44 + 47 + 50 + 53 + 56 ]/8 55 PC1C z [ 36 + 39 - 42 - 45 - 48 - 51 + 54 + 57 ]/8 56 PC2A y [ 59 + 62 + 65 + 68 ]/4 57 PC2A z [ 60 - 63 - 66 + 69 ]/4 58 PC2B y [ 71 + 74 + 77 + 80 ]/4 59 PC3A x [ 82 - 85 - 88 + 91 ]/4 60 PC3A y [ 83 + 86 + 89 + 92 ]/4 61 PC3B y [ 95 + 98 ]/2 62 PC4A x [100 -103 -106 +109 +112 -115 -118 +121 ]/8 63 PC4A y [101 +104 +107 +110 +113 +116 +119 +122 ]/8 64 PC4A z [102 +105 -108 -111 -114 -117 +120 +123 ]/8 65 PC4B y [125 +128 ]/2 66 PC4C y [131 +134 ]/2 67 PC5A y [137 +140 ]/2 68 PC5B x [142 -145 -148 +151 ]/4 69 PC5B y [143 +146 +149 +152 ]/4 Symmetry 4 70 OH x [ 4 + 7 - 10 - 13 ]/4 71 OH y [ 5 - 8 + 11 - 14 ]/4 72 PC1A x [ 22 - 25 ]/2 73 PC1B y [ 29 - 32 ]/2 74 PC1C x [ 34 + 37 - 40 - 43 + 46 + 49 - 52 - 55 ]/8 75 PC1C y [ 35 - 38 + 41 - 44 + 47 - 50 + 53 - 56 ]/8 76 PC1C z [ 36 - 39 - 42 + 45 - 48 + 51 + 54 - 57 ]/8 77 PC2A x [ 58 - 61 + 64 - 67 ]/4 78 PC2B y [ 71 - 74 + 77 - 80 ]/4 79 PC3A x [ 82 + 85 - 88 - 91 ]/4 80 PC3A y [ 83 - 86 + 89 - 92 ]/4 81 PC4A x [100 +103 -106 -109 +112 +115 -118 -121 ]/8 82 PC4A y [101 -104 +107 -110 +113 -116 +119 -122 ]/8 83 PC4A z [102 -105 -108 +111 -114 +117 +120 -123 ]/8 84 PC4B x [124 -127 ]/2 85 PC4C y [131 -134 ]/2 86 PC5B x [142 +145 -148 -151 ]/4 87 PC5B y [143 -146 +149 -152 ]/4 Symmetry 5 88 Mn z 3 89 OH z [ 6 + 9 + 12 + 15 ]/4 90 OV z [ 18 + 21 ]/2 91 PC1A z [ 24 + 27 ]/2 92 PC1B z [ 30 + 33 ]/2 93 PC1C x [ 34 - 37 + 40 - 43 - 46 + 49 - 52 + 55 ]/8 94 PC1C y [ 35 + 38 - 41 - 44 - 47 - 50 + 53 + 56 ]/8 95 PC1C z [ 36 + 39 + 42 + 45 + 48 + 51 + 54 + 57 ]/8 96 PC2A y [ 59 - 62 - 65 + 68 ]/4 97 PC2A z [ 60 + 63 + 66 + 69 ]/4 98 PC2B x [ 70 - 73 - 76 + 79 ]/4 99 PC2B z [ 72 + 75 + 78 + 81 ]/4 100 PC3A z [ 84 + 87 + 90 + 93 ]/4 101 PC3B z [ 96 + 99 ]/2 102 PC4A x [100 -103 +106 -109 -112 +115 -118 +121 ]/8 103 PC4A y [101 +104 -107 -110 -113 -116 +119 +122 ]/8 104 PC4A z [102 +105 +108 +111 +114 +117 +120 +123 ]/8 105 PC4B z [126 +129 ]/2 106 PC4C z [132 +135 ]/2 107 PC5A z [138 +141 ]/2 108 PC5B z [144 +147 +150 +153 ]/4 Symmetry 6 109 OH z [ 6 - 9 + 12 - 15 ]/4 110 OV x [ 16 - 19 ]/2 111 PC1B z [ 30 - 33 ]/2 112 PC1C x [ 34 + 37 + 40 + 43 - 46 - 49 - 52 - 55 ]/8 113 PC1C y [ 35 - 38 - 41 + 44 - 47 + 50 + 53 - 56 ]/8 114 PC1C z [ 36 - 39 + 42 - 45 + 48 - 51 + 54 - 57 ]/8 115 PC2A x [ 58 + 61 - 64 - 67 ]/4 116 PC2B x [ 70 + 73 - 76 - 79 ]/4 117 PC2B z [ 72 - 75 + 78 - 81 ]/4 118 PC3A z [ 84 - 87 + 90 - 93 ]/4 119 PC3B x [ 94 - 97 ]/2 120 PC4A x [100 +103 +106 +109 -112 -115 -118 -121 ]/8 121 PC4A y [101 -104 -107 +110 -113 +116 +119 -122 ]/8 122 PC4A z [102 -105 +108 -111 +114 -117 +120 -123 ]/8 123 PC4C z [132 -135 ]/2 124 PC5A x [136 -139 ]/2 125 PC5B z [144 -147 +150 -153 ]/4 Symmetry 7 126 OH z [ 6 + 9 - 12 - 15 ]/4 127 OV y [ 17 - 20 ]/2 128 PC1A z [ 24 - 27 ]/2 129 PC1C x [ 34 - 37 - 40 + 43 - 46 + 49 + 52 - 55 ]/8 130 PC1C y [ 35 + 38 + 41 + 44 - 47 - 50 - 53 - 56 ]/8 131 PC1C z [ 36 + 39 - 42 - 45 + 48 + 51 - 54 - 57 ]/8 132 PC2A y [ 59 + 62 - 65 - 68 ]/4 133 PC2A z [ 60 - 63 + 66 - 69 ]/4 134 PC2B y [ 71 + 74 - 77 - 80 ]/4 135 PC3A z [ 84 + 87 - 90 - 93 ]/4 136 PC3B y [ 95 - 98 ]/2 137 PC4A x [100 -103 -106 +109 -112 +115 +118 -121 ]/8 138 PC4A y [101 +104 +107 +110 -113 -116 -119 -122 ]/8 139 PC4A z [102 +105 -108 -111 +114 +117 -120 -123 ]/8 140 PC4B z [126 -129 ]/2 141 PC5A y [137 -140 ]/2 142 PC5B z [144 +147 -150 -153 ]/4 Symmetry 8 143 OH z [ 6 - 9 - 12 + 15 ]/4 144 PC1C x [ 34 + 37 - 40 - 43 - 46 - 49 + 52 + 55 ]/8 145 PC1C y [ 35 - 38 + 41 - 44 - 47 + 50 - 53 + 56 ]/8 146 PC1C z [ 36 - 39 - 42 + 45 + 48 - 51 - 54 + 57 ]/8 147 PC2A x [ 58 - 61 - 64 + 67 ]/4 148 PC2B y [ 71 - 74 - 77 + 80 ]/4 149 PC3A z [ 84 - 87 - 90 + 93 ]/4 150 PC4A x [100 +103 -106 -109 -112 -115 +118 +121 ]/8 151 PC4A y [101 -104 +107 -110 -113 +116 -119 +122 ]/8 152 PC4A z [102 -105 -108 +111 +114 -117 -120 +123 ]/8 153 PC5B z [144 -147 -150 +153 ]/4 Interatomic separations (in Angstroms): --------------------------------------- Mn OH 1 OH 2 OH 3 OH 4 OV 1 Mn 0.000000 OH 1 2.222544 0.000000 OH 2 2.222544 3.143152 0.000000 OH 3 2.222544 3.143152 4.445089 0.000000 OH 4 2.222544 4.445089 3.143152 3.143152 0.000000 OV 1 2.222544 3.143152 3.143152 3.143152 3.143152 0.000000 OV 2 2.222544 3.143152 3.143152 3.143152 3.143152 4.445089 PC11 3.143152 2.222544 2.222544 4.969760 4.969760 3.849560 PC12 3.143152 4.969760 4.969760 2.222544 2.222544 3.849560 PC11 3.143152 2.222544 4.969760 2.222544 4.969760 3.849560 PC12 3.143152 4.969760 2.222544 4.969760 2.222544 3.849560 PC11 3.143152 2.222544 3.849560 3.849560 4.969760 2.222544 PC12 3.143152 3.849560 2.222544 4.969760 3.849560 2.222544 PC13 3.143152 3.849560 4.969760 2.222544 3.849560 2.222544 PC14 3.143152 4.969760 3.849560 3.849560 2.222544 2.222544 PC15 3.143152 2.222544 3.849560 3.849560 4.969760 4.969760 PC16 3.143152 3.849560 2.222544 4.969760 3.849560 4.969760 PC17 3.143152 3.849560 4.969760 2.222544 3.849560 4.969760 PC18 3.143152 4.969760 3.849560 3.849560 2.222544 4.969760 PC21 3.849560 3.143152 3.143152 5.444099 5.444099 3.143152 PC22 3.849560 5.444099 5.444099 3.143152 3.143152 3.143152 PC23 3.849560 3.143152 3.143152 5.444099 5.444099 5.444099 PC24 3.849560 5.444099 5.444099 3.143152 3.143152 5.444099 PC21 3.849560 3.143152 5.444099 3.143152 5.444099 3.143152 PC22 3.849560 5.444099 3.143152 5.444099 3.143152 3.143152 PC23 3.849560 3.143152 5.444099 3.143152 5.444099 5.444099 PC24 3.849560 5.444099 3.143152 5.444099 3.143152 5.444099 PC31 4.445089 2.222544 4.969760 4.969760 6.667633 4.969760 PC32 4.445089 4.969760 2.222544 6.667633 4.969760 4.969760 PC33 4.445089 4.969760 6.667633 2.222544 4.969760 4.969760 PC34 4.445089 6.667633 4.969760 4.969760 2.222544 4.969760 PC31 4.445089 4.969760 4.969760 4.969760 4.969760 2.222544 PC32 4.445089 4.969760 4.969760 4.969760 4.969760 6.667633 PC41 6.286305 4.969760 6.667633 6.667633 8.013497 4.969760 PC42 6.286305 6.667633 4.969760 8.013497 6.667633 4.969760 PC43 6.286305 6.667633 8.013497 4.969760 6.667633 4.969760 PC44 6.286305 8.013497 6.667633 6.667633 4.969760 4.969760 PC45 6.286305 4.969760 6.667633 6.667633 8.013497 8.013497 PC46 6.286305 6.667633 4.969760 8.013497 6.667633 8.013497 PC47 6.286305 6.667633 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4.969760 2.222544 4.969760 PC31 5.444099 5.444099 7.028302 3.143152 5.444099 5.444099 PC32 3.143152 7.028302 5.444099 5.444099 3.143152 7.028302 PC33 7.028302 3.143152 5.444099 5.444099 7.028302 3.143152 PC34 5.444099 5.444099 3.143152 7.028302 5.444099 5.444099 PC31 3.143152 3.143152 3.143152 7.028302 7.028302 7.028302 PC32 7.028302 7.028302 7.028302 3.143152 3.143152 3.143152 PC41 5.444099 5.444099 7.028302 7.028302 8.315999 8.315999 PC42 3.143152 7.028302 5.444099 8.315999 7.028302 9.429457 PC43 7.028302 3.143152 5.444099 8.315999 9.429457 7.028302 PC44 5.444099 5.444099 3.143152 9.429457 8.315999 8.315999 PC45 8.315999 8.315999 9.429457 3.143152 5.444099 5.444099 PC46 7.028302 9.429457 8.315999 5.444099 3.143152 7.028302 PC47 9.429457 7.028302 8.315999 5.444099 7.028302 3.143152 PC48 8.315999 8.315999 7.028302 7.028302 5.444099 5.444099 PC41 5.444099 8.315999 8.315999 5.444099 5.444099 8.315999 PC42 8.315999 5.444099 5.444099 8.315999 8.315999 5.444099 PC41 8.315999 5.444099 8.315999 5.444099 8.315999 5.444099 PC42 5.444099 8.315999 5.444099 8.315999 5.444099 8.315999 PC51 4.969760 4.969760 4.969760 9.163785 9.163785 9.163785 PC52 9.163785 9.163785 9.163785 4.969760 4.969760 4.969760 PC51 7.371345 7.371345 9.163785 4.969760 7.371345 7.371345 PC52 4.969760 9.163785 7.371345 7.371345 4.969760 9.163785 PC53 9.163785 4.969760 7.371345 7.371345 9.163785 4.969760 PC54 7.371345 7.371345 4.969760 9.163785 7.371345 7.371345 PC18 PC21 PC22 PC23 PC24 PC21 PC18 0.000000 PC21 6.667633 0.000000 PC22 4.969760 6.286305 0.000000 PC23 4.969760 4.445089 7.699119 0.000000 PC24 2.222544 7.699119 4.445089 6.286305 0.000000 PC21 6.667633 4.445089 4.445089 6.286305 6.286305 0.000000 PC22 4.969760 4.445089 4.445089 6.286305 6.286305 6.286305 PC23 4.969760 6.286305 6.286305 4.445089 4.445089 4.445089 PC24 2.222544 6.286305 6.286305 4.445089 4.445089 7.699119 PC31 7.028302 3.849560 7.371345 3.849560 7.371345 3.849560 PC32 5.444099 3.849560 7.371345 3.849560 7.371345 7.371345 PC33 5.444099 7.371345 3.849560 7.371345 3.849560 3.849560 PC34 3.143152 7.371345 3.849560 7.371345 3.849560 7.371345 PC31 7.028302 3.849560 3.849560 7.371345 7.371345 3.849560 PC32 3.143152 7.371345 7.371345 3.849560 3.849560 7.371345 PC41 9.429457 3.849560 7.371345 7.371345 9.687846 3.849560 PC42 8.315999 3.849560 7.371345 7.371345 9.687846 7.371345 PC43 8.315999 7.371345 3.849560 9.687846 7.371345 3.849560 PC44 7.028302 7.371345 3.849560 9.687846 7.371345 7.371345 PC45 7.028302 7.371345 9.687846 3.849560 7.371345 7.371345 PC46 5.444099 7.371345 9.687846 3.849560 7.371345 9.687846 PC47 5.444099 9.687846 7.371345 7.371345 3.849560 7.371345 PC48 3.143152 9.687846 7.371345 7.371345 3.849560 9.687846 PC41 8.315999 3.849560 9.687846 3.849560 9.687846 7.371345 PC42 5.444099 9.687846 3.849560 9.687846 3.849560 7.371345 PC41 8.315999 7.371345 7.371345 7.371345 7.371345 3.849560 PC42 5.444099 7.371345 7.371345 7.371345 7.371345 9.687846 PC51 9.163785 5.444099 5.444099 9.429457 9.429457 5.444099 PC52 4.969760 9.429457 9.429457 5.444099 5.444099 9.429457 PC51 9.163785 5.444099 9.429457 5.444099 9.429457 5.444099 PC52 7.371345 5.444099 9.429457 5.444099 9.429457 9.429457 PC53 7.371345 9.429457 5.444099 9.429457 5.444099 5.444099 PC54 4.969760 9.429457 5.444099 9.429457 5.444099 9.429457 PC22 PC23 PC24 PC31 PC32 PC33 PC22 0.000000 PC23 7.699119 0.000000 PC24 4.445089 6.286305 0.000000 PC31 7.371345 3.849560 7.371345 0.000000 PC32 3.849560 7.371345 3.849560 6.286305 0.000000 PC33 7.371345 3.849560 7.371345 6.286305 8.890177 0.000000 PC34 3.849560 7.371345 3.849560 8.890177 6.286305 6.286305 PC31 3.849560 7.371345 7.371345 6.286305 6.286305 6.286305 PC32 7.371345 3.849560 3.849560 6.286305 6.286305 6.286305 PC41 7.371345 7.371345 9.687846 4.445089 7.699119 7.699119 PC42 3.849560 9.687846 7.371345 7.699119 4.445089 9.939520 PC43 7.371345 7.371345 9.687846 7.699119 9.939520 4.445089 PC44 3.849560 9.687846 7.371345 9.939520 7.699119 7.699119 PC45 9.687846 3.849560 7.371345 4.445089 7.699119 7.699119 PC46 7.371345 7.371345 3.849560 7.699119 4.445089 9.939520 PC47 9.687846 3.849560 7.371345 7.699119 9.939520 4.445089 PC48 7.371345 7.371345 3.849560 9.939520 7.699119 7.699119 PC41 7.371345 7.371345 7.371345 4.445089 4.445089 9.939520 PC42 7.371345 7.371345 7.371345 9.939520 9.939520 4.445089 PC41 9.687846 3.849560 9.687846 4.445089 9.939520 4.445089 PC42 3.849560 9.687846 3.849560 9.939520 4.445089 9.939520 PC51 5.444099 9.429457 9.429457 8.013497 8.013497 8.013497 PC52 9.429457 5.444099 5.444099 8.013497 8.013497 8.013497 PC51 9.429457 5.444099 9.429457 2.222544 8.013497 8.013497 PC52 5.444099 9.429457 5.444099 8.013497 2.222544 11.112721 PC53 9.429457 5.444099 9.429457 8.013497 11.112721 2.222544 PC54 5.444099 9.429457 5.444099 11.112721 8.013497 8.013497 PC34 PC31 PC32 PC41 PC42 PC43 PC34 0.000000 PC31 6.286305 0.000000 PC32 6.286305 8.890177 0.000000 PC41 9.939520 4.445089 9.939520 0.000000 PC42 7.699119 4.445089 9.939520 6.286305 0.000000 PC43 7.699119 4.445089 9.939520 6.286305 8.890177 0.000000 PC44 4.445089 4.445089 9.939520 8.890177 6.286305 6.286305 PC45 9.939520 9.939520 4.445089 8.890177 10.888199 10.888199 PC46 7.699119 9.939520 4.445089 10.888199 8.890177 12.572609 PC47 7.699119 9.939520 4.445089 10.888199 12.572609 8.890177 PC48 4.445089 9.939520 4.445089 12.572609 10.888199 10.888199 PC41 9.939520 7.699119 7.699119 6.286305 6.286305 10.888199 PC42 4.445089 7.699119 7.699119 10.888199 10.888199 6.286305 PC41 9.939520 7.699119 7.699119 6.286305 10.888199 6.286305 PC42 4.445089 7.699119 7.699119 10.888199 6.286305 10.888199 PC51 8.013497 2.222544 11.112721 4.969760 4.969760 4.969760 PC52 8.013497 11.112721 2.222544 11.968767 11.968767 11.968767 PC51 11.112721 8.013497 8.013497 4.969760 9.163785 9.163785 PC52 8.013497 8.013497 8.013497 9.163785 4.969760 11.968767 PC53 8.013497 8.013497 8.013497 9.163785 11.968767 4.969760 PC54 2.222544 8.013497 8.013497 11.968767 9.163785 9.163785 PC44 PC45 PC46 PC47 PC48 PC41 PC44 0.000000 PC45 12.572609 0.000000 PC46 10.888199 6.286305 0.000000 PC47 10.888199 6.286305 8.890177 0.000000 PC48 8.890177 8.890177 6.286305 6.286305 0.000000 PC41 10.888199 6.286305 6.286305 10.888199 10.888199 0.000000 PC42 6.286305 10.888199 10.888199 6.286305 6.286305 12.572609 PC41 10.888199 6.286305 10.888199 6.286305 10.888199 8.890177 PC42 6.286305 10.888199 6.286305 10.888199 6.286305 8.890177 PC51 4.969760 11.968767 11.968767 11.968767 11.968767 9.163785 PC52 11.968767 4.969760 4.969760 4.969760 4.969760 9.163785 PC51 11.968767 4.969760 9.163785 9.163785 11.968767 4.969760 PC52 9.163785 9.163785 4.969760 11.968767 9.163785 4.969760 PC53 9.163785 9.163785 11.968767 4.969760 9.163785 11.968767 PC54 4.969760 11.968767 9.163785 9.163785 4.969760 11.968767 PC42 PC41 PC42 PC51 PC52 PC51 PC42 0.000000 PC41 8.890177 0.000000 PC42 8.890177 12.572609 0.000000 PC51 9.163785 9.163785 9.163785 0.000000 PC52 9.163785 9.163785 9.163785 13.335266 0.000000 PC51 11.968767 4.969760 11.968767 9.429457 9.429457 0.000000 PC52 11.968767 11.968767 4.969760 9.429457 9.429457 9.429457 PC53 4.969760 4.969760 11.968767 9.429457 9.429457 9.429457 PC54 4.969760 11.968767 4.969760 9.429457 9.429457 13.335266 PC52 PC53 PC54 PC52 0.000000 PC53 13.335266 0.000000 PC54 9.429457 9.429457 0.000000 RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -1 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 2 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE 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RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR 0 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 25 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 8 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -1 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 2 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER 0 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE RADII FOR ATOMS WITH EITHER/OR ATOMIC NUMBER -5 OR -5 ARE UNAVAILABLE Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: OH 1 Mn 2.222544 bond distance: OH 2 Mn 2.222544 bond distance: OH 3 Mn 2.222544 bond distance: OH 4 Mn 2.222544 bond distance: OV 1 Mn 2.222544 bond distance: OV 2 Mn 2.222544 bond distance: PC11 Mn 3.143152 bond distance: PC11 OH 1 2.222544 bond distance: PC11 OH 2 2.222544 bond distance: PC12 Mn 3.143152 bond distance: PC12 OH 3 2.222544 bond distance: PC12 OH 4 2.222544 bond distance: PC11 Mn 3.143152 bond distance: PC11 OH 1 2.222544 bond distance: PC11 OH 3 2.222544 bond distance: PC11 PC11 4.445089 bond distance: PC11 PC12 4.445089 bond distance: PC12 Mn 3.143152 bond distance: PC12 OH 2 2.222544 bond distance: PC12 OH 4 2.222544 bond distance: PC12 PC11 4.445089 bond distance: PC12 PC12 4.445089 bond distance: PC11 Mn 3.143152 bond distance: PC11 OH 1 2.222544 bond distance: PC11 OV 1 2.222544 bond distance: PC11 PC11 3.143152 bond distance: PC11 PC11 3.143152 bond distance: PC12 Mn 3.143152 bond distance: PC12 OH 2 2.222544 bond distance: PC12 OV 1 2.222544 bond distance: PC12 PC11 3.143152 bond distance: PC12 PC12 3.143152 bond distance: PC12 PC11 3.143152 bond distance: PC13 Mn 3.143152 bond distance: PC13 OH 3 2.222544 bond distance: PC13 OV 1 2.222544 bond distance: PC13 PC12 3.143152 bond distance: PC13 PC11 3.143152 bond distance: PC13 PC11 3.143152 bond distance: PC13 PC12 4.445089 bond distance: PC14 Mn 3.143152 bond distance: PC14 OH 4 2.222544 bond distance: PC14 OV 1 2.222544 bond distance: PC14 PC12 3.143152 bond distance: PC14 PC12 3.143152 bond distance: PC14 PC11 4.445089 bond distance: PC14 PC12 3.143152 bond distance: PC14 PC13 3.143152 bond distance: PC15 Mn 3.143152 bond distance: PC15 OH 1 2.222544 bond distance: PC15 OV 2 2.222544 bond distance: PC15 PC11 3.143152 bond distance: PC15 PC11 3.143152 bond distance: PC15 PC11 4.445089 bond distance: PC16 Mn 3.143152 bond distance: PC16 OH 2 2.222544 bond distance: PC16 OV 2 2.222544 bond distance: PC16 PC11 3.143152 bond distance: PC16 PC12 3.143152 bond distance: PC16 PC12 4.445089 bond distance: PC16 PC15 3.143152 bond distance: PC17 Mn 3.143152 bond distance: PC17 OH 3 2.222544 bond distance: PC17 OV 2 2.222544 bond distance: PC17 PC12 3.143152 bond distance: PC17 PC11 3.143152 bond distance: PC17 PC13 4.445089 bond distance: PC17 PC15 3.143152 bond distance: PC17 PC16 4.445089 bond distance: PC18 Mn 3.143152 bond distance: PC18 OH 4 2.222544 bond distance: PC18 OV 2 2.222544 bond distance: PC18 PC12 3.143152 bond distance: PC18 PC12 3.143152 bond distance: PC18 PC14 4.445089 bond distance: PC18 PC15 4.445089 bond distance: PC18 PC16 3.143152 bond distance: PC18 PC17 3.143152 bond distance: PC31 OH 1 2.222544 bond distance: PC31 PC11 3.143152 bond distance: PC31 PC11 3.143152 bond distance: PC31 PC11 3.143152 bond distance: PC31 PC15 3.143152 bond distance: PC32 OH 2 2.222544 bond distance: PC32 PC11 3.143152 bond distance: PC32 PC12 3.143152 bond distance: PC32 PC12 3.143152 bond distance: PC32 PC16 3.143152 bond distance: PC33 OH 3 2.222544 bond distance: PC33 PC12 3.143152 bond distance: PC33 PC11 3.143152 bond distance: PC33 PC13 3.143152 bond distance: PC33 PC17 3.143152 bond distance: PC34 OH 4 2.222544 bond distance: PC34 PC12 3.143152 bond distance: PC34 PC12 3.143152 bond distance: PC34 PC14 3.143152 bond distance: PC34 PC18 3.143152 bond distance: PC31 OV 1 2.222544 bond distance: PC31 PC11 3.143152 bond distance: PC31 PC12 3.143152 bond distance: PC31 PC13 3.143152 bond distance: PC31 PC14 3.143152 bond distance: PC32 OV 2 2.222544 bond distance: PC32 PC15 3.143152 bond distance: PC32 PC16 3.143152 bond distance: PC32 PC17 3.143152 bond distance: PC32 PC18 3.143152 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: OH 2 Mn OH 1 90.000 bond angle: OH 3 Mn OH 1 90.000 bond angle: OH 3 Mn OH 2 180.000 bond angle: OH 4 Mn OH 1 180.000 bond angle: OH 4 Mn OH 2 90.000 bond angle: OH 4 Mn OH 3 90.000 bond angle: OV 1 Mn OH 1 90.000 bond angle: OV 1 Mn OH 2 90.000 bond angle: OV 1 Mn OH 3 90.000 bond angle: OV 1 Mn OH 4 90.000 bond angle: OV 2 Mn OH 1 90.000 bond angle: OV 2 Mn OH 2 90.000 bond angle: OV 2 Mn OH 3 90.000 bond angle: OV 2 Mn OH 4 90.000 bond angle: OV 2 Mn OV 1 180.000 bond angle: PC11 Mn OH 1 45.000 bond angle: PC11 Mn OH 2 45.000 bond angle: PC11 Mn OH 3 135.000 bond angle: PC11 Mn OH 4 135.000 bond angle: PC11 Mn OV 1 90.000 bond angle: PC11 Mn OV 2 90.000 bond angle: PC12 Mn OH 1 135.000 bond angle: PC12 Mn OH 2 135.000 bond angle: PC12 Mn OH 3 45.000 bond angle: PC12 Mn OH 4 45.000 bond angle: PC12 Mn OV 1 90.000 bond angle: PC12 Mn OV 2 90.000 bond angle: PC12 Mn PC11 180.000 bond angle: PC11 Mn OH 1 45.000 bond angle: PC11 Mn OH 2 135.000 bond angle: PC11 Mn OH 3 45.000 bond angle: PC11 Mn OH 4 135.000 bond angle: PC11 Mn OV 1 90.000 bond angle: PC11 Mn OV 2 90.000 bond angle: PC11 Mn PC11 90.000 bond angle: PC11 Mn PC12 90.000 bond angle: PC12 Mn OH 1 135.000 bond angle: PC12 Mn OH 2 45.000 bond angle: PC12 Mn OH 3 135.000 bond angle: PC12 Mn OH 4 45.000 bond angle: PC12 Mn OV 1 90.000 bond angle: PC12 Mn OV 2 90.000 bond angle: PC12 Mn PC11 90.000 bond angle: PC12 Mn PC12 90.000 bond angle: PC12 Mn PC11 180.000 bond angle: PC11 Mn OH 1 45.000 bond angle: PC11 Mn OH 2 90.000 bond angle: PC11 Mn OH 3 90.000 bond angle: PC11 Mn OH 4 135.000 bond angle: PC11 Mn OV 1 45.000 bond angle: PC11 Mn OV 2 135.000 bond angle: PC11 Mn PC11 60.000 bond angle: PC11 Mn PC12 120.000 bond angle: PC11 Mn PC11 60.000 bond angle: PC11 Mn PC12 120.000 bond angle: PC12 Mn OH 1 90.000 bond angle: PC12 Mn OH 2 45.000 bond angle: PC12 Mn OH 3 135.000 bond angle: PC12 Mn OH 4 90.000 bond angle: PC12 Mn OV 1 45.000 bond angle: PC12 Mn OV 2 135.000 bond angle: PC12 Mn PC11 60.000 bond angle: PC12 Mn PC12 120.000 bond angle: PC12 Mn PC11 120.000 bond angle: PC12 Mn PC12 60.000 bond angle: PC12 Mn PC11 60.000 bond angle: PC13 Mn OH 1 90.000 bond angle: PC13 Mn OH 2 135.000 bond angle: PC13 Mn OH 3 45.000 bond angle: PC13 Mn OH 4 90.000 bond angle: PC13 Mn OV 1 45.000 bond angle: PC13 Mn OV 2 135.000 bond angle: PC13 Mn PC11 120.000 bond angle: PC13 Mn PC12 60.000 bond angle: PC13 Mn PC11 60.000 bond angle: PC13 Mn PC12 120.000 bond angle: PC13 Mn PC11 60.000 bond angle: PC13 Mn PC12 90.000 bond angle: PC14 Mn OH 1 135.000 bond angle: PC14 Mn OH 2 90.000 bond angle: PC14 Mn OH 3 90.000 bond angle: PC14 Mn OH 4 45.000 bond angle: PC14 Mn OV 1 45.000 bond angle: PC14 Mn OV 2 135.000 bond angle: PC14 Mn PC11 120.000 bond angle: PC14 Mn PC12 60.000 bond angle: PC14 Mn PC11 120.000 bond angle: PC14 Mn PC12 60.000 bond angle: PC14 Mn PC11 90.000 bond angle: PC14 Mn PC12 60.000 bond angle: PC14 Mn PC13 60.000 bond angle: PC15 Mn OH 1 45.000 bond angle: PC15 Mn OH 2 90.000 bond angle: PC15 Mn OH 3 90.000 bond angle: PC15 Mn OH 4 135.000 bond angle: PC15 Mn OV 1 135.000 bond angle: PC15 Mn OV 2 45.000 bond angle: PC15 Mn PC11 60.000 bond angle: PC15 Mn PC12 120.000 bond angle: PC15 Mn PC11 60.000 bond angle: PC15 Mn PC12 120.000 bond angle: PC15 Mn PC11 90.000 bond angle: PC15 Mn PC12 120.000 bond angle: PC15 Mn PC13 120.000 bond angle: PC15 Mn PC14 180.000 bond angle: PC16 Mn OH 1 90.000 bond angle: PC16 Mn OH 2 45.000 bond angle: PC16 Mn OH 3 135.000 bond angle: PC16 Mn OH 4 90.000 bond angle: PC16 Mn OV 1 135.000 bond angle: PC16 Mn OV 2 45.000 bond angle: PC16 Mn PC11 60.000 bond angle: PC16 Mn PC12 120.000 bond angle: PC16 Mn PC11 120.000 bond angle: PC16 Mn PC12 60.000 bond angle: PC16 Mn PC11 120.000 bond angle: PC16 Mn PC12 90.000 bond angle: PC16 Mn PC13 180.000 bond angle: PC16 Mn PC14 120.000 bond angle: PC16 Mn PC15 60.000 bond angle: PC17 Mn OH 1 90.000 bond angle: PC17 Mn OH 2 135.000 bond angle: PC17 Mn OH 3 45.000 bond angle: PC17 Mn OH 4 90.000 bond angle: PC17 Mn OV 1 135.000 bond angle: PC17 Mn OV 2 45.000 bond angle: PC17 Mn PC11 120.000 bond angle: PC17 Mn PC12 60.000 bond angle: PC17 Mn PC11 60.000 bond angle: PC17 Mn PC12 120.000 bond angle: PC17 Mn PC11 120.000 bond angle: PC17 Mn PC12 180.000 bond angle: PC17 Mn PC13 90.000 bond angle: PC17 Mn PC14 120.000 bond angle: PC17 Mn PC15 60.000 bond angle: PC17 Mn PC16 90.000 bond angle: PC18 Mn OH 1 135.000 bond angle: PC18 Mn OH 2 90.000 bond angle: PC18 Mn OH 3 90.000 bond angle: PC18 Mn OH 4 45.000 bond angle: PC18 Mn OV 1 135.000 bond angle: PC18 Mn OV 2 45.000 bond angle: PC18 Mn PC11 120.000 bond angle: PC18 Mn PC12 60.000 bond angle: PC18 Mn PC11 120.000 bond angle: PC18 Mn PC12 60.000 bond angle: PC18 Mn PC11 180.000 bond angle: PC18 Mn PC12 120.000 bond angle: PC18 Mn PC13 120.000 bond angle: PC18 Mn PC14 90.000 bond angle: PC18 Mn PC15 90.000 bond angle: PC18 Mn PC16 60.000 bond angle: PC18 Mn PC17 60.000 bond angle: PC11 OH 1 Mn 90.000 bond angle: PC11 OH 1 Mn 90.000 bond angle: PC11 OH 1 PC11 180.000 bond angle: PC11 OH 1 Mn 90.000 bond angle: PC11 OH 1 PC11 90.000 bond angle: PC11 OH 1 PC11 90.000 bond angle: PC15 OH 1 Mn 90.000 bond angle: PC15 OH 1 PC11 90.000 bond angle: PC15 OH 1 PC11 90.000 bond angle: PC15 OH 1 PC11 180.000 bond angle: PC31 OH 1 Mn 180.000 bond angle: PC31 OH 1 PC11 90.000 bond angle: PC31 OH 1 PC11 90.000 bond angle: PC31 OH 1 PC11 90.000 bond angle: PC31 OH 1 PC15 90.000 bond angle: PC11 OH 2 Mn 90.000 bond angle: PC12 OH 2 Mn 90.000 bond angle: PC12 OH 2 PC11 180.000 bond angle: PC12 OH 2 Mn 90.000 bond angle: PC12 OH 2 PC11 90.000 bond angle: PC12 OH 2 PC12 90.000 bond angle: PC16 OH 2 Mn 90.000 bond angle: PC16 OH 2 PC11 90.000 bond angle: PC16 OH 2 PC12 90.000 bond angle: PC16 OH 2 PC12 180.000 bond angle: PC32 OH 2 Mn 180.000 bond angle: PC32 OH 2 PC11 90.000 bond angle: PC32 OH 2 PC12 90.000 bond angle: PC32 OH 2 PC12 90.000 bond angle: PC32 OH 2 PC16 90.000 bond angle: PC12 OH 3 Mn 90.000 bond angle: PC11 OH 3 Mn 90.000 bond angle: PC11 OH 3 PC12 180.000 bond angle: PC13 OH 3 Mn 90.000 bond angle: PC13 OH 3 PC12 90.000 bond angle: PC13 OH 3 PC11 90.000 bond angle: PC17 OH 3 Mn 90.000 bond angle: PC17 OH 3 PC12 90.000 bond angle: PC17 OH 3 PC11 90.000 bond angle: PC17 OH 3 PC13 180.000 bond angle: PC33 OH 3 Mn 180.000 bond angle: PC33 OH 3 PC12 90.000 bond angle: PC33 OH 3 PC11 90.000 bond angle: PC33 OH 3 PC13 90.000 bond angle: PC33 OH 3 PC17 90.000 bond angle: PC12 OH 4 Mn 90.000 bond angle: PC12 OH 4 Mn 90.000 bond angle: PC12 OH 4 PC12 180.000 bond angle: PC14 OH 4 Mn 90.000 bond angle: PC14 OH 4 PC12 90.000 bond angle: PC14 OH 4 PC12 90.000 bond angle: PC18 OH 4 Mn 90.000 bond angle: PC18 OH 4 PC12 90.000 bond angle: PC18 OH 4 PC12 90.000 bond angle: PC18 OH 4 PC14 180.000 bond angle: PC34 OH 4 Mn 180.000 bond angle: PC34 OH 4 PC12 90.000 bond angle: PC34 OH 4 PC12 90.000 bond angle: PC34 OH 4 PC14 90.000 bond angle: PC34 OH 4 PC18 90.000 bond angle: PC11 OV 1 Mn 90.000 bond angle: PC12 OV 1 Mn 90.000 bond angle: PC12 OV 1 PC11 90.000 bond angle: PC13 OV 1 Mn 90.000 bond angle: PC13 OV 1 PC11 90.000 bond angle: PC13 OV 1 PC12 180.000 bond angle: PC14 OV 1 Mn 90.000 bond angle: PC14 OV 1 PC11 180.000 bond angle: PC14 OV 1 PC12 90.000 bond angle: PC14 OV 1 PC13 90.000 bond angle: PC31 OV 1 Mn 180.000 bond angle: PC31 OV 1 PC11 90.000 bond angle: PC31 OV 1 PC12 90.000 bond angle: PC31 OV 1 PC13 90.000 bond angle: PC31 OV 1 PC14 90.000 bond angle: PC15 OV 2 Mn 90.000 bond angle: PC16 OV 2 Mn 90.000 bond angle: PC16 OV 2 PC15 90.000 bond angle: PC17 OV 2 Mn 90.000 bond angle: PC17 OV 2 PC15 90.000 bond angle: PC17 OV 2 PC16 180.000 bond angle: PC18 OV 2 Mn 90.000 bond 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45.000 bond angle: PC31 PC14 PC12 60.000 bond angle: PC31 PC14 PC13 60.000 bond angle: PC31 PC14 PC18 135.000 bond angle: PC31 PC14 PC34 180.000 bond angle: OH 1 PC15 Mn 45.000 bond angle: OV 2 PC15 Mn 45.000 bond angle: OV 2 PC15 OH 1 90.000 bond angle: PC11 PC15 Mn 60.000 bond angle: PC11 PC15 OH 1 45.000 bond angle: PC11 PC15 OV 2 90.000 bond angle: PC11 PC15 Mn 60.000 bond angle: PC11 PC15 OH 1 45.000 bond angle: PC11 PC15 OV 2 90.000 bond angle: PC11 PC15 PC11 90.000 bond angle: PC11 PC15 Mn 45.000 bond angle: PC11 PC15 OH 1 0.000 bond angle: PC11 PC15 OV 2 90.000 bond angle: PC11 PC15 PC11 45.000 bond angle: PC11 PC15 PC11 45.000 bond angle: PC16 PC15 Mn 60.000 bond angle: PC16 PC15 OH 1 90.000 bond angle: PC16 PC15 OV 2 45.000 bond angle: PC16 PC15 PC11 60.000 bond angle: PC16 PC15 PC11 120.000 bond angle: PC16 PC15 PC11 90.000 bond angle: PC17 PC15 Mn 60.000 bond angle: PC17 PC15 OH 1 90.000 bond angle: PC17 PC15 OV 2 45.000 bond angle: PC17 PC15 PC11 120.000 bond angle: PC17 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180.000 bond angle: OH 2 PC16 Mn 45.000 bond angle: OV 2 PC16 Mn 45.000 bond angle: OV 2 PC16 OH 2 90.000 bond angle: PC11 PC16 Mn 60.000 bond angle: PC11 PC16 OH 2 45.000 bond angle: PC11 PC16 OV 2 90.000 bond angle: PC12 PC16 Mn 60.000 bond angle: PC12 PC16 OH 2 45.000 bond angle: PC12 PC16 OV 2 90.000 bond angle: PC12 PC16 PC11 90.000 bond angle: PC12 PC16 Mn 45.000 bond angle: PC12 PC16 OH 2 0.000 bond angle: PC12 PC16 OV 2 90.000 bond angle: PC12 PC16 PC11 45.000 bond angle: PC12 PC16 PC12 45.000 bond angle: PC15 PC16 Mn 60.000 bond angle: PC15 PC16 OH 2 90.000 bond angle: PC15 PC16 OV 2 45.000 bond angle: PC15 PC16 PC11 60.000 bond angle: PC15 PC16 PC12 120.000 bond angle: PC15 PC16 PC12 90.000 bond angle: PC17 PC16 Mn 45.000 bond angle: PC17 PC16 OH 2 90.000 bond angle: PC17 PC16 OV 2 0.000 bond angle: PC17 PC16 PC11 90.000 bond angle: PC17 PC16 PC12 90.000 bond angle: PC17 PC16 PC12 90.000 bond angle: PC17 PC16 PC15 45.000 bond angle: PC18 PC16 Mn 60.000 bond angle: PC18 PC16 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bond angle: PC12 PC17 OH 3 45.000 bond angle: PC12 PC17 OV 2 90.000 bond angle: PC11 PC17 Mn 60.000 bond angle: PC11 PC17 OH 3 45.000 bond angle: PC11 PC17 OV 2 90.000 bond angle: PC11 PC17 PC12 90.000 bond angle: PC13 PC17 Mn 45.000 bond angle: PC13 PC17 OH 3 0.000 bond angle: PC13 PC17 OV 2 90.000 bond angle: PC13 PC17 PC12 45.000 bond angle: PC13 PC17 PC11 45.000 bond angle: PC15 PC17 Mn 60.000 bond angle: PC15 PC17 OH 3 90.000 bond angle: PC15 PC17 OV 2 45.000 bond angle: PC15 PC17 PC12 120.000 bond angle: PC15 PC17 PC11 60.000 bond angle: PC15 PC17 PC13 90.000 bond angle: PC16 PC17 Mn 45.000 bond angle: PC16 PC17 OH 3 90.000 bond angle: PC16 PC17 OV 2 0.000 bond angle: PC16 PC17 PC12 90.000 bond angle: PC16 PC17 PC11 90.000 bond angle: PC16 PC17 PC13 90.000 bond angle: PC16 PC17 PC15 45.000 bond angle: PC18 PC17 Mn 60.000 bond angle: PC18 PC17 OH 3 90.000 bond angle: PC18 PC17 OV 2 45.000 bond angle: PC18 PC17 PC12 60.000 bond angle: PC18 PC17 PC11 120.000 bond angle: PC18 PC17 PC13 90.000 bond angle: PC18 PC17 PC15 90.000 bond angle: PC18 PC17 PC16 45.000 bond angle: PC33 PC17 Mn 90.000 bond angle: PC33 PC17 OH 3 45.000 bond angle: PC33 PC17 OV 2 135.000 bond angle: PC33 PC17 PC12 60.000 bond angle: PC33 PC17 PC11 60.000 bond angle: PC33 PC17 PC13 45.000 bond angle: PC33 PC17 PC15 120.000 bond angle: PC33 PC17 PC16 135.000 bond angle: PC33 PC17 PC18 120.000 bond angle: PC32 PC17 Mn 90.000 bond angle: PC32 PC17 OH 3 135.000 bond angle: PC32 PC17 OV 2 45.000 bond angle: PC32 PC17 PC12 120.000 bond angle: PC32 PC17 PC11 120.000 bond angle: PC32 PC17 PC13 135.000 bond angle: PC32 PC17 PC15 60.000 bond angle: PC32 PC17 PC16 45.000 bond angle: PC32 PC17 PC18 60.000 bond angle: PC32 PC17 PC33 180.000 bond angle: OH 4 PC18 Mn 45.000 bond angle: OV 2 PC18 Mn 45.000 bond angle: OV 2 PC18 OH 4 90.000 bond angle: PC12 PC18 Mn 60.000 bond angle: PC12 PC18 OH 4 45.000 bond angle: PC12 PC18 OV 2 90.000 bond angle: PC12 PC18 Mn 60.000 bond angle: PC12 PC18 OH 4 45.000 bond angle: PC12 PC18 OV 2 90.000 bond angle: PC12 PC18 PC12 90.000 bond angle: PC14 PC18 Mn 45.000 bond angle: PC14 PC18 OH 4 0.000 bond angle: PC14 PC18 OV 2 90.000 bond angle: PC14 PC18 PC12 45.000 bond angle: PC14 PC18 PC12 45.000 bond angle: PC15 PC18 Mn 45.000 bond angle: PC15 PC18 OH 4 90.000 bond angle: PC15 PC18 OV 2 0.000 bond angle: PC15 PC18 PC12 90.000 bond angle: PC15 PC18 PC12 90.000 bond angle: PC15 PC18 PC14 90.000 bond angle: PC16 PC18 Mn 60.000 bond angle: PC16 PC18 OH 4 90.000 bond angle: PC16 PC18 OV 2 45.000 bond angle: PC16 PC18 PC12 120.000 bond angle: PC16 PC18 PC12 60.000 bond angle: PC16 PC18 PC14 90.000 bond angle: PC16 PC18 PC15 45.000 bond angle: PC17 PC18 Mn 60.000 bond angle: PC17 PC18 OH 4 90.000 bond angle: PC17 PC18 OV 2 45.000 bond angle: PC17 PC18 PC12 60.000 bond angle: PC17 PC18 PC12 120.000 bond angle: PC17 PC18 PC14 90.000 bond angle: PC17 PC18 PC15 45.000 bond angle: PC17 PC18 PC16 90.000 bond angle: PC34 PC18 Mn 90.000 bond angle: PC34 PC18 OH 4 45.000 bond angle: PC34 PC18 OV 2 135.000 bond angle: PC34 PC18 PC12 60.000 bond angle: PC34 PC18 PC12 60.000 bond angle: PC34 PC18 PC14 45.000 bond angle: PC34 PC18 PC15 135.000 bond angle: PC34 PC18 PC16 120.000 bond angle: PC34 PC18 PC17 120.000 bond angle: PC32 PC18 Mn 90.000 bond angle: PC32 PC18 OH 4 135.000 bond angle: PC32 PC18 OV 2 45.000 bond angle: PC32 PC18 PC12 120.000 bond angle: PC32 PC18 PC12 120.000 bond angle: PC32 PC18 PC14 135.000 bond angle: PC32 PC18 PC15 45.000 bond angle: PC32 PC18 PC16 60.000 bond angle: PC32 PC18 PC17 60.000 bond angle: PC32 PC18 PC34 180.000 bond angle: PC11 PC31 OH 1 45.000 bond angle: PC11 PC31 OH 1 45.000 bond angle: PC11 PC31 PC11 90.000 bond angle: PC11 PC31 OH 1 45.000 bond angle: PC11 PC31 PC11 60.000 bond angle: PC11 PC31 PC11 60.000 bond angle: PC15 PC31 OH 1 45.000 bond angle: PC15 PC31 PC11 60.000 bond angle: PC15 PC31 PC11 60.000 bond angle: PC15 PC31 PC11 90.000 bond angle: PC11 PC32 OH 2 45.000 bond angle: PC12 PC32 OH 2 45.000 bond angle: PC12 PC32 PC11 90.000 bond angle: PC12 PC32 OH 2 45.000 bond angle: PC12 PC32 PC11 60.000 bond angle: PC12 PC32 PC12 60.000 bond angle: PC16 PC32 OH 2 45.000 bond angle: PC16 PC32 PC11 60.000 bond angle: PC16 PC32 PC12 60.000 bond angle: PC16 PC32 PC12 90.000 bond angle: PC12 PC33 OH 3 45.000 bond angle: PC11 PC33 OH 3 45.000 bond angle: PC11 PC33 PC12 90.000 bond angle: PC13 PC33 OH 3 45.000 bond angle: PC13 PC33 PC12 60.000 bond angle: PC13 PC33 PC11 60.000 bond angle: PC17 PC33 OH 3 45.000 bond angle: PC17 PC33 PC12 60.000 bond angle: PC17 PC33 PC11 60.000 bond angle: PC17 PC33 PC13 90.000 bond angle: PC12 PC34 OH 4 45.000 bond angle: PC12 PC34 OH 4 45.000 bond angle: PC12 PC34 PC12 90.000 bond angle: PC14 PC34 OH 4 45.000 bond angle: PC14 PC34 PC12 60.000 bond angle: PC14 PC34 PC12 60.000 bond angle: PC18 PC34 OH 4 45.000 bond angle: PC18 PC34 PC12 60.000 bond angle: PC18 PC34 PC12 60.000 bond angle: PC18 PC34 PC14 90.000 bond angle: PC11 PC31 OV 1 45.000 bond angle: PC12 PC31 OV 1 45.000 bond angle: PC12 PC31 PC11 60.000 bond angle: PC13 PC31 OV 1 45.000 bond angle: PC13 PC31 PC11 60.000 bond angle: PC13 PC31 PC12 90.000 bond angle: PC14 PC31 OV 1 45.000 bond angle: PC14 PC31 PC11 90.000 bond angle: PC14 PC31 PC12 60.000 bond angle: PC14 PC31 PC13 60.000 bond angle: PC15 PC32 OV 2 45.000 bond angle: PC16 PC32 OV 2 45.000 bond angle: PC16 PC32 PC15 60.000 bond angle: PC17 PC32 OV 2 45.000 bond angle: PC17 PC32 PC15 60.000 bond angle: PC17 PC32 PC16 90.000 bond angle: PC18 PC32 OV 2 45.000 bond angle: PC18 PC32 PC15 90.000 bond angle: PC18 PC32 PC16 60.000 bond angle: PC18 PC32 PC17 60.000 Nuclear repulsion energy : 581.692043015403 Nuclear contribution to dipole moments -------------------------------------- All components zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 12(Proj: 12, Lindep: 0) Smin: 0.46E-02 L B1g * Deleted: 1(Proj: 1, Lindep: 0) Smin: 0.32E-02 L B2g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.36E-02 L B3g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.36E-02 S B3u * Deleted: 17(Proj: 17, Lindep: 0) Smin: 0.24E-05 S B2u * Deleted: 17(Proj: 17, Lindep: 0) Smin: 0.24E-05 S B1u * Deleted: 16(Proj: 16, Lindep: 0) Smin: 0.24E-05 S Au * Deleted: 1(Proj: 1, Lindep: 0) Smin: 0.75E-02 L B3u * Deleted: 1(Proj: 1, Lindep: 0) Smin: 0.97E-02 L B2u * Deleted: 1(Proj: 1, Lindep: 0) Smin: 0.97E-02 L B1u * Deleted: 1(Proj: 1, Lindep: 0) Smin: 0.97E-02 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.75E+00 S Ag * Deleted: 22(Proj: 22, Lindep: 0) Smin: 0.96E-02 S B1g * Deleted: 6(Proj: 6, Lindep: 0) Smin: 0.24E-01 S B2g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.24E-01 S B3g * Deleted: 2(Proj: 2, Lindep: 0) Smin: 0.24E-01 ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) Output from MODHAM ------------------ * Applied strict kinetic balance ! SLSORT branch 2... Output from AMFIIN ------------------ *** number of unique nuclei (from file MNF.INP): 7 *** calculate AMFI for atom type 1 with atomic charge 25 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.25.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators charge on the calculated atom: 0 Mean-field summation for electrons #: 25 ...electronic occupation of Mn: [Ar]4s^2 3d^5 **** Written to the file TOSCF for "relscf" **** charge: 25.000 nprimit: 14 11 10 0 closed sh.: 4 2 0 0 open sh.: 0 0 5 0 *** PROGRAM AT34 - ALLIANT - @V *** ----------------------------------- SYMMETRY SPECIES S P D F NUMBER OF BASIS FUNCTIONS: 14 11 10 NUMBER OF CLOSED SHELLS : 4 2 0 OPEN SHELL OCCUPATION : 0 0 5 1. iteration, total energy: 0.000000000000 2. iteration, total energy: -979.239773762268 3. iteration, total energy: -1111.611440738116 4. iteration, total energy: -1100.264931392981 5. iteration, total energy: -1138.142295299614 6. iteration, total energy: -1148.226401763519 7. iteration, total energy: -1148.341165919957 8. iteration, total energy: -1149.185072637428 9. iteration, total energy: -1149.778176702064 10. iteration, total energy: -1149.802000634988 11. iteration, total energy: -1149.806932793892 12. iteration, total energy: -1149.808599489511 13. iteration, total energy: -1149.809588766889 14. iteration, total energy: -1149.809613225400 15. iteration, total energy: -1149.809622061377 16. iteration, total energy: -1149.809625422479 17. iteration, total energy: -1149.809627452246 18. iteration, total energy: -1149.809627489485 19. iteration, total energy: -1149.809627507369 20. iteration, total energy: -1149.809627514260 21. iteration, total energy: -1149.809627527986 21. iteration, total energy: -1149.809627518501 ### NON-RELATIVISTIC APPROX. ### 21 -0.1149809628D+04 -0.2299992428D+04 0.1150182801D+04 -0.1999675553D+01 1. iteration, total energy: -1155.788950541067 2. iteration, total energy: -1157.311439737779 3. iteration, total energy: -1157.312673408398 4. iteration, total energy: -1157.312939516949 5. iteration, total energy: -1157.313098188467 6. iteration, total energy: -1157.313101824247 7. iteration, total energy: -1157.313103209543 8. iteration, total energy: -1157.313103747218 9. iteration, total energy: -1157.313104091639 10. iteration, total energy: -1157.313104086595 11. iteration, total energy: -1157.313104089470 12. iteration, total energy: -1157.313104090600 13. iteration, total energy: -1157.313104103749 14. iteration, total energy: -1157.313104091309 15. iteration, total energy: -1157.313104091310 15. iteration, total energy: -1157.313104091319 ### EV OPERATOR RESULT ### 15 -0.1157313104D+04 -0.2331683495D+04 0.1174370391D+04 -0.1985475377D+01 *** AMFIIN: ADDING nucleus 1 with charge 25 to the BSSn Hamiltonian. *** calculate AMFI for atom type 2 with atomic charge 8 *** number of nuclei with identical atom type: 6 unique nuclei index: 2 *** file with AMFI integrals for this center: AOPROPER_MNF.8.2 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators charge on the calculated atom: 0 Mean-field summation for electrons #: 8 ...electronic occupation of O: [He]2s^2 2p^4 **** Written to the file TOSCF for "relscf" **** charge: 8.000 nprimit: 9 4 1 0 closed sh.: 2 0 0 0 open sh.: 0 4 0 0 *** PROGRAM AT34 - ALLIANT - @V *** ----------------------------------- SYMMETRY SPECIES S P D F NUMBER OF BASIS FUNCTIONS: 9 4 1 NUMBER OF CLOSED SHELLS : 2 0 0 OPEN SHELL OCCUPATION : 0 4 0 1. iteration, total energy: -1765.125770267222 2. iteration, total energy: -71.292636094640 3. iteration, total energy: -74.460726878280 4. iteration, total energy: -74.762344904174 5. iteration, total energy: -74.782917711488 6. iteration, total energy: -74.785964221396 7. iteration, total energy: -74.786172202162 8. iteration, total energy: -74.786186580357 9. iteration, total energy: -74.786187508483 10. iteration, total energy: -74.786187641305 11. iteration, total energy: -74.786187650828 12. iteration, total energy: -74.786187651488 13. iteration, total energy: -74.786187656171 13. iteration, total energy: -74.786187651537 ### NON-RELATIVISTIC APPROX. ### 13 -0.7478618765D+02 -0.1495722830D+03 0.7478609539D+02 -0.2000001234D+01 1. iteration, total energy: -74.834671965473 2. iteration, total energy: -74.838229600652 3. iteration, total energy: -74.838230705343 4. iteration, total energy: -74.838230772078 5. iteration, total energy: -74.838230780591 6. iteration, total energy: -74.838230776906 7. iteration, total energy: -74.838230776966 8. iteration, total energy: -74.838230776970 9. iteration, total energy: -74.838230781551 9. iteration, total energy: -74.838230776970 ### EV OPERATOR RESULT ### 9 -0.7483823078D+02 -0.1497856723D+03 0.7494744149D+02 -0.1998542836D+01 *** AMFIIN: ADDING nucleus 2 with charge 8 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 3 with charge 8 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 4 with charge 8 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 5 with charge 8 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 6 with charge 8 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 7 with charge 8 to the BSSn Hamiltonian. *** calculate AMFI for atom type 3 with atomic charge 2 *** number of nuclei with identical atom type: 12 unique nuclei index: 4 *** file with AMFI integrals for this center: AOPROPER_MNF.2.4 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators charge on the calculated atom: 0 Mean-field summation for electrons #: 1 ...electronic occupation of H: 1s^1 **** Written to the file TOSCF for "relscf" **** charge: 1.972 nprimit: 0 0 0 0 closed sh.: 0 0 0 0 open sh.: 1 0 0 0 *** PROGRAM AT34 - ALLIANT - @V *** ----------------------------------- SYMMETRY SPECIES S P D F NUMBER OF BASIS FUNCTIONS: NUMBER OF CLOSED SHELLS : OPEN SHELL OCCUPATION : 1. iteration, total energy: -40403.948025319201 1. iteration, total energy: 0.000000000000 ### NON-RELATIVISTIC APPROX. ### --- NON-RELATIVISTIC RESULT --- IT TOTAL POTENTIAL KINETIC VIRIAL RELATION 1. iteration, total energy: 0.000000000000 1. iteration, total energy: 0.000000000000 ### EV OPERATOR RESULT ### IT TOTAL POTENTIAL KINETIC VIRIAL RELATION *** AMFIIN: ADDING nucleus 8 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 9 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 10 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 11 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 12 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 13 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 14 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 15 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 16 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 17 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 18 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 19 with charge 2 to the BSSn Hamiltonian. *** calculate AMFI for atom type 4 with atomic charge -1 *** number of nuclei with identical atom type: 8 no 2e-SO corrections for hydrogen or hydrogen-like 1e-systems. AMFI is skipped . unique nuclei index: 7 *** This (AMFI) unique nuclei is not to be calculated ! Only pass (to read input basis) through the AMFI routine. ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** calculate AMFI for atom type 5 with atomic charge 2 *** number of nuclei with identical atom type: 6 unique nuclei index: 9 *** file with AMFI integrals for this center: AOPROPER_MNF.2.9 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators charge on the calculated atom: 0 Mean-field summation for electrons #: 2 ...electronic occupation of He: 1s^2 **** Written to the file TOSCF for "relscf" **** charge: 2.254 nprimit: 0 0 0 0 closed sh.: 1 0 0 0 open sh.: 0 0 0 0 *** PROGRAM AT34 - ALLIANT - @V *** ----------------------------------- SYMMETRY SPECIES S P D F NUMBER OF BASIS FUNCTIONS: NUMBER OF CLOSED SHELLS : OPEN SHELL OCCUPATION : 1. iteration, total energy: 0.000000000000 1. iteration, total energy: 0.000000000000 ### NON-RELATIVISTIC APPROX. ### --- NON-RELATIVISTIC RESULT --- IT TOTAL POTENTIAL KINETIC VIRIAL RELATION 1. iteration, total energy: 0.000000000000 1. iteration, total energy: 0.000000000000 ### EV OPERATOR RESULT ### IT TOTAL POTENTIAL KINETIC VIRIAL RELATION *** AMFIIN: ADDING nucleus 28 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 29 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 30 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 31 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 32 with charge 2 to the BSSn Hamiltonian. *** AMFIIN: ADDING nucleus 33 with charge 2 to the BSSn Hamiltonian. *** calculate AMFI for atom type 6 with atomic charge 0 *** number of nuclei with identical atom type: 12 no 2e-SO corrections for hydrogen or hydrogen-like 1e-systems. AMFI is skipped . unique nuclei index:11 *** This (AMFI) unique nuclei is not to be calculated ! Only pass (to read input basis) through the AMFI routine. ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! *** calculate AMFI for atom type 7 with atomic charge -5 *** number of nuclei with identical atom type: 6 no 2e-SO corrections for hydrogen or hydrogen-like 1e-systems. AMFI is skipped . unique nuclei index:14 *** This (AMFI) unique nuclei is not to be calculated ! Only pass (to read input basis) through the AMFI routine. ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators skip explicit AMFI - reading AMFI integrals from file AOPROPER_MNF.xxx! ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 2.25 seconds Nuclear Gaussian exponent for atom of charge 25.000 : 2.9881373610D+08 Nuclear Gaussian exponent for atom of charge 8.000 : 5.8631436655D+08 Nuclear Gaussian exponent for atom of charge 1.972 : 1.0000000000D+10 Nuclear Gaussian exponent for atom of charge -1.255 : 1.0000000000D+10 Nuclear Gaussian exponent for atom of charge 2.254 : 1.0000000000D+10 Nuclear Gaussian exponent for atom of charge -4.693 : 1.0000000000D+10 Nuclear contribution to dipole moments -------------------------------------- All components zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 12(Proj: 12, Lindep: 0) Smin: 0.46E-02 L B1g * Deleted: 1(Proj: 1, Lindep: 0) Smin: 0.32E-02 L B2g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.36E-02 L B3g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.36E-02 L B3u * Deleted: 1(Proj: 1, Lindep: 0) Smin: 0.97E-02 L B2u * Deleted: 1(Proj: 1, Lindep: 0) Smin: 0.97E-02 L B1u * Deleted: 1(Proj: 1, Lindep: 0) Smin: 0.97E-02 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.75E+00 ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 142 111 253 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 142 111 253 >>> Time used in PAMSET is 2.62 seconds ******************************************************************************* *********************** X2C relativistic HF calculation *********************** ******************************************************************************* ########## START ITERATION NO. 1 ########## Sun Aug 24 10:37:42 2014 * REACMO: Coefficients read from file DFCOEF - Total energy: -1617.58391857885272 * Heading :MnO6 Cluster with old UW PCs Bare Start Sun Aug 24 10:35:35 2014 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-14 1.03% 21.40% 0.51% 3.07% 3.33620906s It. 1 -1617.583918579 1.62D+03 0.00D+00 3.01D-08 3.51222000s LL Sun Aug 24 ########## START ITERATION NO. 2 ########## Sun Aug 24 10:37:46 2014 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-14 1.03% 21.40% 0.47% 3.01% 3.34020805s >>> Total wall time: 0.00000000s >>> Total CPU time : 3.38821200s ########## END ITERATION NO. 2 ########## Sun Aug 24 10:37:46 2014 It. 2 -1617.583918579 3.64D-12 7.59D-09 1.45D-08 3.38821200s LL Sun Aug 24 ########## START ITERATION NO. 3 ########## Sun Aug 24 10:37:49 2014 3 *** Differential density matrix. DCOVLP = 1.0000 3 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-14 16.84% 57.31% 0.29% 1.93% 2.31214428s >>> Total wall time: 0.00000000s >>> Total CPU time : 2.35214700s ########## END ITERATION NO. 3 ########## Sun Aug 24 10:37:49 2014 It. 3 -1617.583918579 -5.91D-12 -6.75D-09 1.21D-08 DIIS 2 2.35214700s LL Sun Aug 24 ########## START ITERATION NO. 4 ########## Sun Aug 24 10:37:52 2014 4 *** Differential density matrix. DCOVLP = 1.0000 4 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-14 19.84% 58.63% 0.32% 2.11% 2.18813705s >>> Total wall time: 0.00000000s >>> Total CPU time : 2.22013800s ########## END ITERATION NO. 4 ########## Sun Aug 24 10:37:52 2014 It. 4 -1617.583918579 3.64D-12 -5.92D-09 4.69D-09 DIIS 2 2.22013800s LL Sun Aug 24 SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:5.000D-09 Allowed convergence:1.000D-07 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -1617.583918579 1.62D+03 0.00D+00 3.01D-08 3.51222000s LL Sun Aug 24 It. 2 -1617.583918579 3.64D-12 7.59D-09 1.45D-08 3.38821200s LL Sun Aug 24 It. 3 -1617.583918579 -5.91D-12 -6.75D-09 1.21D-08 DIIS 2 2.35214700s LL Sun Aug 24 It. 4 -1617.583918579 3.64D-12 -5.92D-09 4.69D-09 DIIS 2 2.22013800s LL Sun Aug 24 -------------------------------------------------------------------------------------------------------------------------------- * Convergence after 4 iterations. * Average elapsed time per iteration: LL : 32.00000000s TOTAL ENERGY ------------ Electronic energy : -2199.2759615942573 Other contributions to the total energy Nuclear repulsion energy : 581.6920430154026 Sum of all contributions to the energy Total energy : -1617.5839185788545 Eigenvalues ----------- * Fermion symmetry E1g * Closed shell, f = 1.0000 -242.3766907139 ( 2) -29.4158214435 ( 2) -20.5030022435 ( 4) -20.5029832361 ( 2) -3.7652783479 ( 2) -1.1711392845 ( 2) -1.1572679718 ( 4) -0.4971199361 ( 2) -0.4920844097 ( 4) -0.4915276053 ( 2) -0.4499544604 ( 4) -0.4000267074 ( 2) -0.3992019661 ( 4) * Open shell #1, f = 0.5000 -0.4024235760 ( 4) -0.3996456955 ( 2) -0.3719496237 ( 4) * Virtual eigenvalues, f = 0.0000 0.0592893253 ( 4) 0.1528574976 ( 4) 0.1531393919 ( 2) 0.3384418477 ( 2) 0.6454802736 ( 4) 0.6461762338 ( 2) 0.9199905726 ( 4) 1.1043099070 ( 2) 1.2239300049 ( 2) 1.2246833739 ( 4) 1.2808038306 ( 4) 1.3957669645 ( 4) 1.3963992134 ( 2) 1.6614222397 ( 4) 1.7600134121 ( 4) 1.7614864168 ( 2) 1.9089768907 ( 2) 1.9302893249 ( 4) 2.9280314042 ( 2) 3.0105157924 ( 2) 3.0172827424 ( 2) 3.0174153144 ( 4) 3.0217340400 ( 4) 3.0218323382 ( 2) 3.0805418011 ( 4) 3.2018332682 ( 4) 3.2018860218 ( 2) 3.2498183697 ( 4) 3.3866481823 ( 2) 4.0222305090 ( 4) 4.0246898050 ( 2) 4.3881631043 ( 4) 6.2431145078 ( 2) 6.2457948761 ( 4) 6.2806367018 ( 2) 6.3363003937 ( 4) 6.3389115384 ( 2) 6.3814792800 ( 4) 8.3813565339 ( 4) 8.3860995949 ( 2) 8.6286348332 ( 4) 13.1867236948 ( 2) 13.2029108520 ( 4) 18.0653311488 ( 4) 18.0786898458 ( 2) 18.2231839107 ( 4) 23.7528264389 ( 2) 33.4909863468 ( 2) 33.5148942937 ( 4) 33.5614666894 ( 2) 33.5670722076 ( 4) 33.5900993905 ( 2) 33.6261163905 ( 4) 44.0416914612 ( 4) 44.0974037337 ( 2) 44.1879227548 ( 4) 61.6264037041 ( 2) 61.6532671708 ( 4) 124.0287376780 ( 4) 124.3276310032 ( 2) 124.3754321382 ( 4) 128.7623288171 ( 2) 230.6565746756 ( 2) 230.6838187858 ( 4) 426.5172347675 ( 4) 428.7352260026 ( 2) 428.7617344918 ( 4) 491.8119730582 ( 2) 852.0765020744 ( 2) 852.1011504166 ( 4) 1562.3959136553 ( 2) 3409.9799525389 ( 2) 3409.9992608397 ( 4) 4613.5608344459 ( 2) 12961.5455429861 ( 2) 15466.3789279782 ( 6) 34481.5283419707 ( 2) 78356.8703982787 ( 2) 160019.6460707819 ( 2) * Fermion symmetry E1u * Closed shell, f = 1.0000 -25.0329703253 ( 2) -24.6445289507 ( 4) -20.5029928665 ( 6) -2.4135359647 ( 2) -2.3641870762 ( 4) -1.1610969295 ( 2) -1.1609900510 ( 4) -0.4757407608 ( 4) -0.4756160849 ( 2) -0.4304301413 ( 2) -0.4290596867 ( 4) -0.4222618525 ( 4) -0.4215190657 ( 2) * Virtual eigenvalues, f = 0.0000 0.0858880731 ( 2) 0.0861623179 ( 4) 0.6122391511 ( 2) 0.6172843634 ( 4) 1.1232952325 ( 4) 1.1246462088 ( 2) 1.1247230416 ( 4) 1.1247817019 ( 2) 1.3307350416 ( 2) 1.3322666457 ( 4) 1.8614421668 ( 2) 1.8615933730 ( 4) 2.2423088643 ( 2) 2.2614801665 ( 4) 3.0111801164 ( 4) 3.0111842299 ( 2) 3.0166646938 ( 4) 3.0167904253 ( 2) 3.0181969977 ( 4) 3.0185588360 ( 2) 3.0443214527 ( 2) 3.0451241253 ( 4) 3.2589080933 ( 2) 3.2593416017 ( 4) 6.1812777452 ( 4) 6.1839636518 ( 2) 6.2375754608 ( 4) 6.2398608043 ( 2) 6.3226553151 ( 2) 6.3276418273 ( 4) 8.2038801365 ( 2) 8.2795376403 ( 4) 13.0614102672 ( 4) 13.0614204029 ( 2) 28.2809828668 ( 2) 28.5321392082 ( 4) 33.4611181901 ( 4) 33.4926330526 ( 2) 33.5240210040 ( 4) 33.5259464142 ( 2) 33.5446947028 ( 2) 33.5781346332 ( 4) 61.5303575570 ( 4) 61.5303610772 ( 2) 90.5610763784 ( 2) 91.3342986174 ( 4) 230.5769034822 ( 6) 279.3775022477 ( 2) 282.1341278158 ( 4) 852.0094937861 ( 6) 906.3134607415 ( 2) 918.3212326646 ( 4) 3409.9286987923 ( 6) 3421.0592049920 ( 2) 3516.9803504267 ( 4) 15466.3518363941 ( 6) * HOMO - LUMO gap: E(LUMO) : 0.05928933 au (symmetry E1g) - E(HOMO) : -0.37194962 au (symmetry E1g) ------------------------------------------ gap : 0.43123895 au ************************************************************************* ******************** Resolution of open-shell states ******************** ************************************************************************* - Number of active electrons: 5 - Active orbitals: * Fermion ircop E1g Index 1 5 orbitals 19 20 21 22 23 * Fermion ircop E1u No orbitals for index 1 - Core orbitals: * Fermion ircop E1g Index 1 18 orbitals 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 * Fermion ircop E1u Index 1 21 orbitals 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ************************************************************************** **************** Transformation to Molecular Spinor Basis **************** ************************************************************************** Written by Luuk Visscher, Jon Laerdahl & Trond Saue Odense, 1997 ******************************************************************** **************** Transformation of core Fock matrix **************** ******************************************************************** Transformation started at : Sun Aug 24 10:37:54 2014 * REACMO: Coefficients read from file DFCOEF - Total energy: -1617.58391857885090 * Heading :MnO6 Cluster with old UW PCs Bare Start Sun Aug 24 10:37:52 2014 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-14 1.19% 22.11% 0.05% 0.78% 3.03218937s * REAFCK: Fock matrix read from file /tmp/milias/DIRAC_MnO6.x2c.wacac_olvlshift_MnO6.crystal_2214 * Heading :MnO6 Cluster with old UW PCs Bare Start Sun Aug 24 10:37:42 2014 Core energy (includes nuclear repulsion) : -1607.8830373736 - Electronic part : -2189.5750803890 - One-electron terms : -3227.7980088253 - Two-electron terms : 1038.2229284363 MOLFDIR file MRCONEE is written ************************************************************************** **************** Transformation to Molecular Spinor Basis **************** ************************************************************************** Written by Luuk Visscher, Jon Laerdahl & Trond Saue Odense, 1997 ************************************************************************ **************** Transformation of 2-electron integrals **************** ************************************************************************ Transformation started at : Sun Aug 24 10:37:57 2014 * REACMO: Coefficients read from file DFCOEF - Total energy: -1617.58391857885090 * Heading :MnO6 Cluster with old UW PCs Bare Start Sun Aug 24 10:37:52 2014 - Integral class 1 : (LL|??) - Beginning task 1 of 12 after 0. seconds and 0. CPU-seconds - Beginning task 2 of 12 after 0. seconds and 0. CPU-seconds - Beginning task 3 of 12 after 0. seconds and 0. CPU-seconds - Beginning task 4 of 12 after 0. seconds and 0. CPU-seconds - Beginning task 5 of 12 after 0. seconds and 1. CPU-seconds - Beginning task 6 of 12 after 0. seconds and 1. CPU-seconds - Beginning task 7 of 12 after 0. seconds and 2. CPU-seconds - Beginning task 8 of 12 after 0. seconds and 3. CPU-seconds - Beginning task 9 of 12 after 0. seconds and 5. CPU-seconds - Beginning task 10 of 12 after 0. seconds and 7. CPU-seconds - Beginning task 11 of 12 after 0. seconds and 7. CPU-seconds - Beginning task 12 of 12 after 0. seconds and 9. CPU-seconds - Starting symmetrization after 0.00 seconds - Finished symmetrization after 0.00 seconds - Binary file MDCINT was written. ------ Timing report (in CPU seconds) of module integral transformation Time in Computing+transform. integral 9.353 seconds Total wall time used in RESOLV : 0.00000000s Total CPU time used in RESOLV : 9.35258400s Transformation ended at : Sun Aug 24 10:38:06 2014 GASRES: Set up the following information: 1Eg 2Eg 1Eu 2Eu 5 5 5 0 0 GOSCIP (Version 1.8) Today is : 24 Aug 14 The time is : 10:38:06 &POPAN THRESH = 1.000000000000000E-003, DEGEN = 1.000000000000000E-010, SELPOP = 0.000000000000000E+000, MAXPOP = 100 / All information read from MRCONEE (and input) Number of electrons: 5 Decimal representation of frozen orbitals: 0 IACEL (number of active electrons) has been calculated from MAXE: 0 Breit interaction included : F Core energy : -1607.883037 Number of active orbitals : 10 Orbital Representation Orbital energy 1 Eg 1Eg -0.4024235760 2 Eg 1Eg -0.4024235760 3 Eg 1Eg -0.3996456955 4 Eg 1Eg -0.3719496237 5 Eg 1Eg -0.3719496237 6 Eg 2Eg -0.4024235760 7 Eg 2Eg -0.4024235760 8 Eg 2Eg -0.3996456955 9 Eg 2Eg -0.3719496237 10 Eg 2Eg -0.3719496237 Number of determinants: Symmetry 1Eg : 126 Symmetry 2Eg : 126 Symmetry 1Eu : 0 Symmetry 2Eu : 0 Coulomb integral file was generated at 24Aug14 10:38:06 Read 1148 unique integrals Representation 1Eg; 126 vectors written to file MDTRIV_ 1Eg Eigenvalues -1617.818223292799 -1617.818223290415 -1617.818223290415 -1617.700564604164 -1617.700497377949 -1617.700497377947 -1617.700290906716 -1617.700290906713 -1617.700127710518 -1617.685725461823 -1617.685374632264 -1617.685374632256 -1617.684799888837 -1617.684787288031 -1617.684787288028 -1617.679935401656 -1617.679923778628 -1617.679923778627 -1617.679902503000 -1617.679678929028 -1617.679678929028 -1617.656394766366 -1617.654345509904 -1617.654345509899 -1617.654087751305 -1617.654087751292 -1617.653928959960 -1617.652678266214 -1617.652678266209 -1617.652153013064 -1617.645752058572 -1617.645588301943 -1617.645588301940 -1617.645392412433 -1617.639814398138 -1617.639814398133 -1617.639599628415 -1617.639565963214 -1617.639520567746 -1617.639520567745 -1617.638502194578 -1617.637288281609 -1617.637288281607 -1617.636120439121 -1617.632602204116 -1617.632602204113 -1617.632339529269 -1617.627271415203 -1617.627271415199 -1617.621387144978 -1617.610410222909 -1617.608609906421 -1617.608609906420 -1617.605664416986 -1617.605664416980 -1617.598585768899 -1617.598585768885 -1617.597697031378 -1617.586756612040 -1617.586756612031 -1617.586078652192 -1617.584674246762 -1617.584301788404 -1617.584301788404 -1617.583927313134 -1617.583927313131 -1617.583587830325 -1617.582916722104 -1617.582916722104 -1617.579120320906 -1617.578205846366 -1617.578205846363 -1617.577923517752 -1617.575558868632 -1617.575558868616 -1617.573722987198 -1617.573321494231 -1617.573321494204 -1617.572904141615 -1617.572096218860 -1617.572061504210 -1617.572061504185 -1617.568884372189 -1617.567549091981 -1617.567549091978 -1617.562788881930 -1617.562788881928 -1617.562121736590 -1617.556659949692 -1617.556659949671 -1617.555293062587 -1617.555293062582 -1617.554905584191 -1617.552673257764 -1617.552673257759 -1617.551673991102 -1617.543869232876 -1617.543456572591 -1617.543456572580 -1617.542560617412 -1617.534157014614 -1617.534157014607 -1617.531740017713 -1617.524459301552 -1617.485285202596 -1617.485285202589 -1617.482209744637 -1617.481500269889 -1617.481500269880 -1617.456274461405 -1617.456274461396 -1617.451313155840 -1617.451313155836 -1617.450941687895 -1617.447032679955 -1617.446956014895 -1617.446956014887 -1617.443547516294 -1617.369887928417 -1617.369857041287 -1617.369857041285 -1617.332433699279 -1617.332346895206 -1617.332346895198 -1617.331427328725 -1617.331427328698 CPU time for this representation Generation of determinants : 0.0000 Building the CI matrix : 0.0000 Diagonalization : 0.0080 Writing CI vectors : 0.0000 Population analysis for representation 1Eg The first 0 vectors are analyzed energy det# determinant norm Re Im ------ ---- ----------- ---- -- -- Representation 2Eg; 126 vectors written to file MDTRIV_ 2Eg Eigenvalues -1617.818223292799 -1617.818223290415 -1617.818223290415 -1617.700564604164 -1617.700497377949 -1617.700497377947 -1617.700290906716 -1617.700290906713 -1617.700127710518 -1617.685725461823 -1617.685374632264 -1617.685374632256 -1617.684799888837 -1617.684787288031 -1617.684787288028 -1617.679935401656 -1617.679923778628 -1617.679923778627 -1617.679902503000 -1617.679678929028 -1617.679678929028 -1617.656394766366 -1617.654345509904 -1617.654345509899 -1617.654087751305 -1617.654087751292 -1617.653928959960 -1617.652678266214 -1617.652678266209 -1617.652153013064 -1617.645752058572 -1617.645588301943 -1617.645588301940 -1617.645392412433 -1617.639814398138 -1617.639814398133 -1617.639599628415 -1617.639565963214 -1617.639520567746 -1617.639520567745 -1617.638502194578 -1617.637288281609 -1617.637288281607 -1617.636120439121 -1617.632602204116 -1617.632602204113 -1617.632339529269 -1617.627271415204 -1617.627271415199 -1617.621387144978 -1617.610410222909 -1617.608609906421 -1617.608609906420 -1617.605664416986 -1617.605664416980 -1617.598585768899 -1617.598585768885 -1617.597697031378 -1617.586756612040 -1617.586756612031 -1617.586078652192 -1617.584674246762 -1617.584301788404 -1617.584301788404 -1617.583927313134 -1617.583927313131 -1617.583587830325 -1617.582916722104 -1617.582916722104 -1617.579120320906 -1617.578205846366 -1617.578205846363 -1617.577923517752 -1617.575558868632 -1617.575558868616 -1617.573722987198 -1617.573321494231 -1617.573321494204 -1617.572904141615 -1617.572096218860 -1617.572061504210 -1617.572061504185 -1617.568884372189 -1617.567549091981 -1617.567549091978 -1617.562788881930 -1617.562788881928 -1617.562121736590 -1617.556659949692 -1617.556659949671 -1617.555293062587 -1617.555293062582 -1617.554905584191 -1617.552673257764 -1617.552673257759 -1617.551673991102 -1617.543869232876 -1617.543456572591 -1617.543456572580 -1617.542560617412 -1617.534157014614 -1617.534157014607 -1617.531740017713 -1617.524459301552 -1617.485285202596 -1617.485285202589 -1617.482209744637 -1617.481500269889 -1617.481500269880 -1617.456274461405 -1617.456274461396 -1617.451313155840 -1617.451313155836 -1617.450941687895 -1617.447032679955 -1617.446956014895 -1617.446956014887 -1617.443547516294 -1617.369887928417 -1617.369857041287 -1617.369857041285 -1617.332433699279 -1617.332346895206 -1617.332346895198 -1617.331427328725 -1617.331427328698 CPU time for this representation Generation of determinants : 0.0000 Building the CI matrix : 0.0000 Diagonalization : 0.0080 Writing CI vectors : 0.0040 Population analysis for representation 2Eg The first 0 vectors are analyzed energy det# determinant norm Re Im ------ ---- ----------- ---- -- -- ( 1 au = 27.2113834378 eV / 219474.631280634 cm-1) Energy eigenvalues in atomic units Level Rel eigenvalue Abs eigenvalue Total Energy Degeneracy 1 0.0000000000 -9.935185919190 -1617.818223292799 ( 2 * ) 2 0.0000000024 -9.935185916805 -1617.818223290415 ( 4 * ) 3 0.1176586886 -9.817527230554 -1617.700564604164 ( 2 * ) 4 0.1177259149 -9.817460004338 -1617.700497377948 ( 4 * ) 5 0.1179323861 -9.817253533105 -1617.700290906714 ( 4 * ) 6 0.1180955823 -9.817090336908 -1617.700127710518 ( 2 * ) 7 0.1324978310 -9.802688088214 -1617.685725461823 ( 2 * ) 8 0.1328486605 -9.802337258650 -1617.685374632260 ( 4 * ) 9 0.1334234040 -9.801762515227 -1617.684799888837 ( 2 * ) 10 0.1334360048 -9.801749914420 -1617.684787288030 ( 4 * ) 11 0.1382878911 -9.796898028046 -1617.679935401656 ( 2 * ) 12 0.1382995142 -9.796886405018 -1617.679923778627 ( 4 * ) 13 0.1383207898 -9.796865129391 -1617.679902503000 ( 2 * ) 14 0.1385443638 -9.796641555418 -1617.679678929028 ( 4 * ) 15 0.1618285264 -9.773357392756 -1617.656394766366 ( 2 * ) 16 0.1638777829 -9.771308136292 -1617.654345509901 ( 4 * ) 17 0.1641355415 -9.771050377689 -1617.654087751298 ( 4 * ) 18 0.1642943328 -9.770891586350 -1617.653928959960 ( 2 * ) 19 0.1655450266 -9.769640892602 -1617.652678266212 ( 4 * ) 20 0.1660702797 -9.769115639454 -1617.652153013064 ( 2 * ) 21 0.1724712342 -9.762714684963 -1617.645752058572 ( 2 * ) 22 0.1726349909 -9.762550928332 -1617.645588301941 ( 4 * ) 23 0.1728308804 -9.762355038824 -1617.645392412433 ( 2 * ) 24 0.1784088947 -9.756777024526 -1617.639814398136 ( 4 * ) 25 0.1786236644 -9.756562254805 -1617.639599628415 ( 2 * ) 26 0.1786573296 -9.756528589604 -1617.639565963214 ( 2 * ) 27 0.1787027251 -9.756483194136 -1617.639520567745 ( 4 * ) 28 0.1797210982 -9.755464820968 -1617.638502194578 ( 2 * ) 29 0.1809350112 -9.754250907998 -1617.637288281608 ( 4 * ) 30 0.1821028537 -9.753083065511 -1617.636120439121 ( 2 * ) 31 0.1856210887 -9.749564830505 -1617.632602204114 ( 4 * ) 32 0.1858837635 -9.749302155659 -1617.632339529269 ( 2 * ) 33 0.1909518776 -9.744234041592 -1617.627271415201 ( 4 * ) 34 0.1968361478 -9.738349771368 -1617.621387144978 ( 2 * ) 35 0.2078130699 -9.727372849299 -1617.610410222909 ( 2 * ) 36 0.2096133864 -9.725572532811 -1617.608609906420 ( 4 * ) 37 0.2125588758 -9.722627043373 -1617.605664416983 ( 4 * ) 38 0.2196375239 -9.715548395283 -1617.598585768892 ( 4 * ) 39 0.2205262614 -9.714659657768 -1617.597697031378 ( 2 * ) 40 0.2314666808 -9.703719238426 -1617.586756612035 ( 4 * ) 41 0.2321446406 -9.703041278583 -1617.586078652192 ( 2 * ) 42 0.2335490460 -9.701636873152 -1617.584674246762 ( 2 * ) 43 0.2339215044 -9.701264414794 -1617.584301788404 ( 4 * ) 44 0.2342959797 -9.700889939523 -1617.583927313132 ( 4 * ) 45 0.2346354625 -9.700550456716 -1617.583587830325 ( 2 * ) 46 0.2353065707 -9.699879348494 -1617.582916722104 ( 4 * ) 47 0.2391029719 -9.696082947296 -1617.579120320906 ( 2 * ) 48 0.2400174464 -9.695168472755 -1617.578205846364 ( 4 * ) 49 0.2402997750 -9.694886144142 -1617.577923517752 ( 2 * ) 50 0.2426644242 -9.692521495014 -1617.575558868624 ( 4 * ) 51 0.2445003056 -9.690685613589 -1617.573722987198 ( 2 * ) 52 0.2449017986 -9.690284120608 -1617.573321494217 ( 4 * ) 53 0.2453191512 -9.689866768006 -1617.572904141615 ( 2 * ) 54 0.2461270739 -9.689058845250 -1617.572096218860 ( 2 * ) 55 0.2461617886 -9.689024130588 -1617.572061504197 ( 4 * ) 56 0.2493389206 -9.685846998579 -1617.568884372189 ( 2 * ) 57 0.2506742008 -9.684511718370 -1617.567549091980 ( 4 * ) 58 0.2554344109 -9.679751508319 -1617.562788881929 ( 4 * ) 59 0.2561015562 -9.679084362981 -1617.562121736590 ( 2 * ) 60 0.2615633431 -9.673622576072 -1617.556659949682 ( 4 * ) 61 0.2629302302 -9.672255688975 -1617.555293062585 ( 4 * ) 62 0.2633177086 -9.671868210581 -1617.554905584191 ( 2 * ) 63 0.2655500350 -9.669635884152 -1617.552673257761 ( 4 * ) 64 0.2665493017 -9.668636617492 -1617.551673991102 ( 2 * ) 65 0.2743540599 -9.660831859267 -1617.543869232876 ( 2 * ) 66 0.2747667202 -9.660419198976 -1617.543456572585 ( 4 * ) 67 0.2756626754 -9.659523243802 -1617.542560617412 ( 2 * ) 68 0.2840662782 -9.651119641001 -1617.534157014611 ( 4 * ) 69 0.2864832751 -9.648702644104 -1617.531740017713 ( 2 * ) 70 0.2937639912 -9.641421927942 -1617.524459301552 ( 2 * ) 71 0.3329380902 -9.602247828983 -1617.485285202592 ( 4 * ) 72 0.3360135482 -9.599172371027 -1617.482209744637 ( 2 * ) 73 0.3367230229 -9.598462896275 -1617.481500269884 ( 4 * ) 74 0.3619488314 -9.573237087791 -1617.456274461401 ( 4 * ) 75 0.3669101370 -9.568275782228 -1617.451313155838 ( 4 * ) 76 0.3672816049 -9.567904314285 -1617.450941687895 ( 2 * ) 77 0.3711906128 -9.563995306346 -1617.447032679955 ( 2 * ) 78 0.3712672779 -9.563918641281 -1617.446956014891 ( 4 * ) 79 0.3746757765 -9.560510142685 -1617.443547516294 ( 2 * ) 80 0.4483353644 -9.486850554808 -1617.369887928417 ( 2 * ) 81 0.4483662515 -9.486819667676 -1617.369857041286 ( 4 * ) 82 0.4857895935 -9.449396325670 -1617.332433699279 ( 2 * ) 83 0.4858763976 -9.449309521592 -1617.332346895202 ( 4 * ) 84 0.4867959641 -9.448389955102 -1617.331427328711 ( 4 * ) Total average: -1617.5839185789 Relative real eigenvalues in other units; Symmetry Classification in the Abelian subgroup Level eigenvalue (eV) Eigenvalue (cm-1) 1Eg| 2Eg| 1Eu| 2Eu| 1 0.000000000 0.000000 1| 1| 0| 0| 2 0.000000065 0.000523 2| 2| 0| 0| 3 3.201655691 25823.097305 1| 1| 0| 0| 4 3.203485010 25837.851754 2| 2| 0| 0| 5 3.209103377 25883.166952 2| 2| 0| 0| 6 3.213544172 25918.984377 1| 1| 0| 0| 7 3.605449283 29079.912599 1| 1| 0| 0| 8 3.614995841 29156.910788 2| 2| 0| 0| 9 3.630635405 29283.052389 1| 1| 0| 0| 10 3.630978290 29285.817946 2| 2| 0| 0| 11 3.763004831 30350.683919 1| 1| 0| 0| 12 3.763321109 30353.234879 2| 2| 0| 0| 13 3.763900049 30357.904340 1| 1| 0| 0| 14 3.769983806 30406.973155 2| 2| 0| 0| 15 4.403578084 35517.256170 1| 1| 0| 0| 16 4.459341187 35967.015977 2| 2| 0| 0| 17 4.466355156 36023.587451 2| 2| 0| 0| 18 4.470676088 36058.438121 1| 1| 0| 0| 19 4.504709195 36332.933671 2| 2| 0| 0| 20 4.519002060 36448.213412 1| 1| 0| 0| 21 4.693180887 37853.060538 1| 1| 0| 0| 22 4.697636931 37889.000965 2| 2| 0| 0| 23 4.702967356 37931.993742 1| 1| 0| 0| 24 4.854752841 39156.226373 2| 2| 0| 0| 25 4.860597023 39203.362879 1| 1| 0| 0| 26 4.861513099 39210.751536 1| 1| 0| 0| 27 4.862748373 39220.714690 2| 2| 0| 0| 28 4.890459716 39444.221765 1| 1| 0| 0| 29 4.923491967 39710.644867 2| 2| 0| 0| 30 4.955270577 39966.956666 1| 1| 0| 0| 31 5.051006618 40739.119997 2| 2| 0| 0| 32 5.058154364 40796.770462 1| 1| 0| 0| 33 5.196064759 41909.092928 2| 2| 0| 0| 34 5.356183893 43200.540966 1| 1| 0| 0| 35 5.654881128 45609.696889 1| 1| 0| 0| 36 5.703870230 46004.820687 2| 2| 0| 0| 37 5.784021073 46651.280895 2| 2| 0| 0| 38 5.976640880 48204.864575 2| 2| 0| 0| 39 6.000824658 48399.919913 1| 1| 0| 0| 40 6.298528603 50801.064414 2| 2| 0| 0| 41 6.316976829 50949.859401 1| 1| 0| 0| 42 6.355192643 51258.090765 1| 1| 0| 0| 43 6.365327750 51339.835926 2| 2| 0| 0| 44 6.375517741 51422.023748 2| 2| 0| 0| 45 6.384755537 51496.531612 1| 1| 0| 0| 46 6.403017321 51643.822841 2| 2| 0| 0| 47 6.506322649 52477.036594 1| 1| 0| 0| 48 6.531206767 52677.740557 2| 2| 0| 0| 49 6.538889319 52739.704525 1| 1| 0| 0| 50 6.603234693 53258.685021 2| 2| 0| 0| 51 6.653191566 53661.614420 1| 1| 0| 0| 52 6.664116746 53749.731944 2| 2| 0| 0| 53 6.675473487 53841.330252 1| 1| 0| 0| 54 6.697458183 54018.648801 1| 1| 0| 0| 55 6.698402817 54026.267789 2| 2| 0| 0| 56 6.784856975 54723.567665 1| 1| 0| 0| 57 6.821191796 55016.627796 2| 2| 0| 0| 58 6.950723697 56061.373142 2| 2| 0| 0| 59 6.968877645 56207.794619 1| 1| 0| 0| 60 7.117500423 57406.518287 2| 2| 0| 0| 61 7.154695312 57706.515329 2| 2| 0| 0| 62 7.165239135 57791.557006 1| 1| 0| 0| 63 7.225983825 58281.496027 2| 2| 0| 0| 64 7.253175254 58500.809708 1| 1| 0| 0| 65 7.465553522 60213.756142 1| 1| 0| 0| 66 7.476782580 60304.324607 2| 2| 0| 0| 67 7.501162759 60500.964038 1| 1| 0| 0| 68 7.729836418 62345.341665 2| 2| 0| 0| 69 7.795606247 62875.811168 1| 1| 0| 0| 70 7.993724606 64473.743663 1| 1| 0| 0| 71 9.059706034 73071.464587 2| 2| 0| 0| 72 9.143393499 73746.449588 1| 1| 0| 0| 73 9.162699289 73902.161298 2| 2| 0| 0| 74 9.849128436 79438.586314 2| 2| 0| 0| 75 9.984132424 80527.467023 2| 2| 0| 0| 76 9.994240581 80608.994813 1| 1| 0| 0| 77 10.100610095 81466.922889 1| 1| 0| 0| 78 10.102696257 81483.748925 2| 2| 0| 0| 79 10.195446219 82231.827898 1| 1| 0| 0| 80 12.199825509 98398.238788 1| 1| 0| 0| 81 12.200665991 98405.017730 2| 2| 0| 0| 82 13.219006899 106618.491918 1| 1| 0| 0| 83 13.221368958 106637.543211 2| 2| 0| 0| 84 13.246391635 106839.364727 2| 2| 0| 0| ===================== Total CPU time : 0.0240 (NORMAL END OF PROGRAM) ***************************************************** ********** E N D of D I R A C output ********** ***************************************************** Date and time (Linux) : Sun Aug 24 10:38:06 2014 Host name : not found Dynamical Memory Usage Summary Mean allocation size (Mb) : 103.14 Largest 10 allocations 488.28 Mb at subroutine resolv_+0x10e for WORK in RESOLV 488.28 Mb at subroutine pamana_+0xf8 for WORK in PAMANA 488.28 Mb at subroutine psidhf_+0x10d for WORK in PSIDHF 488.28 Mb at subroutine pamset_+0x1b3b for WORK in PAMSET - 2 488.28 Mb at subroutine gmotra_+0x4ca1 for WORK in GMOTRA - part 2 488.28 Mb at subroutine gmotra_+0x6e97 for WORK in GMOTRA 488.28 Mb at subroutine pamset_+0xf8 for WORK in PAMSET - 1 488.28 Mb at subroutine MAIN__+0x2c2 for test allocation of work array in DIRAC mai 244.14 Mb at subroutine pamgos_+0x12fb for ee 244.14 Mb at subroutine pamgos_+0x12fb for ee Peak memory usage (Mb) : 732.00 reached at subroutine : pamgos_+0x12fb for variable : ee MEMGET high-water mark: 0.00 MB ***************************************************** >>>> Node 0, utime: 26, stime: 0, minflt: 103410, majflt: 0, nvcsw: 3, nivcsw: 444, maxrss: 187688 >>>> Total WALL time used in DIRAC: 26s