mirror of https://github.com/abinit/abinit.git
1155 lines
54 KiB
Plaintext
1155 lines
54 KiB
Plaintext
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.Version 10.1.4.5 of AIM, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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AIM comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Sat 14 Sep 2024.
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- ( at 06h44 )
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ECHO of the INPUT
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************************
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SURF 1
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CRIT 2
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ATOM 1
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GPSURF 1
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IRHO 1
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INPT 50
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NTHETA 5
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NPHI 5
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THETAMAX 1.5707963268E+00
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PHIMAX 1.5707963268E+00
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ATRAD 1.7000000000E+00
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RADSTP 3.0000000000E-02
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RATMIN 1.0000000000E+00
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MAXATD 8.0000000000E+00
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MAXCPD 5.0000000000E+00
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LGRAD2 1.0000000000E-04
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LSTEP2 1.0000000000E-04
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===============================================================================
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ECHO of the ABINIT file header
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First record :
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.codvsn,headform,fform = 10.1.4.5 80 52
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Second record :
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bantot,intxc,ixc,natom = 8 0 1 2
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ngfft(1:3),nkpt = 40 40 40 2
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nspden,nspinor = 1 1
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nsppol,nsym,npsp,ntypat = 1 48 2 2
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occopt,pertcase,usepaw = 1 0 0
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ecut,ecutdg,ecutsm = 7.0000000000E+01 7.0000000000E+01 0.0000000000E+00
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ecut_eff = 7.0000000000E+01
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qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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rprimd(1:3,1) = 0.0000000000E+00 3.7000000000E+00 3.7000000000E+00
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rprimd(1:3,2) = 3.7000000000E+00 0.0000000000E+00 3.7000000000E+00
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rprimd(1:3,3) = 3.7000000000E+00 3.7000000000E+00 0.0000000000E+00
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stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00 1.0000000000E-02
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Third record :
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istwfk= 1 1
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nband = 4 4
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npwarr= 2843 2842
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so_psp= 1 1
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symafm=
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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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symrel=
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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type = 1 2
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kptns = (max 50 k-points will be written)
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-2.500000E-01 5.000000E-01 0.000000E+00
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-2.500000E-01 0.000000E+00 0.000000E+00
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wtk =
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0.75 0.25
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occ =
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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tnons =
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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znucl= 8.00 12.00
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Pseudopotential info :
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title= Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
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znuclpsp= 8.00, zionpsp= 6.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
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lmnmax = 2
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title= Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
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znuclpsp= 12.00, zionpsp= 2.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
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lmnmax = 2
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Last record :
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residm,etot,fermie= 9.280287E-13 -1.779992588889E+01 2.710872E-01
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xred =
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0.000000E+00 0.000000E+00 0.000000E+00
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5.000000E-01 5.000000E-01 5.000000E-01
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End the ECHO of the ABINIT file header
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===============================================================================
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INVERSE OF RPRIMD:
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-0.13513514 0.13513514 0.13513514
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0.13513514 -0.13513514 0.13513514
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0.13513514 0.13513514 -0.13513514
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ATOMS (index,at.number,Zionic,position(xcart.))
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=======================================
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1 8.000000 6.000000 0.00000000 0.00000000 0.00000000
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2 12.000000 2.000000 3.70000000 3.70000000 3.70000000
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CRITICAL POINTS ANALYSIS
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========================
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ATOM:
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inxat : 1 inxcell : 172
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0.000000E+00 0.000000E+00 0.000000E+00
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NEIGHBORING ATOMS (atindex,cellindex,distance(in bohr)):
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2 116 3.70000000
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2 122 3.70000000
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2 123 3.70000000
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2 164 3.70000000
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2 165 3.70000000
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2 171 3.70000000
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1 123 5.23259018
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1 124 5.23259018
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1 130 5.23259018
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1 165 5.23259018
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1 166 5.23259018
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1 171 5.23259018
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1 173 5.23259018
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1 178 5.23259018
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1 179 5.23259018
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1 214 5.23259018
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1 220 5.23259018
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1 221 5.23259018
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2 74 6.40858799
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2 115 6.40858799
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2 117 6.40858799
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2 129 6.40858799
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2 158 6.40858799
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2 170 6.40858799
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2 172 6.40858799
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2 213 6.40858799
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1 117 7.40000000
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1 129 7.40000000
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1 131 7.40000000
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1 213 7.40000000
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1 215 7.40000000
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1 227 7.40000000
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BONDING CRITICAL POINTS (BCP)
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=============================
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Bonded atom (BAT) (indxatm,indxcell,position):
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2 164 -3.70000000 0.00000000 0.00000000
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%Bonding CP: -2.07068575 0.00000522 0.00000522
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%Eigenval. of Hessian: 0.56175837 -0.09133558 -0.12046498
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Eigenvec. of Hessian:
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- 0.99971196 0.02399980 -0.00000000
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- -0.01697042 0.70690311 -0.70710678
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- -0.01697042 0.70690311 0.70710678
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%Density and laplacian in CP: 0.05862122 0.34995781
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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2.07068575 1.62931425 3.70000000 0.55964480
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********************************************************************
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Bonded atom (BAT) (indxatm,indxcell,position):
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1 171 -3.70000000 -3.70000000 0.00000000
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%Bonding CP: -1.85000000 -1.85000000 0.00000000
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%Eigenval. of Hessian: 0.09538437 -0.00911034 -0.01484639
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Eigenvec. of Hessian:
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- 0.70706965 -0.70710678 0.00724637
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- 0.70706965 0.70710678 0.00724637
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- -0.01024792 -0.00000000 0.99994749
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%Density and laplacian in CP: 0.02530698 0.07142764
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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2.61629509 2.61629509 5.23259018 0.50000000
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********************************************************************
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Bonded atom (BAT) (indxatm,indxcell,position):
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1 165 -3.70000000 0.00000000 -3.70000000
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%Bonding CP: -1.85000000 0.00000000 -1.85000000
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%Eigenval. of Hessian: 0.09538437 -0.00911034 -0.01484639
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Eigenvec. of Hessian:
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- 0.70706965 -0.70710678 0.00724637
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- -0.01024792 0.00000000 0.99994749
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- 0.70706965 0.70710678 0.00724637
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%Density and laplacian in CP: 0.02530698 0.07142764
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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2.61629509 2.61629509 5.23259018 0.50000000
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********************************************************************
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Bonded atom (BAT) (indxatm,indxcell,position):
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1 220 -3.70000000 0.00000000 3.70000000
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%Bonding CP: -1.85000000 0.00000000 1.85000000
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%Eigenval. of Hessian: 0.09624884 -0.00795575 -0.01759510
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Eigenvec. of Hessian:
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- 0.70812182 0.70605596 -0.00696224
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- -0.00092935 0.01079223 0.99994133
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- -0.70608967 0.70807380 -0.00829839
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%Density and laplacian in CP: 0.02530698 0.07069799
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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2.61629509 2.61629509 5.23259018 0.50000000
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********************************************************************
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Bonded atom (BAT) (indxatm,indxcell,position):
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1 214 -3.70000000 3.70000000 0.00000000
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%Bonding CP: -1.85000000 1.85000000 0.00000000
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%Eigenval. of Hessian: 0.09624884 -0.00795575 -0.01759510
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Eigenvec. of Hessian:
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- 0.70812182 0.70605596 -0.00696224
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- -0.70608967 0.70807380 -0.00829839
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- -0.00092935 0.01079223 0.99994133
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%Density and laplacian in CP: 0.02530698 0.07069799
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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2.61629509 2.61629509 5.23259018 0.50000000
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********************************************************************
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Bonded atom (BAT) (indxatm,indxcell,position):
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2 122 0.00000000 -3.70000000 0.00000000
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%Bonding CP: 0.00000522 -2.07068575 0.00000522
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%Eigenval. of Hessian: 0.56175837 -0.09133558 -0.12046498
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Eigenvec. of Hessian:
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- -0.01697042 0.70690311 0.70710678
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- 0.99971196 0.02399980 0.00000000
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- -0.01697042 0.70690311 -0.70710678
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%Density and laplacian in CP: 0.05862122 0.34995781
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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2.07068575 1.62931425 3.70000000 0.55964480
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********************************************************************
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Bonded atom (BAT) (indxatm,indxcell,position):
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1 123 0.00000000 -3.70000000 -3.70000000
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%Bonding CP: 0.00000000 -1.85000000 -1.85000000
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%Eigenval. of Hessian: 0.09538437 -0.00911034 -0.01484639
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Eigenvec. of Hessian:
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- -0.01024792 0.00000000 0.99994749
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- 0.70706965 0.70710678 0.00724637
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- 0.70706965 -0.70710678 0.00724637
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%Density and laplacian in CP: 0.02530698 0.07142764
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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2.61629509 2.61629509 5.23259018 0.50000000
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********************************************************************
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Bonded atom (BAT) (indxatm,indxcell,position):
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1 178 0.00000000 -3.70000000 3.70000000
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%Bonding CP: 0.00000000 -1.85000000 1.85000000
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%Eigenval. of Hessian: 0.09624884 -0.00795575 -0.01759510
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Eigenvec. of Hessian:
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- -0.00092935 0.01079223 0.99994133
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- 0.70812182 0.70605596 -0.00696224
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- -0.70608967 0.70807380 -0.00829839
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|
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%Density and laplacian in CP: 0.02530698 0.07069799
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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2.61629509 2.61629509 5.23259018 0.50000000
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********************************************************************
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Bonded atom (BAT) (indxatm,indxcell,position):
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2 116 0.00000000 0.00000000 -3.70000000
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%Bonding CP: 0.00000522 0.00000522 -2.07068575
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%Eigenval. of Hessian: 0.56175837 -0.09133558 -0.12046498
|
|
Eigenvec. of Hessian:
|
|
- -0.01697042 0.70690311 -0.70710678
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- -0.01697042 0.70690311 0.70710678
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|
- 0.99971196 0.02399980 -0.00000000
|
|
|
|
%Density and laplacian in CP: 0.05862122 0.34995781
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|
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
|
|
2.07068575 1.62931425 3.70000000 0.55964480
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|
********************************************************************
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|
Bonded atom (BAT) (indxatm,indxcell,position):
|
|
2 171 0.00000000 0.00000000 3.70000000
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%Bonding CP: -0.00000522 -0.00000522 2.07068575
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|
%Eigenval. of Hessian: 0.49262965 -0.07073402 -0.09137964
|
|
Eigenvec. of Hessian:
|
|
- 0.01896811 -0.70710678 0.70685233
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|
- 0.01896811 0.70710678 0.70685233
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|
- 0.99964015 0.00000000 -0.02682495
|
|
|
|
%Density and laplacian in CP: 0.05862122 0.33051599
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|
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
|
|
2.07068575 1.62931425 3.70000000 0.55964480
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|
********************************************************************
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|
Bonded atom (BAT) (indxatm,indxcell,position):
|
|
1 166 0.00000000 3.70000000 -3.70000000
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|
%Bonding CP: 0.00000000 1.85000000 -1.85000000
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|
%Eigenval. of Hessian: 0.09631484 -0.00795218 -0.01778135
|
|
Eigenvec. of Hessian:
|
|
- -0.00000000 0.02135160 0.99977203
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- 0.70710678 0.70694558 -0.01509786
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|
- -0.70710678 0.70694558 -0.01509786
|
|
|
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%Density and laplacian in CP: 0.02530698 0.07058131
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|
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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|
2.61629509 2.61629509 5.23259018 0.50000000
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********************************************************************
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|
Bonded atom (BAT) (indxatm,indxcell,position):
|
|
1 221 0.00000000 3.70000000 3.70000000
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|
%Bonding CP: 0.00000000 1.85000000 1.85000000
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|
%Eigenval. of Hessian: 0.09539478 -0.00911034 -0.01869419
|
|
Eigenvec. of Hessian:
|
|
- 0.01388405 0.00000000 0.99990361
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- 0.70703862 0.70710678 -0.00981750
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- 0.70703862 -0.70710678 -0.00981750
|
|
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%Density and laplacian in CP: 0.02530698 0.06759026
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|
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
|
|
2.61629509 2.61629509 5.23259018 0.50000000
|
|
********************************************************************
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|
Bonded atom (BAT) (indxatm,indxcell,position):
|
|
2 165 0.00000000 3.70000000 0.00000000
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%Bonding CP: -0.00000522 2.07068575 -0.00000522
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|
%Eigenval. of Hessian: 0.49262965 -0.07073402 -0.09137964
|
|
Eigenvec. of Hessian:
|
|
- 0.01896811 -0.70710678 0.70685233
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|
- 0.99964015 -0.00000000 -0.02682495
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|
- 0.01896811 0.70710678 0.70685233
|
|
|
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%Density and laplacian in CP: 0.05862122 0.33051599
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
|
|
2.07068575 1.62931425 3.70000000 0.55964480
|
|
********************************************************************
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|
Bonded atom (BAT) (indxatm,indxcell,position):
|
|
1 130 3.70000000 -3.70000000 0.00000000
|
|
%Bonding CP: 1.85000000 -1.85000000 0.00000000
|
|
%Eigenval. of Hessian: 0.09624884 -0.00795575 -0.01759510
|
|
Eigenvec. of Hessian:
|
|
- -0.70608967 0.70807380 -0.00829839
|
|
- 0.70812182 0.70605596 -0.00696224
|
|
- -0.00092935 0.01079223 0.99994133
|
|
|
|
%Density and laplacian in CP: 0.02530698 0.07069799
|
|
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
|
|
2.61629509 2.61629509 5.23259018 0.50000000
|
|
********************************************************************
|
|
Bonded atom (BAT) (indxatm,indxcell,position):
|
|
1 124 3.70000000 0.00000000 -3.70000000
|
|
%Bonding CP: 1.85000000 0.00000000 -1.85000000
|
|
%Eigenval. of Hessian: 0.09631484 -0.00795218 -0.01778135
|
|
Eigenvec. of Hessian:
|
|
- 0.70710678 0.70694558 -0.01509786
|
|
- -0.00000000 0.02135160 0.99977203
|
|
- -0.70710678 0.70694558 -0.01509786
|
|
|
|
%Density and laplacian in CP: 0.02530698 0.07058131
|
|
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
|
|
2.61629509 2.61629509 5.23259018 0.50000000
|
|
********************************************************************
|
|
Bonded atom (BAT) (indxatm,indxcell,position):
|
|
1 179 3.70000000 0.00000000 3.70000000
|
|
%Bonding CP: 1.85000000 0.00000000 1.85000000
|
|
%Eigenval. of Hessian: 0.09539478 -0.00911034 -0.01869419
|
|
Eigenvec. of Hessian:
|
|
- 0.70703862 -0.70710678 -0.00981750
|
|
- 0.01388405 0.00000000 0.99990361
|
|
- 0.70703862 0.70710678 -0.00981750
|
|
|
|
%Density and laplacian in CP: 0.02530698 0.06759026
|
|
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
|
|
2.61629509 2.61629509 5.23259018 0.50000000
|
|
********************************************************************
|
|
Bonded atom (BAT) (indxatm,indxcell,position):
|
|
1 173 3.70000000 3.70000000 0.00000000
|
|
%Bonding CP: 1.85000000 1.85000000 0.00000000
|
|
%Eigenval. of Hessian: 0.09538437 -0.00911034 -0.01484639
|
|
Eigenvec. of Hessian:
|
|
- 0.70706965 -0.70710678 0.00724637
|
|
- 0.70706965 0.70710678 0.00724637
|
|
- -0.01024792 -0.00000000 0.99994749
|
|
|
|
%Density and laplacian in CP: 0.02530698 0.07142764
|
|
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
|
|
2.61629509 2.61629509 5.23259018 0.50000000
|
|
********************************************************************
|
|
Bonded atom (BAT) (indxatm,indxcell,position):
|
|
2 123 3.70000000 0.00000000 0.00000000
|
|
%Bonding CP: 2.07068575 -0.00000522 -0.00000522
|
|
%Eigenval. of Hessian: 0.49262965 -0.07073402 -0.09137964
|
|
Eigenvec. of Hessian:
|
|
- 0.99964015 0.00000000 -0.02682495
|
|
- 0.01896811 -0.70710678 0.70685233
|
|
- 0.01896811 0.70710678 0.70685233
|
|
|
|
%Density and laplacian in CP: 0.05862122 0.33051599
|
|
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
|
|
2.07068575 1.62931425 3.70000000 0.55964480
|
|
********************************************************************
|
|
Number of BCP found: 18
|
|
|
|
RING CRITICAL POINTS (RCP)
|
|
=============================
|
|
|
|
;Ring CP: -2.20102474 -1.49896583 0.00003223
|
|
%Eigenval. of Hessian: 0.08334410 0.01996769 -0.01890848
|
|
Eigenvec. of Hessian:
|
|
- 0.76926520 -0.63535277 0.06751233
|
|
- 0.63892571 0.76458468 -0.08475965
|
|
- 0.00223338 0.10833801 0.99411161
|
|
|
|
%Density and laplacian in CP: 0.02476938 0.08440330
|
|
********************************************************************
|
|
;Ring CP: -2.20102474 0.00003223 -1.49896583
|
|
%Eigenval. of Hessian: 0.08334410 0.01996769 -0.01890848
|
|
Eigenvec. of Hessian:
|
|
- 0.76926520 -0.63535277 0.06751233
|
|
- 0.00223338 0.10833801 0.99411161
|
|
- 0.63892571 0.76458468 -0.08475965
|
|
|
|
%Density and laplacian in CP: 0.02476938 0.08440330
|
|
********************************************************************
|
|
;Ring CP: -2.20080415 0.00001394 1.49919585
|
|
%Eigenval. of Hessian: 0.08513028 0.02090152 -0.01922397
|
|
Eigenvec. of Hessian:
|
|
- 0.70710678 0.70709767 -0.00359032
|
|
- -0.00000000 0.00507748 0.99998711
|
|
- -0.70710678 0.70709767 -0.00359032
|
|
|
|
%Density and laplacian in CP: 0.02476927 0.08680783
|
|
********************************************************************
|
|
;Ring CP: -2.20080415 1.49919585 0.00001394
|
|
%Eigenval. of Hessian: 0.08513028 0.02090152 -0.01922397
|
|
Eigenvec. of Hessian:
|
|
- 0.70710678 0.70709767 -0.00359032
|
|
- -0.70710678 0.70709767 -0.00359032
|
|
- 0.00000000 0.00507748 0.99998711
|
|
|
|
%Density and laplacian in CP: 0.02476927 0.08680783
|
|
********************************************************************
|
|
;Ring CP: -1.49895415 -2.20095079 0.00024598
|
|
%Eigenval. of Hessian: 0.08334971 0.01996303 -0.01890043
|
|
Eigenvec. of Hessian:
|
|
- 0.63886482 0.76463927 -0.08472618
|
|
- 0.76931599 -0.63528480 0.06757311
|
|
- 0.00215620 0.10835129 0.99411033
|
|
|
|
%Density and laplacian in CP: 0.02476938 0.08441231
|
|
********************************************************************
|
|
;Ring CP: -1.49896583 0.00003223 -2.20102474
|
|
%Eigenval. of Hessian: 0.08334410 0.01996769 -0.01890848
|
|
Eigenvec. of Hessian:
|
|
- 0.63892571 0.76458468 -0.08475965
|
|
- 0.00223338 0.10833801 0.99411161
|
|
- 0.76926520 -0.63535277 0.06751233
|
|
|
|
%Density and laplacian in CP: 0.02476938 0.08440330
|
|
********************************************************************
|
|
;Ring CP: -1.49919585 -0.00001394 2.20080415
|
|
%Eigenval. of Hessian: 0.07869903 0.02091099 -0.01486278
|
|
Eigenvec. of Hessian:
|
|
- -0.70710678 0.70700293 0.01211845
|
|
- 0.00000000 -0.01713808 0.99985313
|
|
- 0.70710678 0.70700293 0.01211845
|
|
|
|
%Density and laplacian in CP: 0.02476927 0.08474724
|
|
********************************************************************
|
|
;Ring CP: -1.49919585 2.20080415 -0.00001394
|
|
%Eigenval. of Hessian: 0.07869903 0.02091099 -0.01486278
|
|
Eigenvec. of Hessian:
|
|
- -0.70710678 0.70700293 0.01211845
|
|
- 0.70710678 0.70700293 0.01211845
|
|
- -0.00000000 -0.01713808 0.99985313
|
|
|
|
%Density and laplacian in CP: 0.02476927 0.08474724
|
|
********************************************************************
|
|
;Ring CP: 0.00024598 -2.20095079 -1.49895415
|
|
%Eigenval. of Hessian: 0.08334971 0.01996303 -0.01890043
|
|
Eigenvec. of Hessian:
|
|
- 0.00215620 0.10835129 0.99411033
|
|
- 0.76931599 -0.63528480 0.06757311
|
|
- 0.63886482 0.76463927 -0.08472618
|
|
|
|
%Density and laplacian in CP: 0.02476938 0.08441231
|
|
********************************************************************
|
|
;Ring CP: 0.00001394 -2.20080415 1.49919585
|
|
%Eigenval. of Hessian: 0.08513028 0.02090152 -0.01922397
|
|
Eigenvec. of Hessian:
|
|
- 0.00000000 0.00507748 0.99998711
|
|
- -0.70710678 0.70709767 -0.00359032
|
|
- 0.70710678 0.70709767 -0.00359032
|
|
|
|
%Density and laplacian in CP: 0.02476927 0.08680783
|
|
********************************************************************
|
|
;Ring CP: 0.00003223 -1.49896583 -2.20102474
|
|
%Eigenval. of Hessian: 0.08334410 0.01996769 -0.01890848
|
|
Eigenvec. of Hessian:
|
|
- 0.00223338 0.10833801 0.99411161
|
|
- 0.63892571 0.76458468 -0.08475965
|
|
- 0.76926520 -0.63535277 0.06751233
|
|
|
|
%Density and laplacian in CP: 0.02476938 0.08440330
|
|
********************************************************************
|
|
;Ring CP: -0.00001394 -1.49919585 2.20080415
|
|
%Eigenval. of Hessian: 0.07869903 0.02091099 -0.01486278
|
|
Eigenvec. of Hessian:
|
|
- 0.00000000 -0.01713808 0.99985313
|
|
- -0.70710678 0.70700293 0.01211845
|
|
- 0.70710678 0.70700293 0.01211845
|
|
|
|
%Density and laplacian in CP: 0.02476927 0.08474724
|
|
********************************************************************
|
|
;Ring CP: 0.00001394 1.49919585 -2.20080415
|
|
%Eigenval. of Hessian: 0.08513028 0.02090152 -0.01922397
|
|
Eigenvec. of Hessian:
|
|
- 0.00000000 0.00507748 0.99998711
|
|
- -0.70710678 0.70709767 -0.00359032
|
|
- 0.70710678 0.70709767 -0.00359032
|
|
|
|
%Density and laplacian in CP: 0.02476927 0.08680783
|
|
********************************************************************
|
|
;Ring CP: -0.00018137 1.49890076 2.20102316
|
|
%Eigenval. of Hessian: 0.08301713 0.02002684 -0.01556164
|
|
Eigenvec. of Hessian:
|
|
- -0.01722254 0.06629637 0.99765133
|
|
- 0.74509353 -0.66451801 0.05702145
|
|
- 0.66673759 0.74432561 -0.03795231
|
|
|
|
%Density and laplacian in CP: 0.02476938 0.08748234
|
|
********************************************************************
|
|
;Ring CP: -0.00001394 2.20080415 -1.49919585
|
|
%Eigenval. of Hessian: 0.07869903 0.02091099 -0.01486278
|
|
Eigenvec. of Hessian:
|
|
- -0.00000000 -0.01713808 0.99985313
|
|
- 0.70710678 0.70700293 0.01211845
|
|
- -0.70710678 0.70700293 0.01211845
|
|
|
|
%Density and laplacian in CP: 0.02476927 0.08474724
|
|
********************************************************************
|
|
;Ring CP: -0.00018137 2.20102316 1.49890076
|
|
%Eigenval. of Hessian: 0.08301713 0.02002684 -0.01556164
|
|
Eigenvec. of Hessian:
|
|
- -0.01722254 0.06629637 0.99765133
|
|
- 0.66673759 0.74432561 -0.03795231
|
|
- 0.74509353 -0.66451801 0.05702145
|
|
|
|
%Density and laplacian in CP: 0.02476938 0.08748234
|
|
********************************************************************
|
|
;Ring CP: 1.49919585 -2.20080415 0.00001394
|
|
%Eigenval. of Hessian: 0.08513028 0.02090152 -0.01922397
|
|
Eigenvec. of Hessian:
|
|
- 0.70710678 0.70709767 -0.00359032
|
|
- -0.70710678 0.70709767 -0.00359032
|
|
- 0.00000000 0.00507748 0.99998711
|
|
|
|
%Density and laplacian in CP: 0.02476927 0.08680783
|
|
********************************************************************
|
|
;Ring CP: 1.49919585 0.00001394 -2.20080415
|
|
%Eigenval. of Hessian: 0.08513028 0.02090152 -0.01922397
|
|
Eigenvec. of Hessian:
|
|
- 0.70710678 0.70709767 -0.00359032
|
|
- -0.00000000 0.00507748 0.99998711
|
|
- -0.70710678 0.70709767 -0.00359032
|
|
|
|
%Density and laplacian in CP: 0.02476927 0.08680783
|
|
********************************************************************
|
|
;Ring CP: 1.49905042 0.00025255 2.20104694
|
|
%Eigenval. of Hessian: 0.08334982 0.01996313 -0.01890014
|
|
Eigenvec. of Hessian:
|
|
- 0.76931787 -0.63528232 0.06757500
|
|
- 0.00215342 0.10835130 0.99411033
|
|
- 0.63886256 0.76464133 -0.08472462
|
|
|
|
%Density and laplacian in CP: 0.02476938 0.08441280
|
|
********************************************************************
|
|
;Ring CP: 1.49905042 2.20104694 0.00025255
|
|
%Eigenval. of Hessian: 0.08334982 0.01996313 -0.01890014
|
|
Eigenvec. of Hessian:
|
|
- 0.76931787 -0.63528232 0.06757500
|
|
- 0.63886256 0.76464133 -0.08472462
|
|
- 0.00215342 0.10835130 0.99411033
|
|
|
|
%Density and laplacian in CP: 0.02476938 0.08441280
|
|
********************************************************************
|
|
;Ring CP: 2.20080415 -1.49919585 -0.00001394
|
|
%Eigenval. of Hessian: 0.07869903 0.02091099 -0.01486278
|
|
Eigenvec. of Hessian:
|
|
- -0.70710678 0.70700293 0.01211845
|
|
- 0.70710678 0.70700293 0.01211845
|
|
- -0.00000000 -0.01713808 0.99985313
|
|
|
|
%Density and laplacian in CP: 0.02476927 0.08474724
|
|
********************************************************************
|
|
;Ring CP: 2.20080415 -0.00001394 -1.49919585
|
|
%Eigenval. of Hessian: 0.07869903 0.02091099 -0.01486278
|
|
Eigenvec. of Hessian:
|
|
- -0.70710678 0.70700293 0.01211845
|
|
- 0.00000000 -0.01713808 0.99985313
|
|
- 0.70710678 0.70700293 0.01211845
|
|
|
|
%Density and laplacian in CP: 0.02476927 0.08474724
|
|
********************************************************************
|
|
;Ring CP: 2.20104694 0.00025255 1.49905042
|
|
%Eigenval. of Hessian: 0.08334982 0.01996313 -0.01890014
|
|
Eigenvec. of Hessian:
|
|
- 0.63886256 0.76464133 -0.08472462
|
|
- 0.00215342 0.10835130 0.99411033
|
|
- 0.76931787 -0.63528232 0.06757500
|
|
|
|
%Density and laplacian in CP: 0.02476938 0.08441280
|
|
********************************************************************
|
|
;Ring CP: 2.20102316 1.49890076 -0.00018137
|
|
%Eigenval. of Hessian: 0.08301713 0.02002684 -0.01556164
|
|
Eigenvec. of Hessian:
|
|
- 0.66673759 0.74432561 -0.03795231
|
|
- 0.74509353 -0.66451801 0.05702145
|
|
- -0.01722254 0.06629637 0.99765133
|
|
|
|
%Density and laplacian in CP: 0.02476938 0.08748234
|
|
********************************************************************
|
|
Number of RCP found: 24
|
|
|
|
CAGE CRITICAL POINTS (CCP)
|
|
=============================
|
|
|
|
%Cage CP: -1.85000000 -1.85000000 -1.85000000
|
|
%Eigenval. of Hessian: 0.01639596 0.01113522 0.00646492
|
|
Eigenvec. of Hessian:
|
|
- 0.50826588 0.00000000 0.86120021
|
|
- 0.60896051 -0.70710678 -0.35939825
|
|
- 0.60896051 0.70710678 -0.35939825
|
|
|
|
%Density and laplacian in CP: 0.01441136 0.03399610
|
|
********************************************************************
|
|
%Cage CP: -1.85000000 -1.85000000 1.85000000
|
|
%Eigenval. of Hessian: 0.02122215 0.01745650 0.01104393
|
|
Eigenvec. of Hessian:
|
|
- -0.36998020 -0.70710678 0.60258995
|
|
- 0.85219088 -0.00000000 0.52323102
|
|
- -0.36998020 0.70710678 0.60258995
|
|
|
|
%Density and laplacian in CP: 0.01441136 0.04972258
|
|
********************************************************************
|
|
%Cage CP: -1.85000000 1.85000000 -1.85000000
|
|
%Eigenval. of Hessian: 0.02122215 0.01745650 0.01104393
|
|
Eigenvec. of Hessian:
|
|
- -0.36998020 -0.70710678 0.60258995
|
|
- -0.36998020 0.70710678 0.60258995
|
|
- 0.85219088 0.00000000 0.52323102
|
|
|
|
%Density and laplacian in CP: 0.01441136 0.04972258
|
|
********************************************************************
|
|
%Cage CP: -1.85000000 1.85000000 1.85000000
|
|
%Eigenval. of Hessian: 0.01639596 0.01113522 0.00646492
|
|
Eigenvec. of Hessian:
|
|
- 0.60896051 0.70710678 -0.35939825
|
|
- 0.60896051 -0.70710678 -0.35939825
|
|
- 0.50826588 0.00000000 0.86120021
|
|
|
|
%Density and laplacian in CP: 0.01441136 0.03399610
|
|
********************************************************************
|
|
%Cage CP: 1.85000000 -1.85000000 -1.85000000
|
|
%Eigenval. of Hessian: 0.02304087 0.01936499 0.01010890
|
|
Eigenvec. of Hessian:
|
|
- 0.00000000 -0.77326414 0.63408404
|
|
- -0.70710678 0.44836512 0.54678032
|
|
- 0.70710678 0.44836512 0.54678032
|
|
|
|
%Density and laplacian in CP: 0.01441136 0.05251477
|
|
********************************************************************
|
|
%Cage CP: 1.85000000 -1.85000000 1.85000000
|
|
%Eigenval. of Hessian: 0.01639596 0.01113522 0.00646492
|
|
Eigenvec. of Hessian:
|
|
- 0.60896051 -0.70710678 -0.35939825
|
|
- 0.50826588 0.00000000 0.86120021
|
|
- 0.60896051 0.70710678 -0.35939825
|
|
|
|
%Density and laplacian in CP: 0.01441136 0.03399610
|
|
********************************************************************
|
|
%Cage CP: 1.85000000 1.85000000 -1.85000000
|
|
%Eigenval. of Hessian: 0.01639596 0.01113522 0.00646492
|
|
Eigenvec. of Hessian:
|
|
- 0.60896051 -0.70710678 -0.35939825
|
|
- 0.60896051 0.70710678 -0.35939825
|
|
- 0.50826588 0.00000000 0.86120021
|
|
|
|
%Density and laplacian in CP: 0.01441136 0.03399610
|
|
********************************************************************
|
|
%Cage CP: 1.85000000 1.85000000 1.85000000
|
|
%Eigenval. of Hessian: 0.02122215 0.01745650 0.01104393
|
|
Eigenvec. of Hessian:
|
|
- -0.36998020 -0.70710678 0.60258995
|
|
- -0.36998020 0.70710678 0.60258995
|
|
- 0.85219088 0.00000000 0.52323102
|
|
|
|
%Density and laplacian in CP: 0.01441136 0.04972258
|
|
********************************************************************
|
|
Number of CCP found: 8
|
|
|
|
BCP-RCP-CCP 18 24 8
|
|
|
|
===============================
|
|
END OF CRITICAL POINTS ANALYSIS
|
|
|
|
|
|
BADER SURFACE DETERMINATION
|
|
===========================
|
|
|
|
Atom: 1 0.0000000000 0.0000000000 0.0000000000
|
|
Theta: 5 0.0000000000 1.5707963268
|
|
Phi: 5 0.0000000000 1.5707963268
|
|
|
|
DEVELOPMENT OF THE RADII DETERMINATIONS
|
|
========================================
|
|
|
|
Determination near the CPs:
|
|
|
|
BCP: (index,theta,phi) 1 0.15707938E+01 0.31415901E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
BCP: (index,theta,phi) 2 0.15707963E+01 -0.23561945E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
BCP: (index,theta,phi) 3 0.23561945E+01 0.31415927E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
BCP: (index,theta,phi) 4 0.78539816E+00 0.31415927E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.30751096E+00 0.12083110E+01 0.22236539E+01
|
|
- -1 0 0.30751096E+00 0.14971102E+01 0.22236246E+01
|
|
- 0 -1 0.69315383E+00 0.12083110E+01 0.27072376E+01
|
|
- 0 0 0.69315383E+00 0.14971102E+01 0.26307406E+01
|
|
- 1 -1 0.10471976E+01 0.12083110E+01 0.28164894E+01
|
|
- 1 0 0.10471976E+01 0.14971102E+01 0.25944364E+01
|
|
- 2 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- 2 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
|
|
BCP: (index,theta,phi) 5 0.15707963E+01 0.23561945E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
BCP: (index,theta,phi) 6 0.15707938E+01 -0.15707938E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
BCP: (index,theta,phi) 7 0.23561945E+01 -0.15707963E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
BCP: (index,theta,phi) 8 0.78539816E+00 -0.15707963E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 1 0.30751096E+00 0.73686177E-01 0.22236246E+01
|
|
- -1 2 0.30751096E+00 0.36248536E+00 0.22236612E+01
|
|
- 0 1 0.69315383E+00 0.73686177E-01 0.26307406E+01
|
|
- 0 2 0.69315383E+00 0.36248536E+00 0.27072528E+01
|
|
- 1 1 0.10471976E+01 0.73686177E-01 0.25944364E+01
|
|
- 1 2 0.10471976E+01 0.36248536E+00 0.28165016E+01
|
|
- 2 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- 2 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
|
|
BCP: (index,theta,phi) 9 0.31415927E+01 0.00000000E+00
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
BCP: (index,theta,phi) 10 0.00000000E+00 0.00000000E+00
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- 1 1 0.30751096E+00 0.73686177E-01 0.22236246E+01
|
|
- 1 2 0.30751096E+00 0.36248536E+00 0.22236612E+01
|
|
- 2 1 0.69315383E+00 0.73686177E-01 0.26307406E+01
|
|
- 2 2 0.69315383E+00 0.36248536E+00 0.27072528E+01
|
|
|
|
BCP: (index,theta,phi) 11 0.23561945E+01 0.15707963E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
BCP: (index,theta,phi) 12 0.78539816E+00 0.15707963E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.30751096E+00 0.12083110E+01 0.22236539E+01
|
|
- -1 0 0.30751096E+00 0.14971102E+01 0.22236246E+01
|
|
- 0 -1 0.69315383E+00 0.12083110E+01 0.27072376E+01
|
|
- 0 0 0.69315383E+00 0.14971102E+01 0.26307406E+01
|
|
- 1 -1 0.10471976E+01 0.12083110E+01 0.28164894E+01
|
|
- 1 0 0.10471976E+01 0.14971102E+01 0.25944364E+01
|
|
- 2 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- 2 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
|
|
BCP: (index,theta,phi) 13 0.15707988E+01 0.15707988E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
BCP: (index,theta,phi) 14 0.15707963E+01 -0.78539816E+00
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
BCP: (index,theta,phi) 15 0.23561945E+01 0.00000000E+00
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
BCP: (index,theta,phi) 16 0.78539816E+00 0.00000000E+00
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 1 0.30751096E+00 0.73686177E-01 0.22236246E+01
|
|
- -1 2 0.30751096E+00 0.36248536E+00 0.22236612E+01
|
|
- 0 1 0.69315383E+00 0.73686177E-01 0.26307406E+01
|
|
- 0 2 0.69315383E+00 0.36248536E+00 0.27072528E+01
|
|
- 1 1 0.10471976E+01 0.73686177E-01 0.25944364E+01
|
|
- 1 2 0.10471976E+01 0.36248536E+00 0.28165016E+01
|
|
- 2 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- 2 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
|
|
BCP: (index,theta,phi) 17 0.15707963E+01 0.78539816E+00
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- -1 0 0.13379321E+01 0.78539816E+00 0.26888217E+01
|
|
- -1 1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- -1 2 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
- 0 -1 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
- 0 0 0.15238690E+01 0.78539816E+00 0.26192200E+01
|
|
- 0 1 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
- 0 2 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
BCP: (index,theta,phi) 18 0.15707988E+01 -0.25226947E-05
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
;RCP: (index,theta,phi) 1 0.15707842E+01 -0.25437114E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
;RCP: (index,theta,phi) 2 0.21686776E+01 0.31415780E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
;RCP: (index,theta,phi) 3 0.97279706E+00 0.31415863E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.30751096E+00 0.12083110E+01 0.22236539E+01
|
|
- -1 0 0.30751096E+00 0.14971102E+01 0.22236246E+01
|
|
- 0 -1 0.69315383E+00 0.12083110E+01 0.27072376E+01
|
|
- 0 0 0.69315383E+00 0.14971102E+01 0.26307406E+01
|
|
- 1 -1 0.10471976E+01 0.12083110E+01 0.28164894E+01
|
|
- 1 0 0.10471976E+01 0.14971102E+01 0.25944364E+01
|
|
- 2 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- 2 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
|
|
;RCP: (index,theta,phi) 4 0.15707911E+01 0.25435934E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
;RCP: (index,theta,phi) 5 0.15707040E+01 -0.21686896E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
;RCP: (index,theta,phi) 6 0.25437114E+01 0.31415712E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
;RCP: (index,theta,phi) 7 0.59799927E+00 -0.31415834E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- 0 1 0.30751096E+00 0.73686177E-01 0.22236246E+01
|
|
- 0 2 0.30751096E+00 0.36248536E+00 0.22236612E+01
|
|
- 1 1 0.69315383E+00 0.73686177E-01 0.26307406E+01
|
|
- 1 2 0.69315383E+00 0.36248536E+00 0.27072528E+01
|
|
- 2 1 0.10471976E+01 0.73686177E-01 0.25944364E+01
|
|
- 2 2 0.10471976E+01 0.36248536E+00 0.28165016E+01
|
|
|
|
;RCP: (index,theta,phi) 8 0.15708016E+01 0.21687956E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
;RCP: (index,theta,phi) 9 0.21686896E+01 -0.15706846E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
;RCP: (index,theta,phi) 10 0.97279706E+00 -0.15707900E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.30751096E+00 0.73686177E-01 0.22236246E+01
|
|
- -1 2 0.30751096E+00 0.36248536E+00 0.22236612E+01
|
|
- 0 1 0.69315383E+00 0.73686177E-01 0.26307406E+01
|
|
- 0 2 0.69315383E+00 0.36248536E+00 0.27072528E+01
|
|
- 1 1 0.10471976E+01 0.73686177E-01 0.25944364E+01
|
|
- 1 2 0.10471976E+01 0.36248536E+00 0.28165016E+01
|
|
- 2 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- 2 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
|
|
;RCP: (index,theta,phi) 11 0.25437114E+01 -0.15707748E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
;RCP: (index,theta,phi) 12 0.59799927E+00 -0.15708056E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- 0 1 0.30751096E+00 0.73686177E-01 0.22236246E+01
|
|
- 0 2 0.30751096E+00 0.36248536E+00 0.22236612E+01
|
|
- 1 1 0.69315383E+00 0.73686177E-01 0.26307406E+01
|
|
- 1 2 0.69315383E+00 0.36248536E+00 0.27072528E+01
|
|
- 2 1 0.10471976E+01 0.73686177E-01 0.25944364E+01
|
|
- 2 2 0.10471976E+01 0.36248536E+00 0.28165016E+01
|
|
|
|
;RCP: (index,theta,phi) 13 0.25435934E+01 0.15707870E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
;RCP: (index,theta,phi) 14 0.59786139E+00 0.15709173E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- 0 -1 0.30751096E+00 0.12083110E+01 0.22236539E+01
|
|
- 0 0 0.30751096E+00 0.14971102E+01 0.22236246E+01
|
|
- 1 -1 0.69315383E+00 0.12083110E+01 0.27072376E+01
|
|
- 1 0 0.69315383E+00 0.14971102E+01 0.26307406E+01
|
|
- 2 -1 0.10471976E+01 0.12083110E+01 0.28164894E+01
|
|
- 2 0 0.10471976E+01 0.14971102E+01 0.25944364E+01
|
|
|
|
;RCP: (index,theta,phi) 15 0.21687956E+01 0.15708027E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
;RCP: (index,theta,phi) 16 0.97293494E+00 0.15708787E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.30751096E+00 0.12083110E+01 0.22236539E+01
|
|
- -1 0 0.30751096E+00 0.14971102E+01 0.22236246E+01
|
|
- 0 -1 0.69315383E+00 0.12083110E+01 0.27072376E+01
|
|
- 0 0 0.69315383E+00 0.14971102E+01 0.26307406E+01
|
|
- 1 -1 0.10471976E+01 0.12083110E+01 0.28164894E+01
|
|
- 1 0 0.10471976E+01 0.14971102E+01 0.25944364E+01
|
|
- 2 -1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- 2 0 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
|
|
;RCP: (index,theta,phi) 17 0.15707911E+01 -0.97279706E+00
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
;RCP: (index,theta,phi) 18 0.25435934E+01 0.92950153E-05
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
;RCP: (index,theta,phi) 19 0.59790282E+00 0.16847530E-03
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- 0 1 0.30751096E+00 0.73686177E-01 0.22236246E+01
|
|
- 0 2 0.30751096E+00 0.36248536E+00 0.22236612E+01
|
|
- 1 1 0.69315383E+00 0.73686177E-01 0.26307406E+01
|
|
- 1 2 0.69315383E+00 0.36248536E+00 0.27072528E+01
|
|
- 2 1 0.10471976E+01 0.73686177E-01 0.25944364E+01
|
|
- 2 2 0.10471976E+01 0.36248536E+00 0.28165016E+01
|
|
|
|
;RCP: (index,theta,phi) 20 0.15707015E+01 0.97289352E+00
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- -1 0 0.13379321E+01 0.78539816E+00 0.26888217E+01
|
|
- -1 1 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- -1 2 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
- 0 -1 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
- 0 0 0.15238690E+01 0.78539816E+00 0.26192200E+01
|
|
- 0 1 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
- 0 2 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
;RCP: (index,theta,phi) 21 0.15708016E+01 -0.59799927E+00
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
;RCP: (index,theta,phi) 22 0.21687956E+01 -0.63318097E-05
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
|
|
;RCP: (index,theta,phi) 23 0.97289352E+00 0.11474220E-03
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.30751096E+00 0.73686177E-01 0.22236246E+01
|
|
- -1 2 0.30751096E+00 0.36248536E+00 0.22236612E+01
|
|
- 0 1 0.69315383E+00 0.73686177E-01 0.26307406E+01
|
|
- 0 2 0.69315383E+00 0.36248536E+00 0.27072528E+01
|
|
- 1 1 0.10471976E+01 0.73686177E-01 0.25944364E+01
|
|
- 1 2 0.10471976E+01 0.36248536E+00 0.28165016E+01
|
|
- 2 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- 2 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
|
|
;RCP: (index,theta,phi) 24 0.15708644E+01 0.59786139E+00
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
- -1 0 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
- -1 1 0.13379321E+01 0.78539816E+00 0.26888217E+01
|
|
- -1 2 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
- 0 -1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
- 0 0 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
- 0 1 0.15238690E+01 0.78539816E+00 0.26192200E+01
|
|
- 0 2 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
|
|
The boundary angles:
|
|
====================
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
|
|
The complete Bader surface:
|
|
===========================
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
1 1 0.30751096E+00 0.73686177E-01 0.22236246E+01
|
|
1 2 0.30751096E+00 0.36248536E+00 0.22236612E+01
|
|
1 3 0.30751096E+00 0.78539816E+00 0.22237931E+01
|
|
1 4 0.30751096E+00 0.12083110E+01 0.22236539E+01
|
|
1 5 0.30751096E+00 0.14971102E+01 0.22236246E+01
|
|
2 1 0.69315383E+00 0.73686177E-01 0.26307406E+01
|
|
2 2 0.69315383E+00 0.36248536E+00 0.27072528E+01
|
|
2 3 0.69315383E+00 0.78539816E+00 0.29884919E+01
|
|
2 4 0.69315383E+00 0.12083110E+01 0.27072376E+01
|
|
2 5 0.69315383E+00 0.14971102E+01 0.26307406E+01
|
|
3 1 0.10471976E+01 0.73686177E-01 0.25944364E+01
|
|
3 2 0.10471976E+01 0.36248536E+00 0.28165016E+01
|
|
3 3 0.10471976E+01 0.78539816E+00 0.30210130E+01
|
|
3 4 0.10471976E+01 0.12083110E+01 0.28164894E+01
|
|
3 5 0.10471976E+01 0.14971102E+01 0.25944364E+01
|
|
4 1 0.13379321E+01 0.73686177E-01 0.21639796E+01
|
|
4 2 0.13379321E+01 0.36248536E+00 0.23936021E+01
|
|
4 3 0.13379321E+01 0.78539816E+00 0.26888217E+01
|
|
4 4 0.13379321E+01 0.12083110E+01 0.23935991E+01
|
|
4 5 0.13379321E+01 0.14971102E+01 0.21639796E+01
|
|
5 1 0.15238690E+01 0.73686177E-01 0.20820474E+01
|
|
5 2 0.15238690E+01 0.36248536E+00 0.22944622E+01
|
|
5 3 0.15238690E+01 0.78539816E+00 0.26192200E+01
|
|
5 4 0.15238690E+01 0.12083110E+01 0.22944646E+01
|
|
5 5 0.15238690E+01 0.14971102E+01 0.20820474E+01
|
|
|
|
The minimal and maximal radii:
|
|
|
|
2.0820474446 3.0210129651
|
|
|
|
CHARGE INTEGRATION
|
|
==================
|
|
Core density contribution:
|
|
|
|
2.00000397
|
|
|
|
Different density contributions: Core (only spherical part) and the rest
|
|
|
|
2.00000397 7.67969175
|
|
|
|
For atom number 1, the number of electrons in the Bader volume is 9.67969573
|
|
The nuclear charge is 8.0000000, so that the Bader charge is -1.67969573
|
|
|
|
|
|
TIME ANALYSIS
|
|
============
|
|
|
|
Time needed (seconds) - total, CP analyse, SURF determination:
|
|
|
|
- 1.29272301 0.36448298 0.91771299
|
|
|
|
+Total cpu time 1.293 and wall time 1.297 sec
|
|
|
|
aim : the run completed succesfully.
|