[Wien] "x nn" problem

Bing Zhou umbingz at cc.UManitoba.CA
Sat Oct 11 11:44:28 CEST 2003


Dear Kevin and Lukasz:

Thank you for your great help! Yes, I use A instead of a.u. when I input
the lattice constants using w2web. Now I attach my case.struct and
case.outputnn files with this email, could you please take a look for me
again?

Thanks!

Best wishes!



On Sat, 11 Oct 2003, Jorissen Kevin wrote:

> Hello Bing Zhou & Lukasz,
> the answer is much more simple.
>
> The "5" in "atom 5" corresponds to the number of an inequivalent atom class in case.struct.  Apparently, this class contains more than one atom in the unit cell, either because there is more than one entry for atom 5 in case.struct, or your lattice type (e.g. F) generates more positions.
> Nn verifies that NO atoms in the unit cell overlap, whether they belong to the same equivalency class or not.  In your case, the distance between two different atom positions both belonging to equivalency class 5 was calculated.
>
> So there is nothing strange about this.
>
> 1 a.u. is a rather small nearest neighbour distance, maybe you did input the lattice constants in A instead of a.u., as Lukasz suggested?
>
> Kevin.
>
> PS Lukasz, in fact, if you go to case.outputnn, you can find out exactly which atom positions correspond to a particular interatomic distance - nn tends to write endless lists of those.
>
> 	-----Oorspronkelijk bericht-----
> 	Van: Lukasz Plucinski [mailto:pluto at buphy.bu.edu]
> 	Verzonden: za 10/11/2003 1:35
> 	Aan: wien at zeus.theochem.tuwien.ac.at
> 	CC:
> 	Onderwerp: Re: [Wien] "x nn" problem
>
>
>
> 	> Why did my "init_lapw" give the distance between atom 5 and atom 5?
> 	>
> 	>
> 	>    ERROR !!!!!!!!!!!!!!!
> 	>  RMT(  5)=0.70000 AND RMT(  5)=0.70000
> 	>  SUMS TO 1.40000 GT NNN-DIST= 1.05157
>
> 	Hello,
>
> 	Difficult to answer. My guess:
>
> 	Distance 1.05157 is related to your lattice constant (and maybe you set it
> 	e.g. in eV instead of Ry when typing into w2web).
>
> 	Maybe the problem is also related to space group and inequivalent
> 	positions, I am not sure.
>
> 	You should probably attach 'struct' file. There was a discussion few days
> 	ago that the users should provide more information about their problems.
> 	Even if Prof. Blaha and few other experts are able to answer almost every
> 	question with minimum information included other guys (like me) may need
> 	some more. And then Prof. Blaha don't have to answer almost every single
> 	question himself :).
>
> 	What is the material ? How many atoms you have in the primitive cell ? -
> 	if its like 2 or 4 it would be very easy to find out where the distance
> 	of 1.05157 comes from.
>
> 	Regards,
>
> 	Lukasz
>
> 	_______________________________________________
> 	Wien mailing list
> 	Wien at zeus.theochem.tuwien.ac.at
> 	http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>



Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395
-------------- next part --------------
Ammonium Nitrate Phase 4                                                       
P   LATTICE,NONEQUIV.ATOMS:  659_Pmmn                                          
MODE OF CALC=RELA unit=ang                                                     
 10.856481 10.276335  9.339030 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.75000000 Y=0.25000000 Z=0.91640000
          MULT= 2          ISPLIT= 8
      -1: X=0.25000000 Y=0.75000000 Z=0.08360000
N          NPT=  781  R0=0.00010000 RMT=    1.1000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.60450000 Y=0.25000000 Z=0.81020000
          MULT= 4          ISPLIT= 8
      -2: X=0.39550000 Y=0.75000000 Z=0.18980000
      -2: X=0.10450000 Y=0.75000000 Z=0.18980000
      -2: X=0.89550000 Y=0.25000000 Z=0.81020000
H          NPT=  781  R0=0.00010000 RMT=    0.7000   Z:  1.0                   
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.75000000 Y=0.10110000 Z=0.03240000
          MULT= 4          ISPLIT= 8
      -3: X=0.25000000 Y=0.89890000 Z=0.96760000
      -3: X=0.25000000 Y=0.60110000 Z=0.96760000
      -3: X=0.75000000 Y=0.39890000 Z=0.03240000
H          NPT=  781  R0=0.00010000 RMT=    0.7000   Z:  1.0                   
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -4: X=0.25000000 Y=0.25000000 Z=0.50670000
          MULT= 2          ISPLIT= 8
      -4: X=0.75000000 Y=0.75000000 Z=0.49330000
N          NPT=  781  R0=0.00010000 RMT=    1.0000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.25000000 Y=0.25000000 Z=0.76290000
          MULT= 2          ISPLIT= 8
      -5: X=0.75000000 Y=0.75000000 Z=0.23710000
O          NPT=  781  R0=0.00010000 RMT=    1.2000   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.43420000 Y=0.25000000 Z=0.38320000
          MULT= 4          ISPLIT= 8
      -6: X=0.56580000 Y=0.75000000 Z=0.61680000
      -6: X=0.93420000 Y=0.75000000 Z=0.61680000
      -6: X=0.06580000 Y=0.25000000 Z=0.38320000
O          NPT=  781  R0=0.00010000 RMT=    1.2000   Z:  8.0                   
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       1
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       2
-1 0 0 0.5000000
 0-1 0 0.5000000
 0 0 1 0.0000000
       3
-1 0 0 0.0000000
 0 1 0 0.5000000
 0 0-1 0.0000000
       4
-1 0 0 0.5000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       5
 1 0 0 0.5000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       6
 1 0 0 0.0000000
 0-1 0 0.5000000
 0 0 1 0.0000000
       7
 1 0 0 0.5000000
 0 1 0 0.5000000
 0 0-1 0.0000000
       8
-------------- next part --------------
Ammonium Nitrate Phase 4                                                       
P                            6
             RELA
 10.856481 10.276335  9.339030 90.000000 90.000000 90.000000
      -1    0.75000000   0.25000000   0.91640000
                2
      -1    0.25000000   0.75000000   0.08360000
N          NPT=  781  R0=0.00010000 RMT=    1.1000   Z:  7.0
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
       2    0.60450000   0.25000000   0.81020000
                4
       2    0.39550000   0.75000000   0.18980000
       2    0.10450000   0.75000000   0.18980000
       2    0.89550000   0.25000000   0.81020000
H          NPT=  781  R0=0.00010000 RMT=    0.7000   Z:  1.0
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
       3    0.75000000   0.10110000   0.03240000
                4
       3    0.25000000   0.89890000   0.96760000
       3    0.25000000   0.60110000   0.96760000
       3    0.75000000   0.39890000   0.03240000
H          NPT=  781  R0=0.00010000 RMT=    0.7000   Z:  1.0
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
       4    0.25000000   0.25000000   0.50670000
                2
       4    0.75000000   0.75000000   0.49330000
N          NPT=  781  R0=0.00010000 RMT=    1.0000   Z:  7.0
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
       5    0.25000000   0.25000000   0.76290000
                2
       5    0.75000000   0.75000000   0.23710000
O          NPT=  781  R0=0.00010000 RMT=    1.2000   Z:  8.0
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
       6    0.43420000   0.25000000   0.38320000
                4
       6    0.56580000   0.75000000   0.61680000
       6    0.93420000   0.75000000   0.61680000
       6    0.06580000   0.25000000   0.38320000
O          NPT=  781  R0=0.00010000 RMT=    1.2000   Z:  8.0
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
 Bravais Matrix:
        1.00000        0.00000        0.00000
        0.00000        1.00000        0.00000
        0.00000        0.00000        1.00000

 ATOM:  1  EQUIV.  1  N          AT   0.75000   0.25000   0.91640
 RMT(  1)=1.10000 AND RMT(  2)=0.70000
 SUMS TO 1.80000  LT.  NN-DIST= 1.86517
 ATOM:  2  H         AT  0.6045  0.2500  0.8102 IS  1.86517 A.U.   0.98701 ANG
 ATOM:  2  H         AT  0.8955  0.2500  0.8102 IS  1.86517 A.U.   0.98701 ANG
 ATOM:  3  H         AT  0.7500  0.3989  1.0324 IS  1.87482 A.U.   0.99211 ANG
 ATOM:  3  H         AT  0.7500  0.1011  1.0324 IS  1.87482 A.U.   0.99211 ANG

 ATOM:  1  EQUIV.  2  N          AT   0.25000   0.75000   0.08360
 ATOM:  2  H         AT  0.3955  0.7500  0.1898 IS  1.86517 A.U.   0.98701 ANG
 ATOM:  2  H         AT  0.1045  0.7500  0.1898 IS  1.86517 A.U.   0.98701 ANG
 ATOM:  3  H         AT  0.2500  0.8989 -0.0324 IS  1.87482 A.U.   0.99211 ANG
 ATOM:  3  H         AT  0.2500  0.6011 -0.0324 IS  1.87482 A.U.   0.99211 ANG

 ATOM:  2  EQUIV.  1  H          AT   0.60450   0.25000   0.81020
 RMT(  2)=0.70000 AND RMT(  1)=1.10000
 SUMS TO 1.80000  LT.  NN-DIST= 1.86517
 ATOM:  1  N         AT  0.7500  0.2500  0.9164 IS  1.86517 A.U.   0.98701 ANG
 ATOM:  3  H         AT  0.7500  0.1011  1.0324 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  3  H         AT  0.7500  0.3989  1.0324 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  2  H         AT  0.8955  0.2500  0.8102 IS  3.15924 A.U.   1.67180 ANG

 ATOM:  2  EQUIV.  2  H          AT   0.39550   0.75000   0.18980
 ATOM:  1  N         AT  0.2500  0.7500  0.0836 IS  1.86517 A.U.   0.98701 ANG
 ATOM:  3  H         AT  0.2500  0.8989 -0.0324 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  3  H         AT  0.2500  0.6011 -0.0324 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  2  H         AT  0.1045  0.7500  0.1898 IS  3.15924 A.U.   1.67180 ANG

 ATOM:  2  EQUIV.  3  H          AT   0.10450   0.75000   0.18980
 ATOM:  1  N         AT  0.2500  0.7500  0.0836 IS  1.86517 A.U.   0.98701 ANG
 ATOM:  3  H         AT  0.2500  0.8989 -0.0324 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  3  H         AT  0.2500  0.6011 -0.0324 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  2  H         AT  0.3955  0.7500  0.1898 IS  3.15924 A.U.   1.67180 ANG

 ATOM:  2  EQUIV.  4  H          AT   0.89550   0.25000   0.81020
 ATOM:  1  N         AT  0.7500  0.2500  0.9164 IS  1.86517 A.U.   0.98701 ANG
 ATOM:  3  H         AT  0.7500  0.1011  1.0324 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  3  H         AT  0.7500  0.3989  1.0324 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  2  H         AT  0.6045  0.2500  0.8102 IS  3.15924 A.U.   1.67180 ANG

 ATOM:  3  EQUIV.  1  H          AT   0.75000   0.10110   0.03240
 RMT(  3)=0.70000 AND RMT(  1)=1.10000
 SUMS TO 1.80000  LT.  NN-DIST= 1.87482
 ATOM:  1  N         AT  0.7500  0.2500 -0.0836 IS  1.87482 A.U.   0.99211 ANG
 ATOM:  2  H         AT  0.6045  0.2500 -0.1898 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  2  H         AT  0.8955  0.2500 -0.1898 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  3  H         AT  0.7500  0.3989  0.0324 IS  3.06029 A.U.   1.61944 ANG

 ATOM:  3  EQUIV.  2  H          AT   0.25000   0.89890   0.96760
 ATOM:  1  N         AT  0.2500  0.7500  1.0836 IS  1.87482 A.U.   0.99211 ANG
 ATOM:  2  H         AT  0.3955  0.7500  1.1898 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  2  H         AT  0.1045  0.7500  1.1898 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  3  H         AT  0.2500  0.6011  0.9676 IS  3.06029 A.U.   1.61944 ANG

 ATOM:  3  EQUIV.  3  H          AT   0.25000   0.60110   0.96760
 ATOM:  1  N         AT  0.2500  0.7500  1.0836 IS  1.87482 A.U.   0.99211 ANG
 ATOM:  2  H         AT  0.3955  0.7500  1.1898 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  2  H         AT  0.1045  0.7500  1.1898 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  3  H         AT  0.2500  0.8989  0.9676 IS  3.06029 A.U.   1.61944 ANG

 ATOM:  3  EQUIV.  4  H          AT   0.75000   0.39890   0.03240
 ATOM:  1  N         AT  0.7500  0.2500 -0.0836 IS  1.87482 A.U.   0.99211 ANG
 ATOM:  2  H         AT  0.6045  0.2500 -0.1898 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  2  H         AT  0.8955  0.2500 -0.1898 IS  3.02369 A.U.   1.60007 ANG
 ATOM:  3  H         AT  0.7500  0.1011  0.0324 IS  3.06029 A.U.   1.61944 ANG

 ATOM:  4  EQUIV.  1  N          AT   0.25000   0.25000   0.50670
 RMT(  4)=1.00000 AND RMT(  6)=1.20000
 SUMS TO 2.20000  LT.  NN-DIST= 2.30853
 ATOM:  6  O         AT  0.4342  0.2500  0.3832 IS  2.30853 A.U.   1.22162 ANG
 ATOM:  6  O         AT  0.0658  0.2500  0.3832 IS  2.30853 A.U.   1.22162 ANG
 ATOM:  5  O         AT  0.2500  0.2500  0.7629 IS  2.39266 A.U.   1.26614 ANG

 ATOM:  4  EQUIV.  2  N          AT   0.75000   0.75000   0.49330
 ATOM:  6  O         AT  0.5658  0.7500  0.6168 IS  2.30853 A.U.   1.22162 ANG
 ATOM:  6  O         AT  0.9342  0.7500  0.6168 IS  2.30853 A.U.   1.22162 ANG
 ATOM:  5  O         AT  0.7500  0.7500  0.2371 IS  2.39266 A.U.   1.26614 ANG

 ATOM:  5  EQUIV.  1  O          AT   0.25000   0.25000   0.76290
 RMT(  5)=1.20000 AND RMT(  4)=1.00000
 SUMS TO 2.20000  LT.  NN-DIST= 2.39266
 ATOM:  4  N         AT  0.2500  0.2500  0.5067 IS  2.39266 A.U.   1.26614 ANG
 ATOM:  2  H         AT -0.1045  0.2500  0.8102 IS  3.87389 A.U.   2.04997 ANG
 ATOM:  2  H         AT  0.6045  0.2500  0.8102 IS  3.87389 A.U.   2.04997 ANG
 ATOM:  6  O         AT  0.4342  0.2500  0.3832 IS  4.07104 A.U.   2.15430 ANG
 ATOM:  6  O         AT  0.0658  0.2500  0.3832 IS  4.07104 A.U.   2.15430 ANG
 ATOM:  3  H         AT  0.2500 -0.1011  0.9676 IS  4.08319 A.U.   2.16073 ANG
 ATOM:  3  H         AT  0.2500  0.6011  0.9676 IS  4.08319 A.U.   2.16073 ANG

 ATOM:  5  EQUIV.  2  O          AT   0.75000   0.75000   0.23710
 ATOM:  4  N         AT  0.7500  0.7500  0.4933 IS  2.39266 A.U.   1.26614 ANG
 ATOM:  2  H         AT  0.3955  0.7500  0.1898 IS  3.87389 A.U.   2.04997 ANG
 ATOM:  2  H         AT  1.1045  0.7500  0.1898 IS  3.87389 A.U.   2.04997 ANG
 ATOM:  6  O         AT  0.5658  0.7500  0.6168 IS  4.07104 A.U.   2.15430 ANG
 ATOM:  6  O         AT  0.9342  0.7500  0.6168 IS  4.07104 A.U.   2.15430 ANG
 ATOM:  3  H         AT  0.7500  1.1011  0.0324 IS  4.08319 A.U.   2.16073 ANG
 ATOM:  3  H         AT  0.7500  0.3989  0.0324 IS  4.08319 A.U.   2.16073 ANG

 ATOM:  6  EQUIV.  1  O          AT   0.43420   0.25000   0.38320
 RMT(  6)=1.20000 AND RMT(  4)=1.00000
 SUMS TO 2.20000  LT.  NN-DIST= 2.30853
 ATOM:  4  N         AT  0.2500  0.2500  0.5067 IS  2.30853 A.U.   1.22162 ANG
 ATOM:  6  O         AT  0.0658  0.2500  0.3832 IS  3.99953 A.U.   2.11646 ANG
 ATOM:  5  O         AT  0.2500  0.2500  0.7629 IS  4.07104 A.U.   2.15430 ANG
 ATOM:  2  H         AT  0.6045  0.2500  0.8102 IS  4.39552 A.U.   2.32601 ANG

 ATOM:  6  EQUIV.  2  O          AT   0.56580   0.75000   0.61680
 ATOM:  4  N         AT  0.7500  0.7500  0.4933 IS  2.30853 A.U.   1.22162 ANG
 ATOM:  6  O         AT  0.9342  0.7500  0.6168 IS  3.99953 A.U.   2.11646 ANG
 ATOM:  5  O         AT  0.7500  0.7500  0.2371 IS  4.07104 A.U.   2.15430 ANG
 ATOM:  2  H         AT  0.3955  0.7500  0.1898 IS  4.39552 A.U.   2.32601 ANG

 ATOM:  6  EQUIV.  3  O          AT   0.93420   0.75000   0.61680
 ATOM:  4  N         AT  0.7500  0.7500  0.4933 IS  2.30853 A.U.   1.22162 ANG
 ATOM:  6  O         AT  0.5658  0.7500  0.6168 IS  3.99953 A.U.   2.11646 ANG
 ATOM:  5  O         AT  0.7500  0.7500  0.2371 IS  4.07104 A.U.   2.15430 ANG
 ATOM:  2  H         AT  1.1045  0.7500  0.1898 IS  4.39552 A.U.   2.32601 ANG

 ATOM:  6  EQUIV.  4  O          AT   0.06580   0.25000   0.38320
 ATOM:  4  N         AT  0.2500  0.2500  0.5067 IS  2.30853 A.U.   1.22162 ANG
 ATOM:  6  O         AT  0.4342  0.2500  0.3832 IS  3.99953 A.U.   2.11646 ANG
 ATOM:  5  O         AT  0.2500  0.2500  0.7629 IS  4.07104 A.U.   2.15430 ANG
 ATOM:  2  H         AT -0.1045  0.2500  0.8102 IS  4.39552 A.U.   2.32601 ANG


SHELL STRUCTURE for all ATOMS:
ATOM  | DISTANCE   #of NEIGHBORS   Z |
  1 | 1.865  2   1.0| 1.875  2   1.0| 5.546  2   8.0| 5.614  2   8.0|
  2 | 1.865  2   1.0| 1.875  2   1.0| 5.546  2   8.0| 5.614  2   8.0|
  3 | 1.865  1   7.0| 3.024  2   1.0| 3.159  1   1.0| 3.874  1   8.0|
  4 | 1.865  1   7.0| 3.024  2   1.0| 3.159  1   1.0| 3.874  1   8.0|
  5 | 1.865  1   7.0| 3.024  2   1.0| 3.159  1   1.0| 3.874  1   8.0|
  6 | 1.865  1   7.0| 3.024  2   1.0| 3.159  1   1.0| 3.874  1   8.0|
  7 | 1.875  1   7.0| 3.024  2   1.0| 3.060  1   1.0| 4.083  1   8.0|
  8 | 1.875  1   7.0| 3.024  2   1.0| 3.060  1   1.0| 4.083  1   8.0|
  9 | 1.875  1   7.0| 3.024  2   1.0| 3.060  1   1.0| 4.083  1   8.0|
 10 | 1.875  1   7.0| 3.024  2   1.0| 3.060  1   1.0| 4.083  1   8.0|
 11 | 2.309  2   8.0| 2.393  1   8.0| 4.780  2   1.0| 5.617  2   1.0|
 12 | 2.309  2   8.0| 2.393  1   8.0| 4.780  2   1.0| 5.617  2   1.0|
 13 | 2.393  1   7.0| 3.874  2   1.0| 4.071  2   8.0| 4.083  2   1.0|
 14 | 2.393  1   7.0| 3.874  2   1.0| 4.071  2   8.0| 4.083  2   1.0|
 15 | 2.309  1   7.0| 4.000  1   8.0| 4.071  1   8.0| 4.396  1   1.0|
 16 | 2.309  1   7.0| 4.000  1   8.0| 4.071  1   8.0| 4.396  1   1.0|
 17 | 2.309  1   7.0| 4.000  1   8.0| 4.071  1   8.0| 4.396  1   1.0|
 18 | 2.309  1   7.0| 4.000  1   8.0| 4.071  1   8.0| 4.396  1   1.0|
 

LISTING of INDEX of all EQUIVALENT ATOMS:
 
 ATOM:   1 and ATOM:   1 are equivalent
 ATOM:   1 and ATOM:   2 are equivalent
 
 ATOM:   3 and ATOM:   3 are equivalent
 ATOM:   3 and ATOM:   4 are equivalent
 ATOM:   3 and ATOM:   5 are equivalent
 ATOM:   3 and ATOM:   6 are equivalent
 
 ATOM:   7 and ATOM:   7 are equivalent
 ATOM:   7 and ATOM:   8 are equivalent
 ATOM:   7 and ATOM:   9 are equivalent
 ATOM:   7 and ATOM:  10 are equivalent
 
 ATOM:  11 and ATOM:  11 are equivalent
 ATOM:  11 and ATOM:  12 are equivalent
 
 ATOM:  13 and ATOM:  13 are equivalent
 ATOM:  13 and ATOM:  14 are equivalent
 
 ATOM:  15 and ATOM:  15 are equivalent
 ATOM:  15 and ATOM:  16 are equivalent
 ATOM:  15 and ATOM:  17 are equivalent
 ATOM:  15 and ATOM:  18 are equivalent
 

 ATOM KIND:   1  OLD and NEW MULTIPLICITY:     2   2

 ATOM KIND:   2  OLD and NEW MULTIPLICITY:     4   4

 ATOM KIND:   3  OLD and NEW MULTIPLICITY:     4   4

 ATOM KIND:   4  OLD and NEW MULTIPLICITY:     2   2

 ATOM KIND:   5  OLD and NEW MULTIPLICITY:     2   2

 ATOM KIND:   6  OLD and NEW MULTIPLICITY:     4   4


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