Job started on host LAPTOP-7MQLOENE

at Wed Dec 15 21:02:42 2021

+-------------------------------------------------+
| |
| CCC AA SSS TTTTT EEEEE PPPP |
| C A A S T E P P |
| C AAAA SS T EEE PPPP |
| C A A S T E P |
| CCC A A SSS T EEEEE P |
| |
+-------------------------------------------------+
| |
| Materials Studio CASTEP version 2017 |
| Ab Initio Total Energy Program |
| |
| Authors: |
| M. Segall, M. Probert, C. Pickard, P. Hasnip, |
| S. Clark, K. Refson, J. R. Yates, M. Payne |
| |
| Contributors: |
| P. Lindan, P. Haynes, J. White, V. Milman, |
| N. Govind, M. Gibson, P. Tulip, V. Cocula, |
| B. Montanari, D. Quigley, M. Glover, |
| L. Bernasconi, A. Perlov, M. Plummer, |
| E. McNellis, J. Meyer, J. Gale, D. Jochym |
| J. Aarons, B. Walker, R. Gillen, D. Jones |
| T. Green, I. J. Bush, C. J. Armstrong, |
| E. J. Higgins, E. L. Brown, M. S. McFly |
| |
| Copyright (c) 2000 - 2016 |
| |
| Please cite |
| |
| "First principles methods using CASTEP" |
| |
| Zeitschrift fuer Kristallographie |
| 220(5-6) pp. 567-570 (2005) |
| |
| S. J. Clark, M. D. Segall, C. J. Pickard, |
| P. J. Hasnip, M. J. Probert, K. Refson, |
| M. C. Payne |
| |
| in all publications arising from |
| your use of CASTEP |
| |
+-------------------------------------------------+

This version was compiled for x86_64-windows-msvc2008 on May 05 2016

Intel(R) Math Kernel Library Version 11.1.2
Fundamental constants values: CODATA 2010

License checkout of MS_castep successful

Atomic calculation performed for H: 1s1

Converged in 41 iterations to an ae energy of -12.488 eV

Identity difference: 2.63E-05

============================================================
| Pseudopotential Report - Date of generation 15-12-2021 |
------------------------------------------------------------
| Element: H Ionic charge: 1.00 Level of theory: PBE |
| Atomic Solver: Koelling-Harmon |
| |
| Reference Electronic Structure |
| Orbital Occupation Energy |
| 1s 1.000 -0.239 |
| |
| Pseudopotential Definition |
| Beta l e Rc scheme norm |
| 1 0 -0.239 0.599 qc 0 |
| 2 0 0.250 0.599 qc 0 |
| loc 1 0.000 0.599 pn 0 |
| |
| Augmentation charge Rinner = 0.421 |
| No partial core correction |
------------------------------------------------------------
| "1|0.6|9|10|15|10UU(qc=8)[]" |
------------------------------------------------------------
| Author: Chris J. Pickard, Cambridge University |
============================================================

Doing a self consistent calculation for the test configuration

Atomic calculation performed for H: 1s1

Converged in 41 iterations to an ae energy of -12.488 eV

---------------------------------------
AE eigenvalue nl 10 = -0.23860176
---------------------------------------
PS eigenvalue nl 10 = -0.23857601
---------------------------------------
Maximum eigenvalue error: 2.57E-05

Derived cutoff energies: C= 1 M= 6 F= 10 E= 20

***************************************

Atomic calculation performed for C: 1s2 2s2 2p2

Converged in 54 iterations to an ae energy of -1027.632 eV

Identity difference: 2.37E-04

============================================================
| Pseudopotential Report - Date of generation 15-12-2021 |
------------------------------------------------------------
| Element: C Ionic charge: 4.00 Level of theory: PBE |
| Atomic Solver: Koelling-Harmon |
| |
| Reference Electronic Structure |
| Orbital Occupation Energy |
 | 2s 2.000 -0.505 |
| 2p 2.000 -0.194 |
| |
| Pseudopotential Definition |
| Beta l e Rc scheme norm |
| 1 0 -0.505 1.395 qc 0 |
| 2 0 0.250 1.395 qc 0 |
| 3 1 -0.194 1.395 qc 0 |
| 4 1 0.250 1.395 qc 0 |
| loc 2 0.000 1.395 pn 0 |
| |
| Augmentation charge Rinner = 0.983 |
| Partial core correction Rc = 0.983 |
------------------------------------------------------------
| "2|1.4|11|12|14.7|20UU:21UU(qc=7)[]" |
------------------------------------------------------------
| Author: Chris J. Pickard, Cambridge University |
============================================================

Doing a self consistent calculation for the test configuration

Atomic calculation performed for C: 1s2 2s2 2p2

Converged in 54 iterations to an ae energy of -1027.632 eV

---------------------------------------
AE eigenvalue nl 10 = -10.04653081
AE eigenvalue nl 20 = -0.50533429
AE eigenvalue nl 21 = -0.19423807
---------------------------------------
PS eigenvalue nl 20 = -0.50531853
PS eigenvalue nl 21 = -0.19422214
---------------------------------------
Maximum eigenvalue error: 1.59E-05

Derived cutoff energies: C= 6 M= 10 F= 12 E= 16

***************************************

Atomic calculation performed for N: 1s2 2s2 2p3

Converged in 56 iterations to an ae energy of -1481.742 eV

Identity difference: 2.27E-04

============================================================
| Pseudopotential Report - Date of generation 15-12-2021 |
------------------------------------------------------------
| Element: N Ionic charge: 5.00 Level of theory: PBE |
| Atomic Solver: Koelling-Harmon |
| |
| Reference Electronic Structure |
| Orbital Occupation Energy |
| 2s 2.000 -0.683 |
| 2p 3.000 -0.261 |
| |
| Pseudopotential Definition |
| Beta l e Rc scheme norm |
 | 1 0 -0.683 1.100 qc 0 |
| 2 0 0.250 1.100 qc 0 |
| 3 1 -0.261 1.100 qc 0 |
| 4 1 0.250 1.100 qc 0 |
| loc 2 0.000 1.100 pn 0 |
| |
| Augmentation charge Rinner = 0.769 |
| Partial core correction Rc = 0.769 |
------------------------------------------------------------
| "2|1.1|12|16|19|20UU:21UU(qc=7)[]" |
------------------------------------------------------------
| Author: Chris J. Pickard, Cambridge University |
============================================================

Doing a self consistent calculation for the test configuration

Atomic calculation performed for N: 1s2 2s2 2p3

Converged in 56 iterations to an ae energy of -1481.742 eV

---------------------------------------
AE eigenvalue nl 10 = -14.13820921
AE eigenvalue nl 20 = -0.68290611
AE eigenvalue nl 21 = -0.26054797
---------------------------------------
PS eigenvalue nl 20 = -0.68291221
PS eigenvalue nl 21 = -0.26051708
---------------------------------------
Maximum eigenvalue error: 3.09E-05

Derived cutoff energies: C= 10 M= 15 F= 18 E= 23

***************************************

Atomic calculation performed for Zn: 1s2 2s2 2p6 3s2 3p6 3d10 4s2

Converged in 115 iterations to an ae energy of -48872.128 eV

Identity difference: 2.13E-04

============================================================
| Pseudopotential Report - Date of generation 15-12-2021 |
------------------------------------------------------------
| Element: Zn Ionic charge: 12.00 Level of theory: PBE |
| Atomic Solver: Koelling-Harmon |
| |
| Reference Electronic Structure |
| Orbital Occupation Energy |
| 3d 10.000 -0.373 |
| 4s 2.000 -0.220 |
| |
| Pseudopotential Definition |
| Beta l e Rc scheme norm |
| 1 0 -0.220 1.995 qc 0 |
| 2 0 0.250 1.995 qc 0 |
| 3 1 0.000 1.995 qc 0 |
| 4 1 0.250 1.995 qc 0 |
| 5 2 -0.373 1.995 qc 0 |
 | 6 2 0.250 1.995 qc 0 |
| loc 3 0.000 1.995 pn 0 |
| |
| Augmentation charge Rinner = 0.999 |
| Partial core correction Rc = 0.999 |
------------------------------------------------------------
| "3|2|2|1|11|12.8|14.5|40UU:41UU:32UU(qc=6)[]" |
------------------------------------------------------------
| Author: Chris J. Pickard, Cambridge University |
============================================================

Doing a self consistent calculation for the test configuration

Atomic calculation performed for Zn: 1s2 2s2 2p6 3s2 3p6 3d10 4s2

Converged in 115 iterations to an ae energy of -48872.128 eV

---------------------------------------
AE eigenvalue nl 10 = -350.06398677
AE eigenvalue nl 20 = -42.56787896
AE eigenvalue nl 21 = -36.89737008
AE eigenvalue nl 30 = -4.74919493
AE eigenvalue nl 31 = -3.06498588
AE eigenvalue nl 32 = -0.37265464
AE eigenvalue nl 40 = -0.21971923
---------------------------------------
PS eigenvalue nl 32 = -0.37249204
PS eigenvalue nl 40 = -0.21973641
---------------------------------------
Maximum eigenvalue error: 1.63E-04

Derived cutoff energies: C= 10 M= 13 F= 13 E= 15

***************************************

Pseudo atomic calculation performed for H 1s1

Converged in 13 iterations to a total energy of -12.4504 eV

Pseudo atomic calculation performed for C 2s2 2p2

Converged in 17 iterations to a total energy of -148.4943 eV

Pseudo atomic calculation performed for N 2s2 2p3

Converged in 21 iterations to a total energy of -267.8621 eV

Pseudo atomic calculation performed for Zn 3d10 4s2

Converged in 42 iterations to a total energy of -2035.5909 eV

Calculation not parallelised.

************************************ Title ************************************

CASTEP calculation from Materials Studio
***************************** General Parameters ******************************

output verbosity : normal (1)

write checkpoint data to : ZIF-8.check
type of calculation : single point energy
stress calculation : off
density difference calculation : off
electron localisation func (ELF) calculation : off
Hirshfeld analysis : on
unlimited duration calculation
timing information : on
memory usage estimate : on
write final potential to formatted file : off
write final density to formatted file : off
write BibTeX reference list : on
write OTFG pseudopotential files : on
checkpoint writing : both castep_bin and check files

output length unit : A

output mass unit : amu
output time unit : ps
output charge unit : e
output spin unit : hbar/2
output energy unit : eV
output force unit : eV/A
output velocity unit : A/ps
output pressure unit : GPa
output inv_length unit : 1/A
output frequency unit : cm-1
output force constant unit : eV/A**2
output volume unit : A**3
output IR intensity unit : (D/A)**2/amu
output dipole unit : D
output efield unit : eV/A/e
output entropy unit : J/mol/K

wavefunctions paging : none

random number generator seed : randomised (210242795)
data distribution : optimal for this architecture
optimization strategy : balance speed and memory

*********************** Exchange-Correlation Parameters ***********************

using functional : Perdew Burke Ernzerhof

relativistic treatment : Koelling-Harmon
DFT+D: Semi-empirical dispersion correction : off

************************* Pseudopotential Parameters **************************

pseudopotential representation : reciprocal space

<beta|phi> representation : reciprocal space
spin-orbit coupling : off

**************************** Basis Set Parameters *****************************

plane wave basis set cut-off : 435.4000 eV

size of standard grid : 1.5000
size of fine gmax : 16.0352 1/A
largest prime factor in FFT : 5
finite basis set correction : none

**************************** Electronic Parameters ****************************

number of electrons : 372.0

net charge of system : 0.000
treating system as non-spin-polarized
number of bands : 224

********************* Electronic Minimization Parameters **********************

Method: Treating system as metallic with density mixing treatment of electrons,

and number of SD steps : 1
and number of CG steps : 4

total energy / atom convergence tol. : 0.2000E-05 eV

eigen-energy convergence tolerance : 0.9107E-06 eV
max force / atom convergence tol. : ignored
convergence tolerance window : 3 cycles
max. number of SCF cycles : 100
number of fixed-spin iterations : 10
smearing scheme : Gaussian
smearing width : 0.1000 eV
Fermi energy convergence tolerance : 0.2721E-13 eV
periodic dipole correction : NONE

************************** Density Mixing Parameters **************************

density-mixing scheme : Pulay

max. length of mixing history : 20
charge density mixing amplitude : 0.5000
cut-off energy for mixing : 435.4 eV
charge density mixing g-vector : 1.500 1/A

*********************** Population Analysis Parameters ************************

Population analysis with cutoff : 3.000 A

*******************************************************************************

-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
6.9723285 -12.0429109 4.9187676 0.4505801 -0.2608666 0.0000000
6.9723285 12.0429109 4.9187676 0.4505801 0.2608666 0.0000000
0.0000000 0.0000000 14.7363000 -0.3007945 0.0000000 0.4263747

Lattice parameters(A) Cell Angles

a = 14.759382 alpha = 70.533005
b = 14.759382 beta = 70.533005
c = 14.736300 gamma = 109.362722

Current cell volume = 2474.729675 A**3

-------------------------------
Cell Contents
 -------------------------------
Total number of ions in cell = 102
Total number of species in cell = 4
Max number of any one species = 36

xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x H 1 -0.113365 0.113555 -0.474740 x
x H 2 -0.330010 0.433160 -0.548665 x
x H 3 -0.885515 -0.390865 0.773650 x
x H 4 -0.687490 -0.125935 0.241170 x
x H 5 -0.590355 -0.475565 0.362345 x
x H 6 -0.880185 -0.545005 0.114800 x
x H 7 -0.118975 0.765965 -0.336325 x
x H 8 -0.431185 0.233795 -0.115300 x
x H 9 -0.240265 0.312390 0.125415 x
x H 10 -0.771545 0.115985 0.411690 x
x H 11 -0.452540 -0.330555 -0.433000 x
x H 12 -0.506445 -0.114510 -0.112140 x
x H 13 -0.999515 -0.546445 0.347760 x
x H 14 -0.201615 0.340670 -0.341340 x
x H 15 -0.999345 -0.363900 0.545655 x
x H 16 -0.783170 -0.453350 0.453005 x
x H 17 -0.544950 -0.339120 -0.001190 x
x H 18 0.113555 -0.113365 -0.474740 x
x H 19 0.433160 -0.330010 -0.548665 x
x H 20 -0.390865 -0.885515 0.773650 x
x H 21 -0.125935 -0.687490 0.241170 x
x H 22 -0.475565 -0.590355 0.362345 x
x H 23 -0.545005 -0.880185 0.114800 x
x H 24 0.765965 -0.118975 -0.336325 x
x H 25 0.233795 -0.431185 -0.115300 x
x H 26 0.312390 -0.240265 0.125415 x
x H 27 0.115985 -0.771545 0.411690 x
x H 28 -0.330555 -0.452540 -0.433000 x
x H 29 -0.114510 -0.506445 -0.112140 x
x H 30 -0.546445 -0.999515 0.347760 x
x H 31 0.340670 -0.201615 -0.341340 x
x H 32 -0.363900 -0.999345 0.545655 x
x H 33 -0.453350 -0.783170 0.453005 x
x H 34 -0.339120 -0.544950 -0.001190 x
x H 35 -0.643625 -0.643625 0.188850 x
x H 36 -0.453475 -0.453475 -0.209830 x
x C 1 -0.055880 0.201015 -0.529015 x
x C 2 -0.304615 0.429960 -0.487650 x
x C 3 -0.942920 -0.401725 0.743075 x
x C 4 -0.706335 -0.210485 0.267610 x
x C 5 -0.585315 -0.528210 0.327160 x
x C 6 -0.793980 -0.484690 0.056625 x
x C 7 -0.205160 0.737725 -0.311060 x
x C 8 -0.428010 0.262620 -0.057620 x
x C 9 -0.267295 0.293680 0.210160 x
x C 10 -0.741905 0.058105 0.414450 x
x C 11 -0.513170 -0.304785 -0.430310 x
x C 12 -0.459195 -0.056870 -0.200095 x
x C 13 -0.999320 -0.623500 0.379575 x
x C 14 -0.238110 0.380230 -0.380890 x
x C 15 -0.999600 -0.385995 0.623250 x
x C 16 -0.755620 -0.379375 0.379120 x
x C 17 -0.621035 -0.378365 -0.000935 x
x C 18 0.201015 -0.055880 -0.529015 x
x C 19 0.429960 -0.304615 -0.487650 x
x C 20 -0.401725 -0.942920 0.743075 x
x C 21 -0.210485 -0.706335 0.267610 x
x C 22 -0.528210 -0.585315 0.327160 x
x C 23 -0.484690 -0.793980 0.056625 x
x C 24 0.737725 -0.205160 -0.311060 x
x C 25 0.262620 -0.428010 -0.057620 x
x C 26 0.293680 -0.267295 0.210160 x
x C 27 0.058105 -0.741905 0.414450 x
x C 28 -0.304785 -0.513170 -0.430310 x
x C 29 -0.056870 -0.459195 -0.200095 x
x C 30 -0.623500 -0.999320 0.379575 x
x C 31 0.380230 -0.238110 -0.380890 x
x C 32 -0.385995 -0.999600 0.623250 x
x C 33 -0.379375 -0.755620 0.379120 x
x C 34 -0.378365 -0.621035 -0.000935 x
x C 35 -0.614750 -0.614750 0.237410 x
x C 36 -0.377770 -0.377770 -0.245660 x
x N 1 -0.092135 0.276490 -0.551335 x
x N 2 -0.262315 0.362260 -0.456035 x
x N 3 -0.906740 -0.355370 0.630865 x
x N 4 -0.737580 -0.281895 0.374870 x
x N 5 -0.640235 -0.547035 0.270075 x
x N 6 -0.719860 -0.452930 0.092385 x
x N 7 -0.278765 0.628125 -0.269530 x
x N 8 -0.360490 0.372465 -0.093910 x
x N 9 -0.374545 0.262440 0.281225 x
x N 10 -0.630435 0.093800 0.356430 x
x N 11 -0.545000 -0.262595 -0.362510 x
x N 12 -0.449100 -0.092700 -0.276405 x
x N 13 0.276490 -0.092135 -0.551335 x
x N 14 0.362260 -0.262315 -0.456035 x
x N 15 -0.355370 -0.906740 0.630865 x
x N 16 -0.281895 -0.737580 0.374870 x
x N 17 -0.547035 -0.640235 0.270075 x
x N 18 -0.452930 -0.719860 0.092385 x
x N 19 0.628125 -0.278765 -0.269530 x
x N 20 0.372465 -0.360490 -0.093910 x
x N 21 0.262440 -0.374545 0.281225 x
x N 22 0.093800 -0.630435 0.356430 x
x N 23 -0.262595 -0.545000 -0.362510 x
x N 24 -0.092700 -0.449100 -0.276405 x
x Zn 1 -0.249305 0.249220 -0.499870 x
x Zn 2 -0.750020 -0.500435 0.249965 x
x Zn 3 -0.249300 0.500305 -0.250275 x
x Zn 4 0.249220 -0.249305 -0.499870 x
x Zn 5 -0.500435 -0.750020 0.249965 x
x Zn 6 0.500305 -0.249300 -0.250275 x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx

No user defined ionic velocities

-------------------------------
Details of Species
 -------------------------------

Mass of species in AMU

H 1.0080000
C 12.0109997
N 14.0070000
Zn 65.3799973

Electric Quadrupole Moment (Barn)

H 0.0028600 Isotope 2
C 0.0332700 Isotope 11
N 0.0204400 Isotope 14
Zn 0.1500000 Isotope 67

Files used for pseudopotentials:

H 1|0.6|9|10|15|10UU(qc=8)[]
C 2|1.4|11|12|14.7|20UU:21UU(qc=7)[]
N 2|1.1|12|16|19|20UU:21UU(qc=7)[]
Zn 3|2|2|1|11|12.8|14.5|40UU:41UU:32UU(qc=6)[]

-------------------------------
k-Points For BZ Sampling
-------------------------------
MP grid size for SCF calculation is 2 2 2
with an offset of 0.000 0.000 0.000
Number of kpoints used = 3

-------------------------------
Symmetry and Constraints
-------------------------------

Maximum deviation from symmetry = 0.518100E-14 ANG

Number of symmetry operations = 2

There are no ionic constraints specified or generated for this cell
Point group of crystal = 3: Cs, m, m
Space group of crystal = 8: Cm, C -2y

Set iprint > 1 for details on symmetry rotations/translations

Centre of mass is NOT constrained

Number of cell constraints= 2

Cell constraints are: 1 1 3 4 4 6

External pressure/stress (GPa)

0.00000 0.00000 0.00000
0.00000 0.00000
0.00000

+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+

| Memory Disk |
| Baseline code, static data and system overhead 0.0 MB 0.0 MB |
| BLAS internal memory storage 0.0 MB 0.0 MB |
| Model and support data 1205.6 MB 973.2 MB |
| Electronic energy minimisation requirements 1319.6 MB 0.0 MB |
| Force calculation requirements 66.4 MB 0.0 MB |
| ----------------------------- |
| Approx. total storage required per process 2525.2 MB 973.2 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Fermi Energy gain Timer <-- SCF
energy per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -1.67407704E+004 0.00000000E+000 52.34 <-- SCF
1 -2.33144079E+004 1.32711524E+000 6.44474265E+001 258.97 <-- SCF
2 -2.50755148E+004 -1.65557649E+000 1.72657537E+001 426.91 <-- SCF
3 -2.51693603E+004 -1.53070909E+000 9.20054416E-001 605.72 <-- SCF
4 -2.51212705E+004 -2.58657133E-001 -4.71468868E-001 797.98 <-- SCF
5 -2.51128874E+004 3.73612034E-001 -8.21873339E-002 1010.03 <-- SCF
6 -2.51121333E+004 4.33673577E-001 -7.39266711E-003 1234.11 <-- SCF
7 -2.51118120E+004 5.08953424E-001 -3.15069820E-003 1406.23 <-- SCF
8 -2.51117375E+004 5.41895515E-001 -7.30519987E-004 1615.88 <-- SCF
9 -2.51116371E+004 6.18863632E-001 -9.83759302E-004 1776.94 <-- SCF
10 -2.51116228E+004 7.27890852E-001 -1.40452983E-004 1933.62 <-- SCF
11 -2.51116120E+004 8.22343883E-001 -1.05843835E-004 2091.91 <-- SCF
12 -2.51116366E+004 8.84984793E-001 2.41760939E-004 2241.25 <-- SCF
13 -2.51116541E+004 9.08818627E-001 1.71443001E-004 2389.70 <-- SCF
14 -2.51116694E+004 9.04740297E-001 1.50106422E-004 2524.83 <-- SCF
15 -2.51116807E+004 8.97393347E-001 1.10097410E-004 2648.41 <-- SCF
16 -2.51116859E+004 8.94713188E-001 5.10426748E-005 2786.31 <-- SCF
17 -2.51116887E+004 8.92094721E-001 2.78630961E-005 2913.80 <-- SCF
18 -2.51116893E+004 8.91279818E-001 6.02378276E-006 3056.47 <-- SCF
19 -2.51116894E+004 8.91324796E-001 8.49236622E-007 3187.50 <-- SCF
20 -2.51116894E+004 8.90964113E-001 1.76490046E-007 3314.16 <-- SCF
------------------------------------------------------------------------ <-- SCF

Final energy, E = -25111.68944521 eV

Final free energy (E-TS) = -25111.68944521 eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS) = -25111.68944521 eV

Writing analysis data to ZIF-8.castep_bin

Writing model to ZIF-8.check

***************** Symmetrised Forces *****************

* *
* Cartesian components (eV/A) *
* -------------------------------------------------- *
* x y z *
* *
* H 1 -0.32636 -0.13460 0.02890 *
* H 2 -0.04538 0.13328 -0.33925 *
* H 3 0.14349 -0.18322 0.28075 *
* H 4 0.24048 0.24276 0.01636 *
* H 5 0.11873 0.20989 0.26466 *
* H 6 -0.33101 0.10059 0.01357 *
* H 7 0.26534 -0.21853 0.05901 *
* H 8 -0.08673 -0.10410 -0.31881 *
* H 9 0.12244 -0.03254 -0.32282 *
* H 10 0.03194 0.35284 0.03176 *
* H 11 0.08300 -0.35814 0.02824 *
* H 12 -0.22839 -0.03174 0.27116 *
* H 13 0.16819 0.32261 -0.04401 *
* H 14 -0.01459 -0.31969 0.20195 *
* H 15 0.04974 0.10348 -0.34509 *
* H 16 -0.24523 -0.17997 0.20097 *
* H 17 0.27681 -0.14770 0.20520 *
* H 18 -0.32636 0.13460 0.02890 *
* H 19 -0.04538 -0.13328 -0.33925 *
* H 20 0.14349 0.18322 0.28075 *
* H 21 0.24048 -0.24276 0.01636 *
* H 22 0.11873 -0.20989 0.26466 *
* H 23 -0.33101 -0.10059 0.01357 *
* H 24 0.26534 0.21853 0.05901 *
* H 25 -0.08673 0.10410 -0.31881 *
* H 26 0.12244 0.03254 -0.32282 *
* H 27 0.03194 -0.35284 0.03176 *
* H 28 0.08300 0.35814 0.02824 *
* H 29 -0.22839 0.03174 0.27116 *
* H 30 0.16819 -0.32261 -0.04401 *
* H 31 -0.01459 0.31969 0.20195 *
* H 32 0.04974 -0.10348 -0.34509 *
* H 33 -0.24523 0.17997 0.20097 *
* H 34 0.27681 0.14770 0.20520 *
* H 35 -0.15050 0.00000 -0.35280 *
* H 36 -0.34718 0.00000 -0.06441 *
* C 1 0.30770 0.24110 -0.03635 *
* C 2 0.03230 -0.21140 0.31895 *
* C 3 -0.06032 0.16910 -0.34510 *
* C 4 -0.28245 -0.27183 0.08035 *
* C 5 -0.14282 -0.16057 -0.31459 *
* C 6 0.34676 -0.13452 0.06582 *
* C 7 -0.36315 0.13997 -0.08628 *
* C 8 0.19432 0.13686 0.30771 *
* C 9 -0.19751 0.13025 0.32444 *
* C 10 0.05721 -0.38272 -0.04517 *
* C 11 -0.06170 0.37920 0.04575 *
* C 12 0.17895 -0.02678 -0.33715 *
* C 13 -0.30824 -0.49735 0.07996 *
* C 14 0.02549 0.51044 -0.32349 *
* C 15 -0.11733 -0.15422 0.55812 *
* C 16 0.39694 0.31614 -0.32759 *
* C 17 -0.46920 0.22003 -0.29648 *
* C 18 0.30770 -0.24110 -0.03635 *
* C 19 0.03230 0.21140 0.31895 *
* C 20 -0.06032 -0.16910 -0.34510 *
* C 21 -0.28245 0.27183 0.08035 *
* C 22 -0.14282 0.16057 -0.31459 *
* C 23 0.34676 0.13452 0.06582 *
* C 24 -0.36315 -0.13997 -0.08628 *
* C 25 0.19432 -0.13686 0.30771 *
* C 26 -0.19751 -0.13025 0.32444 *
* C 27 0.05721 0.38272 -0.04517 *
* C 28 -0.06170 -0.37920 0.04575 *
* C 29 0.17895 0.02678 -0.33715 *
* C 30 -0.30824 0.49735 0.07996 *
* C 31 0.02549 -0.51044 -0.32349 *
* C 32 -0.11733 0.15422 0.55812 *
* C 33 0.39694 -0.31614 -0.32759 *
* C 34 -0.46920 -0.22003 -0.29648 *
* C 35 0.24441 0.00000 0.54110 *
 * C 36 0.58280 0.00000 0.13516 *
* N 1 0.10311 0.11653 -0.01151 *
* N 2 -0.05532 -0.12474 0.05668 *
* N 3 0.02452 0.08982 -0.10463 *
* N 4 -0.09417 -0.05574 0.08614 *
* N 5 -0.11110 -0.01885 -0.17261 *
* N 6 0.14763 -0.01486 0.09282 *
* N 7 -0.12167 -0.01020 -0.02142 *
* N 8 0.11636 -0.01309 0.09048 *
* N 9 -0.07500 0.07986 0.06132 *
* N 10 0.03969 -0.12582 -0.05169 *
* N 11 -0.01910 0.11400 0.09984 *
* N 12 0.04236 -0.04119 -0.14774 *
* N 13 0.10311 -0.11653 -0.01151 *
* N 14 -0.05532 0.12474 0.05668 *
* N 15 0.02452 -0.08982 -0.10463 *
* N 16 -0.09417 0.05574 0.08614 *
* N 17 -0.11110 0.01885 -0.17261 *
* N 18 0.14763 0.01486 0.09282 *
* N 19 -0.12167 0.01020 -0.02142 *
* N 20 0.11636 0.01309 0.09048 *
* N 21 -0.07500 -0.07986 0.06132 *
* N 22 0.03969 0.12582 -0.05169 *
* N 23 -0.01910 -0.11400 0.09984 *
* N 24 0.04236 0.04119 -0.14774 *
* Zn 1 0.02096 -0.06661 0.00898 *
* Zn 2 0.00700 -0.01971 -0.02610 *
* Zn 3 0.05056 -0.05308 0.00844 *
* Zn 4 0.02096 0.06661 0.00898 *
* Zn 5 0.00700 0.01971 -0.02610 *
* Zn 6 0.05056 0.05308 0.00844 *
* *
******************************************************

Pseudo atomic calculation performed for H 1s1

Converged in 13 iterations to a total energy of -12.4504 eV

Pseudo atomic calculation performed for C 2s2 2p2

Converged in 17 iterations to a total energy of -148.4943 eV

Pseudo atomic calculation performed for N 2s2 2p3

Converged in 21 iterations to a total energy of -267.8621 eV

Pseudo atomic calculation performed for Zn 3d10 4s2

Converged in 42 iterations to a total energy of -2035.5909 eV

Charge spilling parameter for spin component 1 = 0.96%

Atomic Populations (Mulliken)

-----------------------------
Species Ion s p d f Total Charge (e)
==============================================================
H 1 0.76 0.00 0.00 0.00 0.76 0.24
H 2 0.76 0.00 0.00 0.00 0.76 0.24
H 3 0.76 0.00 0.00 0.00 0.76 0.24
H 4 0.76 0.00 0.00 0.00 0.76 0.24
H 5 0.76 0.00 0.00 0.00 0.76 0.24
H 6 0.76 0.00 0.00 0.00 0.76 0.24
H 7 0.76 0.00 0.00 0.00 0.76 0.24
H 8 0.76 0.00 0.00 0.00 0.76 0.24
H 9 0.75 0.00 0.00 0.00 0.75 0.25
H 10 0.76 0.00 0.00 0.00 0.76 0.24
H 11 0.76 0.00 0.00 0.00 0.76 0.24
H 12 0.76 0.00 0.00 0.00 0.76 0.24
H 13 0.77 0.00 0.00 0.00 0.77 0.23
H 14 0.77 0.00 0.00 0.00 0.77 0.23
H 15 0.77 0.00 0.00 0.00 0.77 0.23
H 16 0.77 0.00 0.00 0.00 0.77 0.23
H 17 0.77 0.00 0.00 0.00 0.77 0.23
H 18 0.76 0.00 0.00 0.00 0.76 0.24
H 19 0.76 0.00 0.00 0.00 0.76 0.24
H 20 0.76 0.00 0.00 0.00 0.76 0.24
H 21 0.76 0.00 0.00 0.00 0.76 0.24
H 22 0.76 0.00 0.00 0.00 0.76 0.24
H 23 0.76 0.00 0.00 0.00 0.76 0.24
H 24 0.76 0.00 0.00 0.00 0.76 0.24
H 25 0.76 0.00 0.00 0.00 0.76 0.24
H 26 0.75 0.00 0.00 0.00 0.75 0.25
H 27 0.76 0.00 0.00 0.00 0.76 0.24
H 28 0.76 0.00 0.00 0.00 0.76 0.24
H 29 0.76 0.00 0.00 0.00 0.76 0.24
H 30 0.77 0.00 0.00 0.00 0.77 0.23
H 31 0.77 0.00 0.00 0.00 0.77 0.23
H 32 0.77 0.00 0.00 0.00 0.77 0.23
H 33 0.77 0.00 0.00 0.00 0.77 0.23
H 34 0.77 0.00 0.00 0.00 0.77 0.23
H 35 0.77 0.00 0.00 0.00 0.77 0.23
H 36 0.77 0.00 0.00 0.00 0.77 0.23
C 1 1.13 3.06 0.00 0.00 4.19 -0.19
C 2 1.13 3.06 0.00 0.00 4.19 -0.19
C 3 1.13 3.06 0.00 0.00 4.19 -0.19
C 4 1.14 3.06 0.00 0.00 4.20 -0.20
C 5 1.13 3.06 0.00 0.00 4.19 -0.19
C 6 1.13 3.06 0.00 0.00 4.19 -0.19
C 7 1.13 3.06 0.00 0.00 4.19 -0.19
C 8 1.13 3.06 0.00 0.00 4.20 -0.20
C 9 1.14 3.06 0.00 0.00 4.20 -0.20
C 10 1.13 3.06 0.00 0.00 4.19 -0.19
C 11 1.13 3.06 0.00 0.00 4.19 -0.19
C 12 1.13 3.06 0.00 0.00 4.20 -0.20
C 13 1.08 2.93 0.00 0.00 4.01 -0.01
C 14 1.08 2.93 0.00 0.00 4.01 -0.01
C 15 1.08 2.93 0.00 0.00 4.01 -0.01
C 16 1.08 2.93 0.00 0.00 4.01 -0.01
C 17 1.08 2.93 0.00 0.00 4.01 -0.01
C 18 1.13 3.06 0.00 0.00 4.19 -0.19
C 19 1.13 3.06 0.00 0.00 4.19 -0.19
C 20 1.13 3.06 0.00 0.00 4.19 -0.19
C 21 1.14 3.06 0.00 0.00 4.20 -0.20
C 22 1.13 3.06 0.00 0.00 4.19 -0.19
C 23 1.13 3.06 0.00 0.00 4.19 -0.19
 C 24 1.13 3.06 0.00 0.00 4.19 -0.19
C 25 1.13 3.06 0.00 0.00 4.20 -0.20
C 26 1.14 3.06 0.00 0.00 4.20 -0.20
C 27 1.13 3.06 0.00 0.00 4.19 -0.19
C 28 1.13 3.06 0.00 0.00 4.19 -0.19
C 29 1.13 3.06 0.00 0.00 4.20 -0.20
C 30 1.08 2.93 0.00 0.00 4.01 -0.01
C 31 1.08 2.93 0.00 0.00 4.01 -0.01
C 32 1.08 2.93 0.00 0.00 4.01 -0.01
C 33 1.08 2.93 0.00 0.00 4.01 -0.01
C 34 1.08 2.93 0.00 0.00 4.01 -0.01
C 35 1.09 2.93 0.00 0.00 4.01 -0.01
C 36 1.08 2.93 0.00 0.00 4.01 -0.01
N 1 1.55 3.98 0.00 0.00 5.53 -0.53
N 2 1.55 3.98 0.00 0.00 5.53 -0.53
N 3 1.55 3.98 0.00 0.00 5.53 -0.53
N 4 1.55 3.98 0.00 0.00 5.53 -0.53
N 5 1.55 3.98 0.00 0.00 5.53 -0.53
N 6 1.55 3.98 0.00 0.00 5.53 -0.53
N 7 1.55 3.98 0.00 0.00 5.53 -0.53
N 8 1.55 3.98 0.00 0.00 5.53 -0.53
N 9 1.55 3.98 0.00 0.00 5.53 -0.53
N 10 1.55 3.98 0.00 0.00 5.53 -0.53
N 11 1.55 3.98 0.00 0.00 5.53 -0.53
N 12 1.55 3.98 0.00 0.00 5.53 -0.53
N 13 1.55 3.98 0.00 0.00 5.53 -0.53
N 14 1.55 3.98 0.00 0.00 5.53 -0.53
N 15 1.55 3.98 0.00 0.00 5.53 -0.53
N 16 1.55 3.98 0.00 0.00 5.53 -0.53
N 17 1.55 3.98 0.00 0.00 5.53 -0.53
N 18 1.55 3.98 0.00 0.00 5.53 -0.53
N 19 1.55 3.98 0.00 0.00 5.53 -0.53
N 20 1.55 3.98 0.00 0.00 5.53 -0.53
N 21 1.55 3.98 0.00 0.00 5.53 -0.53
N 22 1.55 3.98 0.00 0.00 5.53 -0.53
N 23 1.55 3.98 0.00 0.00 5.53 -0.53
N 24 1.55 3.98 0.00 0.00 5.53 -0.53
Zn 1 0.31 0.20 9.99 0.00 10.50 1.50
Zn 2 0.31 0.20 9.99 0.00 10.50 1.50
Zn 3 0.31 0.20 9.99 0.00 10.50 1.50
Zn 4 0.31 0.20 9.99 0.00 10.50 1.50
Zn 5 0.31 0.20 9.99 0.00 10.50 1.50
Zn 6 0.31 0.20 9.99 0.00 10.50 1.50
==============================================================

Bond Population Length (A)

============================================================
H 3 -- C 3 0.91 1.07661
H 20 -- C 20 0.91 1.07661
H 11 -- C 11 0.91 1.07662
H 28 -- C 28 0.91 1.07662
H 1 -- C 1 0.91 1.07665
H 18 -- C 18 0.91 1.07665
H 12 -- C 12 0.91 1.07667
H 29 -- C 29 0.91 1.07667
H 19 -- C 19 0.91 1.07667
H 2 -- C 2 0.91 1.07667
H 22 -- C 22 0.91 1.07669
H 5 -- C 5 0.91 1.07669
H 10 -- C 10 0.91 1.07672
H 27 -- C 27 0.91 1.07672
H 6 -- C 6 0.91 1.07680
H 23 -- C 23 0.91 1.07680
H 7 -- C 7 0.91 1.07692
H 24 -- C 24 0.91 1.07692
H 21 -- C 21 0.91 1.07702
H 4 -- C 4 0.91 1.07702
H 9 -- C 9 0.91 1.07703
H 26 -- C 26 0.91 1.07703
H 25 -- C 25 0.91 1.07705
H 8 -- C 8 0.91 1.07705
H 30 -- C 30 0.93 1.07745
H 13 -- C 13 0.93 1.07745
H 17 -- C 17 0.93 1.07750
H 34 -- C 34 0.93 1.07750
H 16 -- C 16 0.93 1.07753
H 33 -- C 33 0.93 1.07753
H 35 -- C 35 0.93 1.07770
H 36 -- C 36 0.93 1.07770
H 32 -- C 32 0.93 1.07780
H 15 -- C 15 0.93 1.07780
H 31 -- C 31 0.93 1.07782
H 14 -- C 14 0.93 1.07782
C 36 -- N 19 1.02 1.34880
C 36 -- N 7 1.02 1.34880
C 34 -- N 8 1.02 1.34888
C 17 -- N 20 1.02 1.34888
C 16 -- N 4 1.02 1.34893
C 33 -- N 16 1.02 1.34893
C 34 -- N 18 1.02 1.34896
C 17 -- N 6 1.02 1.34896
C 33 -- N 9 1.02 1.34900
C 16 -- N 21 1.02 1.34900
C 30 -- N 10 1.02 1.34903
C 13 -- N 22 1.02 1.34903
C 13 -- N 1 1.02 1.34903
C 30 -- N 13 1.02 1.34903
C 14 -- N 23 1.02 1.34916
C 31 -- N 11 1.02 1.34916
C 31 -- N 14 1.02 1.34938
C 14 -- N 2 1.02 1.34938
C 32 -- N 15 1.02 1.34939
C 15 -- N 3 1.02 1.34939
C 32 -- N 12 1.02 1.34955
C 15 -- N 24 1.02 1.34955
C 35 -- N 5 1.02 1.34956
C 35 -- N 17 1.02 1.34956
C 12 -- C 20 1.23 1.37520
C 3 -- C 29 1.23 1.37520
C 2 -- C 28 1.23 1.37523
C 11 -- C 19 1.23 1.37523
C 5 -- C 22 1.23 1.37542
C 10 -- C 18 1.23 1.37561
C 1 -- C 27 1.23 1.37561
C 7 -- C 24 1.23 1.37566
C 8 -- C 23 1.23 1.37568
C 6 -- C 25 1.23 1.37568
C 9 -- C 21 1.23 1.37583
C 4 -- C 26 1.23 1.37583
C 2 -- N 2 0.91 1.37931
C 19 -- N 14 0.91 1.37931
C 11 -- N 11 0.91 1.37931
C 28 -- N 23 0.91 1.37931
C 20 -- N 15 0.91 1.37937
C 3 -- N 3 0.91 1.37937
C 27 -- N 22 0.91 1.37942
C 10 -- N 10 0.91 1.37942
C 22 -- N 17 0.91 1.37943
C 5 -- N 5 0.91 1.37943
C 23 -- N 18 0.91 1.37951
C 6 -- N 6 0.91 1.37951
C 25 -- N 20 0.91 1.37953
C 8 -- N 8 0.91 1.37953
C 24 -- N 19 0.91 1.37956
C 7 -- N 7 0.91 1.37956
C 4 -- N 4 0.91 1.37962
C 21 -- N 16 0.91 1.37962
C 29 -- N 24 0.91 1.37962
C 12 -- N 12 0.91 1.37962
C 1 -- N 1 0.91 1.37978
C 18 -- N 13 0.91 1.37978
C 9 -- N 9 0.91 1.37996
C 26 -- N 21 0.91 1.37996
N 2 -- Zn 1 0.31 2.02134
N 14 -- Zn 4 0.31 2.02134
N 23 -- Zn 3 0.32 2.02177
N 11 -- Zn 6 0.32 2.02177
N 16 -- Zn 1 0.32 2.02257
N 4 -- Zn 4 0.32 2.02257
N 8 -- Zn 3 0.31 2.02269
N 20 -- Zn 6 0.31 2.02269
N 7 -- Zn 3 0.31 2.02439
N 19 -- Zn 6 0.31 2.02439
N 9 -- Zn 5 0.31 2.02455
N 21 -- Zn 2 0.31 2.02455
N 6 -- Zn 2 0.31 2.02508
N 18 -- Zn 5 0.31 2.02508
N 15 -- Zn 1 0.31 2.02617
N 3 -- Zn 4 0.31 2.02617
N 22 -- Zn 2 0.31 2.02652
N 10 -- Zn 5 0.31 2.02652
N 5 -- Zn 2 0.31 2.02722
N 17 -- Zn 5 0.31 2.02722
N 24 -- Zn 3 0.31 2.02947
N 12 -- Zn 6 0.31 2.02947
N 13 -- Zn 4 0.31 2.03055
N 1 -- Zn 1 0.31 2.03055
H 30 -- N 10 -0.11 2.14330
H 13 -- N 22 -0.11 2.14330
H 34 -- N 8 -0.11 2.14348
H 17 -- N 20 -0.11 2.14348
H 16 -- N 4 -0.11 2.14353
H 33 -- N 16 -0.11 2.14353
H 34 -- N 18 -0.11 2.14371
H 17 -- N 6 -0.11 2.14371
H 30 -- N 13 -0.11 2.14374
H 13 -- N 1 -0.11 2.14374
H 32 -- N 15 -0.11 2.14381
H 15 -- N 3 -0.11 2.14381
H 36 -- N 19 -0.11 2.14386
H 36 -- N 7 -0.11 2.14386
H 16 -- N 21 -0.11 2.14395
H 33 -- N 9 -0.11 2.14395
H 35 -- N 17 -0.11 2.14419
H 35 -- N 5 -0.11 2.14419
H 31 -- N 11 -0.11 2.14433
H 14 -- N 23 -0.11 2.14433
H 31 -- N 14 -0.11 2.14487
H 14 -- N 2 -0.11 2.14487
H 32 -- N 12 -0.11 2.14493
H 15 -- N 24 -0.11 2.14493
H 23 -- N 18 -0.10 2.14541
H 6 -- N 6 -0.10 2.14541
H 11 -- N 11 -0.10 2.14586
H 28 -- N 23 -0.10 2.14586
H 21 -- N 16 -0.10 2.14590
H 4 -- N 4 -0.10 2.14590
H 24 -- N 19 -0.10 2.14623
H 7 -- N 7 -0.10 2.14623
H 2 -- N 2 -0.10 2.14636
H 19 -- N 14 -0.10 2.14636
H 27 -- N 22 -0.10 2.14650
H 10 -- N 10 -0.10 2.14650
H 25 -- N 20 -0.10 2.14712
H 8 -- N 8 -0.10 2.14712
H 1 -- N 1 -0.10 2.14727
H 18 -- N 13 -0.10 2.14727
H 5 -- N 5 -0.10 2.14751
H 22 -- N 17 -0.10 2.14751
H 9 -- N 9 -0.09 2.14782
H 26 -- N 21 -0.09 2.14782
H 20 -- N 15 -0.10 2.14788
H 3 -- N 3 -0.10 2.14788
H 12 -- N 12 -0.10 2.14801
H 29 -- N 24 -0.10 2.14801
C 13 -- C 27 -0.43 2.17034
C 10 -- C 30 -0.43 2.17034
C 5 -- C 35 -0.43 2.17034
C 22 -- C 35 -0.43 2.17034
C 18 -- C 30 -0.43 2.17050
C 1 -- C 13 -0.43 2.17050
C 23 -- C 34 -0.43 2.17053
C 6 -- C 17 -0.43 2.17053
C 15 -- C 29 -0.43 2.17066
C 12 -- C 32 -0.43 2.17066
C 20 -- C 32 -0.43 2.17067
C 3 -- C 15 -0.43 2.17067
C 8 -- C 34 -0.43 2.17096
C 17 -- C 25 -0.43 2.17096
C 4 -- C 16 -0.43 2.17112
C 21 -- C 33 -0.43 2.17112
C 24 -- C 36 -0.43 2.17112
C 7 -- C 36 -0.43 2.17112
C 9 -- C 33 -0.43 2.17124
C 16 -- C 26 -0.43 2.17124
C 2 -- C 14 -0.43 2.17133
C 19 -- C 31 -0.43 2.17133
C 14 -- C 28 -0.43 2.17137
C 11 -- C 31 -0.43 2.17137
H 3 -- C 29 -0.12 2.22700
H 20 -- C 12 -0.12 2.22700
H 29 -- C 3 -0.12 2.22707
H 12 -- C 20 -0.12 2.22707
H 22 -- C 5 -0.12 2.22756
H 5 -- C 22 -0.12 2.22756
H 18 -- C 10 -0.11 2.22845
H 1 -- C 27 -0.11 2.22845
H 2 -- C 28 -0.11 2.22848
H 19 -- C 11 -0.11 2.22848
H 27 -- C 1 -0.12 2.22880
H 10 -- C 18 -0.12 2.22880
H 28 -- C 2 -0.11 2.22898
H 11 -- C 19 -0.11 2.22898
H 9 -- C 21 -0.11 2.22909
H 26 -- C 4 -0.11 2.22909
H 25 -- C 6 -0.11 2.22936
H 8 -- C 23 -0.11 2.22936
H 7 -- C 24 -0.11 2.22983
H 24 -- C 7 -0.11 2.22983
H 6 -- C 25 -0.11 2.22999
H 23 -- C 8 -0.11 2.22999
H 21 -- C 9 -0.11 2.23041
H 4 -- C 26 -0.11 2.23041
C 2 -- N 23 -0.30 2.23305
C 19 -- N 11 -0.30 2.23305
C 28 -- N 2 -0.30 2.23324
C 11 -- N 14 -0.30 2.23324
C 6 -- N 20 -0.30 2.23327
C 23 -- N 8 -0.30 2.23327
C 24 -- N 7 -0.30 2.23345
C 7 -- N 19 -0.30 2.23345
C 29 -- N 3 -0.30 2.23349
C 12 -- N 15 -0.30 2.23349
C 9 -- N 16 -0.30 2.23377
C 26 -- N 4 -0.30 2.23377
C 18 -- N 10 -0.30 2.23379
C 1 -- N 22 -0.30 2.23379
C 20 -- N 12 -0.30 2.23386
C 3 -- N 24 -0.30 2.23386
C 27 -- N 1 -0.30 2.23389
C 10 -- N 13 -0.30 2.23389
C 5 -- N 17 -0.30 2.23392
C 22 -- N 5 -0.30 2.23392
C 4 -- N 21 -0.30 2.23395
C 21 -- N 9 -0.30 2.23395
C 8 -- N 18 -0.30 2.23398
C 25 -- N 6 -0.30 2.23398
N 7 -- N 19 -0.25 2.24263
N 11 -- N 14 -0.25 2.24286
N 2 -- N 23 -0.25 2.24286
N 4 -- N 21 -0.25 2.24323
N 9 -- N 16 -0.25 2.24323
N 8 -- N 18 -0.25 2.24327
N 6 -- N 20 -0.25 2.24327
N 10 -- N 13 -0.25 2.24392
 N 1 -- N 22 -0.25 2.24392
N 12 -- N 15 -0.25 2.24424
N 3 -- N 24 -0.25 2.24424
N 5 -- N 17 -0.25 2.24480
H 10 -- H 27 -0.01 2.70893
H 3 -- H 29 -0.01 2.76363
H 12 -- H 20 -0.01 2.76363
H 5 -- H 22 -0.01 2.76481
H 10 -- H 18 -0.01 2.76789
H 1 -- H 27 -0.01 2.76789
H 11 -- H 19 -0.01 2.76906
H 2 -- H 28 -0.01 2.76906
H 9 -- H 21 -0.01 2.77052
H 4 -- H 26 -0.01 2.77052
H 6 -- H 25 -0.01 2.77075
H 8 -- H 23 -0.01 2.77075
H 7 -- H 24 -0.01 2.77131
H 1 -- H 24 -0.01 2.82325
H 7 -- H 18 -0.01 2.82325
H 8 -- H 20 -0.01 2.84598
H 3 -- H 25 -0.01 2.84598
H 5 -- H 19 -0.01 2.85344
H 2 -- H 22 -0.01 2.85344
H 5 -- H 16 -0.00 2.89269
H 22 -- H 33 -0.00 2.89269
H 12 -- H 17 -0.00 2.91630
H 29 -- H 34 -0.00 2.91630
H 11 -- H 28 -0.01 2.93811
H 14 -- H 20 -0.00 2.95120
H 3 -- H 31 -0.00 2.95120
H 4 -- H 23 -0.01 2.97928
H 6 -- H 21 -0.01 2.97928
H 12 -- H 26 -0.01 2.99813
H 9 -- H 29 -0.01 2.99813
============================================================

Hirshfeld Analysis
------------------
Species Ion Hirshfeld Charge (e) Spin (hbar/2)
===================================================
H 1 0.04 0.00
H 2 0.04 0.00
H 3 0.04 0.00
H 4 0.04 0.00
H 5 0.04 0.00
H 6 0.04 0.00
H 7 0.04 0.00
H 8 0.04 0.00
H 9 0.04 0.00
H 10 0.04 0.00
H 11 0.04 0.00
H 12 0.04 0.00
H 13 0.05 0.00
H 14 0.05 0.00
H 15 0.05 0.00
H 16 0.05 0.00
H 17 0.05 0.00
H 18 0.04 0.00
H 19 0.04 0.00
H 20 0.04 0.00
H 21 0.04 0.00
H 22 0.04 0.00
H 23 0.04 0.00
H 24 0.04 0.00
H 25 0.04 0.00
H 26 0.04 0.00
H 27 0.04 0.00
H 28 0.04 0.00
H 29 0.04 0.00
H 30 0.05 0.00
H 31 0.05 0.00
H 32 0.05 0.00
H 33 0.05 0.00
H 34 0.05 0.00
H 35 0.05 0.00
H 36 0.05 0.00
C 1 -0.05 0.00
C 2 -0.05 0.00
C 3 -0.05 0.00
C 4 -0.05 0.00
C 5 -0.05 0.00
C 6 -0.05 0.00
C 7 -0.05 0.00
C 8 -0.05 0.00
C 9 -0.05 0.00
C 10 -0.05 0.00
C 11 -0.05 0.00
C 12 -0.05 0.00
C 13 0.02 0.00
C 14 0.02 0.00
C 15 0.02 0.00
C 16 0.02 0.00
C 17 0.02 0.00
C 18 -0.05 0.00
C 19 -0.05 0.00
C 20 -0.05 0.00
C 21 -0.05 0.00
C 22 -0.05 0.00
C 23 -0.05 0.00
C 24 -0.05 0.00
C 25 -0.05 0.00
C 26 -0.05 0.00
C 27 -0.05 0.00
C 28 -0.05 0.00
C 29 -0.05 0.00
C 30 0.02 0.00
C 31 0.02 0.00
C 32 0.02 0.00
C 33 0.02 0.00
C 34 0.02 0.00
C 35 0.02 0.00
C 36 0.02 0.00
N 1 -0.14 0.00
N 2 -0.13 0.00
N 3 -0.14 0.00
N 4 -0.13 0.00
N 5 -0.13 0.00
 N 6 -0.13 0.00
N 7 -0.14 0.00
N 8 -0.13 0.00
N 9 -0.13 0.00
N 10 -0.14 0.00
N 11 -0.13 0.00
N 12 -0.14 0.00
N 13 -0.14 0.00
N 14 -0.13 0.00
N 15 -0.14 0.00
N 16 -0.13 0.00
N 17 -0.13 0.00
N 18 -0.13 0.00
N 19 -0.14 0.00
N 20 -0.13 0.00
N 21 -0.13 0.00
N 22 -0.14 0.00
N 23 -0.13 0.00
N 24 -0.14 0.00
Zn 1 0.39 0.00
Zn 2 0.39 0.00
Zn 3 0.39 0.00
Zn 4 0.39 0.00
Zn 5 0.39 0.00
Zn 6 0.39 0.00
===================================================

Writing analysis data to ZIF-8.castep_bin

Writing model to ZIF-8.check

A BibTeX formatted list of references used in this run has been written to
ZIF-8.bib

Initialisation time = 47.33 s

Calculation time = 4111.61 s
Finalisation time = 17.53 s
Total time = 4176.47 s