SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 11:40:09 2021
No. of days remaining = 364
Empirical Formula: O48 As32 = 80 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Claudetite (As2O3)
h=-157.1 hr=wikip
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2971.12708 KCAL/MOL = -12431.19571 KJ/MOL
H.o.F. per unit cell = -185.69544 KCAL, for 16 unit cells, unit cell = O3 As2
TOTAL ENERGY = -18330.08760 EV
ELECTRONIC ENERGY = -76453664.52790 EV
CORE-CORE REPULSION = 76435334.44030 EV
VOLUME OF UNIT CELL = 258.024 CUBIC ANGSTROMS
DENSITY = 5.093 GRAMS/CC
A = 13.345 ANGSTROMS
B = 5.822 ANGSTROMS
C = 3.321 ANGSTROMS
ALPHA = 89.945 DEGREES
BETA = 89.759 DEGREES
GAMMA = 89.806 DEGREES
VOLUME OF CLUSTER = 1032.09538 ANGSTROMS**3 = 621.542 CM**3/MOLE
GRADIENT NORM = 4.87601 = 0.54515 PER ATOM
NO. OF FILLED LEVELS = 224
IONIZATION POTENTIAL = 5.165313 EV
HOMO LUMO ENERGIES (EV) = -5.165 0.715
MOLECULAR WEIGHT = 3165.4624
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.01 GPa
Tv( 82) Pressure: -0.14 GPa
Tv( 83) Pressure: -0.07 GPa
SCF CALCULATIONS = 41
WALL-CLOCK TIME = 50 MINUTES AND 15.051 SECONDS
COMPUTATION TIME = 49 MINUTES AND 55.296 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Claudetite (As2O3)
h=-157.1 hr=wikip
As 0.92103708 +1 -0.41300939 +1 1.11973785 +1
As -0.83090416 +1 6.26808109 +1 0.54095168 +1
O -0.82053989 +1 4.51336875 +1 0.46636284 +1
O 0.86439382 +1 6.45579316 +1 1.47807265 +1
O -0.87526164 +1 2.61166248 +1 -1.55215542 +1
As 0.92318175 +1 6.11598091 +1 3.38964681 +1
O -2.43095975 +1 2.45786863 +1 1.41720184 +1
O -0.89417721 +1 6.61558521 +1 -1.36989099 +1
As -0.81040884 +1 2.75894919 +1 0.38499083 +1
As -2.56955405 +1 2.90305377 +1 -2.46212395 +1
O 0.93726402 +1 4.36217744 +1 3.32288591 +1
As 2.69635427 +1 -4.05449410 +1 3.78202349 +1
As 2.67803719 +1 -0.54758654 +1 3.96847212 +1
O 2.68856808 +1 -2.29992319 +1 3.86754188 +1
O 0.98216507 +1 -0.25355087 +1 3.05615437 +1
O -0.74759608 +1 -4.12664312 +1 -0.00403143 +1
O 1.00692682 +1 -4.25276573 +1 2.84317069 +1
O 2.54227880 +1 -0.11872152 +1 0.08485257 +1
As 0.94259610 +1 -3.92002641 +1 0.93134931 +1
O 0.93404166 +1 -2.16671165 +1 1.01794177 +1
As 0.71900452 +1 -0.12123930 +1 -4.69538134 +1
As -1.02579207 +1 6.56096542 +1 -5.26519341 +1
O -1.01234981 +1 4.80649257 +1 -5.33936243 +1
O 0.67208344 +1 6.75646149 +1 -4.33394511 +1
O -1.06702613 +1 2.88359777 +1 -7.35944595 +1
As 0.73515817 +1 6.42751963 +1 -2.42002445 +1
O -2.62638900 +1 2.74915787 +1 -4.39774406 +1
O -1.08791007 +1 6.88425724 +1 -7.18072497 +1
As -0.99978738 +1 3.05286445 +1 -5.42481643 +1
As -2.76084010 +1 3.18113863 +1 -8.27172792 +1
O 0.73874629 +1 4.67108374 +1 -2.48768328 +1
As 2.50882692 +1 -3.78744955 +1 -2.02945969 +1
As 2.47749743 +1 -0.28064387 +1 -1.84940003 +1
O 2.49938160 +1 -2.03230353 +1 -1.94581514 +1
O 0.78715978 +1 0.01439285 +1 -2.75864467 +1
O -0.94187796 +1 -3.83555575 +1 -5.81611111 +1
O 0.81562798 +1 -3.98161494 +1 -2.96730845 +1
O 2.35095938 +1 0.17349941 +1 -5.72007013 +1
As 0.74651552 +1 -3.62959215 +1 -4.87657785 +1
O 0.73599959 +1 -1.87588485 +1 -4.79594819 +1
As 4.23307179 +1 -0.41742787 +1 0.99899719 +1
As 2.49351852 +1 6.26154648 +1 0.43206650 +1
O 2.50215801 +1 4.50661367 +1 0.36451557 +1
O 4.18302856 +1 6.47028258 +1 1.36786745 +1
O 2.44260685 +1 2.61584912 +1 -1.66477649 +1
As 4.24852663 +1 6.14131507 +1 3.27914350 +1
O 0.88278751 +1 2.45633246 +1 1.29728081 +1
O 2.42354216 +1 6.61370607 +1 -1.47516829 +1
As 2.51429874 +1 2.75409418 +1 0.27103599 +1
As 0.75342499 +1 2.91784972 +1 -2.57439810 +1
O 4.25581808 +1 4.38570448 +1 3.20932588 +1
As 6.02240180 +1 -4.05097052 +1 3.66471751 +1
As 5.98760157 +1 -0.54367209 +1 3.84852568 +1
O 6.00271016 +1 -2.29687345 +1 3.74864854 +1
O 4.29801163 +1 -0.25028412 +1 2.93366449 +1
O 2.57024196 +1 -4.11758163 +1 -0.11545395 +1
O 4.32436442 +1 -4.25429525 +1 2.73400640 +1
O 5.86257306 +1 -0.11721946 +1 -0.02574978 +1
As 4.26588561 +1 -3.92423775 +1 0.81945147 +1
O 4.25028803 +1 -2.17018600 +1 0.90585388 +1
As 4.04562166 +1 -0.12389415 +1 -4.80801264 +1
As 2.29642446 +1 6.55604992 +1 -5.38720613 +1
O 2.30225041 +1 4.80037792 +1 -5.45426791 +1
O 3.98319035 +1 6.75957285 +1 -4.44628041 +1
O 2.25282633 +1 2.88555364 +1 -7.47448058 +1
As 4.04597260 +1 6.42476750 +1 -2.53279824 +1
O 0.68705175 +1 2.75588679 +1 -4.50864195 +1
O 2.22568878 +1 6.88792677 +1 -7.30030617 +1
As 2.31311131 +1 3.04720658 +1 -5.53951745 +1
As 0.56182355 +1 3.16891742 +1 -8.39120133 +1
O 4.05460926 +1 4.67045127 +1 -2.60378794 +1
As 5.82054214 +1 -3.78579555 +1 -2.14904650 +1
As 5.80210627 +1 -0.27864797 +1 -1.96011983 +1
O 5.81198069 +1 -2.03068836 +1 -2.06389728 +1
O 4.10867224 +1 0.02193601 +1 -2.87123615 +1
O 2.37239882 +1 -3.82543371 +1 -5.92797035 +1
O 4.12797903 +1 -3.97935528 +1 -3.08718825 +1
O 5.66619350 +1 0.17809850 +1 -5.84120973 +1
As 4.06993758 +1 -3.63103449 +1 -4.99735687 +1
O 4.05938457 +1 -1.87741598 +1 -4.90892506 +1
Tv 0.05820845 +1 -13.32732493 +1 -0.69188187 +1
Tv -0.39269581 +1 0.56219077 +1 -11.62422486 +1
Tv 6.63765878 +1 0.01294390 +1 -0.23002749 +1