SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:39:25 2021
No. of days remaining = 363
Empirical Formula: O40 Al16 Si8 = 64 atoms
MERS=(1,1,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Kyanite
h=-620.1 hr=jannaf
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4873.26253 KCAL/MOL = -20389.73042 KJ/MOL
H.o.F. per unit cell = -609.15782 KCAL, for 8 unit cells, unit cell = O5 Al2 Si1
TOTAL ENERGY = -13813.41005 EV
ELECTRONIC ENERGY = -41692116.58040 EV
CORE-CORE REPULSION = 41678303.17035 EV
VOLUME OF UNIT CELL = 349.699 CUBIC ANGSTROMS
DENSITY = 3.078 GRAMS/CC
A = 8.313 ANGSTROMS
B = 7.214 ANGSTROMS
C = 6.034 ANGSTROMS
ALPHA = 90.006 DEGREES
BETA = 90.013 DEGREES
GAMMA = 75.123 DEGREES
VOLUME OF CLUSTER = 699.39796 ANGSTROMS**3 = 421.187 CM**3/MOLE
GRADIENT NORM = 3.54234 = 0.44279 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 8.633410 EV
HOMO LUMO ENERGIES (EV) = -8.633 1.957
MOLECULAR WEIGHT = 1296.3646
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.05 GPa
Tv( 66) Pressure: 0.03 GPa
Tv( 67) Pressure: 0.15 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 8 MINUTES AND 20.426 SECONDS
COMPUTATION TIME = 8 MINUTES AND 17.299 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Kyanite
h=-620.1 hr=jannaf
Al 0.00263805 +1 0.27030142 +1 0.55851251 +1
Al 2.20372370 +1 -0.87868813 +1 -1.06689538 +1
Al -2.37826810 +1 -1.07549281 +1 1.94665988 +1
Si -2.97327723 +1 0.38254187 +1 -0.91714138 +1
Si 2.95649404 +1 -0.18433125 +1 2.05399309 +1
O -4.15110618 +1 -1.03326250 +1 1.95214248 +1
O -0.31777745 +1 -1.14711909 +1 1.93820566 +1
O 2.03562628 +1 -0.14450990 +1 0.72827391 +1
O -2.05530811 +1 0.06296247 +1 0.38360593 +1
O 4.21853211 +1 -0.91743515 +1 -1.07258922 +1
O 0.32146073 +1 -0.67539506 +1 -1.04277440 +1
O 2.03690657 +1 -0.45642782 +1 3.35234589 +1
O -2.05338993 +1 -0.33669743 +1 3.73377917 +1
O 3.69699812 +1 1.27083627 +1 2.22587694 +1
O -3.81685430 +1 1.75582278 +1 -0.75464124 +1
Al 2.13076849 +1 -4.50688788 +1 3.02691554 +1
Al 2.13054631 +1 -4.15771040 +1 0.09138287 +1
Al -0.07048665 +1 -3.00818449 +1 1.71661629 +1
Al -3.80020162 +1 -2.70445541 +1 -1.28539223 +1
Si -1.26280384 +1 2.73785669 +1 2.40019698 +1
Si 1.11864803 +1 3.19536791 +1 -0.58271122 +1
O -2.02717353 +1 -2.74638223 +1 -1.29102450 +1
O 2.45150967 +1 -2.74068821 +1 -1.28866431 +1
O 0.09549979 +1 -3.74280074 +1 -0.07716382 +1
O -2.18163399 +1 3.05766874 +1 1.10000160 +1
O -2.08467047 +1 -2.97099172 +1 1.72123697 +1
O 1.81220673 +1 -3.21264705 +1 1.69230758 +1
O 0.09793756 +1 -4.14262053 +1 3.28856846 +1
O -2.18079779 +1 2.74215225 +1 3.73936810 +1
O 0.37604394 +1 1.74109183 +1 -0.75476384 +1
O -0.42285066 +1 1.36255704 +1 2.23719287 +1
Al 0.00232961 +1 -0.09368749 +1 3.61271717 +1
Al 0.00038349 +1 0.98156506 +1 -5.43391815 +1
Al 2.20202634 +1 -0.16639091 +1 -7.05892812 +1
Al -2.38068925 +1 -0.36299819 +1 -4.04527970 +1
Si -2.97524620 +1 1.09551769 +1 -6.90960523 +1
Si 2.95364169 +1 0.52756885 +1 -3.93928219 +1
O -4.15389924 +1 -0.32200879 +1 -4.03881119 +1
O -0.32112439 +1 -0.43617964 +1 -4.05323587 +1
O 2.03276110 +1 0.56737197 +1 -5.26486307 +1
O -2.05730123 +1 0.77406240 +1 -5.60951082 +1
O 4.21651724 +1 -0.20372816 +1 -7.06670188 +1
O 0.31910013 +1 0.03777625 +1 -7.03545269 +1
O 2.03271150 +1 0.25556640 +1 -2.64140068 +1
O -2.05516006 +1 0.37701458 +1 -2.25666113 +1
O 3.69404612 +1 1.98250045 +1 -3.76670634 +1
O -3.81792645 +1 2.46912621 +1 -6.74638024 +1
Al 2.12941597 +1 -3.79429356 +1 -2.96446103 +1
Al 2.12864003 +1 -3.44548701 +1 -5.90100881 +1
Al -0.07336335 +1 -2.29763631 +1 -4.27507845 +1
Al -3.80124618 +1 -1.99110432 +1 -7.27719606 +1
Si -1.26538673 +1 3.44957040 +1 -3.59247798 +1
Si 1.11710353 +1 3.90834591 +1 -6.57525541 +1
O -2.02860988 +1 -2.03388979 +1 -7.28289518 +1
O 2.45055465 +1 -2.02802531 +1 -7.28041918 +1
O 0.09348967 +1 -3.03024571 +1 -6.06954440 +1
O -2.18404356 +1 3.76939858 +1 -4.89245448 +1
O -2.08752445 +1 -2.25873858 +1 -4.27149821 +1
O 1.80913627 +1 -2.50111476 +1 -4.30008273 +1
O 0.09653540 +1 -3.43189574 +1 -2.70150928 +1
O -2.18433250 +1 3.45541385 +1 -2.25342794 +1
O 0.37567940 +1 2.45411459 +1 -6.74779651 +1
O -0.42640149 +1 2.07373195 +1 -3.75609821 +1
Al 0.00024277 +1 0.61725869 +1 -2.37832696 +1
Tv 8.31186096 +1 -0.10721127 +1 -0.01329161 +1
Tv 1.94264180 +1 6.89901753 +1 0.82062056 +1
Tv -0.00355766 +1 1.42506236 +1 -11.98293008 +1