SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 19:21:43 2021
No. of days remaining = 365
Empirical Formula: O40 Al16 Si8 = 64 atoms
MERS=(1,1,1) GRADIENTS CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Sillimanite (Al2SiO5)
h=-583.7 hr=jannaf
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5016.27152 KCAL/MOL = -20988.08002 KJ/MOL
H.o.F. per unit cell = -627.03394 KCAL, for 8 unit cells, unit cell = O5 Al2 Si1
TOTAL ENERGY = -13819.66059 EV
ELECTRONIC ENERGY = -48965598.37322 EV
CORE-CORE REPULSION = 48951778.71263 EV
VOLUME OF UNIT CELL = 737.704 CUBIC ANGSTROMS
DENSITY = 2.918 GRAMS/CC
A = 12.158 ANGSTROMS
B = 7.950 ANGSTROMS
C = 7.632 ANGSTROMS
ALPHA = 90.033 DEGREES
BETA = 89.990 DEGREES
GAMMA = 89.994 DEGREES
GRADIENT NORM = 4.18290 = 0.52286 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 9.344734 EV
HOMO LUMO ENERGIES (EV) = -9.345 1.768
MOLECULAR WEIGHT = 1296.3646
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.02 GPa
Tv( 66) Pressure: -0.03 GPa
Tv( 67) Pressure: 0.06 GPa
SCF CALCULATIONS = 8
WALL-CLOCK TIME = 7 MINUTES AND 13.937 SECONDS
COMPUTATION TIME = 7 MINUTES AND 7.975 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) GRADIENTS CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Sillimanite (Al2SiO5)
h=-583.7 hr=jannaf
Al 0.03806691 +1 0.05801251 +1 -0.02589326 +1
Al -1.47919056 +1 -2.75501432 +1 -1.09520747 +1
O -2.99613546 +1 -3.41670961 +1 0.06997081 +1
O 0.04287943 +1 -3.22206541 +1 -0.01248776 +1
O 1.43391311 +1 3.32805959 +1 -2.01618087 +1
O -3.00058378 +1 -2.28957789 +1 -2.17918839 +1
O 0.03807856 +1 -2.09749794 +1 -2.26282070 +1
O -4.40251061 +1 -0.88992097 +1 -0.20693580 +1
Si -3.00095744 +1 -0.03565869 +1 0.03848618 +1
O -3.00045736 +1 0.56121500 +1 1.54875343 +1
O 0.03968084 +1 0.75818736 +1 1.62561409 +1
O -1.59693594 +1 -0.88536586 +1 -0.20689178 +1
Al -1.47930882 +1 1.23161964 +1 2.70954779 +1
Al 1.56034133 +1 1.23652760 +1 2.70607281 +1
O -3.00336388 +1 1.14417400 +1 -0.95608671 +1
O 0.03400741 +1 1.29981166 +1 -1.25641043 +1
Al 1.56044413 +1 -2.75099925 +1 -1.09931244 +1
O -1.35884775 +1 -0.63413233 +1 3.60708128 +1
O -2.99851696 +1 1.70265430 +1 3.78861320 +1
O 0.04119900 +1 1.89889640 +1 3.86690822 +1
O -1.59953795 +1 3.09362794 +1 1.80070120 +1
Al 0.03469205 +1 4.03615193 +1 1.61157898 +1
Si -3.00439289 +1 3.94032092 +1 1.55065500 +1
O -4.40484076 +1 3.08756223 +1 1.80138088 +1
O -2.99335440 +1 -2.82830076 +1 2.57290823 +1
O 0.04640035 +1 -2.66430164 +1 2.86433298 +1
O -1.36129371 +1 -4.62701908 +1 -1.98200878 +1
Al -2.99594430 +1 2.40564647 +1 5.43806429 +1
Si 0.03135033 +1 2.47531270 +1 -2.25560030 +1
O 1.44749845 +1 -0.62940765 +1 3.60392663 +1
Al -2.99310241 +1 -1.57806851 +1 3.79429068 +1
Si 0.04602162 +1 -1.48184185 +1 3.85532019 +1
Al -6.04024682 +1 0.04876829 +1 -0.02608499 +1
Al 4.59881432 +1 -2.74720286 +1 -1.10417211 +1
O 3.08223996 +1 -3.40733591 +1 0.06254858 +1
O -6.03510772 +1 -3.23301492 +1 -0.00574940 +1
O -4.63353587 +1 3.34459455 +1 5.61715794 +1
O 3.07706892 +1 -2.28048466 +1 -2.18705246 +1
O -6.04037552 +1 -2.10704350 +1 -2.25542978 +1
O 1.67517481 +1 -0.88083723 +1 -0.21007798 +1
Si 3.07716321 +1 -0.02759817 +1 0.03175066 +1
O 3.07932093 +1 0.57077392 +1 1.54139294 +1
O -6.03859174 +1 0.74688982 +1 1.62627376 +1
O 4.48061413 +1 -0.87696204 +1 -0.21743097 +1
Al 4.59923735 +1 1.23748054 +1 2.69509115 +1
Al -4.51852498 +1 1.22338450 +1 2.70694082 +1
O 3.07417632 +1 1.15216542 +1 -0.96285314 +1
O -6.04400100 +1 1.29005768 +1 -1.25673313 +1
Al -4.51791606 +1 -2.76113773 +1 -1.09220088 +1
O 4.72035548 +1 -0.62687766 +1 3.59657967 +1
O 3.08116547 +1 1.71192905 +1 3.78155974 +1
O -6.03682696 +1 1.88859815 +1 3.86715034 +1
O 4.47734934 +1 3.10101432 +1 1.78973805 +1
Al -6.04344559 +1 4.02394106 +1 1.61736474 +1
Si 3.07361356 +1 3.94987600 +1 1.54319476 +1
O 1.67214062 +1 3.09861510 +1 1.79681578 +1
O 3.08565082 +1 -2.81876417 +1 2.56538752 +1
O -6.04398242 +1 5.27111147 +1 2.84298702 +1
O 4.71662099 +1 3.35886406 +1 5.60600642 +1
Al 3.08169489 +1 2.41298244 +1 5.43151681 +1
Si -6.03534445 +1 2.49119448 +1 5.37525364 +1
O -4.63159333 +1 -0.64187343 +1 3.60841079 +1
Al 3.08511337 +1 -1.56805176 +1 3.78671463 +1
Si -6.03195511 +1 -1.49472542 +1 3.86133950 +1
Tv 12.15782744 +1 0.01902322 +1 -0.01549455 +1
Tv -0.01159335 +1 7.95027396 +1 -0.03060982 +1
Tv 0.01108179 +1 0.02503473 +1 7.63197621 +1