SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 03:19:03 2021
No. of days remaining = 364
Empirical Formula: O40 Al16 Si8 = 64 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Andalusite
h=-619.5 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4911.35108 KCAL/MOL = -20549.09292 KJ/MOL
H.o.F. per unit cell = -613.91889 KCAL, for 8 unit cells, unit cell = O5 Al2 Si1
TOTAL ENERGY = -13815.25515 EV
ELECTRONIC ENERGY = -35305110.57544 EV
CORE-CORE REPULSION = 35291295.32028 EV
VOLUME OF UNIT CELL = 404.105 CUBIC ANGSTROMS
DENSITY = 2.663 GRAMS/CC
A = 5.624 ANGSTROMS
B = 8.348 ANGSTROMS
C = 8.611 ANGSTROMS
ALPHA = 89.975 DEGREES
BETA = 88.549 DEGREES
GAMMA = 89.984 DEGREES
VOLUME OF CLUSTER = 808.20952 ANGSTROMS**3 = 486.715 CM**3/MOLE
GRADIENT NORM = 4.37323 = 0.54665 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 9.454153 EV
HOMO LUMO ENERGIES (EV) = -9.454 1.594
MOLECULAR WEIGHT = 1296.3646
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.07 GPa
Tv( 66) Pressure: 0.00 GPa
Tv( 67) Pressure: 0.17 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 7 MINUTES AND 52.687 SECONDS
COMPUTATION TIME = 7 MINUTES AND 49.058 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Andalusite
h=-619.5 hr=crc05
Al -0.03548176 +1 -0.22778962 +1 -0.44762898 +1
Al -1.53354294 +1 1.20019508 +1 3.24042512 +1
Si 1.26325122 +1 2.27351328 +1 2.12795184 +1
O 1.38507640 +1 3.24629697 +1 3.44754528 +1
O 1.29446602 +1 3.35472876 +1 0.88775999 +1
O -1.51201873 +1 3.00089241 +1 3.81428322 +1
O 0.00628904 +1 1.43233082 +1 2.31994192 +1
Al -2.93775881 +1 0.24029035 +1 0.28550682 +1
O -3.00527643 +1 1.30808654 +1 1.98181152 +1
Al -1.43946291 +1 -1.18548898 +1 -3.40384208 +1
Si 1.38624591 +1 -2.28713226 +1 -2.24544207 +1
O 1.26308238 +1 -3.25990764 +1 -3.56507957 +1
O 1.35520933 +1 -3.36857532 +1 -1.00604948 +1
O -1.46264602 +1 -2.98666041 +1 -3.97601886 +1
O 0.03123364 +1 -1.29426027 +1 -2.14415770 +1
O -2.98109657 +1 -1.41437489 +1 -2.48551501 +1
Al -2.75002329 +1 4.39269077 +1 3.86419329 +1
Al -0.03303815 +1 3.91814372 +1 4.63450132 +1
Al 1.21181042 +1 2.96089698 +1 -1.03062003 +1
Al 1.43781713 +1 -2.97560943 +1 0.91335596 +1
O -1.51215643 +1 0.91053920 +1 -0.89476901 +1
O -1.46077445 +1 -0.89816124 +1 0.73262239 +1
O -1.45476977 +1 0.78376158 +1 5.15359400 +1
O -1.36635643 +1 -0.81971184 +1 3.29145944 +1
O 1.21586626 +1 1.15340964 +1 -0.47854001 +1
O 1.43450167 +1 -1.16897632 +1 0.36141910 +1
Si -1.62447043 +1 1.90016829 +1 -2.20204606 +1
O -2.87281941 +1 2.75189062 +1 -1.99965108 +1
O -0.25995439 +1 2.88053252 +1 -2.29064658 +1
Si -1.34857661 +1 -1.88806841 +1 2.03981367 +1
O -2.71358638 +1 -2.86790688 +1 2.12882984 +1
O -0.10124847 +1 -2.74077017 +1 1.83484720 +1
Al 5.58756473 +1 -0.25317864 +1 -0.40230432 +1
Al 4.08977389 +1 1.17357112 +1 3.28602962 +1
Si 6.88666861 +1 2.24721714 +1 2.17284686 +1
O 7.00830263 +1 3.21906061 +1 3.49352477 +1
O 6.92059514 +1 3.32865233 +1 0.93285392 +1
O 4.11066599 +1 2.97401503 +1 3.85960466 +1
O 5.62915293 +1 1.40638944 +1 2.36450004 +1
Al 2.68520472 +1 0.21275311 +1 0.33093705 +1
O 2.61732175 +1 1.27993979 +1 2.02778359 +1
Al 4.18308563 +1 -1.21180868 +1 -3.35841844 +1
Si 7.00970354 +1 -2.31224734 +1 -2.20065570 +1
O 6.88571616 +1 -3.28505919 +1 -3.52036306 +1
O 6.98186984 +1 -3.39443540 +1 -0.96150515 +1
O 4.16048361 +1 -3.01247853 +1 -3.93282177 +1
O 5.65428517 +1 -1.31979539 +1 -2.09914134 +1
O 2.64141283 +1 -1.44379491 +1 -2.44101600 +1
Al 2.87289024 +1 4.36597007 +1 3.90840729 +1
Al 5.58991898 +1 3.89237373 +1 4.67942246 +1
Al 6.83624574 +1 2.93509738 +1 -0.98611454 +1
Al 7.06116460 +1 -3.00219803 +1 0.95820613 +1
O 4.11127545 +1 0.88552933 +1 -0.84836079 +1
O 4.16192479 +1 -0.92506460 +1 0.77755054 +1
O 4.16800137 +1 0.75720743 +1 5.19993918 +1
O 4.25722578 +1 -0.84563986 +1 3.33659909 +1
O 6.83923370 +1 1.12790839 +1 -0.43307052 +1
O 7.05702863 +1 -1.19504636 +1 0.40597930 +1
Si 3.99886751 +1 1.87445078 +1 -2.15624549 +1
O 2.75034614 +1 2.72535701 +1 -1.95231956 +1
O 5.36296772 +1 2.85540634 +1 -2.24561353 +1
Si 4.27461920 +1 -1.91419315 +1 2.08518132 +1
O 2.90996069 +1 -2.89493127 +1 2.17386436 +1
O 5.52179776 +1 -2.76675306 +1 1.87886282 +1
Tv 11.24651564 +1 -0.05470428 +1 0.09032149 +1
Tv 0.04247526 +1 8.34731601 +1 0.05112424 +1
Tv 0.14865550 +1 -0.04966687 +1 8.60981008 +1