SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 02:27:50 2021
No. of days remaining = 364
Empirical Formula: P32 Al32 = 64 atoms
LET MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Aluminum phosphide
h=-39.8 hr=crcsemi
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2393.53594 KCAL/MOL = -10014.55439 KJ/MOL
H.o.F. per unit cell = -74.79800 KCAL, for 32 unit cells, unit cell = P1 Al1
TOTAL ENERGY = -7827.32745 EV
ELECTRONIC ENERGY = -15099100.24491 EV
CORE-CORE REPULSION = 15091272.91746 EV
VOLUME OF UNIT CELL = 156.433 CUBIC ANGSTROMS
DENSITY = 2.461 GRAMS/CC
A = 5.389 ANGSTROMS
B = 5.580 ANGSTROMS
C = 5.217 ANGSTROMS
ALPHA = 89.964 DEGREES
BETA = 89.938 DEGREES
GAMMA = 94.357 DEGREES
VOLUME OF CLUSTER = 1251.46311 ANGSTROMS**3 = 753.648 CM**3/MOLE
GRADIENT NORM = 3.92048 = 0.49006 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 11.887888 EV
HOMO LUMO ENERGIES (EV) = -11.888 -6.683
MOLECULAR WEIGHT = 1854.5696
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.01 GPa
Tv( 66) Pressure: 0.08 GPa
Tv( 67) Pressure: -0.05 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 27 MINUTES AND 38.767 SECONDS
COMPUTATION TIME = 27 MINUTES AND 22.065 SECONDS
FINAL GEOMETRY OBTAINED
LET MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Aluminum phosphide
h=-39.8 hr=crcsemi
P -0.11202998 +1 -0.08821342 +1 -0.03484146 +1
P -3.82846813 +1 0.09838116 +1 -0.55524730 +1
P -2.11061500 +1 -3.66695193 +1 -0.70213739 +1
Al -0.19616049 +1 0.42028264 +1 -2.33729983 +1
P -2.08404774 +1 -0.85456206 +1 -3.10210770 +1
Al -0.47753587 +1 -2.43643136 +1 0.41952857 +1
Al -2.09601295 +1 0.96779468 +1 0.80515887 +1
Al 1.72101845 +1 0.99201273 +1 0.93438261 +1
P 0.04314872 +1 4.30543531 +1 3.10037718 +1
P -3.43296581 +1 4.69103802 +1 3.41483529 +1
P -1.64568969 +1 1.22902900 +1 3.10751492 +1
Al 0.13985722 +1 4.11264353 +1 0.74749664 +1
P -1.87024287 +1 3.20989803 +1 -0.19700264 +1
Al 0.09438593 +1 2.23547224 +1 4.48808853 +1
Al -1.08167895 +1 6.36356137 +1 2.66795869 +1
Al 2.08879295 +1 5.90757295 +1 3.29471609 +1
P 3.85909122 +1 -2.05839390 +1 3.22017007 +1
P 0.02492503 +1 -2.14273244 +1 2.78685895 +1
P 1.75525281 +1 -5.63692410 +1 2.52660575 +1
Al 3.65433032 +1 -1.92830765 +1 0.83537925 +1
P 1.85532336 +1 -3.20661832 +1 -0.00719951 +1
Al 3.31046304 +1 -4.32957750 +1 3.58971929 +1
Al 1.73140095 +1 -1.15958228 +1 4.08732254 +1
Al 5.91411850 +1 -1.16108360 +1 3.94588569 +1
P 3.85046325 +1 1.87741789 +1 6.29921348 +1
P 0.25974211 +1 2.62391513 +1 6.78003380 +1
P 2.30116123 +1 -0.96035898 +1 6.37613011 +1
Al 4.00856421 +1 1.77268922 +1 3.90431848 +1
P 1.84117542 +1 1.09221981 +1 3.26643779 +1
Al 4.30648156 +1 -0.39715049 +1 7.65469001 +1
Al 2.80081617 +1 4.04774744 +1 5.87794671 +1
Al 5.81311331 +1 3.48848676 +1 6.68268408 +1
P 3.83968296 +1 2.16230432 +1 -3.47308006 +1
P 0.04273712 +1 2.40948776 +1 -3.46015526 +1
P 1.67192355 +1 -1.03219705 +1 -2.81832204 +1
Al 3.22050280 +1 2.12531371 +1 -5.80672480 +1
P 1.50660034 +1 0.94246904 +1 -6.84644795 +1
Al 3.66120595 +1 0.16854030 +1 -2.25199277 +1
Al 1.98544710 +1 3.35793816 +1 -2.51464901 +1
Al 5.54443902 +1 3.17758553 +1 -2.11179169 +1
P 3.27440898 +1 6.39923672 +1 0.23968323 +1
P -0.36040703 +1 6.44581553 +1 0.13216757 +1
P 2.00351372 +1 3.11539319 +1 -0.17999934 +1
Al 3.81580201 +1 6.39663714 +1 -2.03344444 +1
P 1.96911368 +1 5.60695618 +1 -3.19156697 +1
Al 3.87038052 +1 4.15064847 +1 0.86074695 +1
Al 1.53959013 +1 8.04680703 +1 0.60748255 +1
Al 5.15343806 +1 7.66048068 +1 0.85714894 +1
P 7.77172759 +1 -0.02743509 +1 0.04866797 +1
P 3.86796185 +1 0.25332821 +1 0.11224036 +1
P 5.50598515 +1 -3.48913798 +1 0.37551073 +1
Al 7.32043860 +1 -0.01315812 +1 -2.22603630 +1
P 5.46613300 +1 -1.38917298 +1 -2.58936818 +1
Al 7.42460621 +1 -2.23123029 +1 0.72935727 +1
Al 5.90699149 +1 1.16563167 +1 0.83443543 +1
Al 9.67336299 +1 0.98960319 +1 0.95729074 +1
P 8.01334834 +1 4.51042529 +1 3.87104276 +1
P 3.59070627 +1 4.05401894 +1 3.23307691 +1
P 6.08465922 +1 1.10509462 +1 3.18597454 +1
Al 7.88828193 +1 4.24160401 +1 1.56518934 +1
P 6.02781579 +1 3.48978154 +1 0.22466859 +1
Al 7.93498619 +1 1.92851920 +1 4.34933881 +1
Al 5.50855125 +1 5.40873475 +1 3.69683404 +1
Al 10.81830939 +1 6.35171813 +1 2.70364799 +1
Tv -0.58389938 +1 9.08010951 +1 5.77564640 +1
Tv 7.81467675 +1 -4.62928520 +1 6.48572556 +1
Tv 7.45439442 +1 4.26324452 +1 -5.92763102 +1