SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 04:13:14 2021
No. of days remaining = 364
Empirical Formula: Ar36 = 36 atoms
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Argon (Ar) (ICSD 77918)
H=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -16.63036 KCAL/MOL = -69.58143 KJ/MOL
H.o.F. per unit cell = -0.46195 KCAL, for 36 unit cells, unit cell = Ar1
TOTAL ENERGY = -9512.05185 EV
ELECTRONIC ENERGY = -8310627.16509 EV
CORE-CORE REPULSION = 8301115.11324 EV
VOLUME OF UNIT CELL = 115.162 CUBIC ANGSTROMS
DENSITY = 1.152 GRAMS/CC
A = 6.880 ANGSTROMS
B = 4.251 ANGSTROMS
C = 4.327 ANGSTROMS
ALPHA = 114.468 DEGREES
BETA = 90.444 DEGREES
GAMMA = 90.671 DEGREES
VOLUME OF CLUSTER = 2072.91308 ANGSTROMS**3 = 1248.337 CM**3/MOLE
GRADIENT NORM = 8.24506 = 1.37418 PER ATOM
NO. OF FILLED LEVELS = 108
IONIZATION POTENTIAL = 4.867925 EV
HOMO LUMO ENERGIES (EV) = -4.868 3.482
MOLECULAR WEIGHT = 1438.1280
Pressure required to constrain translation vectors
Tv( 37) Pressure: 0.01 GPa
Tv( 38) Pressure: 0.06 GPa
Tv( 39) Pressure: 0.17 GPa
SCF CALCULATIONS = 31
WALL-CLOCK TIME = 43.162 SECONDS
COMPUTATION TIME = 42.917 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Argon (Ar) (ICSD 77918)
H=0 hr=element
Ar -0.05372753 +1 -0.05802797 +1 0.34043292 +1
Ar -3.45151362 +1 -1.05487581 +1 2.36577449 +1
Ar 5.39777150 +1 3.80876257 +1 0.40596251 +1
Ar 1.96530995 +1 2.77536392 +1 2.39350353 +1
Ar -2.08469825 +1 2.82588689 +1 -1.76431724 +1
Ar -5.43973974 +1 1.78169056 +1 0.33305266 +1
Ar 3.34682223 +1 6.66225918 +1 -1.71027805 +1
Ar -0.03017815 +1 5.63790713 +1 0.36290527 +1
Ar -4.13891907 +1 5.70803429 +1 -3.95449374 +1
Ar -7.38900039 +1 4.63604618 +1 -1.80771655 +1
Ar 1.25888998 +1 9.40958746 +1 -3.88677304 +1
Ar -2.05885768 +1 8.44070819 +1 -1.75583926 +1
Ar 1.94439347 +1 -2.94674839 +1 -1.78592846 +1
Ar -1.47935905 +1 -3.96444007 +1 0.31419404 +1
Ar 7.37725751 +1 0.91521960 +1 -1.76714296 +1
Ar 4.03721526 +1 -0.15368687 +1 0.39029134 +1
Ar -0.08370882 +1 -0.06984722 +1 -3.95674379 +1
Ar -3.52994311 +1 -1.21275965 +1 -1.92996359 +1
Ar 5.42318152 +1 3.80072545 +1 -3.95494833 +1
Ar 1.99653660 +1 2.68454008 +1 -1.86970961 +1
Ar -2.14146650 +1 2.80681501 +1 -6.10489964 +1
Ar -5.48139892 +1 1.64120190 +1 -4.09306051 +1
Ar 3.32884624 +1 6.64306720 +1 -6.07723984 +1
Ar -0.03607036 +1 5.52617353 +1 -4.01028540 +1
Ar 3.96609168 +1 -5.75547730 +1 -3.89172959 +1
Ar 0.56677173 +1 -6.72428288 +1 -1.84185459 +1
Ar 9.28601030 +1 -2.01382077 +1 -3.90813596 +1
Ar 6.04092399 +1 -3.03846422 +1 -1.72874653 +1
Ar 1.92027425 +1 -2.96915308 +1 -6.06467552 +1
Ar -1.48160986 +1 -3.97827060 +1 -4.07579749 +1
Ar 7.33735684 +1 0.87086807 +1 -6.06105946 +1
Ar 4.02621582 +1 -0.19223834 +1 -3.97568503 +1
Ar -0.12507603 +1 -0.09128349 +1 -8.09478922 +1
Ar -3.49421333 +1 -1.21566818 +1 -6.11390096 +1
Ar 5.32783992 +1 3.72760224 +1 -8.06704969 +1
Ar 1.99564428 +1 2.63484573 +1 -6.10392119 +1
Tv 11.22487852 +1 7.95916464 +1 0.10706867 +1
Tv -6.26575006 +1 8.67167671 +1 -6.93862666 +1
Tv 6.29056673 +1 -8.95140135 +1 -6.98664678 +1