SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:34:57 2021
No. of days remaining = 364
Empirical Formula: Xe36 = 36 atoms
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Xenon (Xe) (ICSD 9786)
H=0 hr=element
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -57.81691 KCAL/MOL = -241.90594 KJ/MOL
H.o.F. per unit cell = -1.60603 KCAL, for 36 unit cells, unit cell = Xe1
TOTAL ENERGY = -13124.17499 EV
ELECTRONIC ENERGY = -8289157.84037 EV
CORE-CORE REPULSION = 8276033.66537 EV
VOLUME OF UNIT CELL = 131.534 CUBIC ANGSTROMS
DENSITY = 3.315 GRAMS/CC
A = 7.389 ANGSTROMS
B = 4.516 ANGSTROMS
C = 4.508 ANGSTROMS
ALPHA = 119.024 DEGREES
BETA = 90.199 DEGREES
GAMMA = 90.366 DEGREES
VOLUME OF CLUSTER = 2367.60370 ANGSTROMS**3 = 1425.803 CM**3/MOLE
GRADIENT NORM = 3.56525 = 0.59421 PER ATOM
NO. OF FILLED LEVELS = 108
IONIZATION POTENTIAL = 13.177760 EV
HOMO LUMO ENERGIES (EV) = -13.178 -9.417
MOLECULAR WEIGHT = 4726.8000
Pressure required to constrain translation vectors
Tv( 37) Pressure: -0.01 GPa
Tv( 38) Pressure: -0.06 GPa
Tv( 39) Pressure: -0.06 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 2.848 SECONDS
COMPUTATION TIME = 2.832 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Xenon (Xe) (ICSD 9786)
H=0 hr=element
Xe -0.03879753 +1 -0.03256137 +1 0.19599489 +1
Xe -3.76790708 +1 -1.11663980 +1 2.41784063 +1
Xe 5.98469628 +1 4.22858392 +1 0.19891308 +1
Xe 2.23683499 +1 3.13809890 +1 2.41987215 +1
Xe -2.28520754 +1 3.11459395 +1 -2.09818082 +1
Xe -6.02416897 +1 2.02355147 +1 0.12794622 +1
Xe 3.74292467 +1 7.37889755 +1 -2.09111755 +1
Xe -0.00815076 +1 6.28692541 +1 0.13013844 +1
Xe -4.53184204 +1 6.25947731 +1 -4.40622674 +1
Xe -8.25995833 +1 5.16981784 +1 -2.17091329 +1
Xe 1.48885075 +1 10.51688079 +1 -4.40029238 +1
Xe -2.24913869 +1 9.43037122 +1 -2.16795317 +1
Xe 2.18551301 +1 -3.18602065 +1 -2.07789509 +1
Xe -1.54314419 +1 -4.29925226 +1 0.16261521 +1
Xe 8.20328409 +1 1.07208226 +1 -2.07248412 +1
Xe 4.47943369 +1 -0.03784471 +1 0.17395546 +1
Xe -0.06069233 +1 -0.04232116 +1 -4.37071763 +1
Xe -3.79862099 +1 -1.15624137 +1 -2.14867163 +1
Xe 5.96894979 +1 4.22485723 +1 -4.36947640 +1
Xe 2.23264084 +1 3.10978884 +1 -2.14023811 +1
Xe -2.31011517 +1 3.10603942 +1 -6.68647991 +1
Xe -6.03862270 +1 1.99083821 +1 -4.44465422 +1
Xe 3.71322890 +1 7.36518512 +1 -6.68017487 +1
Xe -0.01236373 +1 6.25291651 +1 -4.43453503 +1
Xe 4.42130045 +1 -6.36193683 +1 -4.33828153 +1
Xe 0.67922261 +1 -7.44869295 +1 -2.11217964 +1
Xe 10.42999996 +1 -2.10173239 +1 -4.33721799 +1
Xe 6.70069201 +1 -3.19019157 +1 -2.10155582 +1
Xe 2.18004848 +1 -3.21893524 +1 -6.63598241 +1
Xe -1.57571093 +1 -4.31027881 +1 -4.42268958 +1
Xe 8.19312341 +1 1.04643268 +1 -6.63745400 +1
Xe 4.45407474 +1 -0.04528306 +1 -4.41309615 +1
Xe -0.06479829 +1 -0.06957648 +1 -8.90483828 +1
Xe -3.81701577 +1 -1.16120649 +1 -6.71482004 +1
Xe 5.93885451 +1 4.18468500 +1 -8.92338824 +1
Xe 2.21136654 +1 3.10275416 +1 -6.70250384 +1
Tv 12.06027060 +1 8.54028566 +1 0.03543289 +1
Tv -6.79314975 +1 9.47199877 +1 -6.90497197 +1
Tv 6.72119382 +1 -9.54430973 +1 -6.83007911 +1