SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:30:44 2021
No. of days remaining = 363
Empirical Formula: Kr36 = 36 atoms
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Krypton (Kr) (ICSD 9785)
H=0 hr=element
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -24.38838 KCAL/MOL = -102.04099 KJ/MOL
H.o.F. per unit cell = -0.67746 KCAL, for 36 unit cells, unit cell = Kr1
TOTAL ENERGY = -9324.69185 EV
ELECTRONIC ENERGY = -10677078.95716 EV
CORE-CORE REPULSION = 10667754.26530 EV
VOLUME OF UNIT CELL = 91.838 CUBIC ANGSTROMS
DENSITY = 3.030 GRAMS/CC
A = 6.550 ANGSTROMS
B = 4.018 ANGSTROMS
C = 4.019 ANGSTROMS
ALPHA = 119.731 DEGREES
BETA = 90.012 DEGREES
GAMMA = 90.008 DEGREES
VOLUME OF CLUSTER = 1653.08936 ANGSTROMS**3 = 995.513 CM**3/MOLE
GRADIENT NORM = 0.85770 = 0.14295 PER ATOM
NO. OF FILLED LEVELS = 108
IONIZATION POTENTIAL = 5.889080 EV
HOMO LUMO ENERGIES (EV) = -5.889 2.818
MOLECULAR WEIGHT = 3016.8000
Pressure required to constrain translation vectors
Tv( 37) Pressure: 0.01 GPa
Tv( 38) Pressure: 0.01 GPa
Tv( 39) Pressure: 0.01 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 2.150 SECONDS
COMPUTATION TIME = 2.132 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Krypton (Kr) (ICSD 9785)
H=0 hr=element
Kr 0.00069812 +1 0.00080597 +1 0.00371144 +1
Kr -3.33434928 +1 -0.94290989 +1 2.00320056 +1
Kr 5.33306303 +1 3.77234432 +1 0.00356713 +1
Kr 1.99821293 +1 2.82895222 +1 2.00339834 +1
Kr -2.00145059 +1 2.82799531 +1 -1.99863451 +1
Kr -5.33381543 +1 1.88413350 +1 0.00106168 +1
Kr 3.33087040 +1 6.59955026 +1 -1.99732700 +1
Kr -0.00131369 +1 5.65597476 +1 0.00123746 +1
Kr -4.00304982 +1 5.65916127 +1 -3.99917879 +1
Kr -7.33625522 +1 4.71315397 +1 -1.99936519 +1
Kr 1.32935553 +1 9.43056726 +1 -3.99941382 +1
Kr -2.00221966 +1 8.48510447 +1 -1.99925572 +1
Kr 2.00182620 +1 -2.82859509 +1 -2.00042231 +1
Kr -1.33151958 +1 -3.77374297 +1 0.00088970 +1
Kr 7.33419633 +1 0.94295410 +1 -2.00055987 +1
Kr 4.00103309 +1 -0.00182475 +1 0.00105304 +1
Kr -0.00030303 +1 0.00002334 +1 -3.99975754 +1
Kr -3.33252403 +1 -0.94525828 +1 -1.99994576 +1
Kr 5.33200755 +1 3.77159534 +1 -3.99984563 +1
Kr 2.00008962 +1 2.82667245 +1 -1.99983898 +1
Kr -2.00188925 +1 2.82828359 +1 -6.00171819 +1
Kr -5.33369173 +1 1.88509264 +1 -4.00328734 +1
Kr 3.33187645 +1 6.59982217 +1 -6.00170869 +1
Kr -0.00094678 +1 5.65704766 +1 -4.00330029 +1
Kr 4.00122575 +1 -5.65743551 +1 -3.99994222 +1
Kr 0.66728168 +1 -6.60207117 +1 -1.99816873 +1
Kr 9.33347692 +1 -1.88589378 +1 -3.99996084 +1
Kr 5.99990363 +1 -2.83017129 +1 -1.99793627 +1
Kr 2.00199609 +1 -2.83026473 +1 -6.00229602 +1
Kr -1.33341315 +1 -3.77197997 +1 -4.00035600 +1
Kr 7.33427020 +1 0.94131360 +1 -6.00232932 +1
Kr 3.99918140 +1 -0.00004218 +1 -4.00024885 +1
Kr 0.00050035 +1 -0.00057271 +1 -8.00250337 +1
Kr -3.33447151 +1 -0.94312702 +1 -6.00355346 +1
Kr 5.33265424 +1 3.77091117 +1 -8.00262386 +1
Kr 1.99803997 +1 2.82880599 +1 -6.00348218 +1
Tv 10.69548861 +1 7.56499295 +1 0.00066513 +1
Tv -6.02067205 +1 8.50967458 +1 -6.05111961 +1
Tv 6.01918994 +1 -8.51373537 +1 -6.05254642 +1