SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 03:47:55 2021
No. of days remaining = 364
Empirical Formula: Sb64 = 64 atoms
MERS=(4,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Antimony (Sb) (ICSD 651499)
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1025.53253 KCAL/MOL = -4290.82811 KJ/MOL
H.o.F. per unit cell = -16.02395 KCAL, for 64 unit cells, unit cell = Sb1
TOTAL ENERGY = -7939.25784 EV
ELECTRONIC ENERGY = -23384574.12309 EV
CORE-CORE REPULSION = 23376634.86525 EV
VOLUME OF UNIT CELL = 27.864 CUBIC ANGSTROMS
DENSITY = 7.256 GRAMS/CC
A = 3.032 ANGSTROMS
B = 3.038 ANGSTROMS
C = 3.025 ANGSTROMS
ALPHA = 90.028 DEGREES
BETA = 90.050 DEGREES
GAMMA = 90.056 DEGREES
VOLUME OF CLUSTER = 1783.31017 ANGSTROMS**3 = 1073.934 CM**3/MOLE
GRADIENT NORM = 13.68427 = 1.71053 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 5.405212 EV
HOMO LUMO ENERGIES (EV) = -5.405 -2.493
MOLECULAR WEIGHT = 7792.0000
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.23 GPa
Tv( 66) Pressure: 0.20 GPa
Tv( 67) Pressure: 0.35 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 28 MINUTES AND 42.914 SECONDS
COMPUTATION TIME = 28 MINUTES AND 28.586 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(4,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Antimony (Sb) (ICSD 651499)
h=0 hr=element
Sb 0.21264106 +1 0.21573958 +1 -0.26124480 +1
Sb 3.21824467 +1 0.13548815 +1 -0.22958071 +1
Sb 6.25198111 +1 0.18405788 +1 -0.23390728 +1
Sb 9.27973787 +1 0.13614887 +1 -0.07497887 +1
Sb 0.15761382 +1 3.18631825 +1 -0.21828151 +1
Sb 3.22735701 +1 3.24165217 +1 -0.22484659 +1
Sb 6.24153011 +1 3.14979289 +1 -0.09243232 +1
Sb 9.29861382 +1 3.25799667 +1 -0.22433292 +1
Sb 0.18666660 +1 6.25172909 +1 -0.23638364 +1
Sb 3.14438650 +1 6.25927481 +1 -0.08965690 +1
Sb 6.28122174 +1 6.28025721 +1 -0.23439317 +1
Sb 9.32339576 +1 6.28166515 +1 -0.15911432 +1
Sb 0.15891375 +1 9.31773392 +1 -0.09227493 +1
Sb 3.24924454 +1 9.30005998 +1 -0.21514903 +1
Sb 6.26791601 +1 9.32943303 +1 -0.14935069 +1
Sb 9.26863986 +1 9.26968983 +1 -0.26439014 +1
Sb 0.24699105 +1 0.23605238 +1 -3.24200069 +1
Sb 3.23166617 +1 0.18417843 +1 -3.22952587 +1
Sb 6.20347470 +1 0.13211273 +1 -3.22065657 +1
Sb 9.30011142 +1 0.18662474 +1 -3.21763505 +1
Sb 0.18199093 +1 3.26178865 +1 -3.23048047 +1
Sb 3.18404618 +1 3.13746407 +1 -3.17896570 +1
Sb 6.29715332 +1 3.26181689 +1 -3.23814943 +1
Sb 9.29586888 +1 3.23356861 +1 -3.19983465 +1
Sb 0.14521065 +1 6.22623128 +1 -3.22348779 +1
Sb 3.25849390 +1 6.30668012 +1 -3.24051283 +1
Sb 6.26220575 +1 6.27698493 +1 -3.17229870 +1
Sb 9.28669728 +1 6.26699051 +1 -3.20599755 +1
Sb 0.18426811 +1 9.27953791 +1 -3.21477194 +1
Sb 3.24191264 +1 9.34893451 +1 -3.20626496 +1
Sb 6.27419807 +1 9.29439314 +1 -3.20756296 +1
Sb 9.26304399 +1 9.27024874 +1 -3.23540154 +1
Sb 0.19469374 +1 0.19233768 +1 -6.23732465 +1
Sb 3.23803363 +1 0.21451108 +1 -6.21524229 +1
Sb 6.25829432 +1 0.15502943 +1 -6.21510252 +1
Sb 9.27461614 +1 0.23864533 +1 -6.33702454 +1
Sb 0.22302795 +1 3.21207730 +1 -6.22610861 +1
Sb 3.21380628 +1 3.22004447 +1 -6.20175585 +1
Sb 6.21337212 +1 3.24219263 +1 -6.33939026 +1
Sb 9.31652539 +1 3.23657237 +1 -6.20642552 +1
Sb 0.16363742 +1 6.26781529 +1 -6.21308345 +1
Sb 3.21666070 +1 6.24032576 +1 -6.34127738 +1
Sb 6.29843621 +1 6.29420597 +1 -6.14332451 +1
Sb 9.28028742 +1 6.22331215 +1 -6.24621092 +1
Sb 0.24087062 +1 9.33023334 +1 -6.31825663 +1
Sb 3.23925232 +1 9.32438857 +1 -6.21476855 +1
Sb 6.22053492 +1 9.27184511 +1 -6.25330507 +1
Sb 9.26246350 +1 9.26409618 +1 -6.17449953 +1
Sb 0.11632749 +1 0.12319409 +1 -9.20048291 +1
Sb 3.21294958 +1 0.21576600 +1 -9.28593951 +1
Sb 6.32618754 +1 0.26037233 +1 -9.27694683 +1
Sb 9.29690130 +1 0.18302828 +1 -9.27600731 +1
Sb 0.20929309 +1 3.23346455 +1 -9.28666123 +1
Sb 3.29137125 +1 3.31241091 +1 -9.32442913 +1
Sb 6.26796481 +1 3.24563425 +1 -9.24550447 +1
Sb 9.23021906 +1 3.13940600 +1 -9.25597739 +1
Sb 0.26612706 +1 6.32997482 +1 -9.26202306 +1
Sb 3.24716158 +1 6.27802668 +1 -9.24507289 +1
Sb 6.19355671 +1 6.21558509 +1 -9.34091466 +1
Sb 9.27464260 +1 6.26395601 +1 -9.25239790 +1
Sb 0.18505668 +1 9.31016071 +1 -9.27757826 +1
Sb 3.13133728 +1 9.23497802 +1 -9.26482273 +1
Sb 6.25692095 +1 9.30464990 +1 -9.24726211 +1
Sb 9.36190784 +1 9.38096813 +1 -9.18069994 +1
Tv 12.12792653 +1 -0.00928709 +1 0.02006978 +1
Tv -0.00250630 +1 12.15375287 +1 0.02206181 +1
Tv 0.00952383 +1 0.01606146 +1 -12.09841239 +1