SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Wed Feb 24 20:48:02 2021 No. of days remaining = 365 Empirical Formula: O24 Al6 P6 = 36 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Sodalite (AlPO4) h=-414.4 hr=crc GRADIENTS WERE INITIALLY ACCEPTABLY SMALL SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -2281.35333 KCAL/MOL = -9545.18231 KJ/MOL H.o.F. per unit cell = -380.22555 KCAL, for 6 unit cells, unit cell = O4 Al1 P1 TOTAL ENERGY = -8590.94003 EV ELECTRONIC ENERGY = -15459451.80570 EV CORE-CORE REPULSION = 15450860.86567 EV VOLUME OF UNIT CELL = 779.500 CUBIC ANGSTROMS DENSITY = 1.559 GRAMS/CC A = 9.227 ANGSTROMS B = 9.202 ANGSTROMS C = 9.181 ANGSTROMS ALPHA = 90.158 DEGREES BETA = 89.855 DEGREES GAMMA = 89.781 DEGREES GRADIENT NORM = 3.22029 = 0.53672 PER ATOM NO. OF FILLED LEVELS = 96 IONIZATION POTENTIAL = 8.604218 EV HOMO LUMO ENERGIES (EV) = -8.604 -0.077 MOLECULAR WEIGHT = 731.7174 Pressure required to constrain translation vectors Tv( 37) Pressure: 0.01 GPa Tv( 38) Pressure: -0.06 GPa Tv( 39) Pressure: 0.07 GPa SCF CALCULATIONS = 1 WALL-CLOCK TIME = 17.234 SECONDS COMPUTATION TIME = 16.607 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Sodalite (AlPO4) h=-414.4 hr=crc Al -0.02048271 +1 0.01713050 +1 0.00729898 +1 O 3.12734324 +1 1.24008687 +1 -2.30204905 +1 O 1.40776445 +1 -0.01157623 +1 -3.53905642 +1 O 1.41688473 +1 -0.01020790 +1 -1.05695749 +1 O 3.14285306 +1 -1.24104426 +1 -2.30727329 +1 P 2.27328397 +1 -0.00556056 +1 -2.30099467 +1 P -0.00422778 +1 -2.28441255 +1 2.30766817 +1 O -0.00162408 +1 -1.42736139 +1 1.06437522 +1 O 1.22875286 +1 -3.15784814 +1 2.30846533 +1 O -1.25065526 +1 -3.13709421 +1 2.31615659 +1 O 0.00879746 +1 -1.41748555 +1 3.54518189 +1 P 4.55136486 +1 4.60378736 +1 -4.59725680 +1 O 3.35179309 +1 -4.58489874 +1 3.75543715 +1 O 4.55404944 +1 3.37249292 +1 -3.72174976 +1 O 4.57385806 +1 -3.35213114 +1 -3.75777040 +1 O -3.35294295 +1 -4.58072561 +1 3.74409410 +1 P -2.31293059 +1 0.00373252 +1 -2.30302956 +1 O -3.18396350 +1 1.23815063 +1 -2.30435053 +1 O -1.45225864 +1 0.01651234 +1 -1.06124107 +1 O -1.45491670 +1 0.00669926 +1 -3.54556361 +1 O -3.16577347 +1 -1.24282361 +1 -2.29973834 +1 P 4.56986260 +1 4.59206849 +1 0.01297024 +1 O 4.57132523 +1 3.34402419 +1 -0.83735808 +1 O 3.35596631 +1 -4.60076406 +1 0.86747425 +1 O -3.35104074 +1 -4.59416190 +1 0.85993540 +1 O 4.58898513 +1 -3.38112241 +1 -0.87982887 +1 P -0.01554018 +1 2.31196863 +1 2.31652321 +1 O 1.22810520 +1 3.16803041 +1 2.31507902 +1 O -0.02276768 +1 1.44468288 +1 1.07889900 +1 O -0.02189776 +1 1.45358736 +1 3.55873617 +1 O -1.24992547 +1 3.18327395 +1 2.31226438 +1 Al 2.30009614 +1 -4.58334589 +1 2.30910556 +1 Al 4.57526926 +1 -2.30661279 +1 -2.30235021 +1 Al -0.01921999 +1 -0.01180615 +1 -4.61160976 +1 Al -2.29641329 +1 -4.59117135 +1 2.30340370 +1 Al 4.56703845 +1 2.30137689 +1 -2.29632982 +1 Tv 0.01911434 +1 0.02183453 +1 9.22668896 +1 Tv -0.02239211 +1 9.20176000 +1 0.01339725 +1 Tv 9.18124404 +1 -0.00301940 +1 0.00415795 +1