SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 21:43:15 2021
No. of days remaining = 365
Empirical Formula: Si6 Na12 F36 = 54 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium hexafluorosilicate (Na2SiF6) (ICSD 16598)
h=-695.4 hr=crc
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4078.61643 KCAL/MOL = -17064.93116 KJ/MOL
H.o.F. per unit cell = -679.76941 KCAL, for 6 unit cells, unit cell = Si1 Na2 F6
TOTAL ENERGY = -17555.86694 EV
ELECTRONIC ENERGY = -39665864.68761 EV
CORE-CORE REPULSION = 39648308.82067 EV
VOLUME OF UNIT CELL = 369.349 CUBIC ANGSTROMS
DENSITY = 2.536 GRAMS/CC
A = 5.007 ANGSTROMS
B = 9.246 ANGSTROMS
C = 9.236 ANGSTROMS
ALPHA = 120.241 DEGREES
BETA = 90.086 DEGREES
GAMMA = 89.965 DEGREES
VOLUME OF CLUSTER = 738.69764 ANGSTROMS**3 = 444.854 CM**3/MOLE
GRADIENT NORM = 4.60064 = 0.62607 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 12.954154 EV
HOMO LUMO ENERGIES (EV) = -12.954 0.900
MOLECULAR WEIGHT = 1128.3326
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.02 GPa
Tv( 56) Pressure: -0.06 GPa
Tv( 57) Pressure: 0.00 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 14.437 SECONDS
COMPUTATION TIME = 14.219 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium hexafluorosilicate (Na2SiF6) (ICSD 16598)
h=-695.4 hr=crc
Si 0.08136141 +1 0.02788439 +1 0.03274626 +1
Si -3.39072795 +1 -4.64437827 +1 -0.03450517 +1
Si -5.77016423 +1 0.13268724 +1 -0.03733566 +1
Na 0.09103493 +1 -3.45218661 +1 -0.83234293 +1
Na -2.67163767 +1 2.15852935 +1 -0.86627929 +1
Na -4.29599475 +1 -2.15042332 +1 -2.71443974 +1
Na -0.98432714 +1 2.02188320 +1 2.82033305 +1
Na 0.97649121 +1 -1.96213800 +1 2.85395444 +1
Na -2.96443594 +1 -1.45046331 +1 0.99054436 +1
F -1.07317726 +1 0.88103772 +1 0.85056308 +1
F 0.97714588 +1 -0.19403502 +1 1.40743932 +1
F -0.75149229 +1 -1.36961742 +1 0.35069077 +1
F 1.12806314 +1 1.28684592 +1 -0.17052886 +1
F 0.97792342 +1 -0.96253285 +1 -0.93666820 +1
F -0.80114398 +1 0.50157890 +1 -1.28521646 +1
F -3.36187087 +1 -3.14772843 +1 -0.74819573 +1
F -1.78126875 +1 -4.87077563 +1 -0.37591383 +1
F -3.80350022 +1 -5.35341014 +1 -1.47731906 +1
F -5.77035077 +1 1.13782576 +1 1.28353792 +1
F -5.40152910 +1 -1.16925250 +1 0.92185304 +1
F -7.39418127 +1 -0.15230146 +1 0.15981056 +1
F -3.35019154 +1 -6.12681424 +1 0.70585782 +1
F -5.01299435 +1 -4.49412991 +1 0.26064749 +1
F -3.00664358 +1 -3.88189982 +1 1.38361809 +1
F -5.84876420 +1 -0.84586519 +1 -1.37117538 +1
F -6.09913385 +1 1.47403060 +1 -0.95005836 +1
F -4.14041341 +1 0.34536656 +1 -0.22912781 +1
Si 2.27660054 +1 1.06467514 +1 -4.32829949 +1
Si -1.18331514 +1 -3.60101404 +1 -4.43645068 +1
Si -3.58204367 +1 1.16160692 +1 -4.41039880 +1
Na 2.30127863 +1 -2.40611073 +1 -5.21091467 +1
Na -0.47932553 +1 3.18303578 +1 -5.26376977 +1
Na -2.09771260 +1 -1.09301277 +1 -7.08989163 +1
Na 1.21565364 +1 3.07277003 +1 -1.57335541 +1
Na 3.18356823 +1 -0.93824432 +1 -1.51829992 +1
Na -0.78361597 +1 -0.42224898 +1 -3.38386118 +1
F 1.11894464 +1 1.95003128 +1 -3.55100463 +1
F 3.13386823 +1 0.85929960 +1 -2.92973833 +1
F 1.41965440 +1 -0.31794469 +1 -4.02509649 +1
F 3.34911716 +1 2.30423037 +1 -4.53801456 +1
F 3.18964789 +1 0.04784224 +1 -5.25612240 +1
F 1.43201791 +1 1.53425490 +1 -5.67177092 +1
F -1.14076580 +1 -2.09883113 +1 -5.13624032 +1
F 0.42946934 +1 -3.82663379 +1 -4.75838121 +1
F -1.59030921 +1 -4.29740847 +1 -5.88608892 +1
F -3.56894474 +1 2.15744409 +1 -3.08347693 +1
F -3.21929780 +1 -0.15484342 +1 -3.46995156 +1
F -5.20678505 +1 0.88494079 +1 -4.21104629 +1
F -1.15977699 +1 -5.09066295 +1 -3.71038661 +1
F -2.80739135 +1 -3.44282754 +1 -4.14849954 +1
F -0.81457425 +1 -2.85738094 +1 -3.00329919 +1
F -3.66608392 +1 0.19877627 +1 -5.75603241 +1
F -3.90883038 +1 2.51046255 +1 -5.31493846 +1
F -1.95222874 +1 1.36948813 +1 -4.60881631 +1
Tv 4.38990048 +1 2.07247828 +1 -8.75751484 +1
Tv 7.15125349 +1 -5.38873997 +1 2.30304473 +1
Tv 0.05334338 +1 8.97813063 +1 2.16726377 +1