SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:22:36 2021
No. of days remaining = 365
Empirical Formula: O48 Sr20 P12 Cl4 = 84 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium chlorapatite (Sr5(PO4)3Cl) (ICSD 1404651)
h=-1581 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6376.75470 KCAL/MOL = -26680.34165 KJ/MOL
H.o.F. per unit cell = -1594.18867 KCAL, for 4 unit cells, unit cell = O12 Sr5 P3 Cl1
TOTAL ENERGY = -17869.79481 EV
ELECTRONIC ENERGY = -82240699.03747 EV
CORE-CORE REPULSION = 82222829.24266 EV
VOLUME OF UNIT CELL = 483.482 CUBIC ANGSTROMS
DENSITY = 5.210 GRAMS/CC
A = 6.552 ANGSTROMS
B = 9.238 ANGSTROMS
C = 9.234 ANGSTROMS
ALPHA = 120.074 DEGREES
BETA = 88.623 DEGREES
GAMMA = 91.348 DEGREES
VOLUME OF CLUSTER = 966.96355 ANGSTROMS**3 = 582.319 CM**3/MOLE
GRADIENT NORM = 6.16443 = 0.67259 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 3.838424 EV
HOMO LUMO ENERGIES (EV) = -3.838 2.680
MOLECULAR WEIGHT = 3033.8683
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.10 GPa
Tv( 86) Pressure: 0.03 GPa
Tv( 87) Pressure: 0.09 GPa
SCF CALCULATIONS = 33
WALL-CLOCK TIME = 23 MINUTES AND 38.570 SECONDS
COMPUTATION TIME = 23 MINUTES AND 10.585 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium chlorapatite (Sr5(PO4)3Cl) (ICSD 1404651)
h=-1581 hr=guess
O 0.25886660 +1 -0.24511338 +1 -0.22528962 +1
O -6.38248175 +1 -1.07890928 +1 -2.81690228 +1
O 2.89310748 +1 -3.62931467 +1 2.61526502 +1
O -4.77824230 +1 1.27028933 +1 0.10225673 +1
O 0.21351851 +1 -4.40729804 +1 -1.65898183 +1
O -2.98887755 +1 -2.77090616 +1 0.20816207 +1
O -3.21069845 +1 2.48637486 +1 -1.35912552 +1
O -3.13660464 +1 -5.89628239 +1 0.53696938 +1
O -1.76554397 +1 -2.00727694 +1 -1.77322580 +1
O -3.08981314 +1 -0.47585441 +1 2.40383224 +1
O -4.78398551 +1 -1.03663409 +1 -4.66241870 +1
O -0.71473296 +1 -4.37924194 +1 4.75292949 +1
O -2.02023045 +1 -1.01484324 +1 -4.73160448 +1
O -2.60331479 +1 2.26326131 +1 1.06919182 +1
O -2.13258077 +1 1.72914483 +1 -4.07575198 +1
O 3.96610607 +1 4.74707974 +1 -0.92469773 +1
O -0.34832114 +1 -0.01430122 +1 -2.64672496 +1
O 4.07806899 +1 1.99810819 +1 -1.59372474 +1
Sr -1.89132817 +1 7.43535630 +1 -1.63663815 +1
Sr 0.85491074 +1 -3.33902344 +1 3.40354240 +1
Sr -1.31363159 +1 3.29457041 +1 -2.39548130 +1
Sr -1.06970159 +1 -5.18212166 +1 0.06723838 +1
Sr -3.82556721 +1 5.59289814 +1 -4.96623634 +1
Sr -1.65244272 +1 -1.03647716 +1 0.82613203 +1
P 0.33495285 +1 0.67729740 +1 -1.44845587 +1
P -5.67184223 +1 -0.13229400 +1 -3.80214073 +1
P -1.74736162 +1 -2.50314464 +1 -5.02834796 +1
P -3.29270733 +1 1.57521993 +1 -0.12713633 +1
P -3.06572150 +1 2.56411805 +1 -4.97149888 +1
P -2.87963535 +1 -2.96529893 +1 -1.30694495 +1
O -0.26098622 +1 2.03661239 +1 -1.02731273 +1
O -4.72953166 +1 0.67331282 +1 -2.87585404 +1
O 1.15306092 +1 4.59465519 +1 0.42318321 +1
O -2.70720286 +1 0.20940353 +1 -0.54694566 +1
O 1.74162265 +1 1.56682118 +1 1.34822194 +1
O -4.15040630 +1 -2.38374124 +1 -1.95590439 +1
Sr -2.63145023 +1 -0.15046406 +1 -2.75062861 +1
Sr 2.30049414 +1 3.10426927 +1 -0.81004098 +1
Sr -0.33070498 +1 2.40967791 +1 1.17481595 +1
Sr -5.26332760 +1 -0.84628663 +1 -0.76615463 +1
Cl -1.10053407 +1 5.81107176 +1 -4.03330271 +1
Cl 0.56145289 +1 -2.82171839 +1 0.44552236 +1
O 5.16379626 +1 1.22132408 +1 -4.32350316 +1
O -1.48712848 +1 0.40587912 +1 -6.90652947 +1
O 7.78909528 +1 -2.15078474 +1 -1.48598055 +1
O 0.10738206 +1 2.78906521 +1 -3.99674587 +1
O 5.10280119 +1 -2.92598677 +1 -5.75315221 +1
O 1.90752309 +1 -1.28980183 +1 -3.88065131 +1
O 1.70319774 +1 3.94299174 +1 -5.46726554 +1
O 1.75695505 +1 -4.41854673 +1 -3.55868702 +1
O 3.12951180 +1 -0.52507907 +1 -5.86313420 +1
O 1.81814298 +1 0.99667603 +1 -1.67722980 +1
O 0.11410660 +1 0.44596797 +1 -8.74965335 +1
O 4.17281077 +1 -2.89085457 +1 0.66563141 +1
O 2.87584667 +1 0.46311853 +1 -8.82493721 +1
O 2.29624590 +1 3.74560178 +1 -3.02603736 +1
O 2.76311735 +1 3.21413210 +1 -8.16057172 +1
O 8.86529506 +1 6.22859982 +1 -5.01329786 +1
O 4.54580066 +1 1.46372640 +1 -6.73740108 +1
O 8.97483529 +1 3.47571426 +1 -5.68043126 +1
Sr 3.00592670 +1 8.91736036 +1 -5.72344904 +1
Sr 5.75389475 +1 -1.85604253 +1 -0.68521876 +1
Sr 3.58752651 +1 4.77058912 +1 -6.48440846 +1
Sr 3.82490565 +1 -3.70236943 +1 -4.01685349 +1
Sr 1.07007906 +1 7.07482998 +1 -9.05528798 +1
Sr 3.24385724 +1 0.44520623 +1 -3.26120616 +1
P 5.23113209 +1 2.15480960 +1 -5.53887938 +1
P -0.77443913 +1 1.35118137 +1 -7.89087680 +1
P 3.15188685 +1 -1.02445252 +1 -9.12166998 +1
P 1.60149249 +1 3.05714244 +1 -4.21806321 +1
P 1.83372481 +1 4.04913597 +1 -9.05992750 +1
P 2.01768094 +1 -1.48458223 +1 -5.39575542 +1
O 4.61664615 +1 3.50198074 +1 -5.10804915 +1
O 0.16748870 +1 2.15535715 +1 -6.96340082 +1
O 6.04744883 +1 6.07140077 +1 -3.66264086 +1
O 2.14857288 +1 1.66937753 +1 -4.62145814 +1
O 6.64639718 +1 3.05374704 +1 -2.74921595 +1
O 0.74515141 +1 -0.90623452 +1 -6.04425557 +1
Sr 2.26459506 +1 1.33218419 +1 -6.83775584 +1
Sr 7.20132009 +1 4.58396013 +1 -4.89714323 +1
Sr 4.56974297 +1 3.89199853 +1 -2.91271358 +1
Sr -0.36104893 +1 0.63741862 +1 -4.85418972 +1
Cl 3.79782300 +1 7.29161502 +1 -8.12170662 +1
Cl 5.45653754 +1 -1.34497667 +1 -3.63786677 +1
Tv 9.79958920 +1 2.96324429 +1 -8.17950300 +1
Tv 5.77824993 +1 -0.18188314 +1 7.20508931 +1
Tv -4.11968667 +1 7.89908767 +1 -2.42960853 +1