SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:19:10 2021
No. of days remaining = 364
Empirical Formula: H48 O48 Te8 = 104 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Telluric acid (Te(OH)6)) (ICSD 2879)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1842.14570 KCAL/MOL = -7707.53761 KJ/MOL
H.o.F. per unit cell = -230.26821 KCAL, for 8 unit cells, unit cell = H6 O6 Te1
TOTAL ENERGY = -16854.16022 EV
ELECTRONIC ENERGY = -61601235.06988 EV
CORE-CORE REPULSION = 61584380.90966 EV
VOLUME OF UNIT CELL = 451.641 CUBIC ANGSTROMS
DENSITY = 3.377 GRAMS/CC
A = 10.810 ANGSTROMS
B = 8.967 ANGSTROMS
C = 6.439 ANGSTROMS
ALPHA = 90.099 DEGREES
BETA = 133.647 DEGREES
GAMMA = 89.998 DEGREES
VOLUME OF CLUSTER = 903.28142 ANGSTROMS**3 = 543.968 CM**3/MOLE
GRADIENT NORM = 4.92791 = 0.48322 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 13.212080 EV
HOMO LUMO ENERGIES (EV) = -13.212 -4.735
MOLECULAR WEIGHT = 1837.1504
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.02 GPa
Tv( 106) Pressure: 0.01 GPa
Tv( 107) Pressure: -0.06 GPa
SCF CALCULATIONS = 298
WALL-CLOCK TIME = 1 HOUR 34 MINUTES AND 7.596 SECONDS
COMPUTATION TIME = 1 HOUR 32 MINUTES AND 19.509 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Telluric acid (Te(OH)6)) (ICSD 2879)
Te -0.16247137 +1 -0.25720192 +1 -0.15518343 +1
Te -6.12423637 +1 -0.05529647 +1 -0.14092991 +1
Te -3.18817099 +1 -4.70737532 +1 0.15097914 +1
Te -3.08767812 +1 4.41979385 +1 -0.42303399 +1
O 0.31836039 +1 -0.70217921 +1 -1.90469264 +1
O -4.64579487 +1 -1.01465513 +1 0.47445229 +1
O -0.65471216 +1 0.18556139 +1 1.59129930 +1
O -7.59494376 +1 0.91015707 +1 -0.76738579 +1
O 1.47145176 +1 0.63421274 +1 0.01192448 +1
O -6.78706332 +1 -1.64801003 +1 -0.86291596 +1
O -1.79582048 +1 -1.15119905 +1 -0.32377515 +1
O -5.48698566 +1 1.53726655 +1 0.60642239 +1
O -7.02079703 +1 -0.46414464 +1 1.45712118 +1
O -0.93436827 +1 1.32956559 +1 -0.79008009 +1
O -5.22456428 +1 0.32309613 +1 -1.74139453 +1
O 0.59897435 +1 -1.84719709 +1 0.48193416 +1
O -2.61745736 +1 -3.98174693 +1 -1.47403125 +1
O -2.59910713 +1 2.91329038 +1 0.57244840 +1
O -3.75539585 +1 -5.44098830 +1 1.77732868 +1
O -3.55872015 +1 5.90463024 +1 -1.46201119 +1
O -4.73288390 +1 3.64429198 +1 -0.85649049 +1
O -2.35715814 +1 -3.33292623 +1 1.10110092 +1
O -1.50267257 +1 5.26980242 +1 0.07790797 +1
O -4.05079931 +1 -6.08877730 +1 -0.76355220 +1
O -3.96352634 +1 5.12160340 +1 1.08519999 +1
O -4.72297873 +1 -3.63141050 +1 0.04432739 +1
O -2.21829476 +1 3.70826205 +1 -1.92800312 +1
O -1.63767026 +1 -5.76327040 +1 0.24485097 +1
H -7.57399798 +1 1.91424678 +1 -0.59016333 +1
H -1.54709158 +1 -0.18809997 +1 1.91310934 +1
H -4.64633019 +1 -2.01168890 +1 0.25701966 +1
H 1.20777394 +1 -0.31924881 +1 -2.22977744 +1
H 1.95322488 +1 0.59959359 +1 0.90021964 +1
H -7.28550940 +1 -1.60957558 +1 -1.74129639 +1
H -2.27650422 +1 -1.12766076 +1 -1.21258371 +1
H -4.97801988 +1 1.49226911 +1 1.47871472 +1
H 0.79603954 +1 -1.91761079 +1 1.46936939 +1
H -5.77976968 +1 0.63477103 +1 -2.52376508 +1
H -1.17008262 +1 1.36989426 +1 -1.76977276 +1
H -6.45981289 +1 -0.74345797 +1 2.24794676 +1
H -1.77237373 +1 -4.40602815 +1 -1.86612987 +1
H -1.96765402 +1 2.26489060 +1 0.10055463 +1
H -4.59377569 +1 -5.02412214 +1 2.18006169 +1
H -4.20581068 +1 6.55207980 +1 -1.01182381 +1
H -4.35191983 +1 -6.87885842 +1 -0.20534966 +1
H -1.25685949 +1 6.10226157 +1 -0.45537958 +1
H -2.04517960 +1 -2.53690679 +1 0.54788030 +1
H -4.99660279 +1 2.81639414 +1 -0.32780698 +1
H -3.38385855 +1 5.34866783 +1 1.87176645 +1
H -5.36413324 +1 -3.83383007 +1 -0.70110602 +1
H -2.79890108 +1 3.48699725 +1 -2.71570636 +1
H -1.05614264 +1 -5.64309250 +1 1.05598226 +1
Te -0.88100292 +1 -4.85371114 +1 4.31692150 +1
Te -6.82567367 +1 -4.64194321 +1 4.36180678 +1
Te -3.91500386 +1 -9.30351842 +1 4.63469920 +1
Te -3.80160076 +1 -0.18828061 +1 4.00798242 +1
O -0.39271748 +1 -5.30303577 +1 2.57072254 +1
O -5.36447016 +1 -5.62563541 +1 4.97615253 +1
O -1.37114798 +1 -4.41129554 +1 6.06363487 +1
O -8.29220006 +1 -3.65860269 +1 3.75592188 +1
O 0.75142648 +1 -3.95807140 +1 4.48413699 +1
O -7.51372801 +1 -6.21527913 +1 3.62636785 +1
O -2.51406990 +1 -5.74380667 +1 4.13317827 +1
O -6.15114448 +1 -3.05228966 +1 5.07905964 +1
O -7.71998583 +1 -5.02399874 +1 5.96598534 +1
O -1.64231296 +1 -3.26418356 +1 3.68031361 +1
O -5.93463581 +1 -4.24870747 +1 2.75769070 +1
O -0.12401022 +1 -6.44372692 +1 4.95853502 +1
O -3.34920624 +1 -8.57185432 +1 3.00951433 +1
O -3.30615540 +1 -1.67499394 +1 5.03117610 +1
O -4.46673724 +1 -10.04219109 +1 6.26349144 +1
O -4.28540485 +1 1.30715762 +1 2.99046343 +1
O -5.39548660 +1 -1.02496298 +1 3.51127486 +1
O -3.07501634 +1 -7.92387798 +1 5.57295680 +1
O -2.22087419 +1 0.66391090 +1 4.52285494 +1
O -4.77231763 +1 -10.68167175 +1 3.70973247 +1
O -4.69371243 +1 0.51280164 +1 5.50535330 +1
O -5.46991869 +1 -8.25309890 +1 4.54986185 +1
O -2.91281868 +1 -0.89488996 +1 2.51182929 +1
O -2.36128631 +1 -10.35435051 +1 4.72260389 +1
H -8.26778628 +1 -2.65320888 +1 3.92736549 +1
H -2.26087364 +1 -4.78323027 +1 6.39200918 +1
H -5.38882229 +1 -6.62710978 +1 4.77415602 +1
H 0.49894202 +1 -4.93104863 +1 2.24423651 +1
H 1.23434166 +1 -3.98741172 +1 5.37216614 +1
H -8.00886327 +1 -6.16794897 +1 2.74564536 +1
H -2.98901247 +1 -5.71455225 +1 3.24139088 +1
H -5.64435004 +1 -3.08536479 +1 5.95289001 +1
H 0.07969990 +1 -6.50705882 +1 5.94551925 +1
H -6.49220764 +1 -3.92450187 +1 1.98357679 +1
H -1.87298147 +1 -3.21684422 +1 2.69967328 +1
H -7.17871536 +1 -5.22573001 +1 6.79235300 +1
H -2.50009805 +1 -8.98778972 +1 2.61757272 +1
H -2.67041160 +1 -2.32470933 +1 4.56949728 +1
H -5.31176031 +1 -9.63336263 +1 6.66326600 +1
H -4.91760188 +1 1.95934578 +1 3.45472478 +1
H -5.07524645 +1 -11.47530280 +1 4.26873366 +1
H -1.97833542 +1 1.50379918 +1 4.01344109 +1
H -2.76067044 +1 -7.13666783 +1 5.01796456 +1
H -5.64475509 +1 -1.85682286 +1 4.03515069 +1
H -4.11167040 +1 0.74507451 +1 6.28667197 +1
H -6.08466248 +1 -8.44176122 +1 3.77651470 +1
H -3.49189344 +1 -1.11613221 +1 1.72216822 +1
H -1.77513289 +1 -10.23069035 +1 5.53008836 +1
Tv 6.06861549 +1 8.92295338 +1 -0.64314922 +1
Tv 6.56885416 +1 -4.74388639 +1 -3.84012957 +1
Tv -1.41842776 +1 -9.15947610 +1 8.94087049 +1