SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:47:00 2021
No. of days remaining = 364
Empirical Formula: O24 Tl48 = 72 atoms
MERS=(1,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) oxide(Tl2O) (ICSD 77699)
h=-42.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -757.33780 KCAL/MOL = -3168.70135 KJ/MOL
H.o.F. per unit cell = -31.55574 KCAL, for 24 unit cells, unit cell = O1 Tl2
TOTAL ENERGY = -9905.12358 EV
ELECTRONIC ENERGY = -18077481.12948 EV
CORE-CORE REPULSION = 18067576.00590 EV
VOLUME OF UNIT CELL = 268.211 CUBIC ANGSTROMS
DENSITY = 10.519 GRAMS/CC
A = 14.756 ANGSTROMS
B = 3.335 ANGSTROMS
C = 5.844 ANGSTROMS
ALPHA = 89.939 DEGREES
BETA = 110.899 DEGREES
GAMMA = 93.287 DEGREES
VOLUME OF CLUSTER = 1609.26756 ANGSTROMS**3 = 969.123 CM**3/MOLE
GRADIENT NORM = 4.44856 = 0.52427 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 8.589397 EV
HOMO LUMO ENERGIES (EV) = -8.589 -0.694
MOLECULAR WEIGHT = 10193.7456
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.01 GPa
Tv( 74) Pressure: 0.01 GPa
Tv( 75) Pressure: 0.16 GPa
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 7 MINUTES AND 43.479 SECONDS
COMPUTATION TIME = 7 MINUTES AND 35.586 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) oxide(Tl2O) (ICSD 77699)
h=-42.7 hr=crc
Tl 0.11027488 +1 0.34278953 +1 -0.00364990 +1
Tl -5.35223184 +1 6.24243273 +1 -3.45934133 +1
Tl -0.42901646 +1 1.96880995 +1 -2.89886593 +1
Tl -4.81505160 +1 4.61021910 +1 -0.56744418 +1
Tl 2.14909681 +1 4.12057778 +1 -2.21947897 +1
Tl -7.39736657 +1 2.45911828 +1 -1.24273323 +1
Tl 2.69014088 +1 2.49197932 +1 0.67260286 +1
Tl -7.93323924 +1 5.78102834 +1 -1.26253188 +1
O 1.14845750 +1 2.14143539 +1 -1.03192413 +1
O -6.39260228 +1 4.45073837 +1 -2.43133167 +1
O 1.68350959 +1 0.50690401 +1 1.85638325 +1
O -6.93069946 +1 6.07586616 +1 -5.32853204 +1
Tl 0.10932162 +1 2.03715453 +1 2.86879770 +1
Tl -5.35275612 +1 7.93544237 +1 -0.58566796 +1
Tl -0.43112938 +1 3.66317709 +1 -0.02607757 +1
Tl -4.81461836 +1 6.30390605 +1 2.30573675 +1
Tl 2.14974054 +1 5.81547650 +1 0.65287054 +1
Tl -7.39718186 +1 4.15348006 +1 1.63051438 +1
Tl 2.69111023 +1 4.18609965 +1 3.54481396 +1
Tl -7.93362874 +1 7.47562983 +1 1.61008708 +1
O 1.14803856 +1 3.83431487 +1 1.84295906 +1
O -6.39235455 +1 6.14402226 +1 0.44402216 +1
O 1.68595302 +1 2.19916553 +1 4.73006207 +1
O -6.93322305 +1 7.76873626 +1 -2.45456851 +1
Tl 0.11035483 +1 3.73008195 +1 5.74176677 +1
Tl -5.35272301 +1 9.62991912 +1 2.28657009 +1
Tl -0.43021206 +1 5.35707249 +1 2.84613767 +1
Tl -4.81517767 +1 7.99887366 +1 5.17743516 +1
Tl 2.15006545 +1 7.50910180 +1 3.52459991 +1
Tl -7.39779135 +1 5.84659273 +1 4.50139304 +1
Tl 2.69213067 +1 5.88064517 +1 6.41763551 +1
Tl -7.93271640 +1 9.16914195 +1 4.48204846 +1
O 1.15011408 +1 5.52677349 +1 4.71681751 +1
O -6.39071491 +1 7.83778144 +1 3.31567897 +1
O 1.68395718 +1 3.89113853 +1 7.60546358 +1
O -6.93064704 +1 9.46130599 +1 0.41658068 +1
Tl -0.97048933 +1 5.28998895 +1 -2.91902689 +1
Tl -6.43141594 +1 11.18973749 +1 -6.37551475 +1
Tl -1.50795948 +1 6.92062460 +1 -5.81118472 +1
Tl -5.89315891 +1 9.56256217 +1 -3.47920423 +1
Tl 1.07454928 +1 9.07070371 +1 -5.13200311 +1
Tl -8.47354804 +1 7.40775454 +1 -4.15571801 +1
Tl 1.60989094 +1 7.44175673 +1 -2.24012253 +1
Tl -9.01412691 +1 10.73063331 +1 -4.17639531 +1
O 0.06764179 +1 7.08625350 +1 -3.94545324 +1
O -7.47182294 +1 9.39685185 +1 -5.35141819 +1
O 0.60671956 +1 5.46242575 +1 -1.04816133 +1
O -8.00763006 +1 11.03014665 +1 -8.23586419 +1
Tl -0.97039819 +1 6.98475668 +1 -0.04697757 +1
Tl -6.43148547 +1 12.88270163 +1 -3.50255162 +1
Tl -1.50790903 +1 8.61493476 +1 -2.93844240 +1
Tl -5.89181971 +1 11.25702873 +1 -0.60680674 +1
Tl 1.07479390 +1 10.76551917 +1 -2.26056380 +1
Tl -8.47364244 +1 9.10119176 +1 -1.28247954 +1
Tl 1.61071098 +1 9.13628930 +1 0.63275013 +1
Tl -9.01313837 +1 12.42397366 +1 -1.30430642 +1
O 0.06749996 +1 8.78113205 +1 -1.07415615 +1
O -7.47166168 +1 11.08968624 +1 -2.47802544 +1
O 0.60873408 +1 7.15471844 +1 1.82347863 +1
O -8.00889285 +1 12.72713363 +1 -5.36265456 +1
Tl -0.97056724 +1 8.67778366 +1 2.82587571 +1
Tl -6.43259927 +1 14.57627927 +1 -0.63086497 +1
Tl -1.50715766 +1 10.30901980 +1 -0.06612484 +1
Tl -5.89285360 +1 12.95103483 +1 2.26508082 +1
Tl 1.07481584 +1 12.45824836 +1 0.61278478 +1
Tl -8.47205800 +1 10.79784695 +1 1.58861971 +1
Tl 1.61013356 +1 10.82915770 +1 3.50545044 +1
Tl -9.01412553 +1 14.11927115 +1 1.56860265 +1
O 0.06885739 +1 10.47286982 +1 1.79923498 +1
O -7.47038713 +1 12.78006215 +1 0.39782451 +1
O 0.60846978 +1 8.84894382 +1 4.69627872 +1
O -8.00706689 +1 14.41835030 +1 -2.48774222 +1
Tv 14.49281507 +1 -2.70420456 +1 0.61242152 +1
Tv 0.00005127 +1 5.08255033 +1 8.61922683 +1
Tv -2.15128612 +1 9.90280499 +1 -5.82508547 +1