SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:08:18 2021
No. of days remaining = 365
Empirical Formula: C16 O48 Ba8 Ca16 F16 = 104 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Podlesnoite (BaCa2(CO3)2F2)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -7239.16753 KCAL/MOL = -30288.67694 KJ/MOL
H.o.F. per unit cell = -904.89594 KCAL, for 8 unit cells, unit cell = C2 O6 Ba1 Ca2 F2
TOTAL ENERGY = -24257.73446 EV
ELECTRONIC ENERGY = -86593417.55816 EV
CORE-CORE REPULSION = 86569159.82370 EV
VOLUME OF UNIT CELL = 583.343 CUBIC ANGSTROMS
DENSITY = 4.276 GRAMS/CC
A = 7.862 ANGSTROMS
B = 5.676 ANGSTROMS
C = 13.082 ANGSTROMS
ALPHA = 89.476 DEGREES
BETA = 92.151 DEGREES
GAMMA = 89.551 DEGREES
VOLUME OF CLUSTER = 1166.68688 ANGSTROMS**3 = 702.595 CM**3/MOLE
GRADIENT NORM = 4.45411 = 0.43676 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 7.892572 EV
HOMO LUMO ENERGIES (EV) = -7.893 -1.369
MOLECULAR WEIGHT = 3004.0416
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.06 GPa
Tv( 106) Pressure: 0.05 GPa
Tv( 107) Pressure: -0.02 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 4 MINUTES AND 30.855 SECONDS
COMPUTATION TIME = 4 MINUTES AND 27.119 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Podlesnoite (BaCa2(CO3)2F2)
Ba -0.24097745 +1 -0.20556707 +1 -0.21621314 +1
Ca -2.52187587 +1 3.15199908 +1 -0.19912798 +1
C -0.59667882 +1 5.04285509 +1 -0.52795262 +1
O -1.64837055 +1 5.35450382 +1 -1.16309724 +1
O -0.67159491 +1 4.06819641 +1 0.33828341 +1
F -1.97306030 +1 -1.55419441 +1 -1.52631577 +1
O 0.55487270 +1 5.48773107 +1 -0.84369257 +1
F 1.98467203 +1 -1.34742178 +1 -0.74712862 +1
Ca -2.78975444 +1 0.89537334 +1 2.55097723 +1
C -1.06622588 +1 1.01699899 +1 4.84506553 +1
O -2.08079026 +1 0.55848310 +1 5.36775717 +1
O -0.93465677 +1 1.41064962 +1 3.66133383 +1
O 0.11568297 +1 0.88391379 +1 5.63356468 +1
Ba -1.38648714 +1 -1.96752076 +1 6.71994590 +1
Ca -2.67908322 +1 -3.05174160 +1 3.26561447 +1
Ca 1.33389923 +1 3.36297521 +1 0.37722780 +1
Ca 1.18989277 +1 -2.83823670 +1 3.99227945 +1
Ca 1.14842300 +1 1.04247914 +1 3.10751671 +1
Ca 0.94431496 +1 -5.02936581 +1 6.87800004 +1
Ca -2.88924628 +1 -5.30296513 +1 6.10737568 +1
C -4.08115874 +1 3.22541894 +1 -2.44308415 +1
C -4.75886707 +1 -0.92887168 +1 2.97524610 +1
O -1.75106518 +1 -0.88980539 +1 2.27360223 +1
O -5.27494437 +1 -2.68807035 +1 0.28606432 +1
O -1.41988677 +1 2.10714289 +1 -1.68065236 +1
O -2.95117101 +1 3.70937615 +1 -2.74240455 +1
O -3.08441408 +1 -2.55170506 +1 0.66657788 +1
O -4.93641525 +1 0.35604594 +1 -3.60736061 +1
O -3.75066471 +1 -1.16917151 +1 3.70639296 +1
O -2.73525772 +1 0.50216069 +1 -3.29749696 +1
O -4.25783177 +1 2.64528483 +1 -1.28582124 +1
O -4.62189165 +1 -0.03543072 +1 2.02698916 +1
F 1.34496959 +1 1.38893269 +1 1.11622109 +1
F -2.38728627 +1 1.13699325 +1 0.53253072 +1
Ba -4.09517911 +1 -0.27070001 +1 -0.89480386 +1
Ba -5.26442438 +1 -2.07573174 +1 6.07828681 +1
C -0.72552014 +1 -1.21450033 +1 2.94457842 +1
O -0.84096372 +1 -2.10167578 +1 3.88076237 +1
F -3.09077286 +1 -3.23933573 +1 5.32982034 +1
O 0.44326943 +1 -0.82893593 +1 2.62131125 +1
F 0.86219066 +1 -3.00168117 +1 6.10808964 +1
C -0.27476920 +1 2.55364365 +1 -1.98741798 +1
O -0.10373888 +1 3.17567531 +1 -3.12134707 +1
O 0.77164445 +1 2.25901884 +1 -1.32702431 +1
C -4.24778663 +1 -2.93782861 +1 0.98725101 +1
C -3.79845439 +1 0.81823218 +1 -3.92000573 +1
O -5.14281315 +1 3.47190760 +1 -3.10956788 +1
O -5.94785098 +1 -1.28072129 +1 3.26160206 +1
O -4.43411271 +1 -3.44179677 +1 2.17859989 +1
O -3.71848193 +1 1.81435356 +1 -4.76038559 +1
F 1.20569546 +1 -4.81555663 +1 4.74246086 +1
F -2.54388903 +1 -5.04188557 +1 4.02793857 +1
Ba 0.75175939 +1 -4.51746015 +1 -3.57437248 +1
Ca -1.58035012 +1 -1.27615151 +1 -3.59337466 +1
C 0.38938818 +1 0.55380550 +1 -3.89932795 +1
O -0.67437821 +1 0.88532338 +1 -4.51202099 +1
O 0.30250180 +1 -0.44415887 +1 -3.06226230 +1
F -0.98683564 +1 -6.00409806 +1 -4.78203654 +1
O 1.53097968 +1 1.00254723 +1 -4.21878815 +1
F 2.96404339 +1 -5.84296253 +1 -3.83347135 +1
Ca -1.88416166 +1 -3.55499864 +1 -0.77705083 +1
C -0.34158186 +1 -3.66832378 +1 1.50145145 +1
O -1.51342987 +1 -4.05945552 +1 1.78841811 +1
O -0.13056829 +1 -3.16261222 +1 0.31516786 +1
O 0.66437889 +1 -3.91519219 +1 2.23187253 +1
Ba -0.42420886 +1 -6.32601324 +1 3.39702966 +1
Ca -1.77206048 +1 -7.51114286 +1 -0.06496119 +1
Ca 2.29572832 +1 -1.13125618 +1 -2.87772281 +1
Ca 1.99978521 +1 -7.21092449 +1 0.88867818 +1
Ca 1.95194182 +1 -3.32610265 +1 -0.00310016 +1
Ca 1.91232591 +1 -9.52476442 +1 3.61242709 +1
Ca -1.94326793 +1 -9.73467854 +1 2.72009873 +1
C -3.13406045 +1 -1.17938842 +1 -5.83323777 +1
C -3.85947309 +1 -5.39365035 +1 -0.45953078 +1
O -0.84081169 +1 -5.45630489 +1 -1.20851829 +1
O -4.71928979 +1 -7.48246999 +1 -3.12994802 +1
O -0.45276366 +1 -2.32608195 +1 -5.06384817 +1
O -1.98650883 +1 -0.72575258 +1 -6.12328206 +1
O -2.51666384 +1 -7.18536807 +1 -2.91417512 +1
O -3.95878530 +1 -4.13205061 +1 -6.98773733 +1
O -2.85344762 +1 -5.75889966 +1 0.21521124 +1
O -1.76031550 +1 -3.97243376 +1 -6.64800959 +1
O -3.31541403 +1 -1.79767823 +1 -4.69817234 +1
O -3.71766725 +1 -4.50288715 +1 -1.38870333 +1
F 2.33479749 +1 -3.16035384 +1 -2.11007715 +1
F -1.42047427 +1 -3.35447136 +1 -2.82842939 +1
Ba -3.12477619 +1 -4.62395668 +1 -4.21778368 +1
Ba -4.27647718 +1 -6.38872193 +1 2.71630442 +1
C 0.18231165 +1 -5.68127332 +1 -0.49073821 +1
O 0.06877443 +1 -6.59044835 +1 0.44616429 +1
F -2.12355739 +1 -7.73277328 +1 1.96791698 +1
O 1.35732964 +1 -5.29696820 +1 -0.78268454 +1
F 1.84745372 +1 -7.54571495 +1 2.88357309 +1
C 0.67818055 +1 -1.85076707 +1 -5.37204830 +1
O 0.84697972 +1 -1.26988096 +1 -6.53031683 +1
O 1.74301334 +1 -2.11101517 +1 -4.71597808 +1
C -3.52212118 +1 -7.62986804 +1 -2.36491688 +1
C -2.81012671 +1 -3.67400633 +1 -7.29475479 +1
O -4.17124661 +1 -0.89876952 +1 -6.51146379 +1
O -5.04494574 +1 -5.74488282 +1 -0.14896073 +1
O -3.63534866 +1 -8.01889943 +1 -1.17795306 +1
O -2.73842006 +1 -2.70040608 +1 -8.16189109 +1
F 2.12351084 +1 -9.22057495 +1 1.08040703 +1
F -1.62260016 +1 -9.49613546 +1 0.50907305 +1
Tv 7.70781774 +1 0.43390357 +1 1.48964213 +1
Tv 1.90346513 +1 -8.89693282 +1 -6.78834876 +1
Tv 1.04809877 +1 7.95525417 +1 -10.33229944 +1