SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 05:49:13 2021
No. of days remaining = 364
Empirical Formula: H72 O40 Ba4 = 116 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium hydroxide octahydrate (BaO10H18)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3391.04925 KCAL/MOL = -14188.15005 KJ/MOL
H.o.F. per unit cell = -847.76231 KCAL, for 4 unit cells, unit cell = H18 O10 Ba1
TOTAL ENERGY = -12893.69291 EV
ELECTRONIC ENERGY = -35192108.15674 EV
CORE-CORE REPULSION = 35179214.46382 EV
VOLUME OF UNIT CELL = 898.520 CUBIC ANGSTROMS
DENSITY = 2.332 GRAMS/CC
A = 11.408 ANGSTROMS
B = 8.898 ANGSTROMS
C = 8.983 ANGSTROMS
ALPHA = 90.325 DEGREES
BETA = 80.230 DEGREES
GAMMA = 90.524 DEGREES
GRADIENT NORM = 7.53909 = 0.69999 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 11.028623 EV
HOMO LUMO ENERGIES (EV) = -11.029 -1.350
MOLECULAR WEIGHT = 1261.8648
Pressure required to constrain translation vectors
Tv( 117) Pressure: -0.05 GPa
Tv( 118) Pressure: -0.01 GPa
Tv( 119) Pressure: 0.02 GPa
SCF CALCULATIONS = 63
WALL-CLOCK TIME = 20 MINUTES AND 49.033 SECONDS
COMPUTATION TIME = 20 MINUTES AND 37.952 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium hydroxide octahydrate (BaO10H18)
Ba -0.12045235 +1 0.00533127 +1 -0.12793017 +1
H -4.57331593 +1 4.30565690 +1 -6.09326466 +1
H -6.02126591 +1 -3.82838407 +1 0.16133789 +1
H -6.38202047 +1 0.63484329 +1 6.17190429 +1
Ba -3.40041075 +1 4.63697103 +1 -3.00371024 +1
Ba -5.62963737 +1 -1.88081280 +1 -2.47985000 +1
Ba -7.55541630 +1 0.30070265 +1 3.08713896 +1
O -2.14879164 +1 0.23418112 +1 -4.38465356 +1
O -1.39572759 +1 4.37234288 +1 1.39869398 +1
O -3.60955106 +1 -2.12486705 +1 1.77024906 +1
O -9.58131724 +1 0.57308650 +1 -1.31013867 +1
O 0.30013818 +1 1.87376921 +1 -4.32852467 +1
O -3.82061873 +1 2.77900577 +1 1.20625196 +1
O -6.06240256 +1 -3.72784938 +1 1.70795183 +1
O -7.13050645 +1 2.15640227 +1 -1.10930633 +1
O -2.70620987 +1 0.94381734 +1 -0.34782829 +1
O -1.01382524 +1 4.17152916 +1 -4.31955930 +1
O -3.03299581 +1 -2.81900327 +1 -2.26812659 +1
O -9.93820572 +1 0.78197048 +1 4.42378939 +1
O -1.18212161 +1 -0.39344830 +1 2.29102500 +1
O -1.70696103 +1 3.83375411 +1 -1.10244602 +1
O -4.58697617 +1 -1.50092867 +1 -4.90649962 +1
O -9.26690248 +1 1.07956229 +1 1.19026299 +1
O -1.09885378 +1 -0.99010165 +1 -2.46680753 +1
O -2.97510211 +1 6.77315428 +1 -4.61506281 +1
O -4.63568811 +1 -0.88592445 +1 -0.14643318 +1
O -7.97071115 +1 -1.82839172 +1 4.71001306 +1
O -0.09685135 +1 -2.72296838 +1 0.11077557 +1
O -3.17703138 +1 6.82388658 +1 -1.36088007 +1
O -5.67697378 +1 0.83454916 +1 -2.72857624 +1
O -7.79082814 +1 -1.88170888 +1 1.45389416 +1
O -0.05132157 +1 2.17814965 +1 1.53582748 +1
O -3.23462060 +1 1.91968621 +1 -2.77316248 +1
O -5.74468388 +1 -4.05312437 +1 -4.14144814 +1
O -7.71413369 +1 3.01641728 +1 2.87327501 +1
O 0.24114448 +1 2.13104317 +1 -1.77121894 +1
O -4.30193043 +1 3.64922930 +1 -5.36749974 +1
O -5.98659183 +1 -3.98877546 +1 -0.83920061 +1
O -6.64751872 +1 1.28539634 +1 5.44632293 +1
O 2.01091546 +1 -0.22654688 +1 1.63915392 +1
O -5.00276763 +1 3.77165284 +1 -0.87535482 +1
O -7.76230400 +1 -1.64068162 +1 -4.25598961 +1
O -5.94423991 +1 1.15904135 +1 0.96677434 +1
O 2.16986663 +1 -0.46548355 +1 -1.46655941 +1
O -5.90931984 +1 5.59392650 +1 -3.24193490 +1
O -7.92544344 +1 -1.37867946 +1 -1.14698902 +1
O -5.03899420 +1 -0.66016018 +1 3.33355644 +1
H -2.94398507 +1 -0.25947945 +1 -4.48528789 +1
H -0.61094809 +1 4.89568781 +1 1.37978666 +1
H -2.81333716 +1 -1.63336130 +1 1.87799133 +1
H -10.36209403 +1 0.04438911 +1 -1.29960071 +1
H -0.45485201 +1 1.33605741 +1 -4.49789747 +1
H -3.09237727 +1 3.37915601 +1 1.17321065 +1
H -5.30783262 +1 -3.18996886 +1 1.87945655 +1
H -7.86419813 +1 1.56414075 +1 -1.07373219 +1
H -3.04652328 +1 1.63928745 +1 0.27527371 +1
H -0.57500152 +1 3.28066189 +1 -4.27902408 +1
H -2.69696167 +1 -3.51716054 +1 -2.89326457 +1
H -10.36931000 +1 1.67487486 +1 4.37725876 +1
H -3.36910336 +1 0.22423506 +1 -0.30796590 +1
H -0.30858044 +1 4.81579754 +1 -4.10950556 +1
H -2.36644954 +1 -2.10382142 +1 -2.30630299 +1
H -10.64523510 +1 0.14099422 +1 4.21110440 +1
H -1.83865868 +1 0.24216927 +1 2.60611549 +1
H -1.05115957 +1 3.16283728 +1 -1.33505234 +1
H -3.93046598 +1 -2.13476365 +1 -5.22527081 +1
H -9.89318691 +1 1.77822528 +1 1.42280442 +1
H -1.06048730 +1 -1.08654570 +1 2.99175435 +1
H -1.63084550 +1 4.03250416 +1 -0.13570516 +1
H -4.70662142 +1 -0.80603529 +1 -5.60370833 +1
H -9.34165381 +1 0.89668563 +1 0.21830339 +1
H -0.51448256 +1 -1.63252242 +1 -2.89453443 +1
H -3.59441593 +1 7.50274732 +1 -4.47675101 +1
H -5.22539079 +1 -0.24914867 +1 0.28206672 +1
H -7.34988661 +1 -2.55849607 +1 4.57782118 +1
H -1.48158615 +1 -0.40069467 +1 -3.21855949 +1
H -2.84448941 +1 6.68905388 +1 -5.63791627 +1
H -4.25679525 +1 -1.48522411 +1 0.60361652 +1
H -8.11111787 +1 -1.74174910 +1 5.73042194 +1
H 0.47515810 +1 -3.22928955 +1 -0.56558687 +1
H -3.86205816 +1 7.56909871 +1 -1.49672268 +1
H -6.25089238 +1 1.33877388 +1 -2.05251119 +1
H -7.09921123 +1 -2.62159339 +1 1.59131153 +1
H -0.98617287 +1 -3.11594714 +1 0.07235900 +1
H -2.30365925 +1 7.24698684 +1 -1.43255807 +1
H -4.78808574 +1 1.23123164 +1 -2.68696256 +1
H -8.66351011 +1 -2.30612920 +1 1.52785494 +1
H -0.09228957 +1 1.91122421 +1 2.47340444 +1
H -2.91822313 +1 1.66716185 +1 -1.88750663 +1
H -5.69867347 +1 -3.77770634 +1 -5.07631173 +1
H -8.02112473 +1 3.27738079 +1 1.98789533 +1
H -0.66381992 +1 2.96543250 +1 1.44515436 +1
H -2.73278092 +1 1.34129622 +1 -3.42401312 +1
H -5.13662665 +1 -4.84549647 +1 -4.05764967 +1
H -8.21553360 +1 3.59593559 +1 3.52703120 +1
H 1.02265062 +1 2.67115611 +1 -1.55957783 +1
H -5.04024086 +1 3.02754516 +1 -5.26385114 +1
H -6.77161399 +1 -4.52286513 +1 -1.05296604 +1
H -5.91024946 +1 1.91090896 +1 5.34674092 +1
H 1.73274001 +1 -0.30678679 +1 2.60367396 +1
H -4.48871536 +1 3.36003147 +1 -0.11295865 +1
H -7.48633035 +1 -1.55255079 +1 -5.21903608 +1
H -6.45734434 +1 1.56488672 +1 0.19906264 +1
H 2.73848446 +1 0.40129953 +1 1.61813764 +1
H -5.75493873 +1 3.19347963 +1 -1.02722966 +1
H -8.48740864 +1 -2.27095179 +1 -4.23793569 +1
H -5.19662494 +1 1.74176353 +1 1.12103122 +1
H 2.73588568 +1 -1.30040716 +1 -1.37375624 +1
H -6.38110904 +1 6.21118524 +1 -2.59821966 +1
H -8.50452629 +1 -0.55563982 +1 -1.24147327 +1
H -4.56439888 +1 -1.27467222 +1 2.69319861 +1
H 2.03484792 +1 -0.33844547 +1 -2.42736899 +1
H -6.02641695 +1 5.98336184 +1 -4.13142939 +1
H -7.80292899 +1 -1.51661080 +1 -0.18642470 +1
H -4.92453575 +1 -1.05117488 +1 4.22347424 +1
H 0.27222616 +1 1.97319266 +1 -2.76981492 +1
Tv 10.16975864 +1 5.16794582 +1 -0.01167153 +1
Tv 1.15359747 +1 -2.43058618 +1 8.48131403 +1
Tv 5.17422962 +1 -6.82359441 +1 -2.71278915 +1