SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 05:43:37 2021
No. of days remaining = 364
Empirical Formula: O32 Ba32 = 64 atoms
GRADIENTS DENOUT GRADIENTS MERS=(2,2,2) RELSCF=10 CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Barium oxide (BaO)
h=-131 hr=crc05 Density: 5.72
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4044.88369 KCAL/MOL = -16923.79338 KJ/MOL
H.o.F. per unit cell = -126.40262 KCAL, for 32 unit cells, unit cell = O1 Ba1
TOTAL ENERGY = -10115.78052 EV
ELECTRONIC ENERGY = -15064265.15688 EV
CORE-CORE REPULSION = 15054149.37637 EV
VOLUME OF UNIT CELL = 173.107 CUBIC ANGSTROMS
DENSITY = 5.883 GRAMS/CC
A = 5.572 ANGSTROMS
B = 5.574 ANGSTROMS
C = 5.573 ANGSTROMS
ALPHA = 90.005 DEGREES
BETA = 90.002 DEGREES
GAMMA = 89.993 DEGREES
VOLUME OF CLUSTER = 1384.85657 ANGSTROMS**3 = 833.980 CM**3/MOLE
GRADIENT NORM = 3.59104 = 0.44888 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 5.421786 EV
HOMO LUMO ENERGIES (EV) = -5.422 -2.557
MOLECULAR WEIGHT = 4906.5408
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.03 GPa
Tv( 66) Pressure: -0.03 GPa
Tv( 67) Pressure: 0.08 GPa
SCF CALCULATIONS = 6
WALL-CLOCK TIME = 48.768 SECONDS
COMPUTATION TIME = 48.348 SECONDS
FINAL GEOMETRY OBTAINED
GRADIENTS DENOUT GRADIENTS MERS=(2,2,2) RELSCF=10 CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Barium oxide (BaO)
h=-131 hr=crc05 Density: 5.72
Ba -0.01452595 +1 -0.02467609 +1 -0.00393207 +1
O 2.77452557 +1 0.00769409 +1 -0.01033779 +1
Ba -0.02634751 +1 3.90423894 +1 -0.01886260 +1
O 2.77501840 +1 3.96350915 +1 -0.02051869 +1
Ba 2.76986894 +1 1.92765081 +1 -1.99241342 +1
O -0.00542873 +1 1.97155963 +1 -1.97672065 +1
Ba 2.77223579 +1 1.94232621 +1 1.97096707 +1
O -0.00462696 +1 1.98730400 +1 1.94459106 +1
Ba -5.58338785 +1 -0.02656088 +1 -0.00328474 +1
O -2.80092822 +1 0.00016258 +1 -0.01048802 +1
Ba -5.57105720 +1 3.89565772 +1 -0.01956603 +1
O -2.80934467 +1 3.95857543 +1 -0.01806086 +1
Ba -2.79619150 +1 1.93586068 +1 -1.98702865 +1
O -5.59577093 +1 1.97780951 +1 -1.97599305 +1
Ba -2.79837515 +1 1.94800726 +1 1.96256828 +1
O -5.59204452 +1 1.99038415 +1 1.94532215 +1
Ba -0.01572650 +1 -3.97808154 +1 -3.92101975 +1
O 2.77622091 +1 -3.95932316 +1 -3.96859529 +1
Ba -0.01667598 +1 -0.02415804 +1 -3.93314841 +1
O 2.78223087 +1 -0.03468789 +1 -3.97452443 +1
Ba 2.76624948 +1 -2.00616699 +1 -5.88068141 +1
O 0.00887954 +1 -2.00634333 +1 -5.94789916 +1
Ba 2.77176671 +1 -1.99689345 +1 -1.96166059 +1
O -0.01098684 +1 -1.99049182 +1 -1.98957760 +1
Ba -5.58357910 +1 -3.98318991 +1 -3.91929331 +1
O -2.80170124 +1 -3.95835335 +1 -3.96042482 +1
Ba -5.58152774 +1 -0.02037453 +1 -3.92949718 +1
O -2.80245173 +1 -0.03500295 +1 -3.97034397 +1
Ba -2.79507463 +1 -2.00653226 +1 -5.89652243 +1
O -5.59516867 +1 -2.00718692 +1 -5.94890319 +1
Ba -2.79822904 +1 -1.99677183 +1 -1.96430243 +1
O -5.58687826 +1 -1.98899503 +1 -1.99386705 +1
Ba -0.01567713 +1 -3.95028005 +1 3.93301370 +1
O 2.77727127 +1 -3.94261691 +1 3.97848982 +1
Ba -0.01558804 +1 0.00284254 +1 3.92162804 +1
O 2.77503466 +1 -0.01230872 +1 3.96082370 +1
Ba 2.77245010 +1 -1.97989658 +1 1.96007487 +1
O -0.00829432 +1 -1.98312442 +1 1.98865095 +1
Ba 2.76685425 +1 -1.96291194 +1 5.88272251 +1
O 0.00222810 +1 -1.97525925 +1 5.94216462 +1
Ba -5.58097337 +1 -3.95269883 +1 3.92654404 +1
O -2.80549511 +1 -3.94145548 +1 3.97365691 +1
Ba -5.58234217 +1 0.00475462 +1 3.91717148 +1
O -2.80214631 +1 -0.01369998 +1 3.95537911 +1
Ba -2.79754825 +1 -1.98031006 +1 1.96348069 +1
O -5.58712853 +1 -1.98463439 +1 1.98959382 +1
Ba -2.79204721 +1 -1.96427375 +1 5.89504846 +1
O -5.60190764 +1 -1.97651921 +1 5.94508359 +1
Ba -0.02548512 +1 -7.87873999 +1 0.01445062 +1
O 2.78049442 +1 -7.94269066 +1 0.02488618 +1
Ba -0.01480376 +1 -3.95132157 +1 0.00454615 +1
O 2.77422393 +1 -3.97962935 +1 0.00875231 +1
Ba 2.77059258 +1 -5.91598893 +1 -1.96960670 +1
O -0.00679170 +1 -5.95775631 +1 -1.95028469 +1
Ba 2.77157674 +1 -5.90633718 +1 1.98765768 +1
O -0.00487291 +1 -5.94759457 +1 1.97973187 +1
Ba -5.57223566 +1 -7.87085798 +1 0.01425448 +1
O -2.80597196 +1 -7.93521769 +1 0.02257411 +1
Ba -5.58366762 +1 -3.94999742 +1 0.00394043 +1
O -2.80146223 +1 -3.97394009 +1 0.00834773 +1
Ba -2.79778339 +1 -5.92458230 +1 -1.96443764 +1
O -5.59368103 +1 -5.96150538 +1 -1.95044457 +1
Ba -2.79626932 +1 -5.91251344 +1 1.98331424 +1
O -5.59433683 +1 -5.95473043 +1 1.97840328 +1
Tv -11.14414531 +1 -0.00022474 +1 -0.00005095 +1
Tv -0.00122016 +1 -7.90707297 +1 -7.85946520 +1
Tv 0.00060754 +1 -7.85719994 +1 7.90611708 +1