SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:16:04 2021
No. of days remaining = 364
Empirical Formula: H16 O16 Cs16 = 48 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium deuteroxide (CsOD) (ICSD 60971)
h=-99.7 hr=jannaf
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1759.87894 KCAL/MOL = -7363.33350 KJ/MOL
H.o.F. per unit cell = -109.99243 KCAL, for 16 unit cells, unit cell = H1 O1 Cs1
TOTAL ENERGY = -5061.41949 EV
ELECTRONIC ENERGY = -5623056.37864 EV
CORE-CORE REPULSION = 5617994.95914 EV
VOLUME OF UNIT CELL = 238.824 CUBIC ANGSTROMS
DENSITY = 4.169 GRAMS/CC
A = 4.206 ANGSTROMS
B = 13.088 ANGSTROMS
C = 4.397 ANGSTROMS
ALPHA = 80.655 DEGREES
BETA = 89.794 DEGREES
GAMMA = 90.074 DEGREES
VOLUME OF CLUSTER = 955.29556 ANGSTROMS**3 = 575.292 CM**3/MOLE
GRADIENT NORM = 10.46825 = 1.51096 PER ATOM
NO. OF FILLED LEVELS = 64
IONIZATION POTENTIAL = 8.657649 EV
HOMO LUMO ENERGIES (EV) = -8.658 -2.603
MOLECULAR WEIGHT = 2398.6032
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.21 GPa
Tv( 50) Pressure: 0.01 GPa
Tv( 51) Pressure: 0.09 GPa
SCF CALCULATIONS = 46
WALL-CLOCK TIME = 2 MINUTES AND 50.770 SECONDS
COMPUTATION TIME = 2 MINUTES AND 49.031 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium deuteroxide (CsOD) (ICSD 60971)
h=-99.7 hr=jannaf
Cs 0.63591984 +1 0.38608916 +1 -0.53731461 +1
Cs -0.41710901 +1 2.73373246 +1 2.93914647 +1
Cs -4.47226606 +1 -3.46722380 +1 -3.84787637 +1
Cs -5.49728886 +1 -1.08068282 +1 -0.35788619 +1
O 2.13308417 +1 1.29872402 +1 1.66504114 +1
O -2.53360871 +1 0.91870204 +1 0.17363658 +1
O -1.59053467 +1 -2.02316963 +1 -0.42933940 +1
O -6.75565510 +1 -2.58483070 +1 -2.51501147 +1
H 1.99847592 +1 2.18859980 +1 1.81195925 +1
H -2.35474366 +1 0.03586604 +1 -0.14547818 +1
H -0.32748397 +1 -1.92867798 +1 0.91338969 +1
H -7.45524918 +1 -2.10783222 +1 -2.85294643 +1
Cs 2.91681386 +1 -3.15308992 +1 -0.00275992 +1
Cs 1.88082572 +1 -0.76416580 +1 3.49180900 +1
Cs -2.17406031 +1 -6.94596874 +1 -3.27119978 +1
Cs -3.23159726 +1 -4.57676589 +1 0.15567700 +1
O 4.45105516 +1 -2.16882685 +1 2.21145622 +1
O -0.55786406 +1 -2.65708821 +1 0.29220636 +1
O 0.22808126 +1 -5.56620213 +1 -0.39876566 +1
O -4.47724104 +1 -6.08165608 +1 -1.99474619 +1
H 4.35518424 +1 -1.27778670 +1 2.37927728 +1
H -0.11621588 +1 -4.72588498 +1 -0.21572473 +1
H 1.15092397 +1 -5.79892661 +1 0.46400859 +1
H -5.18466467 +1 -5.60536906 +1 -2.31804993 +1
Cs 3.33509702 +1 1.68563847 +1 -3.35561205 +1
Cs 2.45743938 +1 4.18624884 +1 -0.02304737 +1
Cs -1.62079552 +1 -2.04756543 +1 -6.89582609 +1
Cs -2.48227130 +1 0.34337912 +1 -3.51902845 +1
O 5.17501692 +1 2.75280033 +1 -1.47993863 +1
O 0.59730929 +1 2.49765107 +1 -2.58505543 +1
O 0.19924797 +1 -0.65717096 +1 -4.34353640 +1
O -3.98383336 +1 -1.24763005 +1 -5.45312249 +1
H 4.85088214 +1 3.57073416 +1 -1.24377350 +1
H 0.04691102 +1 2.17472891 +1 -3.23748920 +1
H 0.68259147 +1 -0.17723406 +1 -3.73530417 +1
H -4.55361972 +1 -0.62528282 +1 -5.79963311 +1
Cs 5.62856484 +1 -1.84203560 +1 -2.84709232 +1
Cs 4.72897367 +1 0.67970994 +1 0.50504596 +1
Cs 0.66419147 +1 -5.54417780 +1 -6.34625877 +1
Cs -0.19929016 +1 -3.14456668 +1 -2.96678155 +1
O 7.45585881 +1 -0.72966496 +1 -0.87280144 +1
O 2.95918855 +1 -1.03308339 +1 -2.10203416 +1
O 2.53463877 +1 -4.07208046 +1 -3.85078578 +1
O -1.82258932 +1 -4.84469994 +1 -5.09745595 +1
H 7.12148692 +1 0.08465618 +1 -0.63801217 +1
H 2.40960214 +1 -1.38661126 +1 -2.73939956 +1
H 3.00283602 +1 -3.61549647 +1 -3.21275154 +1
H -1.96707056 +1 -3.94373361 +1 -5.01479380 +1
Tv 4.52861209 +1 -7.01139804 +1 1.04426999 +1
Tv 8.27660938 +1 6.52207256 +1 7.76236407 +1
Tv 5.74741046 +1 2.77312070 +1 -6.05063837 +1