SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 14:50:54 2021
No. of days remaining = 364
Empirical Formula: Cs27 I27 = 54 atoms
MERS=(3,3,3) SYMMETRY CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium iodide (CsI) Cesium chloride structure
H=-82.8 hr=crc05
HEAT OF FORMATION MINIMIZED IN ONE LINE SEARCH
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2234.11162 KCAL/MOL = -9347.52304 KJ/MOL
H.o.F. per unit cell = -82.74487 KCAL, for 27 unit cells, unit cell = Cs1 I1
TOTAL ENERGY = -6271.64734 EV
ELECTRONIC ENERGY = -5050084.86370 EV
CORE-CORE REPULSION = 5043813.21636 EV
VOLUME OF UNIT CELL = 105.586 CUBIC ANGSTROMS
DENSITY = 4.086 GRAMS/CC
A = 4.726 ANGSTROMS
B = 4.726 ANGSTROMS
C = 4.726 ANGSTROMS
ALPHA = 90.000 DEGREES
BETA = 90.000 DEGREES
GAMMA = 90.000 DEGREES
VOLUME OF CLUSTER = 2850.82128 ANGSTROMS**3 = 1716.804 CM**3/MOLE
GRADIENT NORM = 54.50343 = 7.41698 PER ATOM
NO. OF FILLED LEVELS = 108
IONIZATION POTENTIAL = 9.508676 EV
HOMO LUMO ENERGIES (EV) = -9.509 -2.284
MOLECULAR WEIGHT = 7014.8673
SCF CALCULATIONS = 6
WALL-CLOCK TIME = 37.848 SECONDS
COMPUTATION TIME = 37.536 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) SYMMETRY CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium iodide (CsI) Cesium chloride structure
H=-82.8 hr=crc05
Cs 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 4.09322899 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cs 4.72645371 +0 54.7356100 +0 0.0000000 +0 1 2 0
I 4.09322899 +0 125.2643900 +0 0.0000000 +0 3 1 2
Cs 4.72645371 +0 180.0000000 +0 0.0000000 +0 3 1 2
I 4.09322899 +0 125.2643900 +0 0.0000000 +0 5 3 4
Cs 4.72645371 +0 125.2643900 +0 60.0000000 +0 1 2 3
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 7 1 2
Cs 4.72645371 +0 90.0000000 +0 135.0000000 +0 3 1 2
I 4.09322899 +0 54.7356100 +0 -135.0000000 +0 9 3 1
Cs 4.72645371 +0 90.0000000 +0 135.0000000 +0 5 3 4
I 4.09322899 +0 54.7356100 +0 -135.0000000 +0 11 5 3
Cs 4.72645371 +0 180.0000000 +0 0.0000000 +0 7 1 2
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 13 7 8
Cs 4.72645371 +0 180.0000000 +0 0.0000000 +0 9 3 1
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 15 9 10
Cs 4.72645371 +0 180.0000000 +0 0.0000000 +0 11 5 3
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 17 11 12
Cs 4.72645371 +0 125.2643900 +0 -60.0000000 +0 1 2 3
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 19 1 2
Cs 4.72645371 +0 90.0000000 +0 -135.0000000 +0 3 1 2
I 4.09322899 +0 54.7356100 +0 135.0000000 +0 21 3 1
Cs 4.72645371 +0 90.0000000 +0 -135.0000000 +0 5 3 4
I 4.09322899 +0 54.7356100 +0 135.0000000 +0 23 5 3
Cs 4.72645371 +0 90.0000000 +0 -135.0000000 +0 7 1 2
I 4.09322899 +0 54.7356100 +0 45.0000000 +0 25 7 1
Cs 4.72645371 +0 90.0000000 +0 90.0000000 +0 9 3 1
I 4.09322899 +0 54.7356100 +0 45.0000000 +0 27 9 3
Cs 4.72645371 +0 90.0000000 +0 90.0000000 +0 11 5 3
I 4.09322899 +0 54.7356100 +0 45.0000000 +0 29 11 5
Cs 4.72645371 +0 90.0000000 +0 -135.0000000 +0 13 7 8
I 4.09322899 +0 54.7356100 +0 45.0000000 +0 31 13 7
Cs 4.72645371 +0 90.0000000 +0 -135.0000000 +0 15 9 10
I 4.09322899 +0 54.7356100 +0 45.0000000 +0 33 15 9
Cs 4.72645371 +0 90.0000000 +0 -135.0000000 +0 17 11 12
I 4.09322899 +0 54.7356100 +0 45.0000000 +0 35 17 11
Cs 4.72645371 +0 180.0000000 +0 0.0000000 +0 19 1 2
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 37 19 20
Cs 4.72645371 +0 180.0000000 +0 0.0000000 +0 21 3 1
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 39 21 22
Cs 4.72645371 +0 180.0000000 +0 0.0000000 +0 23 5 3
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 41 23 24
Cs 4.72645371 +0 180.0000000 +0 0.0000000 +0 25 7 1
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 43 25 26
Cs 4.72645371 +0 180.0000000 +0 0.0000000 +0 27 9 3
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 45 27 28
Cs 4.72645371 +0 180.0000000 +0 0.0000000 +0 29 11 5
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 47 29 30
Cs 4.72645371 +0 180.0000000 +0 0.0000000 +0 31 13 7
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 49 31 32
Cs 4.72645371 +0 180.0000000 +0 0.0000000 +0 33 15 9
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 51 33 34
Cs 4.72645371 +0 180.0000000 +0 0.0000000 +0 35 17 11
I 4.09322899 +0 54.7356100 +0 0.0000000 +0 53 35 36
XX 4.72645371 +0 180.0000000 +0 0.0000000 +0 5 3 4
XX 4.72645371 +0 180.0000000 +0 0.0000000 +0 13 7 8
XX 4.72645371 +0 180.0000000 +0 0.0000000 +0 37 19 20
Tv 14.17936114 +0 0.0000000 +0 0.0000000 +0 1 55 2
Tv 14.17936114 +0 0.0000000 +0 0.0000000 +0 1 56 2
Tv 14.17936114 +0 0.0000000 +0 0.0000000 +0 1 57 2
2 19 1.154700538 3
3 19 3.000000000 58
2 1 4 6 8 10 12 14 16 18 20 22
2 1 24 26 28 30 32 34 36 38 40 42
2 1 44 46 48 50 52 54
3 1 5 7 9 11 13 15 17 19 21 23
3 1 25 27 29 31 33 35 37 39 41 43
3 1 45 47 49 51 53 55 56 57
3 2 8 10 12 14 16 18 20 22 24 26
3 2 28 30 32 34 36 38 40 42 44 46
3 2 48 50 52 54
4 2 6 7 19
4 3 5 6 8 13 14 15 16 17 18 20
4 3 37 38 39 40 41 42 43 44 45 46
4 3 47 48 49 50 51 52 53 54 55 56
4 3 57
5 2 13 15 17 37 39 41 43 45 47 49
5 2 51 53 55 56 57
7 14 19
9 2 11 21 23 25 27 29 31 33 35
9 3 11 22 24
9 14 10 12 21 23 25 31 33 35
26 3 28 30 32 34 36
27 3 29
58 1 59 60