SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:04:10 2021
No. of days remaining = 364
Empirical Formula: C24 N24 Cs8 K4 Fe4 = 64 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dicesium potassium hexacyano-iron(iii) (JIHPAR)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -726.09045 KCAL/MOL = -3037.96243 KJ/MOL
H.o.F. per unit cell = -181.52261 KCAL, for 4 unit cells, unit cell = C6 N6 Cs2 K1 Fe1
TOTAL ENERGY = -9120.06307 EV
ELECTRONIC ENERGY = -18938178.93840 EV
CORE-CORE REPULSION = 18929058.87533 EV
VOLUME OF UNIT CELL = 631.715 CUBIC ANGSTROMS
DENSITY = 2.717 GRAMS/CC
A = 8.503 ANGSTROMS
B = 11.154 ANGSTROMS
C = 6.713 ANGSTROMS
ALPHA = 96.761 DEGREES
BETA = 88.172 DEGREES
GAMMA = 88.925 DEGREES
VOLUME OF CLUSTER = 1263.43028 ANGSTROMS**3 = 760.855 CM**3/MOLE
GRADIENT NORM = 4.97171 = 0.62146 PER ATOM
NO. OF FILLED LEVELS = 130
IONIZATION POTENTIAL = 8.343541 EV
HOMO LUMO ENERGIES (EV) = -8.344 -2.871
MOLECULAR WEIGHT = 2067.4492
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.01 GPa
Tv( 66) Pressure: 0.06 GPa
Tv( 67) Pressure: 0.18 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 2 MINUTES AND 2.875 SECONDS
COMPUTATION TIME = 2 MINUTES AND 1.943 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dicesium potassium hexacyano-iron(iii) (JIHPAR)
Cs -0.08417643 +1 -0.45531960 +1 -0.68587366 +1
Cs -6.00829013 +1 0.20602703 +1 0.01769194 +1
Cs 0.88282289 +1 1.55928336 +1 -5.15576522 +1
Cs -4.17214761 +1 0.57828476 +1 -5.43561644 +1
K -1.76229787 +1 2.98494736 +1 -2.62310398 +1
K -7.64752029 +1 3.51953828 +1 2.93868911 +1
Fe -7.27756012 +1 2.86431095 +1 -2.67342795 +1
C -5.51616791 +1 2.19988197 +1 -2.51368899 +1
C -1.50590286 +1 6.60526905 +1 -2.28875322 +1
C -7.47596756 +1 3.29306416 +1 -0.85675320 +1
N -4.39524456 +1 1.86727750 +1 -2.37220499 +1
N -2.05801318 +1 5.61831283 +1 -1.96237983 +1
N -7.62172411 +1 3.51714262 +1 0.28901005 +1
C 1.94917215 +1 3.82814210 +1 -2.98901631 +1
C -2.04886127 +1 -0.56750725 +1 -3.27662817 +1
C -7.10243011 +1 2.39622402 +1 -4.47900139 +1
N 0.82034044 +1 4.15284591 +1 -3.02695756 +1
N -1.46646127 +1 0.41873051 +1 -3.55002329 +1
N -7.01134589 +1 2.05963622 +1 -5.60236396 +1
Fe -2.17187886 +1 3.87175980 +1 2.70092417 +1
C -3.12305932 +1 5.50858626 +1 2.88612108 +1
C -3.88607845 +1 3.06766427 +1 2.32949258 +1
C -1.34720067 +1 2.94539122 +1 1.26560438 +1
N -3.58610467 +1 6.57131323 +1 2.91157833 +1
N -4.87373225 +1 2.48871994 +1 2.12271315 +1
N -0.90385107 +1 2.45482131 +1 0.31326358 +1
C -1.96844042 +1 2.10324116 +1 3.45810595 +1
C -0.43066893 +1 4.57957781 +1 3.09551619 +1
C -1.95773089 +1 3.23521083 +1 -6.50382005 +1
N -1.83683906 +1 1.02335343 +1 3.86215117 +1
N 0.62628139 +1 4.95585305 +1 3.40056155 +1
N -2.14224709 +1 3.43805065 +1 -5.37847666 +1
Cs 4.33792117 +1 -5.56796313 +1 -0.87444292 +1
Cs -1.55772490 +1 -4.87283694 +1 -0.19283927 +1
Cs 5.26719464 +1 -3.49075675 +1 -5.37345085 +1
Cs 0.23867665 +1 -4.47029650 +1 -5.63603288 +1
K 2.65196873 +1 -2.07115011 +1 -2.83818540 +1
K -3.22818690 +1 -1.52318742 +1 2.75103711 +1
Fe -2.86925787 +1 -2.19469956 +1 -2.85302199 +1
C -1.10230812 +1 -2.84510665 +1 -2.69764962 +1
C 2.91469254 +1 1.54672429 +1 -2.44959493 +1
C -3.07604343 +1 -1.73397202 +1 -1.03980139 +1
N 0.02184393 +1 -3.17006619 +1 -2.56316274 +1
N 2.37219106 +1 0.55665107 +1 -2.11473549 +1
N -3.23522454 +1 -1.46680238 +1 0.09454712 +1
C 6.35031070 +1 -1.22392983 +1 -3.21021332 +1
C 2.35849743 +1 -5.63359902 +1 -3.47346381 +1
C -2.69333684 +1 -2.66844540 +1 -4.65817615 +1
N 5.22502212 +1 -0.88685047 +1 -3.25737969 +1
N 2.94613676 +1 -4.64758068 +1 -3.73558499 +1
N -2.60339539 +1 -2.99174821 +1 -5.78564728 +1
Fe 2.24753890 +1 -1.19512023 +1 2.46794642 +1
C 1.30498825 +1 0.44939761 +1 2.64236202 +1
C 0.53322826 +1 -1.99107483 +1 2.08454685 +1
C 3.10291837 +1 -2.13545197 +1 1.05709011 +1
N 0.84090072 +1 1.51168869 +1 2.66816953 +1
N -0.45848884 +1 -2.56145991 +1 1.87315619 +1
N 3.56953593 +1 -2.63989851 +1 0.12309754 +1
C 2.43005747 +1 -2.96674358 +1 3.22730507 +1
C 3.97927905 +1 -0.47206995 +1 2.87837753 +1
C 2.44140369 +1 -1.83468076 +1 -6.73842555 +1
N 2.54607217 +1 -4.04737792 +1 3.63430363 +1
N 5.02864708 +1 -0.08102927 +1 3.19141727 +1
N 2.24903649 +1 -1.63335598 +1 -5.61369632 +1
Tv 6.59152979 +1 5.37123767 +1 -0.01999589 +1
Tv -0.44485045 +1 0.91848586 +1 11.10724151 +1
Tv 8.80392020 +1 -10.12751925 +1 -0.39713719 +1