SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 11:04:46 2021
No. of days remaining = 363
Empirical Formula: Nb16 I48 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium(iii) triiodide (NbI3) (ICSD 109145)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -343.42359 KCAL/MOL = -1436.88430 KJ/MOL
H.o.F. per unit cell = -21.46397 KCAL, for 16 unit cells, unit cell = Nb1 I3
TOTAL ENERGY = -12941.66426 EV
ELECTRONIC ENERGY = -18701337.59685 EV
CORE-CORE REPULSION = 18688395.93259 EV
VOLUME OF UNIT CELL = 374.151 CUBIC ANGSTROMS
DENSITY = 4.204 GRAMS/CC
A = 6.934 ANGSTROMS
B = 7.990 ANGSTROMS
C = 7.932 ANGSTROMS
ALPHA = 119.688 DEGREES
BETA = 96.035 DEGREES
GAMMA = 78.510 DEGREES
VOLUME OF CLUSTER = 2993.20730 ANGSTROMS**3 = 1802.550 CM**3/MOLE
GRADIENT NORM = 7.17879 = 0.89735 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 6.768660 EV
HOMO LUMO ENERGIES (EV) = -6.769 -2.258
MOLECULAR WEIGHT = 7577.9184
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.04 GPa
Tv( 66) Pressure: -0.03 GPa
Tv( 67) Pressure: -0.09 GPa
SCF CALCULATIONS = 35
WALL-CLOCK TIME = 35 MINUTES AND 33.918 SECONDS
COMPUTATION TIME = 35 MINUTES AND 23.850 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium(iii) triiodide (NbI3) (ICSD 109145)
Nb 0.91288076 +1 -0.18654041 +1 -0.56481746 +1
Nb -1.94410342 +1 -0.25108238 +1 -0.33798562 +1
I 0.65330363 +1 2.47941907 +1 -0.80471870 +1
I -2.55802816 +1 0.88186812 +1 1.97846045 +1
I 0.78844494 +1 -1.57007807 +1 1.72887810 +1
I -2.57477477 +1 -2.81724829 +1 -0.19824283 +1
I 0.73465151 +1 -1.40197136 +1 -2.96690204 +1
I -2.80845862 +1 1.05367113 +1 -2.49236736 +1
Nb 7.05389202 +1 -0.27876255 +1 -0.38896682 +1
Nb 4.20299940 +1 -0.21832337 +1 -0.56381941 +1
I 7.62194147 +1 2.31334202 +1 -0.31320615 +1
I 4.35124749 +1 1.16976845 +1 1.71551583 +1
I 7.65640400 +1 -1.64396061 +1 1.85311532 +1
I 4.34049300 +1 -2.88914396 +1 -0.73472493 +1
I 7.58922999 +1 -1.50642848 +1 -2.66698244 +1
I 4.17888011 +1 1.16053793 +1 -2.89151233 +1
Nb 0.96763173 +1 -4.00374016 +1 6.13395551 +1
Nb -1.83136535 +1 -4.10702782 +1 6.42406727 +1
I 0.70125927 +1 -1.33267897 +1 5.93417708 +1
I -2.35029441 +1 -2.92981997 +1 8.75581045 +1
I 0.96494764 +1 -5.31986990 +1 8.46663104 +1
I -2.40873212 +1 -6.69652944 +1 6.63611748 +1
I 0.72363844 +1 -5.24306729 +1 3.74598333 +1
I -2.72045540 +1 -2.85498745 +1 4.24149331 +1
Nb 7.04767631 +1 -4.21881452 +1 6.46244400 +1
Nb 4.24650817 +1 -4.33838927 +1 6.71388387 +1
I 7.63252297 +1 -1.61965021 +1 6.33179846 +1
I 4.54842452 +1 -3.12209355 +1 9.09042237 +1
I 7.87916009 +1 -5.50725473 +1 8.64262313 +1
I 4.40833011 +1 -7.03867267 +1 6.80820790 +1
I 7.55227332 +1 -5.35868842 +1 4.11094705 +1
I 4.25641517 +1 -2.99346897 +1 4.40040983 +1
Nb 0.82412969 +1 7.64163986 +1 -0.37803688 +1
Nb -1.99378246 +1 7.62415983 +1 -0.25012788 +1
I 0.60065525 +1 10.30532576 +1 -0.62483869 +1
I -2.64643485 +1 8.80875919 +1 2.03524783 +1
I 0.67284807 +1 6.23328686 +1 1.89667943 +1
I -2.65545036 +1 5.06186512 +1 -0.09255361 +1
I 0.72517111 +1 6.39614407 +1 -2.77733003 +1
I -2.81654660 +1 8.94535066 +1 -2.41472470 +1
Nb 6.98768054 +1 7.64242599 +1 -0.35463634 +1
Nb 4.17827773 +1 7.66715464 +1 -0.47790602 +1
I 7.57132262 +1 10.23888249 +1 -0.27280681 +1
I 4.33959024 +1 9.05192860 +1 1.79799507 +1
I 7.59985986 +1 6.29328652 +1 1.89581942 +1
I 4.28006064 +1 4.98838518 +1 -0.61143415 +1
I 7.53986837 +1 6.39182842 +1 -2.61560010 +1
I 4.17070854 +1 8.95925373 +1 -2.85726524 +1
Nb 0.70815299 +1 3.75444869 +1 6.56682042 +1
Nb -2.09566690 +1 3.84561258 +1 6.56307089 +1
I 0.60993495 +1 6.40312225 +1 6.76399670 +1
I -2.54512206 +1 5.05994070 +1 8.89676603 +1
I 0.88941785 +1 2.19631835 +1 8.77503695 +1
I -2.55519805 +1 1.25062045 +1 6.41414258 +1
I 0.67484859 +1 2.48409927 +1 4.20231136 +1
I -2.72891749 +1 5.30829065 +1 4.38080448 +1
Nb 6.90144958 +1 3.76495689 +1 6.49902122 +1
Nb 4.03992086 +1 3.63522930 +1 6.61642399 +1
I 7.55338255 +1 6.33289471 +1 6.42604648 +1
I 4.37159376 +1 4.69563383 +1 9.06425770 +1
I 7.77601261 +1 2.45368328 +1 8.64538944 +1
I 4.28763283 +1 0.94120507 +1 6.66759930 +1
I 7.55081947 +1 2.63375069 +1 4.19781991 +1
I 4.23230938 +1 5.01278866 +1 4.32014890 +1
Tv 13.64941901 +1 -1.35701418 +1 2.04961599 +1
Tv 0.36240833 +1 -8.01718202 +1 13.81906941 +1
Tv -0.13562851 +1 15.86325857 +1 0.12063188 +1