SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 16:33:40 2021
No. of days remaining = 363
Empirical Formula: Nb27 F81 = 108 atoms
MERS=(3,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium(iii) trifluoride (NbF3) (ICSD 60246)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6614.08533 KCAL/MOL = -27673.33301 KJ/MOL
H.o.F. per unit cell = -244.96612 KCAL, for 27 unit cells, unit cell = Nb1 F3
TOTAL ENERGY = -41510.88782 EV
ELECTRONIC ENERGY = -113877221.80902 EV
CORE-CORE REPULSION = 113835710.92120 EV
VOLUME OF UNIT CELL = 42.950 CUBIC ANGSTROMS
DENSITY = 5.795 GRAMS/CC
A = 3.602 ANGSTROMS
B = 3.473 ANGSTROMS
C = 3.457 ANGSTROMS
ALPHA = 95.678 DEGREES
BETA = 88.370 DEGREES
GAMMA = 93.264 DEGREES
VOLUME OF CLUSTER = 1159.65864 ANGSTROMS**3 = 698.362 CM**3/MOLE
GRADIENT NORM = 4.69049 = 0.45134 PER ATOM
(SZ) = 0.000000
(S**2) = 10.969607
NO. OF ALPHA ELECTRONS = 351
NO. OF BETA ELECTRONS = 351
IONIZATION POTENTIAL = 3.861962 EV
ALPHA SOMO LUMO (EV) = -3.862 1.006
BETA SOMO LUMO (EV) = -4.038 0.872
MOLECULAR WEIGHT = 4047.3432
Pressure required to constrain translation vectors
Tv( 109) Pressure: -0.09 GPa
Tv( 110) Pressure: -0.05 GPa
Tv( 111) Pressure: -0.02 GPa
SCF CALCULATIONS = 285
WALL-CLOCK TIME = 6 HOURS 5 MINUTES AND 10.196 SECONDS
COMPUTATION TIME = 5 HOURS 59 MINUTES AND 39.334 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium(iii) trifluoride (NbF3) (ICSD 60246)
Nb 0.01846601 +1 -0.18471982 +1 0.25517858 +1
F -1.58422572 +1 1.98622656 +1 -1.34362676 +1
F 0.32650339 +1 -2.11387859 +1 -0.07177604 +1
F 0.30107046 +1 -1.81058791 +1 2.14662310 +1
Nb -0.04964168 +1 3.26493234 +1 -0.41869497 +1
F -0.77507938 +1 4.43381916 +1 1.21700170 +1
F 0.67216976 +1 1.44846226 +1 -0.76200947 +1
F 2.42217770 +1 3.15124751 +1 3.28154165 +1
Nb 0.46647368 +1 6.96844678 +1 -0.81736753 +1
F -1.23008141 +1 7.40070989 +1 -2.72871116 +1
F 0.75664039 +1 5.02344408 +1 -0.42781967 +1
F 0.43979661 +1 6.70787115 +1 1.07641983 +1
Nb -0.01685438 +1 0.75428941 +1 -3.59224024 +1
F -1.71545042 +1 0.99369527 +1 -4.39563089 +1
F -0.28341016 +1 -1.11275403 +1 -4.00255488 +1
F -0.78078804 +1 0.06437408 +1 -1.93279582 +1
Nb 0.21410422 +1 4.61975102 +1 -4.05505483 +1
F -1.57680561 +1 4.49174485 +1 -4.37135221 +1
F 0.19251639 +1 2.65286880 +1 -3.87899747 +1
F -0.11153964 +1 4.10188226 +1 -2.25752321 +1
Nb 0.19037857 +1 7.75703490 +1 -4.16461489 +1
F -1.19423165 +1 7.33394858 +1 -5.48573644 +1
F 0.66382009 +1 6.17346067 +1 -2.60746146 +1
F 0.70811948 +1 8.25637359 +1 -2.29501434 +1
Nb 0.08074596 +1 -0.50165916 +1 -7.19177799 +1
F -1.46114224 +1 -1.71284636 +1 -6.96181447 +1
F 0.31722086 +1 -2.47464087 +1 -6.07464426 +1
F 0.16853147 +1 0.63795943 +1 -5.49711198 +1
Nb 0.45955962 +1 3.26138001 +1 -7.70701083 +1
F -1.44963886 +1 3.02173456 +1 -7.34642289 +1
F 0.57189572 +1 1.28965808 +1 -7.74095941 +1
F 0.48401402 +1 4.00483734 +1 -5.82697609 +1
Nb 0.51022069 +1 6.72854370 +1 -7.40588580 +1
F -1.26867125 +1 9.25610915 +1 -9.12552096 +1
F -0.58275587 +1 5.08202134 +1 -7.48336848 +1
F 0.78562764 +1 6.16229160 +1 -5.48965616 +1
Nb 3.87257402 +1 -0.50828069 +1 -0.28396884 +1
F 1.99690161 +1 -0.40485530 +1 0.16904259 +1
F 3.05339467 +1 -1.99817816 +1 -1.27492436 +1
F 3.93979929 +1 -0.44106706 +1 1.82342691 +1
Nb 3.47369609 +1 3.32675110 +1 0.24266187 +1
F 1.77295150 +1 3.29011813 +1 1.07654058 +1
F 3.83315090 +1 1.46315262 +1 -0.36832938 +1
F 3.93137433 +1 2.08068097 +1 1.64607094 +1
Nb 4.40055214 +1 6.96225301 +1 -0.90728167 +1
F 2.44375153 +1 6.85562546 +1 -0.90700370 +1
F 3.66158712 +1 5.18998922 +1 -0.04290293 +1
F 4.03617991 +1 8.05353195 +1 0.86278408 +1
Nb 3.75740315 +1 0.30942314 +1 -3.25188030 +1
F 1.77948026 +1 0.75132038 +1 -2.99843986 +1
F 3.07042736 +1 -1.26560956 +1 -4.24200722 +1
F 4.55027438 +1 -1.49659334 +1 -2.93679599 +1
Nb 3.89264455 +1 4.21266912 +1 -3.44015385 +1
F 2.00732219 +1 4.28317710 +1 -3.81415636 +1
F 3.76155814 +1 2.26699391 +1 -3.42597574 +1
F 3.45187834 +1 3.56878555 +1 -1.69368012 +1
Nb 4.19046007 +1 7.69864830 +1 -3.80474784 +1
F 2.10284058 +1 7.62717525 +1 -4.07770530 +1
F 3.16440460 +1 5.96978030 +1 -3.06119928 +1
F 4.81320219 +1 5.29802925 +1 -1.90965976 +1
Nb 3.87110289 +1 0.40084330 +1 -7.10637118 +1
F 2.05693708 +1 -0.19331175 +1 -6.80321586 +1
F 4.10807859 +1 -1.43012465 +1 -6.48275454 +1
F 3.73157788 +1 0.77086508 +1 -5.23694846 +1
Nb 3.75120453 +1 4.02853898 +1 -7.36198270 +1
F 1.80438757 +1 4.81062216 +1 -7.66317802 +1
F 4.41590689 +1 2.31979839 +1 -6.78416645 +1
F 3.88056234 +1 4.17296930 +1 -5.31868594 +1
Nb 4.21737826 +1 7.83543258 +1 -7.67121532 +1
F 2.42023304 +1 7.25241416 +1 -7.38046844 +1
F 4.06904370 +1 5.81335819 +1 -7.88248462 +1
F 4.24250103 +1 7.24827108 +1 -5.89172341 +1
Nb 7.64578960 +1 0.20275644 +1 -0.20578889 +1
F 5.70828493 +1 0.07296048 +1 -0.18592226 +1
F 7.28933810 +1 -1.62209562 +1 0.29104283 +1
F 9.53338204 +1 1.62638745 +1 1.68290374 +1
Nb 7.36180738 +1 3.78133375 +1 0.11294630 +1
F 5.31381983 +1 3.65635498 +1 0.27374931 +1
F 6.75558959 +1 1.96834348 +1 0.21874611 +1
F 7.04622947 +1 5.78431789 +1 0.98927130 +1
Nb 7.72065353 +1 7.21329606 +1 -0.20315006 +1
F 5.45897750 +1 8.65307146 +1 -0.54975433 +1
F 8.42022160 +1 5.31273335 +1 -0.50727075 +1
F 8.50087929 +1 7.30127666 +1 1.62593707 +1
Nb 6.66639636 +1 0.79226820 +1 -3.92357527 +1
F 5.88816089 +1 2.56317722 +1 -4.55307231 +1
F 7.05255924 +1 -1.12662913 +1 -4.08138623 +1
F 6.95565111 +1 0.24168922 +1 -2.12644602 +1
Nb 6.82881817 +1 4.14095960 +1 -3.65234094 +1
F 4.83005854 +1 5.88467662 +1 -4.20452792 +1
F 6.88180358 +1 2.36674999 +1 -2.68085095 +1
F 6.92389094 +1 4.31359730 +1 -1.77710055 +1
Nb 7.30054399 +1 7.79833989 +1 -3.48233031 +1
F 6.99586844 +1 6.53937123 +1 -1.96219009 +1
F 7.19884526 +1 5.98861150 +1 -4.20267007 +1
F 7.40970258 +1 8.60983722 +1 -1.71014266 +1
Nb 7.79698944 +1 0.40611916 +1 -7.58685441 +1
F 5.69503754 +1 0.48401097 +1 -7.67252574 +1
F 6.98537232 +1 -1.16233047 +1 -6.75899224 +1
F 7.01624207 +1 0.94612547 +1 -5.80209494 +1
Nb 7.67042052 +1 4.16448160 +1 -7.45704344 +1
F 5.69621055 +1 4.20364382 +1 -7.51034158 +1
F 7.35316697 +1 2.27408561 +1 -8.07762570 +1
F 7.12174630 +1 4.16943773 +1 -5.50571766 +1
Nb 8.06432701 +1 7.76588026 +1 -7.08994808 +1
F 6.11156413 +1 7.96369411 +1 -7.66879754 +1
F 7.21164875 +1 6.02124587 +1 -7.04783493 +1
F 7.04868895 +1 7.86968683 +1 -5.38918877 +1
Tv 0.47491781 +1 10.79657057 +1 0.08774262 +1
Tv -0.09875755 +1 -0.50490896 +1 -10.40522142 +1
Tv 10.32634290 +1 -0.16666688 +1 0.93739227 +1