SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:49:39 2021
No. of days remaining = 364
Empirical Formula: Se32 Br32 = 64 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Selenium(ii) bromide (SeBr2)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -143.81499 KCAL/MOL = -601.72191 KJ/MOL
H.o.F. per unit cell = -4.49422 KCAL, for 32 unit cells, unit cell = Se1 Br1
TOTAL ENERGY = -12215.55723 EV
ELECTRONIC ENERGY = -24094842.51284 EV
CORE-CORE REPULSION = 24082626.95561 EV
VOLUME OF UNIT CELL = 536.491 CUBIC ANGSTROMS
DENSITY = 3.934 GRAMS/CC
A = 7.402 ANGSTROMS
B = 13.707 ANGSTROMS
C = 5.297 ANGSTROMS
ALPHA = 90.420 DEGREES
BETA = 90.292 DEGREES
GAMMA = 86.583 DEGREES
VOLUME OF CLUSTER = 2145.96535 ANGSTROMS**3 = 1292.330 CM**3/MOLE
GRADIENT NORM = 12.03889 = 1.50486 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 8.399589 EV
HOMO LUMO ENERGIES (EV) = -8.400 -2.878
MOLECULAR WEIGHT = 5083.6480
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.02 GPa
Tv( 66) Pressure: -0.11 GPa
Tv( 67) Pressure: 0.07 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 12 MINUTES AND 41.832 SECONDS
COMPUTATION TIME = 12 MINUTES AND 37.062 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Selenium(ii) bromide (SeBr2)
Se -0.02422643 +1 -0.14157777 +1 0.10899640 +1
Se -2.07671951 +1 -1.38701133 +1 -0.36634677 +1
Se -7.53900693 +1 0.69733202 +1 -0.24312761 +1
Se -8.36626182 +1 2.81624055 +1 -1.14629220 +1
Se -2.25332458 +1 -2.90254933 +1 2.93155955 +1
Se -4.35047100 +1 -4.08428626 +1 2.50074361 +1
Se -7.94958357 +1 -3.39218339 +1 -2.14939124 +1
Se -8.68048967 +1 -1.27050425 +1 -3.13249250 +1
Br 1.71305699 +1 -1.46034784 +1 -0.71267339 +1
Br -2.55109954 +1 -0.99092821 +1 -2.61400548 +1
Br -5.43587930 +1 0.40462645 +1 -1.20083997 +1
Br -9.10472755 +1 2.34441762 +1 -3.30361441 +1
Br -0.57969899 +1 -4.27702471 +1 2.07252448 +1
Br -4.82660953 +1 -3.63825988 +1 0.26260471 +1
Br -5.86268124 +1 -3.80006150 +1 -3.10321921 +1
Br -9.42527390 +1 -1.82139583 +1 -5.26996875 +1
Se 2.47726440 +1 6.72074358 +1 -0.77252605 +1
Se 0.44460593 +1 5.47265009 +1 -1.31960590 +1
Se -5.01694866 +1 7.54435582 +1 -1.11081787 +1
Se -5.75265435 +1 9.68473683 +1 -2.03830558 +1
Se 0.26105222 +1 3.98173003 +1 2.00228876 +1
Se -1.75915938 +1 2.68990215 +1 1.51613623 +1
Se -5.31759332 +1 3.48664602 +1 -3.09765500 +1
Se -6.13022911 +1 5.57237652 +1 -4.09505483 +1
Br 4.23619236 +1 5.39758410 +1 -1.54137470 +1
Br 0.02931660 +1 5.89957474 +1 -3.57121276 +1
Br -2.99559655 +1 7.06083655 +1 -2.16158843 +1
Br -6.58734859 +1 9.15388202 +1 -4.14544311 +1
Br 2.02545795 +1 2.73578205 +1 1.12873113 +1
Br -2.23606221 +1 3.11656385 +1 -0.72381862 +1
Br -3.24992012 +1 3.07665412 +1 -4.08925577 +1
Br -6.89617821 +1 4.99087662 +1 -6.21494349 +1
Se 1.90218216 +1 -1.52827476 +1 -4.60563786 +1
Se -0.16422193 +1 -2.74371239 +1 -5.09720404 +1
Se -5.62698164 +1 -0.66664916 +1 -5.02429828 +1
Se -6.44067631 +1 1.45988295 +1 -5.92650139 +1
Se -0.32558365 +1 -4.27191793 +1 -1.85064081 +1
Se -2.42356700 +1 -5.45968706 +1 -2.27886575 +1
Se -6.02317904 +1 -4.72415148 +1 -6.88545348 +1
Se -6.76140663 +1 -2.61622471 +1 -7.89368763 +1
Br 3.61709625 +1 -2.84860449 +1 -5.46780907 +1
Br -0.61184136 +1 -2.32108358 +1 -7.34368207 +1
Br -3.54669008 +1 -0.99467168 +1 -6.02026604 +1
Br -7.13834640 +1 0.99970701 +1 -8.10051126 +1
Br 1.34104891 +1 -5.64081670 +1 -2.73498628 +1
Br -2.87980019 +1 -5.06417997 +1 -4.53179015 +1
Br -3.97530350 +1 -5.18166932 +1 -7.89456888 +1
Br -7.49160990 +1 -3.19437099 +1 -10.02655947 +1
Se 4.37506390 +1 5.34799812 +1 -5.49615969 +1
Se 2.34139496 +1 4.11602345 +1 -6.07594123 +1
Se -3.08779106 +1 6.18704498 +1 -5.89844850 +1
Se -3.83050658 +1 8.33464566 +1 -6.81137356 +1
Se 2.19125597 +1 2.61116206 +1 -2.77635355 +1
Se 0.16522733 +1 1.32226689 +1 -3.26065486 +1
Se -3.39818351 +1 2.15384358 +1 -7.82888903 +1
Se -4.20699124 +1 4.23685805 +1 -8.83766657 +1
Br 6.12642454 +1 4.02503101 +1 -6.27732811 +1
Br 1.96659166 +1 4.55167661 +1 -8.33107277 +1
Br -1.05624250 +1 5.74214180 +1 -6.94667052 +1
Br -4.59450768 +1 7.82162418 +1 -8.95088918 +1
Br 3.94289116 +1 1.36723718 +1 -3.68109000 +1
Br -0.27521759 +1 1.70715238 +1 -5.51595038 +1
Br -1.34850294 +1 1.72494092 +1 -8.84842486 +1
Br -4.94476940 +1 3.64622130 +1 -10.96349151 +1
Tv 5.22455867 +1 13.74386907 +1 -1.72639209 +1
Tv 12.04703982 +1 -2.96765631 +1 5.82564907 +1
Tv 3.83653707 +1 -2.70953446 +1 -9.49659041 +1