SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 04:23:56 2021
No. of days remaining = 364
Empirical Formula: C40 H40 N8 In2 Br6 = 96 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tribromo-tris(pyridine)-indium(iii) pyridine solvate (BEHWEQ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -89.46855 KCAL/MOL = -374.33640 KJ/MOL
H.o.F. per unit cell = -44.73427 KCAL, for 2 unit cells, unit cell = C20 H20 N4 In1 Br3
TOTAL ENERGY = -8395.17059 EV
ELECTRONIC ENERGY = -26109628.70457 EV
CORE-CORE REPULSION = 26101233.53398 EV
VOLUME OF UNIT CELL = 1110.189 CUBIC ANGSTROMS
DENSITY = 2.007 GRAMS/CC
A = 15.238 ANGSTROMS
B = 8.354 ANGSTROMS
C = 9.619 ANGSTROMS
ALPHA = 65.100 DEGREES
BETA = 89.053 DEGREES
GAMMA = 90.817 DEGREES
GRADIENT NORM = 13.65859 = 1.39402 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.615007 EV
HOMO LUMO ENERGIES (EV) = -9.615 -1.338
MOLECULAR WEIGHT = 1341.8736
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.48 GPa
Tv( 98) Pressure: 0.12 GPa
Tv( 99) Pressure: 0.51 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 5 MINUTES AND 44.501 SECONDS
COMPUTATION TIME = 5 MINUTES AND 38.437 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tribromo-tris(pyridine)-indium(iii) pyridine solvate (BEHWEQ)
In -0.30465023 +1 0.18133962 +1 -0.01409613 +1
Br 2.26168923 +1 0.09474063 +1 -0.20941647 +1
Br -0.29776577 +1 2.83586230 +1 0.03729710 +1
Br -0.42821102 +1 -2.47427138 +1 0.06569457 +1
N -2.66493288 +1 0.21471571 +1 0.03185476 +1
C -3.34417683 +1 1.24839488 +1 0.59121590 +1
C -4.73331423 +1 1.26367778 +1 0.72207281 +1
C -5.47447318 +1 0.20149049 +1 0.21423111 +1
C -4.79409826 +1 -0.85351792 +1 -0.38357745 +1
C -3.39981528 +1 -0.82088424 +1 -0.44548513 +1
N -0.29727801 +1 0.13940970 +1 -2.34282495 +1
C 0.53353852 +1 0.95518998 +1 -3.03942764 +1
C 0.67328634 +1 0.88611210 +1 -4.42922265 +1
C -0.06972137 +1 -0.04898601 +1 -5.14213906 +1
C -0.92758668 +1 -0.88868971 +1 -4.43467357 +1
C -1.01736210 +1 -0.77011897 +1 -3.04731894 +1
N -0.15352249 +1 0.23939403 +1 2.30727934 +1
C 0.79633633 +1 -0.47697881 +1 2.95806636 +1
C 0.99808542 +1 -0.38002455 +1 4.33960021 +1
C 0.20141565 +1 0.47840986 +1 5.08942301 +1
C -0.78840235 +1 1.20529536 +1 4.43054843 +1
C -0.93658508 +1 1.06335929 +1 3.05131121 +1
In -2.73190233 +1 4.44145867 +1 -7.49227395 +1
Br -5.30999817 +1 4.43542990 +1 -7.37371071 +1
Br -2.65844603 +1 1.78235956 +1 -7.49154163 +1
Br -2.66946522 +1 7.09477741 +1 -7.57414306 +1
N -0.37228460 +1 4.45835603 +1 -7.59626517 +1
C 0.37222674 +1 3.47213151 +1 -7.03418108 +1
C 1.76585759 +1 3.51795103 +1 -6.96708040 +1
C 2.43857342 +1 4.59683494 +1 -7.53158208 +1
C 1.69075021 +1 5.59330508 +1 -8.14920535 +1
C 0.29855378 +1 5.49732450 +1 -8.15339926 +1
N -2.34620413 +1 4.69576051 +1 5.42797971 +1
C -3.25356649 +1 3.87129604 +1 4.84847160 +1
C -3.47434695 +1 3.84047017 +1 3.46853724 +1
C -2.73694543 +1 4.68541556 +1 2.64602555 +1
C -1.80517805 +1 5.53754239 +1 3.23410569 +1
C -1.63341109 +1 5.51691599 +1 4.61776570 +1
N -2.73288785 +1 4.43657551 +1 -5.17830182 +1
C -3.60599424 +1 5.21268802 +1 -4.48840279 +1
C -3.73999124 +1 5.13811756 +1 -3.09792208 +1
C -2.95130115 +1 4.24373911 +1 -2.38304940 +1
C -2.04434710 +1 3.45086479 +1 -3.08424001 +1
C -1.96159929 +1 3.57075980 +1 -4.47035043 +1
N -5.75365268 +1 9.34770376 +1 3.83003886 +1
C -6.57948700 +1 8.56226676 +1 3.11007867 +1
C -6.53750827 +1 7.16575381 +1 3.17285986 +1
C -5.62697003 +1 6.56156479 +1 4.03626219 +1
C -4.78160443 +1 7.36424025 +1 4.79659335 +1
C -4.86715013 +1 8.75253193 +1 4.65355717 +1
N -5.69847676 +1 -0.41687077 +1 -3.73320458 +1
C -4.90553218 +1 0.35801623 +1 -4.49973253 +1
C -4.96595837 +1 1.75486629 +1 -4.47558121 +1
C -5.86433423 +1 2.37328441 +1 -3.61144450 +1
C -6.68665167 +1 1.58079275 +1 -2.81587153 +1
C -6.57708118 +1 0.19059935 +1 -2.91038779 +1
H -2.76669550 +1 2.11418714 +1 0.94227632 +1
H -5.23015291 +1 2.10016628 +1 1.21705694 +1
H -6.56606296 +1 0.19717686 +1 0.27945467 +1
H -5.34366298 +1 -1.70146907 +1 -0.79688659 +1
H -2.86598020 +1 -1.66939566 +1 -0.89527818 +1
H 1.12268848 +1 1.69457167 +1 -2.47230179 +1
H 1.37960703 +1 1.54914327 +1 -4.93389667 +1
H 0.01501859 +1 -0.12927700 +1 -6.22868220 +1
H -1.52741988 +1 -1.63420975 +1 -4.95301617 +1
H -1.68982715 +1 -1.43610182 +1 -2.48989071 +1
H 1.42890089 +1 -1.15943682 +1 2.36503822 +1
H 1.78497864 +1 -0.97995085 +1 4.80444183 +1
H 0.34233057 +1 0.59099426 +1 6.16781406 +1
H -1.44219990 +1 1.88050332 +1 4.98305813 +1
H -1.71167312 +1 1.63966889 +1 2.53024823 +1
H -0.15590812 +1 2.59910056 +1 -6.62650525 +1
H 2.32450533 +1 2.71767855 +1 -6.47483573 +1
H 3.52992407 +1 4.65918162 +1 -7.48987195 +1
H 2.18212695 +1 6.44639154 +1 -8.61892632 +1
H -0.28896166 +1 6.29865898 +1 -8.62112833 +1
H -3.83349016 +1 3.20780136 +1 5.50887094 +1
H -4.22821808 +1 3.16564249 +1 3.05791642 +1
H -2.87815759 +1 4.68543101 +1 1.56347403 +1
H -1.20732903 +1 6.21450120 +1 2.62682076 +1
H -0.89974121 +1 6.18647901 +1 5.08531431 +1
H -4.23170717 +1 5.92680384 +1 -5.05408320 +1
H -4.47611428 +1 5.77753555 +1 -2.60230484 +1
H -3.03458071 +1 4.15772198 +1 -1.29753182 +1
H -1.40235661 +1 2.74130147 +1 -2.56279462 +1
H -1.25317583 +1 2.94134331 +1 -5.02623557 +1
H -7.29541345 +1 9.07759123 +1 2.45694944 +1
H -7.19931303 +1 6.56881318 +1 2.54929967 +1
H -5.57832741 +1 5.47424883 +1 4.11662040 +1
H -4.07444001 +1 6.92742284 +1 5.49909288 +1
H -4.21053837 +1 9.42091008 +1 5.22323214 +1
H -4.20161790 +1 -0.16640823 +1 -5.15818310 +1
H -4.33001928 +1 2.34176682 +1 -5.13200697 +1
H -5.92150400 +1 3.46200725 +1 -3.55774797 +1
H -7.39498834 +1 2.02883732 +1 -2.12440080 +1
H -7.20685819 +1 -0.46736826 +1 -2.29978996 +1
Tv 0.59299295 +1 0.32071897 +1 15.22292802 +1
Tv -0.13275694 +1 -8.35246253 +1 0.06187140 +1
Tv 8.65879436 +1 -4.18891109 +1 -0.08995978 +1