SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:30:33 2021
No. of days remaining = 364
Empirical Formula: C16 H48 In8 Br8 = 80 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dimethylindium bromide (DMINBR)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -134.83913 KCAL/MOL = -564.16691 KJ/MOL
H.o.F. per unit cell = -16.85489 KCAL, for 8 unit cells, unit cell = C2 H6 In1 Br1
TOTAL ENERGY = -4835.81243 EV
ELECTRONIC ENERGY = -9536484.20650 EV
CORE-CORE REPULSION = 9531648.39408 EV
VOLUME OF UNIT CELL = 288.918 CUBIC ANGSTROMS
DENSITY = 2.584 GRAMS/CC
A = 13.449 ANGSTROMS
B = 3.975 ANGSTROMS
C = 5.407 ANGSTROMS
ALPHA = 91.478 DEGREES
BETA = 90.852 DEGREES
GAMMA = 90.488 DEGREES
VOLUME OF CLUSTER = 1155.67239 ANGSTROMS**3 = 695.962 CM**3/MOLE
GRADIENT NORM = 4.96812 = 0.55545 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 10.078848 EV
HOMO LUMO ENERGIES (EV) = -10.079 0.049
MOLECULAR WEIGHT = 1798.3472
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.03 GPa
Tv( 82) Pressure: -0.05 GPa
Tv( 83) Pressure: 0.05 GPa
SCF CALCULATIONS = 8
WALL-CLOCK TIME = 1 MINUTE AND 17.359 SECONDS
COMPUTATION TIME = 1 MINUTE AND 16.766 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dimethylindium bromide (DMINBR)
In -0.00849306 +1 -0.63305312 +1 0.29270500 +1
Br 7.03765368 +1 0.06089259 +1 -0.00180366 +1
Br 0.00875297 +1 3.36646732 +1 -0.98492086 +1
C 8.71768864 +1 3.38334830 +1 -0.48094124 +1
C 4.91060325 +1 3.20621439 +1 -0.50884246 +1
In 6.78606714 +1 4.00795294 +1 -1.21436106 +1
C 1.90731867 +1 0.12809789 +1 -0.33811308 +1
C -1.86323912 +1 0.15166043 +1 -0.47852215 +1
H 8.65044450 +1 2.80383768 +1 0.43452105 +1
H 9.35322155 +1 4.24460235 +1 -0.27600988 +1
H 9.22890046 +1 2.76596952 +1 -1.21783249 +1
H 4.86382054 +1 2.12388912 +1 -0.59673456 +1
H 4.74278315 +1 3.45791118 +1 0.53679340 +1
H 4.07740761 +1 3.61509742 +1 -1.07987855 +1
H 2.71991255 +1 -0.38876814 +1 0.16890622 +1
H 2.01015012 +1 1.18982295 +1 -0.12114795 +1
H 2.05430944 +1 -0.00109853 +1 -1.40957784 +1
H -2.69342042 +1 -0.51817016 +1 -0.25892101 +1
H -2.09679411 +1 1.11659869 +1 -0.03042979 +1
H -1.83184562 +1 0.29174826 +1 -1.55610697 +1
In 0.02749540 +1 -3.38157600 +1 -2.58710426 +1
Br 6.81877764 +1 -2.67730801 +1 -2.89141315 +1
Br 0.17184785 +1 0.62992666 +1 -3.86917416 +1
C 8.75302909 +1 0.56167143 +1 -3.44573259 +1
C 4.94311803 +1 0.56131110 +1 -3.29890067 +1
In 6.82003700 +1 1.28546485 +1 -4.07916169 +1
C 1.94549715 +1 -2.67743680 +1 -3.27821754 +1
C -1.83308238 +1 -2.56458823 +1 -3.30934680 +1
H 8.68305029 +1 -0.19898440 +1 -2.67354868 +1
H 9.35939608 +1 1.37364956 +1 -3.04509825 +1
H 9.30120410 +1 0.12568647 +1 -4.28061541 +1
H 4.78748030 +1 -0.48790459 +1 -3.54359918 +1
H 4.88537526 +1 0.65775427 +1 -2.21728265 +1
H 4.10781005 +1 1.11818038 +1 -3.72352104 +1
H 2.75412641 +1 -3.28536113 +1 -2.87437097 +1
H 2.12569774 +1 -1.64994550 +1 -2.96942487 +1
H 2.02039740 +1 -2.71058580 +1 -4.36337187 +1
H -2.64795718 +1 -3.27608647 +1 -3.18219747 +1
H -2.10197191 +1 -1.65739806 +1 -2.76977624 +1
H -1.78594745 +1 -2.31167661 +1 -4.36487019 +1
In 0.05327950 +1 -4.40319999 +1 4.07831558 +1
Br 6.90338583 +1 -3.74571764 +1 3.84469700 +1
Br -0.15422310 +1 -0.48411686 +1 2.88639553 +1
C 8.71083535 +1 -0.49083549 +1 3.41040097 +1
C 4.91721960 +1 -0.53157907 +1 3.21763897 +1
In 6.84190629 +1 0.21537194 +1 2.59519248 +1
C 1.93225164 +1 -3.59898703 +1 3.38470463 +1
C -1.87917316 +1 -3.71458220 +1 3.40720403 +1
H 8.57573176 +1 -1.03706668 +1 4.33993436 +1
H 9.38591329 +1 0.33737249 +1 3.61584006 +1
H 9.21254261 +1 -1.16041340 +1 2.71441420 +1
H 4.83058658 +1 -1.60768414 +1 3.08311012 +1
H 4.73123435 +1 -0.31998254 +1 4.26932132 +1
H 4.11721300 +1 -0.06610832 +1 2.64333050 +1
H 2.76898601 +1 -4.09348654 +1 3.87785824 +1
H 2.01967321 +1 -2.53463206 +1 3.59296052 +1
H 2.05675421 +1 -3.73544680 +1 2.31331959 +1
H -2.65519869 +1 -4.43696617 +1 3.66086731 +1
H -2.14770008 +1 -2.77153298 +1 3.88247197 +1
H -1.91670847 +1 -3.55915562 +1 2.33245179 +1
In 0.08403609 +1 -7.15283996 +1 1.19698493 +1
Br 6.64993882 +1 -6.52337292 +1 0.98654494 +1
Br 0.01312180 +1 -3.22696629 +1 0.01244059 +1
C 8.75559875 +1 -3.32671662 +1 0.41231048 +1
C 4.95694988 +1 -3.21039828 +1 0.41405492 +1
In 6.87728374 +1 -2.52712970 +1 -0.29228648 +1
C 1.96226201 +1 -6.40896216 +1 0.43614945 +1
C -1.85305211 +1 -6.43129885 +1 0.57619105 +1
H 8.62556218 +1 -4.20875249 +1 1.03266675 +1
H 9.29502662 +1 -2.59221873 +1 1.00624714 +1
H 9.39623186 +1 -3.61030845 +1 -0.42084787 +1
H 4.78563331 +1 -4.25507993 +1 0.15930156 +1
H 4.85977789 +1 -3.11834629 +1 1.49502533 +1
H 4.15078911 +1 -2.63045077 +1 -0.03772956 +1
H 2.79268897 +1 -7.01276818 +1 0.80284141 +1
H 2.14430404 +1 -5.38318692 +1 0.75312074 +1
H 2.00051607 +1 -6.42853831 +1 -0.65021417 +1
H -2.61531377 +1 -7.19349398 +1 0.73895705 +1
H -2.14520767 +1 -5.54884937 +1 1.14479288 +1
H -1.88378874 +1 -6.16288893 +1 -0.47608352 +1
Tv -13.44715364 +1 0.14226118 +1 -0.13330971 +1
Tv 0.06663633 +1 -5.48791541 +1 -5.75125599 +1
Tv 0.00405079 +1 -7.62892569 +1 7.66533530 +1