SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 18:50:15 2021
No. of days remaining = 364
Empirical Formula: C6 H36 N18 Bi4 Br18 = 82 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(Guanidinium) tris(mu-2-bromo)-hexabromo-di-bismuth(iii) (ICUMUP)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -547.30305 KCAL/MOL = -2289.91596 KJ/MOL
H.o.F. per unit cell = -273.65152 KCAL, for 2 unit cells, unit cell = C3 H18 N9 Bi2 Br9
TOTAL ENERGY = -9082.52356 EV
ELECTRONIC ENERGY = -27521627.03166 EV
CORE-CORE REPULSION = 27512544.50810 EV
VOLUME OF UNIT CELL = 1203.358 CUBIC ANGSTROMS
DENSITY = 3.636 GRAMS/CC
A = 7.415 ANGSTROMS
B = 18.927 ANGSTROMS
C = 8.774 ANGSTROMS
ALPHA = 93.708 DEGREES
BETA = 97.207 DEGREES
GAMMA = 98.667 DEGREES
GRADIENT NORM = 11.32936 = 1.25112 PER ATOM
NO. OF FILLED LEVELS = 148
IONIZATION POTENTIAL = 9.584714 EV
HOMO LUMO ENERGIES (EV) = -9.585 -2.291
MOLECULAR WEIGHT = 2634.6646
Pressure required to constrain translation vectors
Tv( 83) Pressure: -0.15 GPa
Tv( 84) Pressure: 0.59 GPa
Tv( 85) Pressure: -0.03 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 7 MINUTES AND 47.344 SECONDS
COMPUTATION TIME = 7 MINUTES AND 38.576 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(Guanidinium) tris(mu-2-bromo)-hexabromo-di-bismuth(iii) (ICUMUP)
Bi -0.31272512 +1 0.16473362 +1 -0.67538992 +1
Br -9.58890167 +1 -0.96251255 +1 2.54431055 +1
Br -8.33813198 +1 2.69637879 +1 1.70755356 +1
Br -4.54259605 +1 1.49091852 +1 1.37802978 +1
Br -6.26586580 +1 0.04893732 +1 4.57919573 +1
Br -5.99965203 +1 -2.54157392 +1 1.59494458 +1
Br -7.78141161 +1 0.05060240 +1 -0.93038877 +1
Bi -10.31445774 +1 0.85103233 +1 0.46260339 +1
Br -11.01912578 +1 3.00703740 +1 -1.24211199 +1
Br -12.36838499 +1 1.74416211 +1 2.12264862 +1
Br -11.60649875 +1 -1.32075078 +1 -0.72718598 +1
Bi -6.88018684 +1 0.09803554 +1 1.84628088 +1
Bi 2.96328082 +1 -0.55668169 +1 1.05791328 +1
Br 2.48299147 +1 1.25072266 +1 -1.09956688 +1
Br 1.11162930 +1 -2.40521480 +1 -0.42484413 +1
Br 3.64468426 +1 -2.61805788 +1 2.88640058 +1
Br 5.12581338 +1 -1.44917373 +1 -0.42699675 +1
Br 4.18853127 +1 1.57172276 +1 2.35172820 +1
Br 0.24951621 +1 0.21077655 +1 2.17654083 +1
Br -2.76796991 +1 -1.01371628 +1 -0.26390057 +1
Br -0.90326223 +1 0.29027524 +1 -3.41645933 +1
Br -0.96978851 +1 2.88262449 +1 -0.41574834 +1
C -3.33716927 +1 -1.37695331 +1 3.86734100 +1
N -3.24149921 +1 -2.44001171 +1 3.01245358 +1
H -3.20759506 +1 -2.28306404 +1 2.00960441 +1
H -3.60412693 +1 -3.34642485 +1 3.27736091 +1
N -3.56925386 +1 -1.63790680 +1 5.20735394 +1
H -3.54452831 +1 -0.86037664 +1 5.86296118 +1
H -4.26592837 +1 -2.32959378 +1 5.44281617 +1
N -2.95213183 +1 -0.15184488 +1 3.46361485 +1
H -2.60452126 +1 0.02090784 +1 2.52531093 +1
H -3.14125559 +1 0.67373861 +1 4.00758816 +1
C -9.70697112 +1 3.29137790 +1 -5.02549927 +1
N -10.03157332 +1 4.40282749 +1 -4.30648552 +1
H -10.69655261 +1 4.36024890 +1 -3.54826969 +1
H -9.90371147 +1 5.32784678 +1 -4.70396594 +1
N -9.05548197 +1 3.42068629 +1 -6.21385438 +1
H -8.89192417 +1 2.62196549 +1 -6.80497529 +1
H -9.02355806 +1 4.31723072 +1 -6.67870142 +1
N -9.76283356 +1 2.04800412 +1 -4.42588869 +1
H -10.34614463 +1 1.92579683 +1 -3.60593646 +1
H -9.80378088 +1 1.23404979 +1 -5.03081053 +1
C -3.77774207 +1 1.74056384 +1 -2.70058358 +1
N -3.72397408 +1 2.77599274 +1 -1.80790675 +1
H -3.81532968 +1 2.59448094 +1 -0.81301032 +1
H -3.16793587 +1 3.59379623 +1 -2.02104103 +1
N -3.47322869 +1 2.01039959 +1 -4.01769446 +1
H -3.57678435 +1 1.27321109 +1 -4.70823087 +1
H -2.71530842 +1 2.64536201 +1 -4.21953976 +1
N -4.40589290 +1 0.58892245 +1 -2.36966822 +1
H -4.77410633 +1 0.43219230 +1 -1.43646469 +1
H -4.29099740 +1 -0.24716767 +1 -2.92120986 +1
C 2.41819705 +1 -3.02687770 +1 6.70039898 +1
N 2.73671553 +1 -4.09458412 +1 5.91457363 +1
H 3.40456005 +1 -4.01359573 +1 5.16376232 +1
H 2.59467254 +1 -5.03803981 +1 6.26198292 +1
N 1.81860995 +1 -3.23539788 +1 7.90343219 +1
H 1.57953949 +1 -2.46693870 +1 8.50699354 +1
H 1.85735309 +1 -4.14280481 +1 8.34241023 +1
N 2.44288822 +1 -1.74611002 +1 6.18731145 +1
H 2.93528620 +1 -1.57075844 +1 5.31750406 +1
H 2.55203394 +1 -0.98311658 +1 6.84328837 +1
C -6.78942302 +1 4.01599517 +1 -2.31640075 +1
N -5.84890105 +1 4.98450695 +1 -2.24212058 +1
H -5.19654238 +1 5.15256999 +1 -2.99691982 +1
H -5.86048740 +1 5.66630534 +1 -1.50209320 +1
N -6.76197754 +1 3.10945898 +1 -3.35327447 +1
H -5.87288931 +1 2.76895525 +1 -3.67855364 +1
H -7.56957276 +1 2.53423011 +1 -3.54240241 +1
N -7.73035261 +1 3.89437794 +1 -1.33707010 +1
H -7.88375031 +1 4.62410745 +1 -0.66237626 +1
H -8.44940437 +1 3.19452273 +1 -1.41574063 +1
C -0.43788479 +1 -3.79990293 +1 3.67066503 +1
N -1.35874127 +1 -4.79217519 +1 3.70257837 +1
H -1.86332032 +1 -5.01900607 +1 4.55058685 +1
H -1.43064632 +1 -5.46115106 +1 2.95324433 +1
N -0.41021332 +1 -2.87860486 +1 4.69305184 +1
H -1.28344113 +1 -2.54406697 +1 5.07353020 +1
H 0.40877195 +1 -2.31973533 +1 4.86568948 +1
N 0.40715447 +1 -3.67931495 +1 2.60916348 +1
H 0.52307362 +1 -4.41176385 +1 1.93134985 +1
H 1.03848558 +1 -2.89800348 +1 2.54870994 +1
Tv 1.06827250 +1 -2.76085348 +1 -6.79867517 +1
Tv 16.49330796 +1 -5.08666630 +1 7.76795486 +1
Tv 2.67358299 +1 8.18160099 +1 -1.70174740 +1