SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 01:57:23 2021
No. of days remaining = 364
Empirical Formula: C8 H24 N2 Pb2 I6 = 42 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetramethylammonium catena(tri-iodo-lead(ii)) (CERBUW)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -162.30789 KCAL/MOL = -679.09620 KJ/MOL
H.o.F. per unit cell = -81.15394 KCAL, for 2 unit cells, unit cell = C4 H12 N1 Pb1 I3
TOTAL ENERGY = -3211.72387 EV
ELECTRONIC ENERGY = -5665732.88668 EV
CORE-CORE REPULSION = 5662521.16281 EV
VOLUME OF UNIT CELL = 679.053 CUBIC ANGSTROMS
DENSITY = 3.238 GRAMS/CC
A = 8.102 ANGSTROMS
B = 9.701 ANGSTROMS
C = 9.824 ANGSTROMS
ALPHA = 61.641 DEGREES
BETA = 88.973 DEGREES
GAMMA = 87.896 DEGREES
GRADIENT NORM = 9.89068 = 1.52617 PER ATOM
NO. OF FILLED LEVELS = 58
IONIZATION POTENTIAL = 9.296679 EV
HOMO LUMO ENERGIES (EV) = -9.297 -1.412
MOLECULAR WEIGHT = 1324.1180
Pressure required to constrain translation vectors
Tv( 43) Pressure: -0.04 GPa
Tv( 44) Pressure: 0.06 GPa
Tv( 45) Pressure: -0.05 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 2 MINUTES AND 54.553 SECONDS
COMPUTATION TIME = 2 MINUTES AND 51.503 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetramethylammonium catena(tri-iodo-lead(ii)) (CERBUW)
Pb 0.18625628 +1 -0.24975695 +1 -0.11400880 +1
N -5.93021295 +1 -3.18677445 +1 -9.29513385 +1
N -1.61024882 +1 0.80566299 +1 -5.72378590 +1
I -2.27585364 +1 -0.42209154 +1 2.36789056 +1
I 2.15230336 +1 -0.17965716 +1 -2.23193309 +1
I -1.66283730 +1 -1.85278083 +1 -1.63109969 +1
I 2.03160995 +1 2.31484214 +1 1.46303303 +1
I 1.44737352 +1 -2.48608829 +1 1.23141004 +1
I -0.89191532 +1 2.76793517 +1 -1.48073961 +1
Pb -2.02760404 +1 -3.20104643 +1 1.62771342 +1
C -4.57174829 +1 -3.24135468 +1 -9.93200992 +1
C -6.54263308 +1 -4.55672204 +1 -9.28666033 +1
C -5.80274610 +1 -2.69767302 +1 -7.88229551 +1
C -0.30474217 +1 0.74448086 +1 -4.98763553 +1
C -2.14797729 +1 -0.58365797 +1 -5.91414412 +1
C -2.58818897 +1 1.61560541 +1 -4.92353601 +1
C -6.81045150 +1 -2.25261885 +1 -10.07280817 +1
C -1.39912812 +1 1.44748385 +1 -7.06333300 +1
H -4.15242795 +1 -2.22628708 +1 -10.05496779 +1
H -3.86655645 +1 -3.82853942 +1 -9.31718046 +1
H -4.61568596 +1 -3.71140166 +1 -10.92988034 +1
H -5.86555671 +1 -5.29123305 +1 -8.81801490 +1
H -7.49335534 +1 -4.56486893 +1 -8.72204187 +1
H -6.75770331 +1 -4.90458335 +1 -10.31200832 +1
H -5.26422142 +1 -3.42687784 +1 -7.25246508 +1
H -6.79778499 +1 -2.53473965 +1 -7.42937807 +1
H -5.24518341 +1 -1.74666745 +1 -7.83917917 +1
H 0.09832190 +1 1.75614067 +1 -4.79613179 +1
H -0.43119391 +1 0.24051083 +1 -4.01356996 +1
H 0.45649022 +1 0.18918380 +1 -5.56171138 +1
H -1.45632137 +1 -1.20137863 +1 -6.51576116 +1
H -2.29987924 +1 -1.09135135 +1 -4.94400450 +1
H -3.12040162 +1 -0.56601165 +1 -6.43585847 +1
H -2.23278124 +1 2.65420839 +1 -4.79400910 +1
H -2.73597174 +1 1.18169444 +1 -3.91868639 +1
H -3.57111123 +1 1.64751550 +1 -5.42208839 +1
H -6.44014851 +1 -1.21358837 +1 -10.01555245 +1
H -6.84737825 +1 -2.54245921 +1 -11.13737587 +1
H -7.84499444 +1 -2.26314136 +1 -9.68477366 +1
H -0.88530064 +1 2.42077228 +1 -6.96409427 +1
H -0.78358607 +1 0.80108816 +1 -7.71275721 +1
H -2.35622992 +1 1.62645621 +1 -7.58229696 +1
Tv 3.97386746 +1 6.43405672 +1 -2.90695904 +1
Tv 7.58678742 +1 -1.60334739 +1 5.82973779 +1
Tv 0.03605420 +1 4.20994920 +1 8.87661274 +1