SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 04:11:38 2021
No. of days remaining = 364
Empirical Formula: C8 H24 Ge8 I24 = 64 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tri-iodo-methyl-germanium (CUDKIV)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -330.02466 KCAL/MOL = -1380.82320 KJ/MOL
H.o.F. per unit cell = -41.25308 KCAL, for 8 unit cells, unit cell = C1 H3 Ge1 I3
TOTAL ENERGY = -7398.99101 EV
ELECTRONIC ENERGY = -15004945.88950 EV
CORE-CORE REPULSION = 14997546.89849 EV
VOLUME OF UNIT CELL = 795.704 CUBIC ANGSTROMS
DENSITY = 3.909 GRAMS/CC
A = 10.458 ANGSTROMS
B = 12.167 ANGSTROMS
C = 6.254 ANGSTROMS
ALPHA = 89.462 DEGREES
BETA = 90.043 DEGREES
GAMMA = 89.482 DEGREES
VOLUME OF CLUSTER = 1591.40718 ANGSTROMS**3 = 958.367 CM**3/MOLE
GRADIENT NORM = 18.96053 = 2.37007 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.223421 EV
HOMO LUMO ENERGIES (EV) = -9.223 -1.474
MOLECULAR WEIGHT = 3746.7056
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.16 GPa
Tv( 66) Pressure: -0.11 GPa
Tv( 67) Pressure: -0.09 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 10 MINUTES AND 6.208 SECONDS
COMPUTATION TIME = 9 MINUTES AND 53.679 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tri-iodo-methyl-germanium (CUDKIV)
Ge -0.05994167 +1 0.25338079 +1 0.21014200 +1
I 8.83648560 +1 0.27084878 +1 -0.24030912 +1
Ge 7.98175121 +1 2.47922270 +1 0.10816325 +1
C 8.08768051 +1 3.43982210 +1 -1.56806958 +1
I 5.70345692 +1 2.31988818 +1 0.80152225 +1
I 9.25539806 +1 3.59572765 +1 1.73694951 +1
I 1.45846437 +1 2.04876800 +1 0.24067126 +1
I 0.87432882 +1 -1.59727900 +1 -0.98165750 +1
C -0.43797104 +1 -0.31796710 +1 2.02052770 +1
I -2.08844034 +1 0.91410497 +1 -0.85973772 +1
I 3.65117382 +1 5.14306224 +1 -1.58255620 +1
I 3.39133789 +1 8.67554003 +1 0.02456229 +1
Ge 4.48096451 +1 6.56531077 +1 0.09488012 +1
C 4.19075783 +1 5.77156025 +1 1.83587442 +1
I 6.83674496 +1 6.89495802 +1 -0.20766300 +1
I 3.72844057 +1 -4.72325761 +1 0.78762255 +1
I 3.37312668 +1 -1.17619011 +1 2.33861497 +1
Ge 4.69453116 +1 -2.58881095 +1 0.96038186 +1
C 4.85717116 +1 -1.78184278 +1 -0.79021368 +1
I 6.89283246 +1 -2.77361663 +1 1.90227579 +1
H 7.10641957 +1 3.81594837 +1 -1.86241676 +1
H 8.46175222 +1 2.78760483 +1 -2.35713059 +1
H 8.76798342 +1 4.29113488 +1 -1.46384785 +1
H -1.49196079 +1 -0.17449035 +1 2.26027902 +1
H -0.19279927 +1 -1.37303714 +1 2.14280527 +1
H 0.16273175 +1 0.26524695 +1 2.72470715 +1
H 3.44189660 +1 4.97631833 +1 1.75620492 +1
H 5.11460683 +1 5.34223926 +1 2.22380453 +1
H 3.82984039 +1 6.52494961 +1 2.53836372 +1
H 4.18793120 +1 -2.28492908 +1 -1.49497165 +1
H 5.87964055 +1 -1.86719167 +1 -1.15724038 +1
H 4.58477887 +1 -0.72560526 +1 -0.74390322 +1
Ge -0.14291671 +1 -2.78148676 +1 5.70164297 +1
I 8.67603962 +1 -2.84191276 +1 5.84730861 +1
Ge 7.92867131 +1 -0.58604428 +1 5.64168157 +1
C 8.40610778 +1 0.09977666 +1 3.89645870 +1
I 5.54086423 +1 -0.54611242 +1 5.83832859 +1
I 8.90312763 +1 0.74782561 +1 7.30894542 +1
I 1.04014701 +1 -0.75434047 +1 5.80115908 +1
I 0.82591450 +1 -4.21720445 +1 4.06413835 +1
C -0.11737435 +1 -3.64611765 +1 7.43302583 +1
I -2.42951567 +1 -2.37518586 +1 5.12342368 +1
I 2.77057477 +1 2.64629041 +1 4.10894213 +1
I 3.76257711 +1 5.92529130 +1 5.91427680 +1
Ge 4.27101688 +1 3.59803080 +1 5.64771707 +1
C 4.10009987 +1 2.72626982 +1 7.36728793 +1
I 6.51576479 +1 3.37093209 +1 4.90468468 +1
I 2.76027882 +1 -7.16490766 +1 6.43836511 +1
I 3.78274348 +1 -3.73203794 +1 7.90946882 +1
Ge 4.44660765 +1 -5.52717331 +1 6.47215318 +1
C 4.71684034 +1 -4.82306070 +1 4.68996102 +1
I 6.49792409 +1 -6.44177140 +1 7.24991673 +1
H 7.50920566 +1 0.33762960 +1 3.32400982 +1
H 8.99045255 +1 -0.63215211 +1 3.33845200 +1
H 9.00111825 +1 1.01173956 +1 4.00316663 +1
H -1.13541222 +1 -3.82553858 +1 7.77896625 +1
H 0.40431364 +1 -4.60342075 +1 7.38690294 +1
H 0.39350345 +1 -3.00521024 +1 8.15810235 +1
H 3.58080554 +1 1.77002602 +1 7.24410340 +1
H 5.08688777 +1 2.53562437 +1 7.79433717 +1
H 3.53020568 +1 3.35028785 +1 8.05570380 +1
H 4.30085494 +1 -5.52327992 +1 3.95910958 +1
H 5.78228188 +1 -4.69317224 +1 4.48968928 +1
H 4.21611630 +1 -3.86131385 +1 4.57779071 +1
Tv -8.50877774 +1 5.86855612 +1 1.59346023 +1
Tv -7.02944924 +1 -8.69099930 +1 -4.80555230 +1
Tv -1.47014720 +1 -5.20968996 +1 11.27519670 +1