SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:31:40 2021
No. of days remaining = 364
Empirical Formula: C16 H64 N16 Te4 I4 In4 = 108 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(mu-2-Tellurido)-tetrakis(1,2-diaminoethane-N,N')-di-indium(iii) bis(iodide) BOKLET)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -192.59111 KCAL/MOL = -805.80119 KJ/MOL
H.o.F. per unit cell = -48.14778 KCAL, for 4 unit cells, unit cell = C4 H16 N4 Te1 I1 In1
TOTAL ENERGY = -7960.93472 EV
ELECTRONIC ENERGY = -19096427.73564 EV
CORE-CORE REPULSION = 19088466.80092 EV
VOLUME OF UNIT CELL = 1253.551 CUBIC ANGSTROMS
DENSITY = 2.594 GRAMS/CC
A = 7.587 ANGSTROMS
B = 10.657 ANGSTROMS
C = 15.551 ANGSTROMS
ALPHA = 89.504 DEGREES
BETA = 85.605 DEGREES
GAMMA = 89.810 DEGREES
GRADIENT NORM = 16.42118 = 1.58013 PER ATOM
NO. OF FILLED LEVELS = 136
IONIZATION POTENTIAL = 8.476126 EV
HOMO LUMO ENERGIES (EV) = -8.476 0.254
MOLECULAR WEIGHT = 1958.0868
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.01 GPa
Tv( 110) Pressure: -0.13 GPa
Tv( 111) Pressure: 0.27 GPa
SCF CALCULATIONS = 50
WALL-CLOCK TIME = 9 MINUTES AND 50.691 SECONDS
COMPUTATION TIME = 9 MINUTES AND 39.270 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(mu-2-Tellurido)-tetrakis(1,2-diaminoethane-N,N')-di-indium(iii) bis(iodide) BOKLET)
Te -0.17165518 +1 0.04825663 +1 0.17167728 +1
I 1.17636756 +1 -4.62383824 +1 -3.09334372 +1
I -2.16550091 +1 -1.82427319 +1 -6.49228172 +1
I -3.09032794 +1 -0.36885978 +1 4.53804871 +1
I -4.48708219 +1 1.78831836 +1 -0.21669697 +1
In 1.62838246 +1 -1.41861989 +1 1.95655102 +1
N 3.65676124 +1 -1.00098436 +1 0.75750639 +1
H 3.61212825 +1 -0.02441310 +1 0.44908455 +1
H 4.47230503 +1 -1.07888400 +1 1.36538805 +1
N 1.93228672 +1 -3.21757997 +1 0.42196281 +1
H 1.63705206 +1 -4.09663958 +1 0.85377211 +1
H 1.31871778 +1 -3.07699882 +1 -0.38526427 +1
N 0.29689598 +1 -2.70156870 +1 3.14977648 +1
H -0.41644300 +1 -2.17532154 +1 3.62918377 +1
H -0.46721358 +1 -4.25830799 +1 2.14214588 +1
N 3.10863789 +1 -2.18786220 +1 3.72119418 +1
H 3.76067622 +1 -2.89311085 +1 3.38672090 +1
H 3.66956431 +1 -1.43756557 +1 4.12373742 +1
C 3.83754400 +1 -1.90730958 +1 -0.41824072 +1
H 4.90047964 +1 -1.94412463 +1 -0.74203296 +1
H 3.24588858 +1 -1.50638459 +1 -1.27114628 +1
C 3.35315055 +1 -3.32084233 +1 -0.03152407 +1
H 3.47028226 +1 -4.02442017 +1 -0.88245647 +1
H 3.97483166 +1 -3.74751114 +1 0.78824154 +1
C 1.05643076 +1 -3.53007034 +1 4.08340476 +1
H 1.47736880 +1 -4.39639119 +1 3.52284942 +1
H 0.39184491 +1 -3.95486849 +1 4.86537028 +1
C 2.21788014 +1 -2.76557337 +1 4.77840147 +1
H 1.79299538 +1 -1.93357601 +1 5.37947317 +1
H 2.76684694 +1 -3.44123808 +1 5.46022539 +1
Te 2.08660099 +1 1.33248019 +1 3.00706455 +1
In 0.29547342 +1 2.79691617 +1 1.20963647 +1
N -1.75982529 +1 2.38000733 +1 2.37386484 +1
H -1.72359409 +1 1.40707913 +1 2.69745208 +1
H -2.56354898 +1 2.45061955 +1 1.75073871 +1
N -0.04120463 +1 4.60749254 +1 2.71807156 +1
H 0.25836009 +1 5.48462614 +1 2.28533725 +1
H 0.55553440 +1 4.47709346 +1 3.53975569 +1
N 1.66301788 +1 4.05266810 +1 0.02815291 +1
H 2.37693778 +1 3.51236052 +1 -0.43352823 +1
H 2.38262109 +1 5.63228095 +1 1.04387230 +1
N -1.15642921 +1 3.61685161 +1 -0.56143992 +1
H -1.77599325 +1 4.35191195 +1 -0.22825674 +1
H -1.75148518 +1 2.89270258 +1 -0.96251297 +1
C -1.95658794 +1 3.29904392 +1 3.53742818 +1
H -3.02224609 +1 3.33463257 +1 3.85140489 +1
H -1.36902913 +1 2.91253140 +1 4.40054749 +1
C -1.47274208 +1 4.70887719 +1 3.13842576 +1
H -1.61233760 +1 5.42574078 +1 3.97481046 +1
H -2.07784314 +1 5.11580935 +1 2.29662386 +1
C 0.93903343 +1 4.88976997 +1 -0.92568023 +1
H 0.54154050 +1 5.77855145 +1 -0.38259479 +1
H 1.62402123 +1 5.27951913 +1 -1.70871801 +1
C -0.24075602 +1 4.15330337 +1 -1.61912036 +1
H 0.16221406 +1 3.30160069 +1 -2.20754018 +1
H -0.76384690 +1 4.83845650 +1 -2.31210331 +1
Te -9.40441140 +1 3.50609224 +1 0.56310920 +1
In -8.76185816 +1 2.36591167 +1 3.18322418 +1
N -10.98503493 +1 2.15194296 +1 4.06363895 +1
H -11.56719819 +1 1.79349144 +1 3.29758239 +1
H -11.03616276 +1 1.46666267 +1 4.81580803 +1
N -9.24689408 +1 4.36541318 +1 4.38841734 +1
H -8.41998694 +1 4.65670823 +1 4.91482579 +1
H -9.43981500 +1 5.11608961 +1 3.71839511 +1
N -6.61575174 +1 2.79558395 +1 3.40073510 +1
H -6.07874997 +1 2.45907978 +1 2.61713279 +1
H -6.22035844 +1 4.71071969 +1 3.85712141 +1
N -8.12393161 +1 0.90689793 +1 5.01392724 +1
H -8.47104446 +1 1.24143005 +1 5.90953635 +1
H -8.48654944 +1 -0.03946046 +1 4.89462917 +1
C -11.52678868 +1 3.45886079 +1 4.54878460 +1
H -12.41168643 +1 3.31510232 +1 5.20549640 +1
H -11.85884914 +1 4.05602963 +1 3.66867582 +1
C -10.40778231 +1 4.19556838 +1 5.31475747 +1
H -10.77248285 +1 5.16617535 +1 5.71042966 +1
H -10.08625475 +1 3.61441384 +1 6.20941738 +1
C -6.08808384 +1 2.27782925 +1 4.66062737 +1
H -6.36333997 +1 2.98614753 +1 5.47536620 +1
H -4.97812934 +1 2.23887957 +1 4.63665001 +1
C -6.62614576 +1 0.86487589 +1 5.01997240 +1
H -6.28615413 +1 0.14285382 +1 4.24755120 +1
H -6.22432982 +1 0.54206831 +1 5.99852669 +1
Te -9.49863894 +1 -0.13346845 +1 1.74075119 +1
In -10.13774988 +1 1.00631789 +1 -0.87982476 +1
N -7.90027931 +1 1.22438580 +1 -1.73476356 +1
H -7.32230223 +1 1.54488652 +1 -0.94935486 +1
H -7.83853383 +1 1.94249613 +1 -2.45511938 +1
N -9.63055183 +1 -0.99351203 +1 -2.06651839 +1
H -10.46221014 +1 -1.31152994 +1 -2.57014698 +1
H -9.39880194 +1 -1.73484276 +1 -1.39846685 +1
N -12.28445000 +1 0.57952755 +1 -1.09277765 +1
H -12.81799346 +1 0.92445246 +1 -0.31053021 +1
H -12.68082014 +1 -1.33813398 +1 -1.55120886 +1
N -10.77246595 +1 2.44388856 +1 -2.72969020 +1
H -10.42308840 +1 2.09635285 +1 -3.61948570 +1
H -10.40926538 +1 3.39145728 +1 -2.62302460 +1
C -7.36328510 +1 -0.06225563 +1 -2.27603497 +1
H -6.50718124 +1 0.11148376 +1 -2.96309251 +1
H -6.99014811 +1 -0.67891512 +1 -1.42736662 +1
C -8.49803909 +1 -0.79608882 +1 -3.02214325 +1
H -8.13396152 +1 -1.75623505 +1 -3.44396326 +1
H -8.85085784 +1 -0.20669526 +1 -3.89913823 +1
C -12.81705849 +1 1.08515862 +1 -2.35539902 +1
H -12.55714775 +1 0.36279108 +1 -3.16263502 +1
H -13.92670099 +1 1.13477021 +1 -2.32201017 +1
C -12.27049724 +1 2.48769759 +1 -2.74240068 +1
H -12.61233254 +1 3.22772075 +1 -1.98841465 +1
H -12.66814214 +1 2.78859702 +1 -3.73005143 +1
Tv 3.77790862 +1 6.36221463 +1 1.67530057 +1
Tv 4.75822600 +1 -4.93225688 +1 8.16118915 +1
Tv 12.19334846 +1 -3.44541049 +1 -9.01545232 +1