SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 12:57:32 2021
No. of days remaining = 364
Empirical Formula: C40 H32 Au2 S32 I4 = 110 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(bis(Ethylenedithio)-tetrathiafulvalene) di-iodo-gold(i) (DECCUJ02)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 207.78350 KCAL/MOL = 869.36617 KJ/MOL
H.o.F. per unit cell = 103.89175 KCAL, for 2 unit cells, unit cell = C20 H16 Au1 S16 I2
TOTAL ENERGY = -13269.71402 EV
ELECTRONIC ENERGY = -29282128.49154 EV
CORE-CORE REPULSION = 29268858.77752 EV
VOLUME OF UNIT CELL = 1204.967 CUBIC ANGSTROMS
DENSITY = 1.681 GRAMS/CC
A = 20.416 ANGSTROMS
B = 10.320 ANGSTROMS
C = 6.947 ANGSTROMS
ALPHA = 122.983 DEGREES
BETA = 101.063 DEGREES
GAMMA = 84.647 DEGREES
VOLUME OF CLUSTER = 2409.93378 ANGSTROMS**3 = 1451.295 CM**3/MOLE
GRADIENT NORM = 13.89671 = 1.32500 PER ATOM
NO. OF FILLED LEVELS = 217
IONIZATION POTENTIAL = 7.561575 EV
HOMO LUMO ENERGIES (EV) = -7.562 -3.532
MOLECULAR WEIGHT = 2440.1638
Pressure required to constrain translation vectors
Tv( 111) Pressure: 0.07 GPa
Tv( 112) Pressure: 0.17 GPa
Tv( 113) Pressure: 0.16 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 17 MINUTES AND 12.438 SECONDS
COMPUTATION TIME = 16 MINUTES AND 53.461 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(bis(Ethylenedithio)-tetrathiafulvalene) di-iodo-gold(i) (DECCUJ02)
Au 2.09796921 +1 0.99245633 +1 0.59339566 +1
S -7.04421372 +1 0.48087090 +1 -0.92695732 +1
S -10.78160938 +1 2.81823525 +1 -0.79040274 +1
S -10.04543440 +1 0.15557588 +1 0.25316725 +1
S -5.01222167 +1 3.67523813 +1 -3.09179518 +1
S -4.22153473 +1 0.54140210 +1 -1.82115779 +1
S -13.70865003 +1 2.42240838 +1 -0.43419430 +1
S -12.82743434 +1 -0.75079427 +1 0.67363116 +1
C -8.26955549 +1 1.74057575 +1 -1.08657568 +1
C -9.50897432 +1 1.60847214 +1 -0.60001903 +1
C -6.05709506 +1 2.57285013 +1 -2.24324640 +1
C -5.75552078 +1 1.36082396 +1 -1.75158565 +1
C -12.10354180 +1 1.76533514 +1 -0.26092792 +1
C -11.77243486 +1 0.54788427 +1 0.19867063 +1
C -3.39969750 +1 2.81548356 +1 -3.22101103 +1
C -3.04649902 +1 1.92507684 +1 -2.05412142 +1
C -14.75418047 +1 0.91940063 +1 -0.49335753 +1
C -14.50280101 +1 -0.02441393 +1 0.65745213 +1
H -2.64544027 +1 3.62820508 +1 -3.34060953 +1
H -3.35319986 +1 2.25424565 +1 -4.17402073 +1
H -2.05621131 +1 1.44086102 +1 -2.22351042 +1
H -2.93499606 +1 2.49902562 +1 -1.11339874 +1
H -14.63923036 +1 0.41403784 +1 -1.47346683 +1
H -15.80878927 +1 1.28411184 +1 -0.47498623 +1
H -14.71486506 +1 0.45253059 +1 1.63461975 +1
H -15.20037281 +1 -0.89555735 +1 0.60809877 +1
S -7.70465569 +1 3.16174633 +1 -1.96414094 +1
S -6.88542447 +1 -6.93791799 +1 -0.59574134 +1
S -7.56836263 +1 -4.20341120 +1 -1.48899684 +1
S -3.79423708 +1 -6.47239219 +1 -1.54290173 +1
S -4.49226910 +1 -3.76472522 +1 -2.49749332 +1
S -9.66418213 +1 -7.70573460 +1 0.05458599 +1
S -10.46373607 +1 -4.46857278 +1 -0.87351714 +1
S -1.01679100 +1 -6.39518130 +1 -2.54706080 +1
S -1.82355260 +1 -3.18213321 +1 -3.62618133 +1
C -6.31175024 +1 -5.42956483 +1 -1.31325374 +1
C -5.04980266 +1 -5.24729472 +1 -1.72002221 +1
C -8.58844583 +1 -6.45876161 +1 -0.49813969 +1
C -8.88829509 +1 -5.20832462 +1 -0.88570270 +1
C -2.52991029 +1 -5.55806495 +1 -2.36868388 +1
C -2.84038263 +1 -4.32453610 +1 -2.79877332 +1
C -11.34276228 +1 -6.97241727 +1 0.01687768 +1
C -11.56106006 +1 -5.91987544 +1 -1.04154623 +1
C 0.16915911 +1 -5.02428376 +1 -2.77023935 +1
C -0.22493565 +1 -4.04496628 +1 -3.84831831 +1
H -12.02753177 +1 -7.83971100 +1 -0.15779608 +1
H -11.60292966 +1 -6.60053490 +1 1.02646001 +1
H -12.60510138 +1 -5.52896454 +1 -0.99788848 +1
H -11.46641923 +1 -6.33483259 +1 -2.06847322 +1
H 0.35401787 +1 -4.52169317 +1 -1.80277420 +1
H 1.13613513 +1 -5.51719190 +1 -3.02684197 +1
H -0.22705144 +1 -4.52603733 +1 -4.84724139 +1
H 0.53160093 +1 -3.22954521 +1 -3.91758958 +1
I 5.05705743 +1 -4.48887642 +1 3.60013853 +1
I -0.71376877 +1 0.44393071 +1 0.90688560 +1
Au -0.38526574 +1 7.12481733 +1 -2.37399354 +1
S -6.82623846 +1 6.63846168 +1 -4.81842794 +1
S -10.54182565 +1 8.86388501 +1 -4.95742580 +1
S -9.92501345 +1 6.22266494 +1 -3.97268789 +1
S -4.60369833 +1 10.16760213 +1 -6.15035906 +1
S -3.98200469 +1 6.73395653 +1 -5.57077070 +1
S -13.40072892 +1 8.77244398 +1 -4.24170108 +1
S -12.68836638 +1 5.53275550 +1 -3.22499216 +1
C -8.01104502 +1 7.83803712 +1 -5.05005485 +1
C -9.36286981 +1 7.66097428 +1 -4.70023968 +1
C -5.81463468 +1 8.82202557 +1 -5.81664317 +1
C -5.51350118 +1 7.52509886 +1 -5.44152044 +1
C -11.86219849 +1 7.96908465 +1 -4.30293619 +1
C -11.57432539 +1 6.70519159 +1 -3.86085486 +1
C -3.33740883 +1 9.04986189 +1 -6.98469269 +1
C -2.78773723 +1 8.04544902 +1 -6.00425402 +1
C -14.61111519 +1 7.43417528 +1 -3.98011388 +1
C -14.21825383 +1 6.46399812 +1 -2.89511476 +1
H -2.53037214 +1 9.65810851 +1 -7.43230438 +1
H -3.85874801 +1 8.58186190 +1 -7.83961473 +1
H -1.89585834 +1 7.52180627 +1 -6.42127419 +1
H -2.41483127 +1 8.53554804 +1 -5.07979610 +1
H -14.83849410 +1 6.92065047 +1 -4.93647014 +1
H -15.56770059 +1 7.95380954 +1 -3.71272580 +1
H -14.14917250 +1 6.96331380 +1 -1.90556754 +1
H -15.01363676 +1 5.68875377 +1 -2.75249774 +1
S -7.39568011 +1 9.29142992 +1 -5.73662619 +1
S -6.90936198 +1 -0.91152828 +1 -4.64115826 +1
S -7.61868464 +1 1.80242027 +1 -5.57028538 +1
S -3.85268888 +1 -0.49805095 +1 -5.75406473 +1
S -4.59065851 +1 2.17820846 +1 -6.76535946 +1
S -9.57412058 +1 -1.51016787 +1 -3.50677440 +1
S -10.41297096 +1 1.67713699 +1 -4.56273271 +1
S -0.90448671 +1 -0.22487539 +1 -6.31522558 +1
S -1.77193302 +1 3.02554900 +1 -7.21020845 +1
C -6.37652762 +1 0.55338757 +1 -5.46774795 +1
C -5.13801994 +1 0.70999590 +1 -5.94733391 +1
C -8.56164792 +1 -0.35652680 +1 -4.32317247 +1
C -8.87787666 +1 0.87726540 +1 -4.74762856 +1
C -2.55483038 +1 0.52345505 +1 -6.31071703 +1
C -2.86253619 +1 1.74979794 +1 -6.73655645 +1
C -11.22582820 +1 -0.72697874 +1 -3.39113375 +1
C -11.55667870 +1 0.25057576 +1 -4.49119778 +1
C -0.08494911 +1 1.36110061 +1 -5.68746374 +1
C -0.09600073 +1 2.41423299 +1 -6.76534184 +1
H -11.95089899 +1 -1.57787518 +1 -3.39951893 +1
H -11.34081912 +1 -0.26274835 +1 -2.39234747 +1
H -12.57439324 +1 0.67942908 +1 -4.33644499 +1
H -11.60942178 +1 -0.24149969 +1 -5.48224740 +1
H -0.62741434 +1 1.66766042 +1 -4.77455302 +1
H 0.94603587 +1 1.13713253 +1 -5.35866932 +1
H 0.41345494 +1 2.05355626 +1 -7.67962213 +1
H 0.47060911 +1 3.31627744 +1 -6.44148018 +1
I 4.81531744 +1 1.59173238 +1 0.22600021 +1
I -3.20277149 +1 6.67318326 +1 -2.11489471 +1
Tv 19.02760950 +1 3.67281645 +1 6.42399682 +1
Tv 4.15493610 +1 -8.30799174 +1 -4.49705951 +1
Tv -2.79625487 +1 11.73252427 +1 -6.89908255 +1