SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 18:55:38 2021
No. of days remaining = 364
Empirical Formula: C12 H36 Ga4 I12 As4 = 68 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(Iodo)-trimethylarsane-gallium(iii) (TINJAC)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -288.04445 KCAL/MOL = -1205.17800 KJ/MOL
H.o.F. per unit cell = -72.01111 KCAL, for 4 unit cells, unit cell = C3 H9 Ga1 I3 As1
TOTAL ENERGY = -5409.80010 EV
ELECTRONIC ENERGY = -13193583.45986 EV
CORE-CORE REPULSION = 13188173.65976 EV
VOLUME OF UNIT CELL = 621.080 CUBIC ANGSTROMS
DENSITY = 3.050 GRAMS/CC
A = 11.500 ANGSTROMS
B = 7.002 ANGSTROMS
C = 8.462 ANGSTROMS
ALPHA = 65.763 DEGREES
BETA = 90.870 DEGREES
GAMMA = 91.448 DEGREES
VOLUME OF CLUSTER = 1242.15924 ANGSTROMS**3 = 748.045 CM**3/MOLE
GRADIENT NORM = 10.43585 = 1.26553 PER ATOM
NO. OF FILLED LEVELS = 100
IONIZATION POTENTIAL = 9.395116 EV
HOMO LUMO ENERGIES (EV) = -9.395 -1.526
MOLECULAR WEIGHT = 2281.8968
Pressure required to constrain translation vectors
Tv( 69) Pressure: -0.13 GPa
Tv( 70) Pressure: -0.02 GPa
Tv( 71) Pressure: 0.24 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 7 MINUTES AND 28.602 SECONDS
COMPUTATION TIME = 7 MINUTES AND 20.195 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(Iodo)-trimethylarsane-gallium(iii) (TINJAC)
Ga -0.27644638 +1 -0.23971653 +1 -0.05424452 +1
I 1.54284584 +1 -1.78595058 +1 -1.02522924 +1
I 0.24070770 +1 2.04739204 +1 -1.13488120 +1
As -2.57716106 +1 -0.95706353 +1 -0.43923625 +1
C -2.59669777 +1 -2.58200247 +1 -1.40100702 +1
H -3.60399727 +1 -2.90004181 +1 -1.74769950 +1
H -2.22501314 +1 -3.45517071 +1 -0.82112563 +1
H -1.97957339 +1 -2.57298852 +1 -2.32614872 +1
C -3.45655121 +1 0.38851791 +1 -1.44150437 +1
H -2.97010742 +1 0.61776156 +1 -2.41342783 +1
H -3.49021793 +1 1.37564570 +1 -0.92448073 +1
H -4.51496448 +1 0.17369884 +1 -1.69326353 +1
I 0.31284233 +1 0.01291584 +1 2.43785130 +1
C -3.46674557 +1 -1.20076050 +1 1.21678146 +1
H -3.00718145 +1 -1.97465976 +1 1.86894786 +1
H -3.47944809 +1 -0.29042025 +1 1.86099888 +1
H -4.53279756 +1 -1.49216631 +1 1.12967005 +1
Ga -0.16704702 +1 1.82646987 +1 -5.64028795 +1
I -1.99743591 +1 3.34662896 +1 -4.64378139 +1
I -0.79494259 +1 1.57140929 +1 -8.12281343 +1
As 2.12457059 +1 2.58085314 +1 -5.26069710 +1
C 2.10150348 +1 4.20829765 +1 -4.30076357 +1
H 3.09901651 +1 4.56199885 +1 -3.96081706 +1
H 1.49199124 +1 4.17967069 +1 -3.37109352 +1
H 1.69506872 +1 5.06666182 +1 -4.88001045 +1
C 3.00819454 +1 2.83160458 +1 -6.91931099 +1
H 2.51262686 +1 3.56410330 +1 -7.59255620 +1
H 3.06943861 +1 1.90654994 +1 -7.53922438 +1
H 4.05746270 +1 3.18101656 +1 -6.83824372 +1
I -0.64627021 +1 -0.47255030 +1 -4.56831253 +1
C 3.03323666 +1 1.25327002 +1 -4.25841932 +1
H 2.52774193 +1 0.97832923 +1 -3.30664527 +1
H 3.12912643 +1 0.28280196 +1 -4.79911707 +1
H 4.07152479 +1 1.50993677 +1 -3.96680529 +1
Ga 4.09090341 +1 -4.83342579 +1 -3.01101151 +1
I 5.91685240 +1 -6.37480319 +1 -3.98311148 +1
I 4.59539824 +1 -2.54452055 +1 -4.08949204 +1
As 1.79921927 +1 -5.58206327 +1 -3.39867649 +1
C 1.81496938 +1 -7.21430069 +1 -4.35179640 +1
H 0.81722101 +1 -7.55799708 +1 -4.70115810 +1
H 2.20388949 +1 -8.07473377 +1 -3.76358568 +1
H 2.43582418 +1 -7.19649565 +1 -5.27392898 +1
C 0.88759090 +1 -4.25334216 +1 -4.39533384 +1
H 1.39747583 +1 -3.95779668 +1 -5.33782715 +1
H 0.77402256 +1 -3.29294103 +1 -3.84151464 +1
H -0.14442700 +1 -4.51906538 +1 -4.69961572 +1
I 4.69233469 +1 -4.59690613 +1 -0.52024436 +1
C 0.90873077 +1 -5.82684842 +1 -1.74227484 +1
H 1.38678817 +1 -6.57464089 +1 -1.07369743 +1
H 0.86526106 +1 -4.90626766 +1 -1.11522099 +1
H -0.14813685 +1 -6.14918732 +1 -1.83059970 +1
Ga 4.20398943 +1 -2.76616993 +1 -8.60338640 +1
I 2.37485780 +1 -1.23062870 +1 -7.62902380 +1
I 3.57864537 +1 -3.04793077 +1 -11.08227328 +1
As 6.49760153 +1 -2.02204393 +1 -8.22378010 +1
C 6.49015409 +1 -0.39663014 +1 -7.26157462 +1
H 7.49340669 +1 -0.05092601 +1 -6.92817234 +1
H 5.88453010 +1 -0.42186706 +1 -6.32958445 +1
H 6.08598577 +1 0.46521965 +1 -7.83649621 +1
C 7.39837344 +1 -1.77013510 +1 -9.87227254 +1
H 6.92482389 +1 -1.02204440 +1 -10.54311941 +1
H 7.44954736 +1 -2.68863497 +1 -10.50227483 +1
H 8.45348717 +1 -1.44176914 +1 -9.77243465 +1
I 3.69259911 +1 -5.04862197 +1 -7.50724192 +1
C 7.39151278 +1 -3.35834106 +1 -7.22310741 +1
H 6.90471251 +1 -3.60029831 +1 -6.25369076 +1
H 7.44285960 +1 -4.34149792 +1 -7.74593742 +1
H 8.44515917 +1 -3.12866684 +1 -6.96538348 +1
Tv 0.34762376 +1 -5.64351739 +1 10.01342302 +1
Tv 8.72109180 +1 -9.22722029 +1 -5.90949812 +1
Tv 8.18776715 +1 2.01573043 +1 0.70433170 +1