SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 04:17:35 2021
No. of days remaining = 364
Empirical Formula: As72 = 72 atoms
MERS=(3,1,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic (As) (ICSD 609832) orthorhombic
h=0 hr=element
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1533.16022 KCAL/MOL = -6414.74236 KJ/MOL
H.o.F. per unit cell = -21.29389 KCAL, for 72 unit cells, unit cell = As1
TOTAL ENERGY = -9322.12963 EV
ELECTRONIC ENERGY = -23152005.30657 EV
CORE-CORE REPULSION = 23142683.17694 EV
VOLUME OF UNIT CELL = 200.790 CUBIC ANGSTROMS
DENSITY = 4.957 GRAMS/CC
A = 5.128 ANGSTROMS
B = 10.200 ANGSTROMS
C = 3.839 ANGSTROMS
ALPHA = 89.388 DEGREES
BETA = 90.000 DEGREES
GAMMA = 90.445 DEGREES
VOLUME OF CLUSTER = 1807.10802 ANGSTROMS**3 = 1088.265 CM**3/MOLE
GRADIENT NORM = 3.81919 = 0.45010 PER ATOM
NO. OF FILLED LEVELS = 180
IONIZATION POTENTIAL = 5.972844 EV
HOMO LUMO ENERGIES (EV) = -5.973 -2.032
MOLECULAR WEIGHT = 5394.3552
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.01 GPa
Tv( 74) Pressure: 0.02 GPa
Tv( 75) Pressure: -0.00 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 4 MINUTES AND 10.397 SECONDS
COMPUTATION TIME = 4 MINUTES AND 8.374 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,1,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic (As) (ICSD 609832) orthorhombic
h=0 hr=element
As 0.17249630 +1 0.42566617 +1 0.68341018 +1
As -2.33416770 +1 0.45522317 +1 0.70959173 +1
As 0.81232552 +1 -0.08082210 +1 3.04762716 +1
As -0.91948597 +1 1.10528323 +1 4.41909960 +1
As -4.51209159 +1 0.23556047 +1 3.49312767 +1
As 2.35431965 +1 -2.27229158 +1 0.41504379 +1
As -3.85592053 +1 2.64613317 +1 3.35762251 +1
As 3.77427424 +1 1.27647684 +1 1.61011485 +1
As -1.87919473 +1 -2.63299700 +1 -2.88844328 +1
As -4.38528547 +1 -2.59773966 +1 -2.85217499 +1
As -1.23849394 +1 -3.13779537 +1 -0.52389864 +1
As -2.98029143 +1 -1.95672571 +1 0.84223356 +1
As -6.56763127 +1 -2.81475019 +1 -0.08025514 +1
As 0.29973146 +1 -5.32474852 +1 -3.15396800 +1
As -5.92330196 +1 -0.40066819 +1 -0.20653111 +1
As 1.70920856 +1 -1.77090128 +1 -1.94870451 +1
As -3.93115408 +1 -5.68715784 +1 -6.44851863 +1
As -6.43817675 +1 -5.65353517 +1 -6.41598231 +1
As -3.29517461 +1 -6.19001274 +1 -4.08188107 +1
As -5.03952094 +1 -5.00906097 +1 -2.71941239 +1
As -8.63639639 +1 -5.86888443 +1 -3.63841079 +1
As -1.76968967 +1 -8.38800814 +1 -6.72105494 +1
As -7.99085170 +1 -3.45678809 +1 -3.76835023 +1
As -0.35589977 +1 -4.82036870 +1 -5.51498697 +1
As 0.17272545 +1 3.33952297 +1 -1.81465049 +1
As -2.33394523 +1 3.37002697 +1 -1.78742132 +1
As 0.82363619 +1 2.83684794 +1 0.54761308 +1
As -0.91354996 +1 4.01690423 +1 1.92085988 +1
As -4.50632064 +1 3.14890014 +1 0.99385918 +1
As 2.35955657 +1 0.64076663 +1 -2.08959863 +1
As -3.85166162 +1 5.56001639 +1 0.85206794 +1
As 3.77916410 +1 4.18703727 +1 -0.89175162 +1
As -1.88028024 +1 0.28058520 +1 -5.38517263 +1
As -4.38675742 +1 0.31677342 +1 -5.35025739 +1
As -1.23382818 +1 -0.21945667 +1 -3.02144293 +1
As -2.97862478 +1 0.95573522 +1 -1.65497119 +1
As -6.56216617 +1 0.10171087 +1 -2.57267335 +1
As 0.30428308 +1 -2.41140868 +1 -5.65766715 +1
As -5.91756210 +1 2.51536162 +1 -2.71306557 +1
As 1.71371382 +1 1.14281625 +1 -4.45382664 +1
As -3.93096375 +1 -2.77195642 +1 -8.94542867 +1
As -6.43839260 +1 -2.74041795 +1 -8.91381756 +1
As -3.28852335 +1 -3.27223517 +1 -6.58019495 +1
As -5.03425597 +1 -2.09678214 +1 -5.21534005 +1
As -8.62937182 +1 -2.95482611 +1 -6.13374724 +1
As -1.76350027 +1 -5.47670987 +1 -9.22336150 +1
As -7.98537819 +1 -0.54232378 +1 -6.27386854 +1
As -0.35180814 +1 -1.90815873 +1 -8.01904701 +1
As 0.17571446 +1 6.25044222 +1 -4.31546395 +1
As -2.33054346 +1 6.28259421 +1 -4.29044166 +1
As 0.82436491 +1 5.75011510 +1 -1.95273296 +1
As -0.90988208 +1 6.93095855 +1 -0.57839398 +1
As -4.50839028 +1 6.06316457 +1 -1.50920154 +1
As 2.35750155 +1 3.55648840 +1 -4.59164374 +1
As -3.84538383 +1 8.47240370 +1 -1.64259848 +1
As 3.78336693 +1 7.10546635 +1 -3.39149248 +1
As -1.87522967 +1 3.19292111 +1 -7.88535645 +1
As -4.38139349 +1 3.22989663 +1 -7.85305250 +1
As -1.22777831 +1 2.69208760 +1 -5.52089182 +1
As -2.97087901 +1 3.86906692 +1 -4.15407694 +1
As -6.56352349 +1 3.01238448 +1 -5.07823265 +1
As 0.30364608 +1 0.50283243 +1 -8.15744442 +1
As -5.91175790 +1 5.42345678 +1 -5.21379165 +1
As 1.72041793 +1 4.05648227 +1 -6.95869652 +1
As -3.93166800 +1 0.13999553 +1 -11.44559072 +1
As -6.43849407 +1 0.17547421 +1 -11.41519220 +1
As -3.28489181 +1 -0.35879399 +1 -9.08070962 +1
As -5.03003408 +1 0.81775756 +1 -7.71552650 +1
As -8.63156524 +1 -0.04317641 +1 -8.63770334 +1
As -1.76525484 +1 -2.56395044 +1 -11.72130824 +1
As -7.97914689 +1 2.36694057 +1 -8.77356303 +1
As -0.34295914 +1 1.00683569 +1 -10.52105391 +1
Tv -6.17663338 +1 -9.16777340 +1 -10.69939787 +1
Tv 9.37258073 +1 -2.54855357 +1 -3.11311815 +1
Tv 0.01927291 +1 8.74061690 +1 -7.50040751 +1