SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 04:15:15 2021
No. of days remaining = 364
Empirical Formula: As54 = 54 atoms
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic (As) (ICSD 16516) hexagonal
h=0 hr=element
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1399.49575 KCAL/MOL = -5855.49022 KJ/MOL
H.o.F. per unit cell = -25.91659 KCAL, for 54 unit cells, unit cell = As1
TOTAL ENERGY = -7002.42202 EV
ELECTRONIC ENERGY = -16801364.81051 EV
CORE-CORE REPULSION = 16794362.38849 EV
VOLUME OF UNIT CELL = 138.814 CUBIC ANGSTROMS
DENSITY = 5.377 GRAMS/CC
A = 10.344 ANGSTROMS
B = 3.939 ANGSTROMS
C = 3.935 ANGSTROMS
ALPHA = 120.037 DEGREES
BETA = 90.320 DEGREES
GAMMA = 89.641 DEGREES
VOLUME OF CLUSTER = 1249.32989 ANGSTROMS**3 = 752.364 CM**3/MOLE
GRADIENT NORM = 3.57933 = 0.48708 PER ATOM
NO. OF FILLED LEVELS = 135
IONIZATION POTENTIAL = 6.229238 EV
HOMO LUMO ENERGIES (EV) = -6.229 -1.911
MOLECULAR WEIGHT = 4045.7664
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.01 GPa
Tv( 56) Pressure: 0.01 GPa
Tv( 57) Pressure: 0.04 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 1 MINUTE AND 52.026 SECONDS
COMPUTATION TIME = 1 MINUTE AND 51.089 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic (As) (ICSD 16516) hexagonal
h=0 hr=element
As -0.07168592 +1 -0.66903324 +1 0.24284992 +1
As -4.71299454 +1 -0.16349706 +1 -0.63454748 +1
As -6.99799121 +1 -0.76253429 +1 -1.64976653 +1
As -1.26827265 +1 -1.79670836 +1 -1.69925074 +1
As -3.52484725 +1 -2.41377911 +1 -0.64951946 +1
As 2.20913036 +1 -1.85178789 +1 0.21825302 +1
As 0.00209335 +1 -0.66278801 +1 4.18003128 +1
As -4.64402034 +1 -0.16038478 +1 3.30465415 +1
As -6.93152831 +1 -0.76575242 +1 2.28907384 +1
As -1.20111533 +1 -1.80131745 +1 2.24644712 +1
As -3.45669769 +1 -2.41139342 +1 3.29032991 +1
As 2.28046157 +1 -1.85257021 +1 4.16231299 +1
As 0.06545534 +1 -0.65675001 +1 8.11931978 +1
As -4.57565559 +1 -0.15748754 +1 7.24220786 +1
As -6.85852479 +1 -0.75916777 +1 6.22675221 +1
As -1.13020155 +1 -1.79353490 +1 6.18212160 +1
As -3.38637929 +1 -2.40763647 +1 7.22847482 +1
As 2.34805602 +1 -1.84735130 +1 8.09514057 +1
As -0.12987326 +1 2.73847769 +1 -1.72535566 +1
As -4.77486235 +1 3.24168838 +1 -2.60382662 +1
As -7.05765464 +1 2.64371565 +1 -3.61917194 +1
As -1.32401856 +1 1.60897225 +1 -3.66747303 +1
As -3.58080476 +1 0.99413188 +1 -2.62145773 +1
As 2.15129911 +1 1.55367142 +1 -1.75009964 +1
As -0.05623276 +1 2.74210241 +1 2.21192735 +1
As -4.70267428 +1 3.24504114 +1 1.33437927 +1
As -6.98847781 +1 2.64049406 +1 0.31993626 +1
As -1.25753250 +1 1.60416923 +1 0.27690247 +1
As -3.51327897 +1 0.99505412 +1 1.31722042 +1
As 2.22292006 +1 1.55329929 +1 2.19022680 +1
As 0.00745165 +1 2.75075125 +1 6.15273788 +1
As -4.63510440 +1 3.24519284 +1 5.27222552 +1
As -6.91936315 +1 2.64593474 +1 4.25816113 +1
As -1.18596372 +1 1.61095944 +1 4.21445270 +1
As -3.44227843 +1 0.99743856 +1 5.25457942 +1
As 2.28805543 +1 1.55776615 +1 6.12779913 +1
As -0.18728449 +1 6.14350562 +1 -3.69339946 +1
As -4.83235503 +1 6.64814687 +1 -4.57292304 +1
As -7.11568195 +1 6.04819253 +1 -5.58903079 +1
As -1.38411856 +1 5.01599726 +1 -5.63456018 +1
As -3.64208147 +1 4.39823674 +1 -4.59010517 +1
As 2.09152288 +1 4.96036408 +1 -3.71898387 +1
As -0.11698258 +1 6.14833967 +1 0.24142224 +1
As -4.76002579 +1 6.64997930 +1 -0.63394209 +1
As -7.04578007 +1 6.04487298 +1 -1.64925146 +1
As -1.31852330 +1 5.01012895 +1 -1.69280647 +1
As -3.57314388 +1 4.39927530 +1 -0.65387687 +1
As 2.16267276 +1 4.95899854 +1 0.22058211 +1
As -0.05181500 +1 6.15478398 +1 4.18179428 +1
As -4.69454935 +1 6.65123667 +1 3.30182700 +1
As -6.97776599 +1 6.05078868 +1 2.28771924 +1
As -1.24531637 +1 5.01536980 +1 2.24408610 +1
As -3.50218114 +1 4.40273008 +1 3.28512786 +1
As 2.22950622 +1 4.96455006 +1 4.15789726 +1
Tv 10.34290470 +1 0.04618518 +1 -0.10654437 +1
Tv 0.19580063 +1 0.00581418 +1 11.81687406 +1
Tv -0.17252947 +1 10.21692196 +1 -5.91246682 +1