SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:31:25 2021
No. of days remaining = 365
Empirical Formula: As32 S32 = 64 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Realgar (AsS)
h=-6.7 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -746.75051 KCAL/MOL = -3124.40413 KJ/MOL
H.o.F. per unit cell = -23.33595 KCAL, for 32 unit cells, unit cell = As1 S1
TOTAL ENERGY = -9809.92464 EV
ELECTRONIC ENERGY = -31903547.08680 EV
CORE-CORE REPULSION = 31893737.16215 EV
VOLUME OF UNIT CELL = 677.830 CUBIC ANGSTROMS
DENSITY = 4.193 GRAMS/CC
A = 7.643 ANGSTROMS
B = 6.542 ANGSTROMS
C = 13.754 ANGSTROMS
ALPHA = 90.275 DEGREES
BETA = 90.222 DEGREES
GAMMA = 80.272 DEGREES
VOLUME OF CLUSTER = 1355.65931 ANGSTROMS**3 = 816.397 CM**3/MOLE
GRADIENT NORM = 10.64907 = 1.33113 PER ATOM
NO. OF FILLED LEVELS = 176
IONIZATION POTENTIAL = 6.689784 EV
HOMO LUMO ENERGIES (EV) = -6.690 -2.599
MOLECULAR WEIGHT = 3423.4112
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.12 GPa
Tv( 66) Pressure: 0.35 GPa
Tv( 67) Pressure: 0.25 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 42 MINUTES AND 54.598 SECONDS
COMPUTATION TIME = 42 MINUTES AND 13.115 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Realgar (AsS)
h=-6.7 hr=guess
As -0.64764948 +1 -0.56163845 +1 0.13772538 +1
S -2.96617176 +1 5.74777570 +1 1.69254432 +1
As -3.05292183 +1 6.31593818 +1 -0.55583308 +1
As -3.18902594 +1 8.90313789 +1 -0.28214682 +1
S -0.93924435 +1 9.23930263 +1 -0.47073091 +1
S -2.91748299 +1 9.04402175 +1 2.09137355 +1
S -0.85126240 +1 5.82561978 +1 -0.92709626 +1
As 0.18011275 +1 7.45149823 +1 0.47810475 +1
As -1.40030656 +1 7.34003975 +1 2.61394961 +1
As 1.38881903 +1 4.38850374 +1 5.54093564 +1
S -0.53443039 +1 5.25441644 +1 4.50593463 +1
As 2.94053171 +1 4.10101235 +1 3.43784911 +1
As -0.52000137 +1 4.15253002 +1 2.39631657 +1
S 1.53233987 +1 4.96159107 +1 1.83402486 +1
S 0.20793401 +1 2.07059235 +1 5.51609257 +1
As -0.11111482 +1 1.72914472 +1 3.19293699 +1
S 2.21730821 +1 1.90305029 +1 2.88148545 +1
As -8.50943290 +1 -2.56448190 +1 2.37933500 +1
As -6.95112938 +1 -2.26832059 +1 0.29067861 +1
As -5.04860557 +1 -2.67886472 +1 3.40481151 +1
S -7.06308701 +1 -1.81431182 +1 4.00923181 +1
S -4.99254229 +1 -1.51388506 +1 1.33322288 +1
As -5.56597687 +1 -5.05721311 +1 2.55122277 +1
S -7.88484223 +1 -4.80329518 +1 2.87545873 +1
S -5.88349948 +1 -4.63810872 +1 0.23796879 +1
As -3.85115180 +1 0.65292278 +1 -0.90481137 +1
As -0.44347792 +1 2.02631920 +1 -0.12955876 +1
S -2.68801896 +1 2.40827749 +1 0.05658436 +1
S -0.70428867 +1 2.20187743 +1 -2.50260877 +1
S -2.86152640 +1 -1.00525471 +1 0.48656966 +1
As -2.26714529 +1 0.53854675 +1 -3.03807852 +1
S -0.74728731 +1 -1.09229986 +1 -2.11931523 +1
As 1.13696305 +1 -0.49435991 +1 -6.16084406 +1
S -1.17506394 +1 5.80074852 +1 -4.60238848 +1
As -1.27039098 +1 6.37041445 +1 -6.85098911 +1
As -1.41380743 +1 8.95739033 +1 -6.57637454 +1
S 0.83434119 +1 9.30030920 +1 -6.76645980 +1
S -1.14089137 +1 9.09992081 +1 -4.20393987 +1
S 0.93100609 +1 5.88634045 +1 -7.22348565 +1
As 1.95864486 +1 7.51575008 +1 -5.81803684 +1
As 0.38187541 +1 7.40362369 +1 -3.68005027 +1
As 3.17298330 +1 4.45249579 +1 -0.75380492 +1
S 1.25221753 +1 5.31709116 +1 -1.78548941 +1
As 4.73039609 +1 4.16370756 +1 -2.85081953 +1
As 1.27149758 +1 4.21817043 +1 -3.89821812 +1
S 3.32423179 +1 5.02811795 +1 -4.45379962 +1
S 1.99600798 +1 2.12710272 +1 -0.77739649 +1
As 1.67437778 +1 1.79442108 +1 -3.10131461 +1
S 4.00522819 +1 1.96668365 +1 -3.40704946 +1
As -6.71863685 +1 -2.49204525 +1 -3.92238425 +1
As -5.15973352 +1 -2.19960367 +1 -6.01022694 +1
As -3.25923899 +1 -2.61714575 +1 -2.89392693 +1
S -5.27125285 +1 -1.74028578 +1 -2.29488645 +1
S -3.19947066 +1 -1.45092022 +1 -4.96555518 +1
As -3.78904814 +1 -4.99511015 +1 -3.74214063 +1
S -6.10618885 +1 -4.73299734 +1 -3.42131406 +1
S -4.10541436 +1 -4.57794832 +1 -6.05583209 +1
As -2.06883640 +1 0.71273302 +1 -7.20696229 +1
As 1.33315847 +1 2.09370376 +1 -6.43221630 +1
S -0.91281996 +1 2.47944149 +1 -6.25912204 +1
S 1.07632240 +1 2.25728424 +1 -8.80638951 +1
S -1.07675345 +1 -0.93788192 +1 -5.81087739 +1
As -0.48520916 +1 0.59230558 +1 -9.34010653 +1
S 1.03458078 +1 -1.03322753 +1 -8.41602080 +1
Tv 7.59871625 +1 -0.12288266 +1 0.80825096 +1
Tv 3.56470420 +1 0.11611930 +1 -12.58934719 +1
Tv -0.26189143 +1 -13.75124981 +1 -0.13242595 +1