SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:34:02 2021
No. of days remaining = 364
Empirical Formula: Au36 Br36 = 72 atoms
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gold(i) bromide (AuBr) (ICSD 200287)
h=-3.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -62.27855 KCAL/MOL = -260.57346 KJ/MOL
H.o.F. per unit cell = -1.72996 KCAL, for 36 unit cells, unit cell = Au1 Br1
TOTAL ENERGY = -32700.85151 EV
ELECTRONIC ENERGY = -58007980.14224 EV
CORE-CORE REPULSION = 57975279.29072 EV
VOLUME OF UNIT CELL = 329.116 CUBIC ANGSTROMS
DENSITY = 5.588 GRAMS/CC
A = 15.835 ANGSTROMS
B = 4.943 ANGSTROMS
C = 4.207 ANGSTROMS
ALPHA = 89.941 DEGREES
BETA = 92.033 DEGREES
GAMMA = 90.005 DEGREES
VOLUME OF CLUSTER = 2962.04608 ANGSTROMS**3 = 1783.785 CM**3/MOLE
GRADIENT NORM = 26.68994 = 3.14544 PER ATOM
NO. OF FILLED LEVELS = 324
IONIZATION POTENTIAL = 8.652466 EV
HOMO LUMO ENERGIES (EV) = -8.652 -1.670
MOLECULAR WEIGHT = 9967.3380
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.18 GPa
Tv( 74) Pressure: 0.55 GPa
Tv( 75) Pressure: 0.29 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 23 MINUTES AND 33.672 SECONDS
COMPUTATION TIME = 23 MINUTES AND 24.128 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gold(i) bromide (AuBr) (ICSD 200287)
h=-3.3 hr=crc
Au 1.02739910 +1 -0.37419325 +1 0.70915175 +1
Au -6.95268157 +1 -0.66185608 +1 0.10967597 +1
Au -6.32733417 +1 -3.83825321 +1 0.31734783 +1
Au 1.64206467 +1 0.05496558 +1 -2.44222526 +1
Br 3.21213203 +1 0.24739647 +1 -0.44740233 +1
Br -8.52348192 +1 -2.66495966 +1 -0.19885861 +1
Br -1.15113539 +1 -0.98854690 +1 1.87799628 +1
Br -5.36622112 +1 1.32536846 +1 0.42929979 +1
Au 1.18575921 +1 3.36981265 +1 -3.69391772 +1
Au -7.15594857 +1 3.97618701 +1 -3.34650931 +1
Au -6.62574039 +1 0.77824437 +1 -3.13362217 +1
Au 1.68730616 +1 3.78309963 +1 -6.86939610 +1
Br 3.32300032 +1 4.00261418 +1 -4.89387282 +1
Br -8.78122621 +1 1.96500103 +1 -3.63675483 +1
Br -1.03109629 +1 2.70041973 +1 -2.51119975 +1
Br -5.62832459 +1 5.96526933 +1 -3.06186874 +1
Au 0.65885251 +1 6.68409366 +1 -5.06603747 +1
Au -6.92746619 +1 5.49401255 +1 -6.62038939 +1
Au -6.19235593 +1 2.35396519 +1 -6.36876305 +1
Au 1.32744171 +1 7.11864459 +1 -8.20653507 +1
Br 2.85816913 +1 7.35173575 +1 -6.22550198 +1
Br -8.44647836 +1 3.50186740 +1 -6.91095563 +1
Br -1.45850917 +1 6.06035196 +1 -3.89118680 +1
Br -5.29121086 +1 7.51450406 +1 -6.34919766 +1
Au 2.02346669 +1 -3.27323978 +1 -1.21413655 +1
Au -5.89434348 +1 -2.37304766 +1 -2.89587640 +1
Au -5.33870857 +1 -5.57102586 +1 -2.69420459 +1
Au 2.74119600 +1 -2.81178025 +1 -4.35473881 +1
Br 4.26689620 +1 -2.63639845 +1 -2.35995859 +1
Br -7.51321833 +1 -4.37725016 +1 -3.22633840 +1
Br -0.10654290 +1 -3.90294850 +1 -0.02421828 +1
Br -4.37563892 +1 -0.38872894 +1 -2.60147812 +1
Au 2.20709395 +1 0.47743849 +1 -5.61230798 +1
Au -5.63594171 +1 -0.84375041 +1 -6.16038024 +1
Au -4.88025734 +1 -3.98888898 +1 -5.90683695 +1
Au 2.78960366 +1 0.90525571 +1 -8.78332502 +1
Br 4.37704466 +1 1.09494482 +1 -6.79256748 +1
Br -7.14468534 +1 -2.84406814 +1 -6.43796572 +1
Br 0.06018759 +1 -0.16081079 +1 -4.42589451 +1
Br -4.03441021 +1 1.18775616 +1 -5.84184145 +1
Au 2.37464413 +1 4.22575398 +1 -10.01679341 +1
Au -5.86122896 +1 3.78082561 +1 -9.62250820 +1
Au -5.19963870 +1 0.61411495 +1 -9.38647761 +1
Au 2.87550319 +1 4.63762138 +1 -13.20147593 +1
Br 4.50535410 +1 4.84882602 +1 -11.18804523 +1
Br -7.42208928 +1 1.77689675 +1 -9.90891411 +1
Br 0.14744940 +1 3.57181362 +1 -8.82514565 +1
Br -4.31599696 +1 5.79003199 +1 -9.33638359 +1
Au 3.76861926 +1 -5.70816053 +1 -6.17429843 +1
Au -4.32233474 +1 -7.18468683 +1 -5.69895958 +1
Au -3.57428249 +1 -10.33512891 +1 -5.46381403 +1
Au 4.22215233 +1 -5.31753470 +1 -9.36699381 +1
Br 5.88716852 +1 -5.08962882 +1 -7.37396235 +1
Br -5.82729066 +1 -9.18808201 +1 -5.97530837 +1
Br 1.52273658 +1 -6.32160765 +1 -4.99775198 +1
Br -2.72693612 +1 -5.15050763 +1 -5.36286960 +1
Au 3.22953286 +1 -2.41554483 +1 -7.54702361 +1
Au -4.52900836 +1 -2.55593849 +1 -9.15681386 +1
Au -3.87516058 +1 -5.72908947 +1 -8.92359557 +1
Au 3.86005832 +1 -1.97297319 +1 -10.70355131 +1
Br 5.43548402 +1 -1.80504273 +1 -8.75384374 +1
Br -6.08112008 +1 -4.57046890 +1 -9.44708761 +1
Br 1.11589124 +1 -3.05023967 +1 -6.36662873 +1
Br -2.98595782 +1 -0.55430094 +1 -8.82950443 +1
Au 3.38132218 +1 1.34167282 +1 -11.94947057 +1
Au -4.77494033 +1 2.06662840 +1 -12.61517831 +1
Au -4.20240552 +1 -1.11940077 +1 -12.40872538 +1
Au 3.93063597 +1 1.76272193 +1 -15.12175665 +1
Br 5.53889437 +1 1.97912619 +1 -13.14098970 +1
Br -6.36146470 +1 0.03030217 +1 -12.92500611 +1
Br 1.21266908 +1 0.71308040 +1 -10.77252343 +1
Br -3.24929817 +1 4.03066712 +1 -12.33405873 +1
Tv 14.97313366 +1 3.67730229 +1 3.61107394 +1
Tv -0.19464170 +1 10.78341512 +1 -10.17949350 +1
Tv 3.67831650 +1 -8.24275885 +1 -8.82098933 +1