SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 16:49:35 2021
No. of days remaining = 364
Empirical Formula: H48 O48 Cu4 Br8 = 108 atoms
MERS=(1,1,1) UHF MS=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(II) hexaquo bromate (Cu(H2O)6 BrO3) (ICSD 1402205)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1697.54263 KCAL/MOL = -7102.51837 KJ/MOL
H.o.F. per unit cell = -424.38566 KCAL, for 4 unit cells, unit cell = H12 O12 Cu1 Br2
TOTAL ENERGY = -19268.48591 EV
ELECTRONIC ENERGY = -79469794.34827 EV
CORE-CORE REPULSION = 79450525.86236 EV
VOLUME OF UNIT CELL = 874.645 CUBIC ANGSTROMS
DENSITY = 3.246 GRAMS/CC
A = 9.593 ANGSTROMS
B = 9.589 ANGSTROMS
C = 9.509 ANGSTROMS
ALPHA = 89.902 DEGREES
BETA = 89.633 DEGREES
GAMMA = 89.549 DEGREES
GRADIENT NORM = 15.42978 = 1.48473 PER ATOM
(SZ) = 2.000000
(S**2) = 6.019819
NO. OF ALPHA ELECTRONS = 220
NO. OF BETA ELECTRONS = 216
IONIZATION POTENTIAL = 8.154816 EV
ALPHA SOMO LUMO (EV) = -8.155 1.377
BETA SOMO LUMO (EV) = -8.156 1.388
MOLECULAR WEIGHT = 1709.7664
Pressure required to constrain translation vectors
Tv( 109) Pressure: -0.18 GPa
Tv( 110) Pressure: -0.06 GPa
Tv( 111) Pressure: 0.09 GPa
SCF CALCULATIONS = 294
WALL-CLOCK TIME = 3 HOURS 31 MINUTES AND 55.414 SECONDS
COMPUTATION TIME = 3 HOURS 30 MINUTES AND 28.912 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(II) hexaquo bromate (Cu(H2O)6 BrO3) (ICSD 1402205)
Cu -0.18924048 +1 -0.09968615 +1 0.00537361 +1
O -2.59466496 +1 2.90651438 +1 -0.66119424 +1
O -2.65599970 +1 -2.50985653 +1 1.69301349 +1
O 2.94441089 +1 -2.11816685 +1 -4.33477507 +1
O 2.97387526 +1 -0.76079175 +1 2.33713396 +1
O -0.44120207 +1 3.64737541 +1 0.58370983 +1
O -4.91047875 +1 -3.34960402 +1 0.65469336 +1
O 1.59411572 +1 -0.04082656 +1 -3.51071663 +1
O 0.79255624 +1 -1.24748986 +1 3.67630767 +1
O -1.63899725 +1 5.32088920 +1 -1.03129320 +1
O -2.81216790 +1 -3.02820967 +1 -0.85453014 +1
O 2.85049977 +1 -1.55258878 +1 -1.78789829 +1
O -1.91445126 +1 -1.42767032 +1 -3.28989215 +1
O 2.22645453 +1 -3.17159683 +1 0.68759384 +1
O 2.31823564 +1 2.24454800 +1 -1.68790562 +1
O -3.34180673 +1 1.88121084 +1 4.35722057 +1
O -3.37563464 +1 0.49423857 +1 -2.30597413 +1
O 0.04575716 +1 -3.84840927 +1 -0.56840592 +1
O 4.53711223 +1 3.07365357 +1 -0.56831962 +1
O -2.02645033 +1 -0.21176081 +1 3.54127807 +1
O -1.21244620 +1 1.04485992 +1 -3.68303695 +1
O 1.23807300 +1 -5.55877748 +1 1.02014098 +1
O 2.38331645 +1 2.74171536 +1 0.86482596 +1
O -3.25845723 +1 1.28148700 +1 1.80664249 +1
O -0.58484937 +1 -7.24194729 +1 0.61757623 +1
O -4.03596422 +1 -1.61950468 +1 4.39418975 +1
O -2.32000262 +1 -0.15659524 +1 -0.04377934 +1
O -7.44500476 +1 -1.05517399 +1 -3.27920213 +1
O -6.89209319 +1 -3.61580123 +1 -1.76014814 +1
O -0.06355299 +1 1.49439201 +1 -1.39449922 +1
O -4.99151132 +1 -0.64167747 +1 1.75471685 +1
O -2.37586159 +1 -7.28563912 +1 3.04605541 +1
O -5.73722993 +1 0.86596209 +1 4.31668753 +1
O -3.52770294 +1 -8.12429122 +1 0.39335020 +1
O -5.00460183 +1 -1.23060518 +1 -1.45276780 +1
O -0.06252331 +1 -1.52290079 +1 -1.51940544 +1
O -4.37183643 +1 -5.65366535 +1 1.69735559 +1
O -7.76344425 +1 -0.62563760 +1 2.78016418 +1
O 1.91637839 +1 -0.12067490 +1 0.05122655 +1
O -4.18668750 +1 -3.65702115 +1 -2.85419740 +1
O -4.71041517 +1 -1.10075863 +1 -4.37912227 +1
O -0.29698259 +1 -1.71952007 +1 1.36875241 +1
O -6.73156968 +1 -1.68535489 +1 5.43451528 +1
O -2.59949856 +1 -5.58593742 +1 -0.76728591 +1
O -6.02190263 +1 -3.14407262 +1 2.90130745 +1
O -1.43502649 +1 -4.74527575 +1 1.86814368 +1
O -6.58615423 +1 -3.51277745 +1 -4.63826775 +1
O -0.30127056 +1 1.32964116 +1 1.55193739 +1
Br 2.24580684 +1 -0.30376083 +1 3.85231349 +1
Br -1.07706526 +1 3.67286761 +1 -1.03666430 +1
Br -3.70169705 +1 -2.13899758 +1 0.35015678 +1
Br 1.75181283 +1 -1.72945681 +1 -3.12701433 +1
Br -2.64373591 +1 0.06474954 +1 -3.82315097 +1
Br 0.68766336 +1 -3.90819399 +1 1.04599097 +1
Br 3.31521342 +1 1.85920877 +1 -0.31288679 +1
Br -2.16144672 +1 1.47826786 +1 3.14246091 +1
Cu -5.81866803 +1 -2.35445125 +1 -3.06760725 +1
Cu -2.48242240 +1 -6.44121303 +1 1.14254786 +1
Cu -5.89950907 +1 -1.13138035 +1 3.59834648 +1
H 0.54512238 +1 1.31233305 +1 2.13425869 +1
H -5.83812516 +1 -4.03477617 +1 -5.09803848 +1
H -2.04996144 +1 -3.91111116 +1 1.86311262 +1
H -7.00969154 +1 -3.42140496 +1 2.78507216 +1
H 2.25798628 +1 -0.51192468 +1 0.93067952 +1
H -3.57136382 +1 -3.59579470 +1 -3.67138178 +1
H -4.56643624 +1 -4.81643034 +1 1.13848948 +1
H -8.51203168 +1 -1.13096986 +1 3.27157246 +1
H 0.04701476 +1 -1.41582297 +1 2.28502576 +1
H -4.51421640 +1 -1.59079724 +1 -5.26391272 +1
H -2.55219264 +1 -4.55493855 +1 -0.71036773 +1
H -7.31243300 +1 -2.52903737 +1 5.33830434 +1
H -0.90366968 +1 -1.49022428 +1 -2.11268718 +1
H -5.76194834 +1 -0.71456071 +1 -0.98167007 +1
H -2.91407423 +1 -8.94272453 +1 0.38953398 +1
H -4.75666410 +1 1.12426195 +1 4.44156092 +1
H -2.65776182 +1 0.23395238 +1 -0.93158250 +1
H -8.06605308 +1 -1.10534550 +1 -2.46594757 +1
H -0.38080444 +1 -8.06780069 +1 1.18386110 +1
H -3.29449283 +1 -1.11348282 +1 3.90345780 +1
H -0.39571215 +1 1.19728223 +1 -2.31055709 +1
H -7.09536523 +1 -3.12006701 +1 -0.88410926 +1
H -2.44374112 +1 -8.30597493 +1 2.99940229 +1
H -4.41770920 +1 0.20616160 +1 1.85173444 +1
H -1.72914935 +1 -5.80913484 +1 -1.31945418 +1
H -5.98093928 +1 -2.01200069 +1 6.10538449 +1
H -1.30088209 +1 -1.96232759 +1 1.57703735 +1
H -5.31382651 +1 -0.31328310 +1 -4.71392886 +1
H -7.20049215 +1 -4.30123933 +1 -4.26007061 +1
H -0.25558262 +1 2.30524738 +1 1.14525573 +1
H -5.66347309 +1 -3.19248674 +1 1.91804776 +1
H -1.24878706 +1 -4.86893691 +1 2.88967510 +1
H -7.99259554 +1 0.38623348 +1 2.99884829 +1
H -5.14114683 +1 -6.30589739 +1 1.39294207 +1
H -3.55977057 +1 -3.32163906 +1 -2.07333669 +1
H 2.29988056 +1 -0.80453724 +1 -0.65713086 +1
H -3.24280045 +1 -7.03500803 +1 3.61734657 +1
H -5.73592932 +1 -0.31425402 +1 1.07663716 +1
H 0.94841641 +1 1.73259569 +1 -1.59301709 +1
H -6.28229515 +1 -4.41306689 +1 -1.42487875 +1
H -4.41457291 +1 -0.44782249 +1 -1.82927700 +1
H -0.11499660 +1 -2.49560374 +1 -1.11135700 +1
H -6.09723754 +1 0.91738828 +1 5.31321179 +1
H -3.73649386 +1 -7.99774176 +1 -0.63640031 +1
H -3.80817320 +1 -2.63324142 +1 4.16959427 +1
H 0.18096245 +1 -6.58088835 +1 0.90866414 +1
H -8.08431133 +1 -1.39766788 +1 -4.05647058 +1
H -2.70586644 +1 0.52256273 +1 0.65484562 +1
O 1.57051851 +1 1.21571320 +1 3.33622379 +1
Tv 2.35548743 +1 5.10137158 +1 -7.77461847 +1
Tv 2.21453525 +1 7.52507380 +1 5.51539442 +1
Tv 8.97550571 +1 -3.07819974 +1 0.62434096 +1