SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:39:20 2021
No. of days remaining = 363
Empirical Formula: O56 B32 Pb8 = 96 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead borate (PbB4O7) (ICSD 1614467)
h=-683.0 hr=jannaf
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5380.19504 KCAL/MOL = -22510.73605 KJ/MOL
H.o.F. per unit cell = -672.52438 KCAL, for 8 unit cells, unit cell = O7 B4 Pb1
TOTAL ENERGY = -19215.01765 EV
ELECTRONIC ENERGY = -74046213.26520 EV
CORE-CORE REPULSION = 74026998.24755 EV
VOLUME OF UNIT CELL = 217.663 CUBIC ANGSTROMS
DENSITY = 5.530 GRAMS/CC
A = 4.317 ANGSTROMS
B = 4.512 ANGSTROMS
C = 11.174 ANGSTROMS
ALPHA = 89.963 DEGREES
BETA = 89.918 DEGREES
GAMMA = 90.004 DEGREES
VOLUME OF CLUSTER = 870.65101 ANGSTROMS**3 = 524.318 CM**3/MOLE
GRADIENT NORM = 21.97697 = 2.24302 PER ATOM
NO. OF FILLED LEVELS = 232
IONIZATION POTENTIAL = 7.137577 EV
HOMO LUMO ENERGIES (EV) = -7.138 2.630
MOLECULAR WEIGHT = 2899.4864
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.64 GPa
Tv( 98) Pressure: 0.61 GPa
Tv( 99) Pressure: 1.46 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 4 MINUTES AND 31.226 SECONDS
COMPUTATION TIME = 4 MINUTES AND 29.465 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead borate (PbB4O7) (ICSD 1614467)
h=-683.0 hr=jannaf
O -0.06656116 +1 -0.02350848 +1 0.02444224 +1
O 2.50333877 +1 1.26672635 +1 3.62727961 +1
O -1.68706797 +1 -2.74984130 +1 0.02705340 +1
O 6.16277763 +1 2.79157440 +1 0.01284604 +1
O 1.71567928 +1 -0.11109454 +1 1.60435151 +1
O 2.33236020 +1 0.40652768 +1 -0.80117270 +1
O -3.99539680 +1 -2.34334340 +1 -0.86582402 +1
O -0.90332223 +1 -5.05307408 +1 -0.79789162 +1
B 1.24836538 +1 0.60847619 +1 0.29161684 +1
B 1.39692237 +1 0.51202119 +1 2.98982519 +1
B -1.60336138 +1 -4.20508705 +1 0.29629832 +1
B -1.44785427 +1 -4.29039787 +1 2.99145003 +1
O 1.33248113 +1 2.01558861 +1 0.61536132 +1
O -0.48600715 +1 0.17252532 +1 -2.37111836 +1
O 2.90656337 +1 4.64902619 +1 0.62080188 +1
O -0.84816417 +1 -3.19007969 +1 3.71274408 +1
B 2.58422573 +1 1.42495104 +1 -1.94026524 +1
B -1.04359821 +1 0.35222277 +1 -1.04317994 +1
B 4.02187651 +1 3.84892080 +1 -1.94181031 +1
B -2.48113836 +1 -2.07247015 +1 -1.04148895 +1
Pb -1.07259698 +1 -1.26859666 +1 1.73922376 +1
Pb 4.07630324 +1 2.18027024 +1 0.90630218 +1
O -2.28495098 +1 -0.55044100 +1 -0.86730220 +1
O 3.37843122 +1 2.59258612 +1 -1.31439255 +1
O 1.97459876 +1 -1.23071839 +1 -3.58807152 +1
O 4.54322318 +1 0.06129158 +1 0.01519719 +1
O 0.35483492 +1 -3.95315620 +1 -3.58325205 +1
O 8.20159237 +1 1.58150852 +1 -3.60181439 +1
O 3.75061818 +1 -1.31863025 +1 -2.00446017 +1
O 4.37338199 +1 -0.79451861 +1 -4.40936647 +1
O -1.95668454 +1 -3.54647611 +1 -4.47405723 +1
O 1.13404744 +1 -6.26205234 +1 -4.40576686 +1
B 3.28760159 +1 -0.59659069 +1 -3.31737256 +1
B 3.43598900 +1 -0.69341107 +1 -0.61972067 +1
B 0.43589684 +1 -5.40824158 +1 -3.31361440 +1
B 0.59263221 +1 -5.48927839 +1 -0.61648132 +1
O 3.37089758 +1 0.81004558 +1 -2.99278152 +1
O 1.55313623 +1 -1.02955321 +1 -5.98296949 +1
O 4.94220490 +1 3.45110998 +1 -2.99144779 +1
O 1.19352198 +1 -4.38672564 +1 0.10264367 +1
B 4.62454640 +1 0.22324906 +1 -5.54967425 +1
B 0.99663572 +1 -0.85402773 +1 -4.65453652 +1
B 6.06078034 +1 2.64119337 +1 -5.55152571 +1
B -0.44150682 +1 -3.27791531 +1 -4.65134561 +1
Pb 0.96715053 +1 -2.47183006 +1 -1.86996683 +1
Pb 6.11627139 +1 0.97639134 +1 -2.69977698 +1
O -0.24355436 +1 -1.75702908 +1 -4.47879151 +1
O 5.41526781 +1 1.38958455 +1 -4.92163037 +1
O 3.17978267 +1 -1.94208267 +1 2.49902999 +1
O 5.75545095 +1 -0.64911523 +1 6.10069980 +1
O 1.56084700 +1 -4.66750617 +1 2.50378837 +1
O 9.40876931 +1 0.86724446 +1 2.48869751 +1
O 4.95973559 +1 -2.02929331 +1 4.08121914 +1
O 5.58008994 +1 -1.51064308 +1 1.67635680 +1
O -0.74617485 +1 -4.26108565 +1 1.60733164 +1
O 2.34271631 +1 -6.97405729 +1 1.68000043 +1
B 4.49513404 +1 -1.30957828 +1 2.76761805 +1
B 4.64570521 +1 -1.40402670 +1 5.46662924 +1
B 1.64395922 +1 -6.12410123 +1 2.77372104 +1
B 1.79737124 +1 -6.21271662 +1 5.46831735 +1
O 4.57943873 +1 0.09787499 +1 3.09190798 +1
O 2.75731736 +1 -1.75130666 +1 0.09917779 +1
O 6.15304206 +1 2.73033081 +1 3.09753187 +1
O 2.39425205 +1 -5.11036051 +1 6.18874142 +1
B 5.83050458 +1 -0.49244704 +1 0.53493217 +1
B 2.20333500 +1 -1.57020513 +1 1.42934388 +1
B 7.26753840 +1 1.93111537 +1 0.53306385 +1
B 0.76819890 +1 -3.99003277 +1 1.43171223 +1
Pb 2.17716806 +1 -3.18990414 +1 4.21369748 +1
Pb 7.32426308 +1 0.26088198 +1 3.38205762 +1
O 0.96030660 +1 -2.46838295 +1 1.60563076 +1
O 6.61779989 +1 0.67870371 +1 1.16232369 +1
O 5.22150619 +1 -3.14879912 +1 -1.11363544 +1
O 7.79419619 +1 -1.85462467 +1 2.49012516 +1
O 3.60218446 +1 -5.87144458 +1 -1.10610408 +1
O 11.44813788 +1 -0.34244249 +1 -1.12565917 +1
O 6.99469573 +1 -3.23705707 +1 0.47284079 +1
O 7.62197355 +1 -2.71152777 +1 -1.93161074 +1
O 1.29251549 +1 -5.46368125 +1 -2.00111075 +1
O 4.37991769 +1 -8.18383049 +1 -1.92773746 +1
B 6.53505980 +1 -2.51461617 +1 -0.84106123 +1
B 6.68428668 +1 -2.60948555 +1 1.85746276 +1
B 3.68330674 +1 -7.32804306 +1 -0.83593108 +1
B 3.83793038 +1 -7.41119718 +1 1.86041149 +1
O 6.62061463 +1 -1.10809331 +1 -0.51401766 +1
O 4.79610615 +1 -2.95384035 +1 -3.51296304 +1
O 8.18902041 +1 1.53126618 +1 -0.51406323 +1
O 4.43719373 +1 -6.30815592 +1 2.57913936 +1
B 7.87031001 +1 -1.69413650 +1 -3.07442235 +1
B 4.24402680 +1 -2.77673594 +1 -2.18198417 +1
B 9.30625064 +1 0.72321941 +1 -3.07670131 +1
B 2.80820945 +1 -5.19606880 +1 -2.17800427 +1
Pb 4.21637163 +1 -4.39282788 +1 0.60406392 +1
Pb 9.36388884 +1 -0.94334272 +1 -0.22338351 +1
O 3.00247934 +1 -3.67569304 +1 -2.00525235 +1
O 8.65490000 +1 -0.52462102 +1 -2.44544472 +1
Tv 4.07857597 +1 -2.40685873 +1 -7.21904852 +1
Tv 6.49583781 +1 -3.83887579 +1 4.95072167 +1
Tv 5.69606552 +1 9.61343075 +1 -0.00617353 +1