SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:56:48 2021
No. of days remaining = 364
Empirical Formula: C40 H60 B4 F16 Pb4 = 124 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis((mu-2-Tetrafluoroborato-F,F')-(nu-5-pentamethyl-cyclopentadienyl))-lead (VALOT)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1546.30995 KCAL/MOL = -6469.76082 KJ/MOL
H.o.F. per unit cell = -386.57749 KCAL, for 4 unit cells, unit cell = C10 H15 B1 F4 Pb1
TOTAL ENERGY = -13799.32177 EV
ELECTRONIC ENERGY = -29853671.67722 EV
CORE-CORE REPULSION = 29839872.35545 EV
VOLUME OF UNIT CELL = 1289.303 CUBIC ANGSTROMS
DENSITY = 2.211 GRAMS/CC
A = 11.312 ANGSTROMS
B = 10.779 ANGSTROMS
C = 10.577 ANGSTROMS
ALPHA = 90.033 DEGREES
BETA = 89.738 DEGREES
GAMMA = 91.420 DEGREES
GRADIENT NORM = 11.45365 = 1.02857 PER ATOM
NO. OF FILLED LEVELS = 180
IONIZATION POTENTIAL = 8.170126 EV
HOMO LUMO ENERGIES (EV) = -8.170 -1.034
MOLECULAR WEIGHT = 1716.9284
Pressure required to constrain translation vectors
Tv( 125) Pressure: 0.48 GPa
Tv( 126) Pressure: 0.24 GPa
Tv( 127) Pressure: 0.28 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 3 MINUTES AND 42.063 SECONDS
COMPUTATION TIME = 3 MINUTES AND 37.564 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis((mu-2-Tetrafluoroborato-F,F')-(nu-5-pentamethyl-cyclopentadienyl))-lead (VALOT)
B 0.00652239 +1 -0.48310544 +1 1.05366623 +1
C 0.08904032 +1 -10.40914313 +1 -1.34189702 +1
C 0.19640717 +1 -8.94149045 +1 -1.13290287 +1
C -1.06538225 +1 -8.41331530 +1 -1.07801844 +1
C -2.03930292 +1 -9.50012529 +1 -1.17936999 +1
C -1.36748666 +1 -10.69117135 +1 -1.24710082 +1
C 1.07159093 +1 -11.30305769 +1 -0.65929128 +1
C 1.47718153 +1 -8.21974072 +1 -1.01561104 +1
C -1.44508034 +1 -6.99974596 +1 -0.90536593 +1
C -3.49568391 +1 -9.26997322 +1 -1.24079162 +1
C -1.94071872 +1 -12.05074224 +1 -1.23380724 +1
B -3.14903201 +1 -2.57030759 +1 5.71786041 +1
F -3.97336379 +1 -2.08445204 +1 6.73331110 +1
F -1.83509655 +1 -2.12646093 +1 5.82377422 +1
F -3.98005297 +1 5.35918766 +1 0.77757168 +1
F -3.64773615 +1 -2.12048357 +1 4.54818209 +1
H 2.11323470 +1 -11.06552707 +1 -0.91318883 +1
H 0.90298406 +1 -12.36632674 +1 -0.87378002 +1
H 0.98743807 +1 -11.18233350 +1 0.43623206 +1
H 2.35338665 +1 -8.86630397 +1 -1.15295676 +1
H 1.58615032 +1 -7.75568494 +1 -0.01978947 +1
H 1.55724458 +1 -7.39461073 +1 -1.74231894 +1
H -2.45185569 +1 -6.78886297 +1 -1.28576292 +1
H -0.74183583 +1 -6.32208359 +1 -1.41256209 +1
H -1.45328486 +1 -6.73018974 +1 0.16757326 +1
H -3.84144084 +1 -8.66917394 +1 -0.38294601 +1
H -4.07094704 +1 -10.20584972 +1 -1.25159889 +1
H -3.76708883 +1 -8.71605424 +1 -2.15292281 +1
H -2.79794669 +1 -12.14305246 +1 -1.91693400 +1
H -2.30264393 +1 -12.30999978 +1 -0.22266184 +1
H -1.20912665 +1 -12.82533462 +1 -1.50394075 +1
F -3.17451960 +1 -3.96598075 +1 5.76701943 +1
B -4.30159105 +1 4.11911295 +1 0.20611519 +1
Pb -3.92070029 +1 -5.99949972 +1 5.25586776 +1
F -3.10869494 +1 3.39242434 +1 0.11172740 +1
F -4.83337485 +1 4.27925145 +1 -1.01486032 +1
F -5.17700614 +1 3.46373511 +1 1.06460489 +1
C -3.56664395 +1 -5.89651184 +1 2.90109108 +1
C -3.65272936 +1 -7.34505242 +1 2.59332723 +1
C -2.38589895 +1 -7.86154361 +1 2.54471855 +1
C -1.42711520 +1 -6.77173478 +1 2.69143905 +1
C -2.11700589 +1 -5.59750471 +1 2.83761170 +1
C -4.55347937 +1 -4.95475075 +1 2.29596164 +1
C -4.92064443 +1 -8.06074540 +1 2.37621127 +1
C -1.98946113 +1 -9.26689675 +1 2.37197844 +1
C 0.03386903 +1 -6.96573607 +1 2.67666744 +1
C -1.51450474 +1 -4.25488491 +1 2.91387230 +1
H -5.59444499 +1 -5.26755584 +1 2.45362534 +1
H -4.45372521 +1 -3.93090088 +1 2.68000306 +1
H -4.40566519 +1 -4.89210988 +1 1.20586343 +1
H -5.80392426 +1 -7.44954131 +1 2.60437375 +1
H -5.01568117 +1 -8.36781548 +1 1.32095763 +1
H -4.99171091 +1 -8.98939073 +1 2.96603203 +1
H -1.02044823 +1 -9.47174434 +1 2.85097173 +1
H -2.73484997 +1 -9.95817831 +1 2.79122433 +1
H -1.86772797 +1 -9.51525955 +1 1.30175531 +1
H 0.34532861 +1 -7.58747978 +1 1.82002247 +1
H 0.58843855 +1 -6.02057806 +1 2.61515875 +1
H 0.36760109 +1 -7.48483006 +1 3.58807282 +1
H -0.99113187 +1 -4.10979490 +1 3.86872257 +1
H -0.76567980 +1 -4.11020069 +1 2.11731113 +1
H -2.25211869 +1 -3.45286648 +1 2.78088327 +1
Pb 0.33590388 +1 -10.57951226 +1 -3.68325494 +1
Pb -6.99223492 +1 2.59671982 +1 2.16725418 +1
C -7.59144888 +1 0.53178865 +1 1.17398491 +1
C -7.13469272 +1 0.70334175 +1 -0.23043075 +1
C -5.89969713 +1 0.13106694 +1 -0.36706907 +1
C -5.56940809 +1 -0.57643437 +1 0.86840862 +1
C -6.58290759 +1 -0.38610051 +1 1.76732851 +1
C -9.03972391 +1 0.29324680 +1 1.45218211 +1
C -7.92287755 +1 1.34488578 +1 -1.29704979 +1
C -4.98086635 +1 0.19835465 +1 -1.51551664 +1
C -4.34112438 +1 -1.37448621 +1 1.03384474 +1
C -6.68859678 +1 -0.98921427 +1 3.10831192 +1
F 1.31315475 +1 -0.89315537 +1 0.75629742 +1
F -0.17926409 +1 0.81973784 +1 0.60679169 +1
F 3.01025818 +1 -2.76803780 +1 2.60675196 +1
F -0.12435560 +1 -0.51966895 +1 2.44994762 +1
H -9.69234476 +1 1.03920573 +1 0.97946765 +1
H -9.27169480 +1 0.27166671 +1 2.52496317 +1
H -9.34477241 +1 -0.69172291 +1 1.05589992 +1
H -8.92472959 +1 1.64832289 +1 -0.96470046 +1
H -8.07703258 +1 0.65157387 +1 -2.14142954 +1
H -7.41185311 +1 2.22717691 +1 -1.71435963 +1
H -4.04892005 +1 0.71267788 +1 -1.23592222 +1
H -5.41138391 +1 0.72417917 +1 -2.37727852 +1
H -4.69655808 +1 -0.80927931 +1 -1.86530208 +1
H -3.44116689 +1 -0.75118438 +1 0.91721163 +1
H -4.27154484 +1 -2.17080277 +1 0.27582928 +1
H -4.28190425 +1 -1.85549406 +1 2.01853860 +1
H -5.83378123 +1 -0.70183177 +1 3.73754418 +1
H -6.67699340 +1 -2.09142278 +1 3.04923586 +1
H -7.61344453 +1 -0.70817593 +1 3.62896445 +1
F -0.86664313 +1 -1.32471864 +1 0.47463119 +1
B 2.96479397 +1 -2.80518368 +1 4.00908965 +1
Pb -3.84572315 +1 -5.62316001 +1 -4.24761322 +1
F 1.69095793 +1 -2.37887217 +1 4.38624311 +1
F 3.90155172 +1 -1.99057515 +1 4.52013239 +1
F 3.16285289 +1 -4.12570035 +1 4.40771653 +1
C -3.13197644 +1 -2.72738618 +1 -4.04983656 +1
C -3.65641933 +1 -3.61723751 +1 -2.98351639 +1
C -5.06172069 +1 -3.18551045 +1 -2.81008669 +1
C -5.37056580 +1 -2.26808866 +1 -3.78166030 +1
C -4.15898180 +1 -1.96388131 +1 -4.53828073 +1
C -1.72768075 +1 -2.76417046 +1 -4.49549376 +1
C -2.82424457 +1 -3.88789233 +1 -1.77287247 +1
C -5.95312515 +1 -3.61078206 +1 -1.71550106 +1
C -6.69570186 +1 -1.66738570 +1 -4.02995848 +1
C -4.11347987 +1 -0.94973138 +1 -5.60848652 +1
H -1.08547961 +1 -3.36352830 +1 -3.83447966 +1
H -1.63247331 +1 -3.18126803 +1 -5.51044606 +1
H -1.28754235 +1 -1.75381723 +1 -4.52588125 +1
H -1.82258901 +1 -4.26560023 +1 -2.01473696 +1
H -2.66932825 +1 -2.95639825 +1 -1.20111624 +1
H -3.29830476 +1 -4.59637993 +1 -1.08211869 +1
H -6.96272450 +1 -3.84550968 +1 -2.07833361 +1
H -5.57414861 +1 -4.47320004 +1 -1.15504487 +1
H -6.08071257 +1 -2.78161506 +1 -0.99170014 +1
H -7.48711229 +1 -2.43286929 +1 -4.02730980 +1
H -6.95879463 +1 -0.94089118 +1 -3.24200405 +1
H -6.75212155 +1 -1.14569227 +1 -4.99413437 +1
H -5.02515437 +1 -0.97228294 +1 -6.22203170 +1
H -4.04804106 +1 0.06728796 +1 -5.18703305 +1
H -3.24886644 +1 -1.08338961 +1 -6.27194724 +1
Tv 10.10928214 +1 -4.78020352 +1 -1.70526714 +1
Tv 2.88342267 +1 8.73492506 +1 -5.61948596 +1
Tv 3.66534725 +1 4.47846362 +1 8.85371638 +1