SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:28:30 2021
No. of days remaining = 364
Empirical Formula: B100 = 100 atoms
GRADIENTS MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Boron, solid (Icosahedral allotrope)
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -520.01381 KCAL/MOL = -2175.73778 KJ/MOL
H.o.F. per unit cell = -5.20014 KCAL, for 100 unit cells, unit cell = B1
TOTAL ENERGY = -5669.56499 EV
ELECTRONIC ENERGY = -31028035.02572 EV
CORE-CORE REPULSION = 31022365.46073 EV
VOLUME OF UNIT CELL = 794.458 CUBIC ANGSTROMS
DENSITY = 2.259 GRAMS/CC
A = 10.113 ANGSTROMS
B = 8.938 ANGSTROMS
C = 8.798 ANGSTROMS
ALPHA = 89.771 DEGREES
BETA = 90.344 DEGREES
GAMMA = 92.371 DEGREES
GRADIENT NORM = 64.15616 = 6.41562 PER ATOM
NO. OF FILLED LEVELS = 150
IONIZATION POTENTIAL = 10.299176 EV
HOMO LUMO ENERGIES (EV) = -10.299 -5.215
MOLECULAR WEIGHT = 1081.0000
Pressure required to constrain translation vectors
Tv( 101) Pressure: 2.90 GPa
Tv( 102) Pressure: 1.80 GPa
Tv( 103) Pressure: 1.49 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 2 MINUTES AND 59.293 SECONDS
COMPUTATION TIME = 2 MINUTES AND 57.628 SECONDS
FINAL GEOMETRY OBTAINED
GRADIENTS MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Boron, solid (Icosahedral allotrope)
h=0 hr=element
B -0.01126093 +1 -0.02808902 +1 -0.02375730 +1
B 4.61925595 +1 -0.02522903 +1 0.02387757 +1
B 1.22744619 +1 2.76527048 +1 0.01815785 +1
B 5.85564951 +1 1.02295743 +1 -0.33801290 +1
B 0.83808916 +1 4.56768241 +1 -4.09923813 +1
B 0.28491818 +1 2.08260537 +1 -5.23415363 +1
B 4.01354513 +1 3.17193234 +1 -0.78912761 +1
B 1.63329400 +1 -0.62555599 +1 -0.16808303 +1
B -0.14708818 +1 1.82545330 +1 0.36330885 +1
B -0.70087364 +1 -0.55774961 +1 -4.33820076 +1
B 1.37949096 +1 2.96601672 +1 -1.90821297 +1
B -0.58178398 +1 1.18282447 +1 -1.23285233 +1
B 0.73442969 +1 0.24707936 +1 -3.41365324 +1
B 0.43583012 +1 2.97658494 +1 -3.56050908 +1
B 3.17103807 +1 3.18497056 +1 -2.31235866 +1
B 2.53749514 +1 -1.12498035 +1 -1.62443511 +1
B 3.02173702 +1 0.43401028 +1 -0.76862080 +1
B 2.64083958 +1 2.05831856 +1 -0.88583278 +1
B 1.89257477 +1 -1.12554320 +1 -3.08949458 +1
B 3.95170158 +1 2.67806917 +1 -3.73192381 +1
B 3.44559918 +1 1.12212841 +1 -4.63561843 +1
B 2.22937215 +1 0.04551847 +1 -4.42952530 +1
B 2.03310665 +1 0.85967363 +1 2.98486956 +1
B -0.81370430 +1 -3.59553796 +1 -0.33237334 +1
B 2.82755303 +1 -5.28944486 +1 -2.48458649 +1
B 5.19836396 +1 2.29429475 +1 3.21873037 +1
B 0.57738611 +1 0.45544783 +1 -5.13858176 +1
B -0.74380989 +1 4.90639125 +1 -0.80452793 +1
B 4.96162840 +1 -1.81819742 +1 -0.23213191 +1
B 4.07340594 +1 -2.31905509 +1 -4.67379429 +1
B -3.42661774 +1 4.65516616 +1 -1.98932647 +1
B 4.25797653 +1 -0.74779305 +1 -1.55303409 +1
B -4.05251966 +1 1.91974418 +1 -3.45483516 +1
B 5.09271621 +1 1.20216153 +1 -3.84802240 +1
B -1.61794794 +1 4.92954805 +1 -2.32506736 +1
B -2.27184512 +1 0.85924967 +1 -1.43816428 +1
B -1.72138423 +1 2.26662154 +1 -0.41669932 +1
B -2.16430767 +1 3.78601683 +1 -0.97523548 +1
B -2.96451721 +1 0.59099924 +1 -2.88314697 +1
B -0.83397289 +1 4.35598340 +1 -3.63600618 +1
B -1.21375646 +1 2.73628578 +1 -4.39613522 +1
B -2.05295586 +1 3.30553628 +1 4.42301077 +1
B -2.45842324 +1 2.36014924 +1 2.80960723 +1
B 3.06421729 +1 -0.03938140 +1 0.84550995 +1
B -5.74853276 +1 -1.85156472 +1 -0.76300369 +1
B -3.51606936 +1 3.50167088 +1 3.53817230 +1
B -1.71649163 +1 1.89624182 +1 1.33000537 +1
B 0.39888315 +1 1.60417676 +1 -2.49176302 +1
B 2.53305356 +1 -1.72560773 +1 -4.61692279 +1
B 0.63511937 +1 -3.77425532 +1 5.13398398 +1
B 5.18536517 +1 -0.25040786 +1 -2.80711483 +1
B -1.81359492 +1 1.57689745 +1 4.38653297 +1
B -1.68395310 +1 4.33105434 +1 -5.17950615 +1
B -2.97771584 +1 1.09308636 +1 0.09043015 +1
B 0.31648502 +1 -0.32238036 +1 -1.67380824 +1
B 1.59177270 +1 -2.17898982 +1 2.48086607 +1
B 0.81974253 +1 4.33810383 +1 -0.73727983 +1
B 1.58612465 +1 3.24846216 +1 -5.07232352 +1
B 1.49706023 +1 -0.82557879 +1 3.33647234 +1
B 0.64602867 +1 -3.55386989 +1 1.99876507 +1
B 0.36667932 +1 0.48826780 +1 2.91637466 +1
B 1.12213960 +1 4.88324784 +1 2.16787932 +1
B -1.69128803 +1 -3.30860142 +1 -4.13872045 +1
B -0.41093561 +1 -2.28713981 +1 -4.38293467 +1
B 1.76485695 +1 4.31185294 +1 0.76775089 +1
B -0.50569752 +1 0.53730490 +1 1.53875290 +1
B -1.24328532 +1 -0.99640479 +1 0.91446225 +1
B -0.73049107 +1 -2.60333543 +1 1.08993051 +1
B 1.23481905 +1 -2.68367359 +1 -3.67566014 +1
B 2.95896953 +1 2.96079044 +1 0.74925195 +1
B 3.58288318 +1 -2.39791371 +1 -1.18129000 +1
B 0.12115252 +1 -1.37122617 +1 -2.93663271 +1
B -3.13095816 +1 -0.89168712 +1 2.58984160 +1
B 5.51684960 +1 2.56920153 +1 -1.06576419 +1
B 6.26077807 +1 1.45453348 +1 -5.34262476 +1
B -3.14057781 +1 0.77474502 +1 3.25413580 +1
B 1.72845294 +1 -3.48468933 +1 3.64191448 +1
B -4.25536430 +1 -1.75550586 +1 1.78708305 +1
B 2.45267134 +1 -1.63744353 +1 1.22408387 +1
B 5.16260736 +1 -1.37371670 +1 2.62341144 +1
B 2.87006715 +1 -4.93835518 +1 3.50481145 +1
B 3.43453629 +1 -3.42241456 +1 4.42174539 +1
B -4.71328151 +1 0.99981495 +1 4.22767178 +1
B 6.44060114 +1 2.62385474 +1 0.45484980 +1
B 4.23515271 +1 -1.27333242 +1 1.29319713 +1
B 3.63858082 +1 -2.81606656 +1 0.47035865 +1
B 3.93117228 +1 -4.44053557 +1 0.58110663 +1
B 3.95618135 +1 3.03032978 +1 2.21077057 +1
B 1.60144197 +1 -4.31745399 +1 -3.42016230 +1
B -3.52332131 +1 -1.01605196 +1 -3.66259751 +1
B -2.01098149 +1 4.76148618 +1 0.43161108 +1
B -4.63720927 +1 0.21314797 +1 -3.14457741 +1
B -2.90518621 +1 -1.85711559 +1 3.87332744 +1
B -2.30895348 +1 0.27411268 +1 1.65137699 +1
B -0.51134870 +1 4.62232960 +1 2.68503027 +1
B -3.23432694 +1 -2.61462098 +1 -3.33754015 +1
B 0.77747115 +1 -3.35998959 +1 0.13456760 +1
B 2.03743303 +1 -2.37761152 +1 -0.30730303 +1
B -4.06340271 +1 -1.63721060 +1 0.00022845 +1
B -2.75420880 +1 -0.63321461 +1 0.12885147 +1
Tv 9.48210714 +1 -3.50721795 +1 -0.23577921 +1
Tv 0.42909671 +1 1.63646999 +1 8.77598173 +1
Tv 2.91430422 +1 8.14041443 +1 -1.62471062 +1