SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Wed Feb 24 08:00:15 2021
                                                       No. of days remaining = 363

           Empirical Formula: H24 O48 B24  =    96 atoms

 MERS=(1,1,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Metaboric acid (HBO2) (ICSD 280303)
 h=-191.9 hr=nist


     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -4571.34324 KCAL/MOL =  -19126.50011 KJ/MOL
          H.o.F. per unit cell    =       -190.47263 KCAL, for 24 unit cells, unit cell = H1 O2 B1
          TOTAL ENERGY            =     -15954.46042 EV
          ELECTRONIC ENERGY       =  -59617278.66712 EV
          CORE-CORE REPULSION     =   59601324.20669 EV

          VOLUME OF UNIT CELL     =        448.857 CUBIC ANGSTROMS

          DENSITY                 =          1.945 GRAMS/CC
                              A   =          7.747 ANGSTROMS
                              B   =          8.950 ANGSTROMS
                              C   =          6.483 ANGSTROMS
                            ALPHA =         89.819 DEGREES
                            BETA  =         92.969 DEGREES
                            GAMMA =         89.855 DEGREES


          VOLUME OF CLUSTER       =        897.71323 ANGSTROMS**3 =  540.615 CM**3/MOLE

          GRADIENT NORM           =          9.29874 = 0.94905 PER ATOM
          NO. OF FILLED LEVELS    =        192
          IONIZATION POTENTIAL    =          9.686296 EV
          HOMO LUMO ENERGIES (EV) =         -9.686  1.273
          MOLECULAR WEIGHT        =       1051.6008
           Pressure required to constrain translation vectors
           Tv(  97)  Pressure:  -0.07 GPa
           Tv(  98)  Pressure:   0.03 GPa
           Tv(  99)  Pressure:   0.05 GPa
          SCF CALCULATIONS        =         33
          WALL-CLOCK TIME         =  7 MINUTES AND 14.619 SECONDS
          COMPUTATION TIME        =  7 MINUTES AND 12.333 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Metaboric acid (HBO2) (ICSD 280303)
 h=-191.9 hr=nist
  B    -0.17068783 +1   0.02747471 +1   0.00596422 +1
  B    -4.90580152 +1  -0.46334624 +1   1.63535726 +1
  B    -2.46638894 +1  -1.89041562 +1  -3.08456658 +1
  B     2.26825692 +1  -1.39706152 +1  -4.71073414 +1
  B    -2.44078766 +1  -0.21546448 +1   0.95692618 +1
  B     0.48028725 +1   1.58261276 +1  -1.93191810 +1
  B    -0.19597291 +1  -1.64908817 +1  -4.03520494 +1
  B    -3.12065514 +1  -3.44221197 +1  -1.14477469 +1
  B    -0.55329369 +1  -0.11145213 +1   2.45654194 +1
  B    -0.73931300 +1   1.88325956 +1  -3.99084674 +1
  B    -2.08261523 +1  -1.74954990 +1  -5.53476394 +1
  B    -1.90076049 +1  -3.73782704 +1   0.91539550 +1
  O    -1.62912106 +1   0.03365965 +1  -0.16618098 +1
  O     1.53843035 +1   2.39836565 +1  -2.37728887 +1
  O    -1.00810131 +1  -1.89741018 +1  -2.91224107 +1
  O    -4.17853870 +1  -4.25795682 +1  -0.69812006 +1
  O    -1.91682444 +1  -0.32155006 +1   2.25944292 +1
  O    -0.66828573 +1   1.33879276 +1  -2.71016849 +1
  O    -0.71782662 +1  -1.54518116 +1  -5.33901892 +1
  O    -1.97155457 +1  -3.19766487 +1  -0.36730955 +1
  O     0.31802409 +1   0.05156453 +1   1.38493268 +1
  O    -6.03837640 +1  -0.85552775 +1   0.79885184 +1
  O    -2.95400062 +1  -1.91457233 +1  -4.46362267 +1
  O     3.40120561 +1  -1.00310612 +1  -3.87502788 +1
  O     0.62471096 +1   0.97404321 +1  -0.72330082 +1
  O    -3.78466440 +1  -0.29397990 +1   0.75609857 +1
  O    -3.26425752 +1  -2.83394861 +1  -2.35408603 +1
  O     1.14741818 +1  -1.56637088 +1  -3.83087895 +1
  O     0.24383240 +1  -1.42471164 +1  -0.58278283 +1
  O    -5.27206572 +1   1.02140125 +1   2.17127878 +1
  O    -2.87774795 +1  -0.43470821 +1  -2.49757042 +1
  O     2.63309770 +1  -2.88374346 +1  -5.24723551 +1
  O    -0.09780048 +1  -0.03060906 +1   3.78141954 +1
  O    -1.80651454 +1   1.49091129 +1  -4.81027945 +1
  O    -2.54224286 +1  -1.82040550 +1  -6.85811066 +1
  O    -0.83425626 +1  -3.34099780 +1   1.73464385 +1
  H     1.22564639 +1  -1.46077605 +1  -0.83958703 +1
  H    -5.10811431 +1   1.73045535 +1   1.46351370 +1
  H    -3.85973872 +1  -0.39809799 +1  -2.24296315 +1
  H     2.46940300 +1  -3.59508377 +1  -4.54321862 +1
  H    -0.26836589 +1  -1.62388884 +1  -1.43942911 +1
  H    -4.67906010 +1   1.27969944 +1   2.95534314 +1
  H    -2.36765793 +1  -0.23588387 +1  -1.63960991 +1
  H     2.03954738 +1  -3.13655109 +1  -6.03320103 +1
  H     0.79484274 +1   0.35921015 +1   3.90403033 +1
  H    -1.70696275 +1   1.68098148 +1  -5.76818512 +1
  H    -3.43467600 +1  -2.20824630 +1  -6.98283942 +1
  H    -0.93325202 +1  -3.52473360 +1   2.69317382 +1
  B    -4.80385394 +1   2.87473697 +1  -3.52160299 +1
  B    -9.53926957 +1   2.39021950 +1  -1.89174490 +1
  B    -7.09574767 +1   0.96245020 +1  -6.61445402 +1
  B    -2.35934509 +1   1.45262867 +1  -8.24241803 +1
  B    -7.07085097 +1   2.62072230 +1  -2.56549942 +1
  B    -4.16202198 +1   4.44288453 +1  -5.45627394 +1
  B    -4.82920999 +1   1.21977978 +1  -7.56889694 +1
  B    -7.73604332 +1  -0.60022664 +1  -4.67668798 +1
  B    -5.17881714 +1   2.72020628 +1  -1.07305175 +1
  B    -5.37671000 +1   4.74978117 +1  -7.51876878 +1
  B    -6.71943501 +1   1.11168753 +1  -9.06438347 +1
  B    -6.52454619 +1  -0.90176599 +1  -2.61231372 +1
  O    -6.26234685 +1   2.87712025 +1  -3.68928698 +1
  O    -3.09887902 +1   5.25218252 +1  -5.90295544 +1
  O    -5.63730813 +1   0.96238873 +1  -6.44478278 +1
  O    -8.79851054 +1  -1.41023612 +1  -4.23124699 +1
  O    -6.54225241 +1   2.50330361 +1  -1.26584750 +1
  O    -5.31387817 +1   4.21519874 +1  -6.23339612 +1
  O    -5.35744336 +1   1.33435157 +1  -8.86879805 +1
  O    -6.58775669 +1  -0.36342510 +1  -3.89640464 +1
  O    -4.30899534 +1   2.89365985 +1  -2.14441124 +1
  O   -10.67366365 +1   2.00789027 +1  -2.73142313 +1
  O    -7.58915383 +1   0.94305097 +1  -7.99189292 +1
  O    -1.22750596 +1   1.83920652 +1  -7.40173384 +1
  O    -4.01503544 +1   3.82362959 +1  -4.25344794 +1
  O    -8.41476271 +1   2.54986616 +1  -2.76759822 +1
  O    -7.88179424 +1   0.01028302 +1  -5.88428049 +1
  O    -3.48511338 +1   1.29143301 +1  -7.36898636 +1
  O    -4.39007331 +1   1.42248981 +1  -4.11037960 +1
  O    -9.89828862 +1   3.87725599 +1  -1.35953027 +1
  O    -7.51264201 +1   2.41568852 +1  -6.02133782 +1
  O    -1.99747271 +1  -0.03471339 +1  -8.77711499 +1
  O    -4.72170338 +1   2.80076393 +1   0.25029850 +1
  O    -6.43753081 +1   4.34798763 +1  -8.34135957 +1
  O    -7.17422329 +1   1.02640235 +1 -10.38864611 +1
  O    -5.45808472 +1  -0.50982590 +1  -1.79256263 +1
  H    -3.40671692 +1   1.38290526 +1  -4.35868655 +1
  H    -9.73903626 +1   4.58997787 +1  -2.06375750 +1
  H    -8.49584874 +1   2.45478980 +1  -5.77218577 +1
  H    -2.15940224 +1  -0.74304789 +1  -8.06866586 +1
  H    -4.89694888 +1   1.22121367 +1  -4.96893610 +1
  H    -9.30235954 +1   4.13304725 +1  -0.57572538 +1
  H    -7.00549212 +1   2.61027726 +1  -5.16162312 +1
  H    -2.59315483 +1  -0.29198317 +1  -9.55962960 +1
  H    -3.82857563 +1   3.18847404 +1   0.37416368 +1
  H    -6.33790268 +1   4.53263039 +1  -9.29953889 +1
  H    -8.06634883 +1   0.63513954 +1 -10.51184044 +1
  H    -5.55833740 +1  -0.69826609 +1  -0.83393301 +1
 Tv     0.57070391 +1   6.02016051 +1   4.84182433 +1
 Tv    -6.27314525 +1  -3.61039840 +1   5.26472208 +1
 Tv    -9.26260025 +1   5.69407528 +1  -7.06245522 +1