SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 06:33:52 2021
No. of days remaining = 364
Empirical Formula: O48 Be8 P16 = 72 atoms
MERS=(1,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium catena-phosphate (BeP2O6) (ICSD 100404)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5087.92734 KCAL/MOL = -21287.88798 KJ/MOL
H.o.F. per unit cell = -635.99092 KCAL, for 8 unit cells, unit cell = O6 Be1 P2
TOTAL ENERGY = -17346.65029 EV
ELECTRONIC ENERGY = -69434402.89456 EV
CORE-CORE REPULSION = 69417056.24428 EV
VOLUME OF UNIT CELL = 559.083 CUBIC ANGSTROMS
DENSITY = 3.967 GRAMS/CC
A = 6.524 ANGSTROMS
B = 8.227 ANGSTROMS
C = 10.448 ANGSTROMS
ALPHA = 91.579 DEGREES
BETA = 92.252 DEGREES
GAMMA = 93.518 DEGREES
GRADIENT NORM = 4.80771 = 0.56659 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 3.621369 EV
HOMO LUMO ENERGIES (EV) = -3.621 1.562
MOLECULAR WEIGHT = 1335.6488
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.01 GPa
Tv( 74) Pressure: -0.02 GPa
Tv( 75) Pressure: 0.24 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 14 MINUTES AND 49.928 SECONDS
COMPUTATION TIME = 14 MINUTES AND 42.201 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium catena-phosphate (BeP2O6) (ICSD 100404)
Be 0.26955215 +1 0.79362059 +1 -0.48976947 +1
Be 0.28201008 +1 -0.59640493 +1 -4.36434361 +1
Be 1.50411305 +1 -2.66974744 +1 2.79774198 +1
Be 4.81857898 +1 -2.22127905 +1 -0.06987995 +1
Be 2.72765010 +1 5.02309769 +1 -5.44279590 +1
Be 0.09699633 +1 5.69497799 +1 -1.35370092 +1
Be 4.35553646 +1 2.53348075 +1 -3.08099211 +1
Be 3.00042021 +1 3.92314162 +1 2.26867919 +1
P -2.05363867 +1 1.79036421 +1 -0.12081909 +1
P 0.01549270 +1 2.19110383 +1 3.42897336 +1
P -1.74154471 +1 -3.16267841 +1 0.71530016 +1
P 0.10056825 +1 -2.21559644 +1 4.73337767 +1
P 0.16651718 +1 -4.20577608 +1 -2.70321993 +1
P 2.19350137 +1 -3.76439651 +1 1.12876437 +1
P 5.90192463 +1 1.73463748 +1 -0.89617016 +1
P 1.85679849 +1 1.97168624 +1 0.04620431 +1
P -0.74725797 +1 4.50089960 +1 1.29787272 +1
P 1.87744404 +1 5.48125304 +1 2.28656190 +1
P 0.89021615 +1 -1.31255311 +1 -1.50609952 +1
P 3.77343342 +1 -0.44318737 +1 -0.22539063 +1
P -2.22044027 +1 -0.47665189 +1 1.78377275 +1
P 0.58697128 +1 -0.56591288 +1 2.71188237 +1
P 6.26890076 +1 4.56163099 +1 0.07409360 +1
P 3.44576463 +1 3.71143637 +1 -1.68892564 +1
O -3.48896440 +1 1.85093155 +1 -0.91180842 +1
O 1.13746320 +1 2.75594258 +1 4.33303566 +1
O -1.53382702 +1 -4.10695002 +1 1.91990596 +1
O -0.20185995 +1 -2.31950781 +1 3.11737800 +1
O -1.35013169 +1 -4.34994183 +1 -3.40674820 +1
O 3.13316281 +1 -3.10900294 +1 2.25977926 +1
O 0.41410096 +1 -0.19723668 +1 -2.54503940 +1
O 1.44038467 +1 1.54916256 +1 -1.49202050 +1
O -2.63382788 +1 0.82532891 +1 1.01176297 +1
O 0.94993844 +1 0.99649131 +1 2.84052271 +1
O -2.48291729 +1 -1.76583490 +1 0.94562309 +1
O 0.58161707 +1 -0.71543093 +1 4.34868425 +1
O 0.00198323 +1 -5.63445560 +1 -2.01334037 +1
O 3.54589960 +1 5.21858305 +1 -1.16715501 +1
O 6.45545263 +1 2.93273705 +1 0.09776947 +1
O 2.71778195 +1 3.23745483 +1 -0.31588965 +1
O -1.42248361 +1 3.16996640 +1 0.37657118 +1
O -0.11182510 +1 3.41631039 +1 2.43674949 +1
O 1.93996619 +1 7.07622203 +1 2.47234547 +1
O -0.07251757 +1 -4.75477702 +1 4.06493917 +1
O 0.46829400 +1 -2.74651695 +1 -2.07259199 +1
O 1.69780790 +1 -2.96870424 +1 -0.16059548 +1
O 4.44281494 +1 1.05617046 +1 -0.50572527 +1
O 2.52060281 +1 0.50016562 +1 0.28270258 +1
O -1.21726650 +1 0.94285086 +1 -1.06648998 +1
O 2.52834504 +1 -0.02002209 +1 -3.11349370 +1
O 5.49236030 +1 -2.47676452 +1 2.50773436 +1
O -1.17587920 +1 -2.84409070 +1 5.29155522 +1
O 1.01745834 +1 -4.41491771 +1 -3.96698071 +1
O 0.83638906 +1 -3.96713473 +1 1.86309730 +1
O 6.93469331 +1 1.48332120 +1 -2.00985944 +1
O 0.52203955 +1 1.91209949 +1 0.79499540 +1
O 0.08447368 +1 4.12660192 +1 0.06648167 +1
O -1.90559214 +1 5.28007112 +1 1.85933964 +1
O 2.77443106 +1 5.08740649 +1 1.11991846 +1
O 5.96970546 +1 2.94780442 +1 -3.47041997 +1
O 2.54150747 +1 -1.11859014 +1 -1.28376144 +1
O 0.39394744 +1 -0.80182875 +1 -0.14174074 +1
O 2.81136220 +1 -2.54399682 +1 -0.96505162 +1
O 3.87295702 +1 -1.34538066 +1 1.01475615 +1
O -0.65019269 +1 -0.33255328 +1 1.78550435 +1
O -2.83989028 +1 -0.28441443 +1 3.13532841 +1
O 1.75099349 +1 -1.17675022 +1 1.99045165 +1
O -4.99488677 +1 0.16224274 +1 3.16492283 +1
O 2.86497532 +1 3.26052352 +1 -3.02418916 +1
O 7.46360252 +1 5.22046191 +1 0.81450501 +1
O 4.90537761 +1 3.11275301 +1 -1.40101938 +1
O 4.95110173 +1 5.05849460 +1 0.65623230 +1
Tv -5.95229297 +1 -0.54121734 +1 -2.61639413 +1
Tv 3.82076549 +1 -1.78543244 +1 -7.06405695 +1
Tv 0.41145929 +1 10.24051830 +1 -2.03039482 +1