SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 04:48:59 2021
No. of days remaining = 364
Empirical Formula: H2 O38 Na2 Al4 Si12 Be6 = 64 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Aquamarine
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4488.90019 KCAL/MOL = -18781.55838 KJ/MOL
H.o.F. per unit cell = -2244.45009 KCAL, for 2 unit cells, unit cell = H1 O19 Na1 Al2 Si6 Be3
TOTAL ENERGY = -13041.16177 EV
ELECTRONIC ENERGY = -38898711.36069 EV
CORE-CORE REPULSION = 38885670.19891 EV
VOLUME OF UNIT CELL = 684.864 CUBIC ANGSTROMS
DENSITY = 2.800 GRAMS/CC
A = 9.444 ANGSTROMS
B = 9.398 ANGSTROMS
C = 8.928 ANGSTROMS
ALPHA = 89.478 DEGREES
BETA = 89.104 DEGREES
GAMMA = 59.815 DEGREES
GRADIENT NORM = 4.18812 = 0.52351 PER ATOM
NO. OF FILLED LEVELS = 152
IONIZATION POTENTIAL = 7.970390 EV
HOMO LUMO ENERGIES (EV) = -7.970 1.185
MOLECULAR WEIGHT = 1154.9978
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.09 GPa
Tv( 66) Pressure: -0.03 GPa
Tv( 67) Pressure: -0.03 GPa
SCF CALCULATIONS = 79
WALL-CLOCK TIME = 50 MINUTES AND 41.135 SECONDS
COMPUTATION TIME = 50 MINUTES AND 13.023 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Aquamarine
Na -0.32911314 +1 0.00064244 +1 -1.85872970 +1
Al 4.66464125 +1 2.67498556 +1 2.48311224 +1
O 1.80326387 +1 1.89372072 +1 0.17204397 +1
O 3.89626942 +1 1.15185282 +1 1.49640865 +1
O -3.02440280 +1 2.74389284 +1 1.48898402 +1
O -0.94266040 +1 -3.98884451 +1 1.38061243 +1
O 3.95928114 +1 1.20997265 +1 -1.08888025 +1
O 2.52964483 +1 -0.58654018 +1 0.11849145 +1
Si 0.70888990 +1 3.02784815 +1 0.21747869 +1
O 0.85908087 +1 -4.01932977 +1 3.28244107 +1
O -4.02056485 +1 1.09647115 +1 3.32069706 +1
O 2.91132692 +1 2.73119879 +1 3.38264607 +1
Si -2.31235509 +1 2.13419475 +1 0.20117084 +1
O -2.60609257 +1 0.57538240 +1 0.16090384 +1
O -2.96474075 +1 2.78945861 +1 -1.10424579 +1
O -0.77773752 +1 2.48442964 +1 0.18749677 +1
Si -3.04351631 +1 -0.93484266 +1 0.14492269 +1
Si -0.71258855 +1 -3.05772596 +1 0.10746175 +1
O 0.78278921 +1 -2.51593040 +1 0.10032531 +1
O -0.89549611 +1 -3.95556280 +1 -1.20366642 +1
O -1.81912474 +1 -1.94158192 +1 0.11172283 +1
Si 2.31880325 +1 -2.17567222 +1 0.12508117 +1
Al -4.65470809 +1 -2.70172920 +1 -2.15747393 +1
O 3.04413812 +1 -2.77444017 +1 -1.15761236 +1
O -0.85324539 +1 3.98514617 +1 -2.95284424 +1
O 4.00934493 +1 -1.12003136 +1 -2.99739564 +1
O 2.97130112 +1 -2.80704685 +1 1.42898512 +1
O 0.94910789 +1 3.96160711 +1 -1.05608764 +1
O -3.90309145 +1 -1.18203003 +1 -1.17849340 +1
O -2.89899160 +1 -2.76018676 +1 -3.05901566 +1
O 0.89487738 +1 3.91897380 +1 1.52646258 +1
O -3.95208278 +1 -1.23844178 +1 1.41447614 +1
Si 3.04934044 +1 0.91135536 +1 0.17671513 +1
Al 4.77493977 +1 2.76869116 +1 -1.98060153 +1
O 1.03578060 +1 -3.90754505 +1 -3.05803969 +1
O -3.84570719 +1 1.21721035 +1 -3.01351724 +1
O 3.06835535 +1 2.83209369 +1 -2.95191236 +1
Al -4.76486995 +1 -2.79636581 +1 2.30526787 +1
O -1.03383148 +1 3.89223997 +1 3.38946980 +1
O 3.85540899 +1 -1.24224328 +1 3.34108594 +1
O -3.06092313 +1 -2.87158767 +1 3.27028788 +1
Si -0.61749949 +1 3.10094888 +1 -4.25791019 +1
O 0.88063245 +1 2.56873850 +1 -4.28957368 +1
O -1.70730644 +1 1.96815562 +1 -4.28900002 +1
Si 2.42155013 +1 2.24245536 +1 -4.27749316 +1
Si 3.16542884 +1 -0.84185470 +1 -4.31230651 +1
O 1.92948728 +1 -1.83403355 +1 -4.34932736 +1
O 2.63832713 +1 0.65573303 +1 -4.32987997 +1
Si 0.84092905 +1 -2.97418131 +1 -4.33647037 +1
Si -2.18679109 +1 -2.10556150 +1 -4.32409451 +1
O -2.48653878 +1 -0.54753964 +1 -4.31315469 +1
O -0.65176834 +1 -2.44949946 +1 -4.34610853 +1
Si -2.93130232 +1 0.96041662 +1 -4.28963298 +1
Be -4.78201713 +1 -0.07296024 +1 2.34589583 +1
Be 2.30132450 +1 -4.08105269 +1 2.36732458 +1
Be -2.38650925 +1 -4.09664528 +1 2.28874971 +1
Be -4.66619785 +1 0.01737436 +1 -2.11781535 +1
Be 2.44841973 +1 -4.05345008 +1 -2.11852816 +1
Be -2.30961641 +1 -4.07028064 +1 -2.14213217 +1
O -0.11013452 +1 -0.03968155 +1 0.41109693 +1
O 0.01198288 +1 0.05082852 +1 -4.04829867 +1
Na -0.20598110 +1 0.08086413 +1 -6.31770726 +1
H 0.79434326 +1 -0.09352118 +1 0.44673685 +1
H 0.90644815 +1 0.18863700 +1 -3.99919121 +1
Tv 9.44385110 +1 0.02914548 +1 0.09529849 +1
Tv 4.69858406 +1 8.13706095 +1 0.17614217 +1
Tv 0.22913890 +1 0.15481519 +1 -8.92340936 +1