SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 06:44:53 2021
No. of days remaining = 364
Empirical Formula: H32 O32 Be4 S4 = 72 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium sulfate tetrahydrate (BeSO4 4(H2O)) (ICSD 23218)
h=-579.3 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2330.57456 KCAL/MOL = -9751.12396 KJ/MOL
H.o.F. per unit cell = -582.64364 KCAL, for 4 unit cells, unit cell = H8 O8 Be1 S1
TOTAL ENERGY = -10731.64465 EV
ELECTRONIC ENERGY = -31451073.03022 EV
CORE-CORE REPULSION = 31440341.38557 EV
VOLUME OF UNIT CELL = 647.238 CUBIC ANGSTROMS
DENSITY = 1.818 GRAMS/CC
A = 11.030 ANGSTROMS
B = 7.661 ANGSTROMS
C = 7.660 ANGSTROMS
ALPHA = 89.838 DEGREES
BETA = 90.076 DEGREES
GAMMA = 89.995 DEGREES
GRADIENT NORM = 28.79345 = 3.39334 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.658210 EV
HOMO LUMO ENERGIES (EV) = -10.658 0.833
MOLECULAR WEIGHT = 708.5223
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.06 GPa
Tv( 74) Pressure: 0.83 GPa
Tv( 75) Pressure: -0.53 GPa
SCF CALCULATIONS = 29
WALL-CLOCK TIME = 6 MINUTES AND 56.686 SECONDS
COMPUTATION TIME = 6 MINUTES AND 53.376 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium sulfate tetrahydrate (BeSO4 4(H2O)) (ICSD 23218)
h=-579.3 hr=guess
Be 0.02747735 +1 0.05314610 +1 0.11689960 +1
Be 0.00280648 +1 0.03597441 +1 5.55312225 +1
Be -0.00605268 +1 -5.48712603 +1 5.52466612 +1
Be 0.00230832 +1 -5.46238096 +1 0.09234929 +1
S -2.70258746 +1 -2.71848898 +1 8.24790819 +1
S 2.71602871 +1 2.78964962 +1 2.84398596 +1
S 2.70874187 +1 2.79245963 +1 8.27881498 +1
S 2.73405710 +1 -2.71234510 +1 -2.60763894 +1
O -2.47749445 +1 -1.85775361 +1 7.02755400 +1
O 2.50085561 +1 -1.87475549 +1 4.06999455 +1
O -2.46730694 +1 1.94127470 +1 -1.37776023 +1
O 2.49706853 +1 1.96134795 +1 1.60146146 +1
O 1.49194896 +1 3.64089829 +1 3.06922458 +1
O 3.94831021 +1 3.63494947 +1 2.63696313 +1
O -1.47598349 +1 -3.57354623 +1 8.45760567 +1
O -3.93297788 +1 -3.55913325 +1 8.01988734 +1
O 2.92498967 +1 3.64490087 +1 7.05297555 +1
O 2.48022337 +1 3.63400005 +1 9.51145614 +1
O 2.94633540 +1 -3.56468826 +1 -1.37954645 +1
O 2.50880264 +1 -3.55732997 +1 -3.83617298 +1
O 1.51315974 +1 -1.85607350 +1 -2.38134816 +1
O -1.45106278 +1 -1.87556154 +1 2.59595855 +1
O -1.45188816 +1 1.97728501 +1 3.06072939 +1
O 1.49377881 +1 1.93028236 +1 8.04850136 +1
O 1.51625362 +1 -0.52574632 +1 -0.21996194 +1
O -1.46134103 +1 -0.52633954 +1 0.45742072 +1
O 1.50140964 +1 0.59659298 +1 5.88519569 +1
O -1.47628035 +1 0.62682900 +1 5.20068137 +1
O -0.31529777 +1 -6.04719822 +1 1.58276804 +1
O 0.35501339 +1 -6.03599478 +1 -1.39290432 +1
O 0.33334550 +1 -4.92055685 +1 7.01957889 +1
O -0.32969938 +1 -4.90365296 +1 4.03567191 +1
O 1.48749163 +1 -6.05917728 +1 5.19092848 +1
O -1.49728234 +1 -6.05049892 +1 5.87656306 +1
O 1.48857953 +1 -4.87716611 +1 0.43707697 +1
O -1.48852613 +1 -4.89683791 +1 -0.25384941 +1
O -0.32859295 +1 -0.53933051 +1 7.04209234 +1
O 0.34489654 +1 -0.54050342 +1 4.06240988 +1
O 0.34905482 +1 0.63426844 +1 1.60876549 +1
O -0.31177690 +1 0.61332143 +1 -1.37959374 +1
H 1.47174145 +1 -1.07754528 +1 -1.09387099 +1
H -1.40601867 +1 -1.08209347 +1 1.32741043 +1
H 1.46360898 +1 1.15354970 +1 6.75161763 +1
H -1.41575913 +1 1.18255603 +1 4.32810509 +1
H -1.18452640 +1 -6.60420027 +1 1.53870283 +1
H 1.23388981 +1 -6.58285640 +1 -1.33542240 +1
H 1.20649230 +1 -4.37232897 +1 6.97180510 +1
H -1.20252522 +1 -4.34797308 +1 4.08069016 +1
H 1.44198713 +1 -6.61501389 +1 4.32181822 +1
H -1.43948669 +1 -6.60515953 +1 6.75021137 +1
H 1.42895986 +1 -4.31320811 +1 1.29898760 +1
H -1.43279191 +1 -4.34614977 +1 -1.13020896 +1
H -1.20891126 +1 -1.08495383 +1 6.99669046 +1
H 1.21073335 +1 -1.10109136 +1 4.11796438 +1
H 1.22400235 +1 1.18556733 +1 1.56260711 +1
H -1.18922435 +1 1.15474831 +1 -1.33936548 +1
H 2.00797059 +1 -1.03058453 +1 0.47970620 +1
H -1.95228855 +1 -1.03168940 +1 -0.24102112 +1
H 1.99245537 +1 1.09283258 +1 5.17844543 +1
H -1.97587342 +1 1.13540898 +1 5.89208972 +1
H 0.38817098 +1 -6.55629473 +1 2.06417529 +1
H -0.33265811 +1 -6.55520968 +1 -1.88513355 +1
H -0.36184757 +1 -4.40601941 +1 7.50805521 +1
H 0.37536633 +1 -4.40008624 +1 3.55329486 +1
H 1.97906567 +1 -6.56280839 +1 5.89316469 +1
H -1.98686320 +1 -6.56669318 +1 5.18340491 +1
H 1.98377355 +1 -4.37416836 +1 -0.26358998 +1
H -1.98196453 +1 -4.38197765 +1 0.43720500 +1
H 0.36689461 +1 -1.05293715 +1 7.52944488 +1
H -0.34938660 +1 -1.04867378 +1 3.56660689 +1
H -0.34880695 +1 1.15545559 +1 2.08652665 +1
H 0.38112149 +1 1.12218574 +1 -1.87740922 +1
Tv 0.00234408 +1 11.03019674 +1 0.03665112 +1
Tv -5.39874659 +1 0.01991904 +1 -5.43505723 +1
Tv 5.41901661 +1 0.00670980 +1 -5.41339606 +1