SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:10:52 2021
No. of days remaining = 363
Empirical Formula: O64 Fe16 S16 = 96 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(ii) sulfate (FeSO4) (ICSD 23507)
H=-221.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3499.15145 KCAL/MOL = -14640.44969 KJ/MOL
H.o.F. per unit cell = -218.69697 KCAL, for 16 unit cells, unit cell = O4 Fe1 S1
TOTAL ENERGY = -28147.92160 EV
ELECTRONIC ENERGY = -99125735.44835 EV
CORE-CORE REPULSION = 99097587.52675 EV
VOLUME OF UNIT CELL = 259.265 CUBIC ANGSTROMS
DENSITY = 3.892 GRAMS/CC
A = 6.713 ANGSTROMS
B = 8.013 ANGSTROMS
C = 4.820 ANGSTROMS
ALPHA = 89.847 DEGREES
BETA = 89.849 DEGREES
GAMMA = 90.124 DEGREES
VOLUME OF CLUSTER = 1037.06198 ANGSTROMS**3 = 624.533 CM**3/MOLE
GRADIENT NORM = 4.66145 = 0.47576 PER ATOM
NO. OF FILLED LEVELS = 304
IONIZATION POTENTIAL = 4.922332 EV
HOMO LUMO ENERGIES (EV) = -4.922 0.119
MOLECULAR WEIGHT = 2430.4736
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.15 GPa
Tv( 98) Pressure: 0.01 GPa
Tv( 99) Pressure: -0.06 GPa
SCF CALCULATIONS = 36
WALL-CLOCK TIME = 50 MINUTES AND 28.738 SECONDS
COMPUTATION TIME = 50 MINUTES AND 7.078 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(ii) sulfate (FeSO4) (ICSD 23507)
H=-221.9 hr=crc
Fe -0.08360665 +1 0.11302464 +1 -0.12086616 +1
Fe 3.27896721 +1 0.11204916 +1 -0.14215906 +1
Fe -0.08671637 +1 -4.53106121 +1 -0.23721613 +1
Fe 3.26053673 +1 -4.58670358 +1 -0.24329962 +1
S 1.59161534 +1 2.41903429 +1 1.38166748 +1
S -1.76248067 +1 -2.19896595 +1 -1.62077243 +1
S 1.56568529 +1 -2.20624724 +1 1.20557100 +1
S -1.69527733 +1 -6.84583452 +1 -1.72870962 +1
O 0.28934643 +1 1.76388596 +1 1.01966997 +1
O -0.46196298 +1 -1.54110887 +1 -1.25774944 +1
O 2.87740646 +1 1.76846427 +1 0.99615869 +1
O -3.05110773 +1 -1.55271623 +1 -1.23686755 +1
O 0.25239428 +1 -2.82142839 +1 0.81994051 +1
O -0.39933273 +1 -6.29293616 +1 -1.22418874 +1
O 2.84092351 +1 -2.87500646 +1 0.83969602 +1
O -2.98727334 +1 -6.29165360 +1 -1.26844105 +1
O 1.58893435 +1 3.87531469 +1 0.81492460 +1
O -1.74911923 +1 -2.41542366 +1 -3.17246989 +1
O 1.58046744 +1 2.63533221 +1 2.93361224 +1
O -1.75552009 +1 -3.65644091 +1 -1.05601193 +1
O 1.59670850 +1 -0.72453257 +1 0.73518870 +1
O -1.72536333 +1 -7.08955801 +1 -3.25057425 +1
O 1.49854495 +1 -2.05192437 +1 2.78860538 +1
O -1.59481858 +1 -8.36675168 +1 -1.12094113 +1
Fe 6.63212896 +1 0.08908089 +1 -0.10794764 +1
Fe 9.98452348 +1 0.07111097 +1 -0.06404859 +1
Fe 6.62138906 +1 -4.58286254 +1 -0.22965694 +1
Fe 9.98578307 +1 -4.58024492 +1 -0.20023229 +1
S 8.31532733 +1 2.40790858 +1 1.39991817 +1
S 4.95163114 +1 -2.23051671 +1 -1.61091298 +1
S 8.29910050 +1 -2.25049608 +1 1.27784887 +1
S 4.93557191 +1 -6.92204783 +1 -1.72335038 +1
O 7.02735947 +1 1.77091981 +1 0.99462038 +1
O 6.24198962 +1 -1.59687044 +1 -1.20719001 +1
O 9.61698606 +1 1.74858261 +1 1.04097658 +1
O 3.65436455 +1 -1.56435840 +1 -1.25121862 +1
O 7.01567793 +1 -2.88707594 +1 0.86135649 +1
O 6.21977227 +1 -6.29327914 +1 -1.29877734 +1
O 9.59686599 +1 -2.87830932 +1 0.86043492 +1
O 3.64106468 +1 -6.30245840 +1 -1.28818851 +1
O 8.32982508 +1 3.86617603 +1 0.84907059 +1
O 4.95524503 +1 -2.42082360 +1 -3.16232861 +1
O 8.30933496 +1 2.59606229 +1 2.95145992 +1
O 4.93307194 +1 -3.68938554 +1 -1.06252238 +1
O 8.29933043 +1 -0.76685991 +1 0.79158205 +1
O 4.94272353 +1 -7.06215074 +1 -3.27786653 +1
O 8.31132021 +1 -2.09967550 +1 2.83553257 +1
O 4.91904003 +1 -8.41243967 +1 -1.23344142 +1
Fe -0.05239685 +1 2.72244467 +1 -4.17336946 +1
Fe 3.28663524 +1 2.67605022 +1 -4.21464046 +1
Fe -0.07019185 +1 -1.99263730 +1 -4.30391052 +1
Fe 3.28565159 +1 -1.98914658 +1 -4.30967354 +1
S 1.67270818 +1 5.00334345 +1 -2.70392227 +1
S -1.77664616 +1 0.43907113 +1 -5.64023446 +1
S 1.53390074 +1 0.32438792 +1 -2.82097179 +1
S -1.72789685 +1 -4.31607835 +1 -5.75242484 +1
O 0.38011902 +1 4.14960241 +1 -3.10210493 +1
O -0.48545160 +1 1.29439371 +1 -5.24428201 +1
O 2.94197801 +1 4.34503559 +1 -3.08187542 +1
O -3.04843643 +1 1.09571797 +1 -5.26701993 +1
O 0.23421235 +1 -0.22809323 +1 -3.31799993 +1
O -0.41761049 +1 -3.69614228 +1 -5.36670805 +1
O 2.81943465 +1 -0.23537838 +1 -3.28919393 +1
O -3.00911154 +1 -3.65333475 +1 -5.39155551 +1
O 1.60453273 +1 6.42933248 +1 -3.26122585 +1
O -1.68920340 +1 0.24728377 +1 -7.17136810 +1
O 1.58503092 +1 5.19110109 +1 -1.17238995 +1
O -1.70580542 +1 -0.98404535 +1 -5.07705893 +1
O 1.43611652 +1 1.84732514 +1 -3.42497247 +1
O -1.65817334 +1 -4.46794351 +1 -7.33532289 +1
O 1.57037609 +1 0.56377423 +1 -1.29842894 +1
O -1.75183360 +1 -5.79749246 +1 -5.28167867 +1
Fe 6.66374419 +1 2.69830152 +1 -4.15871761 +1
Fe 10.03711939 +1 2.72725668 +1 -4.09941902 +1
Fe 6.65166411 +1 -1.98738356 +1 -4.28733249 +1
Fe 10.01191401 +1 -1.98077283 +1 -4.26704963 +1
S 8.34664459 +1 5.03826515 +1 -2.64922873 +1
S 4.98092560 +1 0.36152579 +1 -5.66389293 +1
S 8.34307761 +1 0.35455654 +1 -2.79562949 +1
S 4.97355365 +1 -4.32074630 +1 -5.79319228 +1
O 7.07441034 +1 4.38801848 +1 -3.06992927 +1
O 6.25601438 +1 1.00951115 +1 -5.24639507 +1
O 9.66326357 +1 4.41267848 +1 -3.01923688 +1
O 3.66672775 +1 0.99201689 +1 -5.29330692 +1
O 7.06046315 +1 -0.27609049 +1 -3.22083326 +1
O 6.25634650 +1 -3.68295243 +1 -5.37823572 +1
O 9.64185872 +1 -0.26222450 +1 -3.22461384 +1
O 3.67695321 +1 -3.69292655 +1 -5.37128187 +1
O 8.35776810 +1 6.50774017 +1 -3.17411847 +1
O 4.99574633 +1 0.17608922 +1 -7.21548025 +1
O 8.33273056 +1 5.22341000 +1 -1.09797370 +1
O 4.96764271 +1 -1.10659040 +1 -5.13606426 +1
O 8.35470104 +1 1.84483266 +1 -3.28436234 +1
O 4.95905153 +1 -4.46585494 +1 -7.35201168 +1
O 8.33416390 +1 0.49249275 +1 -1.24123817 +1
O 4.97323786 +1 -5.80677942 +1 -5.31409471 +1
Tv 13.42654736 +1 -0.03909532 +1 0.04025756 +1
Tv -0.01065432 +1 6.75587015 +1 4.30930219 +1
Tv 0.06491433 +1 5.20523669 +1 -8.11245320 +1