SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Thu Feb 25 01:02:56 2021
No. of days remaining = 363
Empirical Formula: O64 Mn24 P16 = 104 atoms
RELSCF=100 MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese phosphate (Mn3(PO4)2) (ICSD 1322074)
H=-744.9 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6045.75127 KCAL/MOL = -25295.42330 KJ/MOL
H.o.F. per unit cell = -755.71891 KCAL, for 8 unit cells, unit cell = O8 Mn3 P2
TOTAL ENERGY = -27409.89202 EV
ELECTRONIC ENERGY = -161280938.40175 EV
CORE-CORE REPULSION = 161253528.50973 EV
VOLUME OF UNIT CELL = 234.735 CUBIC ANGSTROMS
DENSITY = 5.019 GRAMS/CC
A = 8.466 ANGSTROMS
B = 5.767 ANGSTROMS
C = 5.310 ANGSTROMS
ALPHA = 92.643 DEGREES
BETA = 114.512 DEGREES
GAMMA = 93.469 DEGREES
VOLUME OF CLUSTER = 938.94045 ANGSTROMS**3 = 565.443 CM**3/MOLE
GRADIENT NORM = 33.26269 = 3.26168 PER ATOM
NO. OF FILLED LEVELS = 316
IONIZATION POTENTIAL = 4.803509 EV
HOMO LUMO ENERGIES (EV) = -4.804 -1.039
MOLECULAR WEIGHT = 2838.0538
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.92 GPa
Tv( 106) Pressure: -0.01 GPa
Tv( 107) Pressure: 0.00 GPa
SCF CALCULATIONS = 534
WALL-CLOCK TIME = 19 HOURS 0 MINUTE AND 20.086 SECONDS
COMPUTATION TIME = 18 HOURS 43 MINUTES AND 55.547 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=100 MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese phosphate (Mn3(PO4)2) (ICSD 1322074)
H=-744.9 hr=dean
O -0.42391896 +1 -0.26766858 +1 -0.07362182 +1
O -2.82315022 +1 3.31927017 +1 -1.06869429 +1
O -3.52558167 +1 -1.89454608 +1 -2.16636240 +1
O -0.59711736 +1 3.91914013 +1 -0.59911938 +1
O 0.64364811 +1 1.47242877 +1 0.77406382 +1
O -2.21883217 +1 1.14868824 +1 -0.47330163 +1
O -0.52736289 +1 4.82871911 +1 1.52245240 +1
O -1.59151321 +1 -2.32817013 +1 -2.20423650 +1
Mn 2.72980277 +1 2.02160915 +1 2.29260532 +1
Mn -1.08926220 +1 0.61082980 +1 1.22677750 +1
Mn 1.34343332 +1 2.84894332 +1 -3.31505174 +1
Mn -2.05636481 +1 -0.57249371 +1 3.74939808 +1
O -0.52695041 +1 0.49603896 +1 -2.10155971 +1
O -1.01063803 +1 2.31657601 +1 2.24767905 +1
O -3.20006311 +1 -1.68646735 +1 -0.27335147 +1
O 1.95489069 +1 3.80444802 +1 0.81789451 +1
O -0.55840300 +1 0.18677852 +1 3.01058301 +1
O 0.61124108 +1 2.37511278 +1 -1.50062415 +1
O -2.62534221 +1 0.14305071 +1 2.05275835 +1
O 3.63545027 +1 1.94629492 +1 0.55712413 +1
P -3.68752882 +1 2.03497321 +1 -0.27527792 +1
P 0.88417153 +1 0.78901101 +1 -0.86658262 +1
P -3.62517547 +1 -1.22217725 +1 1.25938779 +1
P -5.17244633 +1 -2.14398949 +1 -2.02480024 +1
Mn -1.97684411 +1 -0.61071369 +1 -1.28121542 +1
Mn 0.20586793 +1 3.28098084 +1 1.05782944 +1
O -4.77616046 +1 1.35208888 +1 -4.41549841 +1
O -6.98091153 +1 3.89770804 +1 -5.25637514 +1
O -7.98866135 +1 -0.81515635 +1 -6.60561562 +1
O -4.86215385 +1 4.27860784 +1 -4.37212479 +1
O -2.51235640 +1 2.56714227 +1 -3.21784984 +1
O -6.79139060 +1 1.84074905 +1 -4.47089279 +1
O -4.63017311 +1 5.60514371 +1 -2.59469028 +1
O -6.01140864 +1 -1.97638776 +1 -5.83241647 +1
Mn -1.25607362 +1 2.39631887 +1 -1.72408264 +1
Mn -5.77063943 +1 1.60720451 +1 -2.92298331 +1
Mn -2.80688178 +1 3.15311530 +1 -7.13788325 +1
Mn -6.13671685 +1 0.09877717 +1 -0.30607885 +1
O -5.51363653 +1 1.05059544 +1 -6.24748962 +1
O -5.40449218 +1 3.25342713 +1 -2.28658030 +1
O -7.67606144 +1 -1.32446188 +1 -4.27576106 +1
O -2.51199312 +1 4.84462901 +1 -3.88077719 +1
O -5.32679763 +1 1.66045147 +1 -0.83893532 +1
O -3.60308984 +1 2.98843404 +1 -5.47392703 +1
O -6.71444507 +1 0.37965308 +1 -2.25554240 +1
O -0.45968729 +1 2.67846166 +1 -3.49366340 +1
P -8.20772603 +1 2.78338285 +1 -4.35068705 +1
P -3.12329410 +1 1.51992379 +1 -4.40685394 +1
P -7.94028658 +1 -0.74107176 +1 -2.69946264 +1
P -9.24347976 +1 -1.88681780 +1 -5.97393871 +1
Mn -6.81876659 +1 0.05275932 +1 -5.38640421 +1
Mn -3.72263499 +1 3.87220393 +1 -2.69797919 +1
O 3.07389566 +1 -2.47271409 +1 -3.52640431 +1
O 0.62525518 +1 1.23135913 +1 -4.50013521 +1
O -0.01907724 +1 -3.97319115 +1 -5.53128327 +1
O 2.77100739 +1 1.71169821 +1 -4.03264340 +1
O 4.06700672 +1 -0.72066924 +1 -2.68151616 +1
O 1.31745367 +1 -0.93256463 +1 -3.87228868 +1
O 2.67332647 +1 2.48486233 +1 -1.90424307 +1
O 1.87793177 +1 -4.45725566 +1 -5.45699996 +1
Mn 6.23881175 +1 -0.12706590 +1 -1.10292219 +1
Mn 2.38944112 +1 -1.57593960 +1 -2.16386067 +1
Mn 4.73551671 +1 0.69026175 +1 -6.87516147 +1
Mn 1.46295910 +1 -2.78920310 +1 0.39610105 +1
O 2.90204896 +1 -1.53954057 +1 -5.56597916 +1
O 2.46407895 +1 0.13022996 +1 -1.18353111 +1
O 0.88401843 +1 -3.80711016 +1 -3.30829439 +1
O 5.10006337 +1 2.17702335 +1 -3.34764161 +1
O 2.84899634 +1 -1.95441727 +1 -0.40802639 +1
O 4.07766993 +1 0.25349422 +1 -4.99341739 +1
O 0.76021840 +1 -2.14696514 +1 -1.33845288 +1
O 7.02911084 +1 0.08112464 +1 -2.85512532 +1
P -0.18352162 +1 -0.06880985 +1 -3.67469410 +1
P 4.31197476 +1 -1.32290466 +1 -4.31655844 +1
P -0.22012829 +1 -3.23606464 +1 -2.22706397 +1
P -1.70114853 +1 -4.31007476 +1 -5.42996140 +1
Mn 1.56658290 +1 -2.67339907 +1 -4.73471631 +1
Mn 3.69770845 +1 1.12818294 +1 -2.44260754 +1
O -1.37775775 +1 -0.84341597 +1 -7.90967545 +1
O -3.30540441 +1 1.89559922 +1 -8.98442820 +1
O -4.38243736 +1 -3.13236946 +1 -9.99218946 +1
O -1.35260144 +1 2.20494038 +1 -7.79994329 +1
O 0.79578590 +1 0.36814828 +1 -6.54504733 +1
O -3.34747351 +1 -0.22125805 +1 -7.92450707 +1
O -1.12625718 +1 3.50831083 +1 -6.02219143 +1
O -2.50751231 +1 -4.07085744 +1 -9.32563589 +1
Mn 2.18202109 +1 0.33596081 +1 -5.19731712 +1
Mn -2.30130146 +1 -0.47418134 +1 -6.35669605 +1
Mn 0.64918429 +1 1.03557656 +1 -10.54344299 +1
Mn -2.63100122 +1 -1.99034479 +1 -3.79868273 +1
O -1.93359419 +1 -1.02086952 +1 -9.73737131 +1
O -1.97588580 +1 1.18853603 +1 -5.71176230 +1
O -4.22137425 +1 -3.44079812 +1 -7.78928954 +1
O 0.94598997 +1 2.74915752 +1 -7.29965217 +1
O -1.75825016 +1 -0.45334822 +1 -4.32708855 +1
O -0.13715091 +1 0.80747474 +1 -8.89143402 +1
O -3.22724825 +1 -1.68718703 +1 -5.72427758 +1
O 2.84174474 +1 0.59180992 +1 -7.01282102 +1
P -4.77576691 +1 0.70907205 +1 -7.74557619 +1
P 0.32494473 +1 -0.70784879 +1 -7.79021032 +1
P -4.45208580 +1 -2.88640220 +1 -6.13291108 +1
P -5.80766621 +1 -4.07925118 +1 -9.42182479 +1
Mn -3.21211641 +1 -2.06931222 +1 -8.77711514 +1
Mn -0.27337278 +1 1.76629112 +1 -6.14309884 +1
Tv 0.65852654 +1 8.38486626 +1 0.96972251 +1
Tv -8.25132838 +1 0.86994474 +1 -8.01073840 +1
Tv 6.91928246 +1 -4.19717412 +1 -6.87772877 +1