SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 10:53:56 2021
No. of days remaining = 363
Empirical Formula: O64 Ni16 Cr16 = 96 atoms
RELSCF=10 MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel chromate (NiCrO4) (ICSD 18116)
H=-274.1 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4389.62967 KCAL/MOL = -18366.21052 KJ/MOL
H.o.F. per unit cell = -274.35185 KCAL, for 16 unit cells, unit cell = O4 Ni1 Cr1
TOTAL ENERGY = -29372.36773 EV
ELECTRONIC ENERGY = -115397570.98426 EV
CORE-CORE REPULSION = 115368198.61654 EV
VOLUME OF UNIT CELL = 255.360 CUBIC ANGSTROMS
DENSITY = 4.544 GRAMS/CC
A = 5.527 ANGSTROMS
B = 8.808 ANGSTROMS
C = 5.246 ANGSTROMS
ALPHA = 90.080 DEGREES
BETA = 89.992 DEGREES
GAMMA = 90.040 DEGREES
VOLUME OF CLUSTER = 1021.44002 ANGSTROMS**3 = 615.125 CM**3/MOLE
GRADIENT NORM = 4.85958 = 0.49598 PER ATOM
NO. OF FILLED LEVELS = 320
IONIZATION POTENTIAL = 3.257815 EV
HOMO LUMO ENERGIES (EV) = -3.258 1.973
MOLECULAR WEIGHT = 2795.2576
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.01 GPa
Tv( 98) Pressure: 0.02 GPa
Tv( 99) Pressure: -0.04 GPa
SCF CALCULATIONS = 47
WALL-CLOCK TIME = 1 HOUR 5 MINUTES AND 27.000 SECONDS
COMPUTATION TIME = 1 HOUR 5 MINUTES AND 3.934 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=10 MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel chromate (NiCrO4) (ICSD 18116)
H=-274.1 hr=guess
Ni 0.33769173 +1 0.04993215 +1 -0.14967744 +1
Ni 3.09791812 +1 0.05052697 +1 -0.15110241 +1
Ni 0.32683911 +1 2.22449232 +1 4.49790282 +1
Ni 3.08912797 +1 2.22789147 +1 4.50050831 +1
Cr 1.71497895 +1 2.50793922 +1 1.52676386 +1
Cr -1.03493691 +1 -2.42473845 +1 -1.80459996 +1
Cr 1.71899250 +1 0.32777640 +1 -3.12451574 +1
Cr -1.05101612 +1 2.69609764 +1 -1.53090215 +1
O 0.43542114 +1 1.64382828 +1 0.93900830 +1
O 0.24727815 +1 -1.56144162 +1 -1.22691691 +1
O 2.99277119 +1 1.64573902 +1 0.93762843 +1
O -2.30257497 +1 -1.54348353 +1 -1.21334914 +1
O 0.44212444 +1 -0.54414120 +1 -3.70120745 +1
O 0.22747265 +1 3.56044959 +1 -0.94374171 +1
O 2.99883277 +1 -0.53754433 +1 -3.70855286 +1
O -2.32846575 +1 3.55866314 +1 -0.93843347 +1
O 1.70967557 +1 2.64623168 +1 3.25382184 +1
O -1.03807519 +1 -4.07553371 +1 -1.28309740 +1
O 1.70993983 +1 4.15728532 +1 0.99620937 +1
O -1.03899358 +1 -2.55971557 +1 -3.53059242 +1
O 1.71762152 +1 0.46302705 +1 -1.39679344 +1
O -1.03891499 +1 1.04913895 +1 -0.99717900 +1
O 1.71842308 +1 -0.94989916 +1 0.70221509 +1
O -1.03804236 +1 -0.36695214 +1 1.09498379 +1
Ni 5.85761280 +1 0.05224298 +1 -0.15090533 +1
Ni 8.62479578 +1 0.05855828 +1 -0.14797630 +1
Ni 5.85222283 +1 2.23215386 +1 4.50063454 +1
Ni 8.61619611 +1 2.23814272 +1 4.49911483 +1
Cr 7.22849463 +1 2.51174045 +1 1.52615901 +1
Cr 4.48269616 +1 -2.42142592 +1 -1.80612471 +1
Cr 7.24469900 +1 0.33530532 +1 -3.12158421 +1
Cr 4.47638309 +1 2.70317205 +1 -1.52928693 +1
O 5.94531002 +1 1.65400451 +1 0.94226586 +1
O 5.76053874 +1 -1.55395668 +1 -1.22392959 +1
O 8.49485025 +1 1.63376295 +1 0.92800868 +1
O 3.20341213 +1 -1.55269350 +1 -1.22696357 +1
O 5.96571139 +1 -0.53265270 +1 -3.70211511 +1
O 5.75342725 +1 3.56791708 +1 -0.94149495 +1
O 8.52212076 +1 -0.53745016 +1 -3.70143221 +1
O 3.19594773 +1 3.56596074 +1 -0.94290734 +1
O 7.23124033 +1 2.65117209 +1 3.25125718 +1
O 4.48711160 +1 -4.07252655 +1 -1.28118648 +1
O 7.23086498 +1 4.16037022 +1 0.99865398 +1
O 4.48664094 +1 -2.55409279 +1 -3.53352187 +1
O 7.23425526 +1 0.46596117 +1 -1.39538838 +1
O 4.47814477 +1 1.05297610 +1 -1.00029413 +1
O 7.23424515 +1 -0.94422734 +1 0.70159058 +1
O 4.47746479 +1 -0.36590077 +1 1.09515071 +1
Ni 0.33182919 +1 2.97516607 +1 -4.50433162 +1
Ni 3.09620627 +1 2.97880266 +1 -4.50338697 +1
Ni 0.32513563 +1 5.15460718 +1 0.14704398 +1
Ni 3.08865145 +1 5.15950700 +1 0.14603292 +1
Cr 1.70752334 +1 5.43277724 +1 -2.82655174 +1
Cr -1.04137083 +1 0.50217301 +1 -6.16044264 +1
Cr 1.71697065 +1 3.25530642 +1 -7.47781147 +1
Cr -1.05266353 +1 5.62440701 +1 -5.88335144 +1
O 0.43017464 +1 4.56878056 +1 -3.41381566 +1
O 0.23855580 +1 1.36864975 +1 -5.57960620 +1
O 2.98711757 +1 4.57243836 +1 -3.41540282 +1
O -2.31876862 +1 1.37162474 +1 -5.57995768 +1
O 0.43897273 +1 2.38594944 +1 -8.05988372 +1
O 0.22529037 +1 6.48837822 +1 -5.29393941 +1
O 2.99697928 +1 2.39059818 +1 -8.05851872 +1
O -2.33094136 +1 6.49027871 +1 -5.29757587 +1
O 1.70612055 +1 5.57307721 +1 -1.09981588 +1
O -1.03955517 +1 -1.14675435 +1 -5.63059638 +1
O 1.70557256 +1 7.08270034 +1 -3.35516608 +1
O -1.04065593 +1 0.36905135 +1 -7.88757850 +1
O 1.71472680 +1 3.39048119 +1 -5.75016947 +1
O -1.05122293 +1 3.97493194 +1 -5.35284360 +1
O 1.71563556 +1 1.97798511 +1 -3.65135227 +1
O -1.05097850 +1 2.55675433 +1 -3.25784136 +1
Ni 5.86074505 +1 2.98356322 +1 -4.50191203 +1
Ni 8.62347927 +1 2.98612064 +1 -4.50140144 +1
Ni 5.85122277 +1 5.16345378 +1 0.14871248 +1
Ni 8.61566248 +1 5.16471631 +1 0.15250549 +1
Cr 7.23602601 +1 5.44216461 +1 -2.82340988 +1
Cr 4.48428387 +1 0.51002305 +1 -6.15811025 +1
Cr 7.24263256 +1 3.26337080 +1 -7.47634329 +1
Cr 4.47237334 +1 5.63083737 +1 -5.88169910 +1
O 5.95648758 +1 4.58049358 +1 -3.41084161 +1
O 5.76253796 +1 1.37923562 +1 -5.57687759 +1
O 8.51206945 +1 4.57764968 +1 -3.41299640 +1
O 3.20531282 +1 1.37711522 +1 -5.57949013 +1
O 5.96312224 +1 2.39388109 +1 -8.05397191 +1
O 5.75029265 +1 6.49599837 +1 -5.29544394 +1
O 8.51891680 +1 2.39588632 +1 -8.06284625 +1
O 3.19217739 +1 6.49175421 +1 -5.29538912 +1
O 7.23646382 +1 5.57997873 +1 -1.09604590 +1
O 4.48705510 +1 -1.14098772 +1 -5.63234393 +1
O 7.23493207 +1 7.09112946 +1 -3.35629761 +1
O 4.48553104 +1 0.37355255 +1 -7.88559364 +1
O 7.24238513 +1 3.39748991 +1 -5.74854287 +1
O 4.47702973 +1 3.98115091 +1 -5.35149780 +1
O 7.24408975 +1 1.98537833 +1 -3.64913312 +1
O 4.47800661 +1 2.56533357 +1 -3.25735920 +1
Tv 11.05408794 +1 0.01443293 +1 0.00420714 +1
Tv -0.01749464 +1 7.30066600 +1 4.92720353 +1
Tv -0.00282606 +1 5.85681432 +1 -8.70411850 +1