SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 10:57:22 2021
No. of days remaining = 364
Empirical Formula: Cr24 F72 = 96 atoms
MERS=(1,2,2) UHF MS=36 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(iii) trifluoride (CrF3)
h=-277.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6706.31978 KCAL/MOL = -28059.24197 KJ/MOL
H.o.F. per unit cell = -279.42999 KCAL, for 24 unit cells, unit cell = Cr1 F3
TOTAL ENERGY = -40144.07058 EV
ELECTRONIC ENERGY = -262099063.51302 EV
CORE-CORE REPULSION = 262058919.44244 EV
VOLUME OF UNIT CELL = 172.953 CUBIC ANGSTROMS
DENSITY = 6.279 GRAMS/CC
A = 18.888 ANGSTROMS
B = 3.947 ANGSTROMS
C = 3.119 ANGSTROMS
ALPHA = 129.271 DEGREES
BETA = 74.534 DEGREES
GAMMA = 96.283 DEGREES
VOLUME OF CLUSTER = 691.81115 ANGSTROMS**3 = 416.618 CM**3/MOLE
GRADIENT NORM = 4.95241 = 0.50545 PER ATOM
(SZ) = 36.000000
(S**2) = 1332.381019
NO. OF ALPHA ELECTRONS = 360
NO. OF BETA ELECTRONS = 288
IONIZATION POTENTIAL = 7.960263 EV
ALPHA SOMO LUMO (EV) = -7.960 -0.338
BETA SOMO LUMO (EV) = -12.655 -1.291
MOLECULAR WEIGHT = 2615.7888
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.50 GPa
Tv( 98) Pressure: -0.05 GPa
Tv( 99) Pressure: 0.02 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 26 MINUTES AND 3.856 SECONDS
COMPUTATION TIME = 25 MINUTES AND 54.873 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) UHF MS=36 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(iii) trifluoride (CrF3)
h=-277.0 hr=crc
Cr -0.60980576 +1 1.21871617 +1 -0.02891738 +1
Cr 1.97915741 +1 0.06715260 +1 2.02034445 +1
Cr -5.77863484 +1 3.54363886 +1 -5.17678478 +1
Cr -3.14870923 +1 2.37165263 +1 -2.28893119 +1
Cr 4.58034739 +1 -1.14213574 +1 4.60336481 +1
F 3.04829758 +1 0.42074727 +1 3.57783635 +1
F 4.52066644 +1 -0.54265933 +1 2.38015844 +1
F 2.98810455 +1 -1.48196002 +1 1.26944927 +1
F -3.81048672 +1 1.99610482 +1 -4.04349093 +1
F -4.46380537 +1 0.98969832 +1 -2.03392697 +1
F -4.08320725 +1 3.91039128 +1 -1.56734810 +1
F -2.13739573 +1 2.75666173 +1 -0.67787447 +1
F -2.42046564 +1 0.63066818 +1 -0.82133669 +1
F -2.43068797 +1 0.93027523 +1 1.13966356 +1
F 6.55967759 +1 -2.69858305 +1 5.68662359 +1
F 6.61205829 +1 -0.41273065 +1 6.21972054 +1
F 6.47752008 +1 -1.03959927 +1 4.27397632 +1
F -7.33942441 +1 5.09015330 +1 -6.15768620 +1
F -7.73723212 +1 2.77323606 +1 -6.55437559 +1
F -5.43714399 +1 2.66906401 +1 -2.69234933 +1
F 1.39408680 +1 -0.39569437 +1 0.17138093 +1
F 1.24111625 +1 1.59914782 +1 0.59899297 +1
F 1.41422636 +1 1.62944142 +1 -1.37513186 +1
Cr -8.37313576 +1 4.71458921 +1 -7.73078988 +1
Cr -0.41212198 +1 0.97231335 +1 -3.96770484 +1
Cr 2.17914323 +1 -0.18156859 +1 -1.91917041 +1
Cr -5.58241281 +1 3.30055374 +1 -9.11757710 +1
Cr -2.95144627 +1 2.12105124 +1 -6.22359217 +1
Cr 4.77750269 +1 -1.38565944 +1 0.66372985 +1
F 3.24196620 +1 0.17050352 +1 -0.36029827 +1
F 4.71100688 +1 -0.78237719 +1 -1.56002200 +1
F 3.18710215 +1 -1.73501691 +1 -2.66676992 +1
F -3.60760408 +1 1.74514264 +1 -7.98009639 +1
F -5.22978664 +1 2.41099780 +1 -6.61783174 +1
F -5.85419525 +1 4.13950918 +1 -7.39835864 +1
F -1.94179439 +1 2.50453008 +1 -4.61034983 +1
F -2.22212504 +1 0.37889107 +1 -4.75784797 +1
F -2.23786465 +1 0.68060324 +1 -2.79675682 +1
F 6.76324593 +1 -2.95069691 +1 1.74840873 +1
F 6.81412260 +1 -0.66447935 +1 2.28556670 +1
F 6.67452370 +1 -1.28504771 +1 0.33679052 +1
F -7.14459141 +1 4.83815197 +1 -10.09368539 +1
F -7.53693879 +1 2.52164370 +1 -10.48791419 +1
F -7.37085766 +1 3.19089956 +1 -8.54159684 +1
F 1.59593366 +1 -0.64593333 +1 -3.76976811 +1
F 1.43904803 +1 1.34812701 +1 -3.33739160 +1
F 1.61510771 +1 1.38633209 +1 -5.31070084 +1
Cr -8.17265796 +1 4.46740230 +1 -11.66966465 +1
Cr 0.35650516 +1 3.52989276 +1 1.85354547 +1
Cr 2.92135847 +1 2.32589261 +1 3.90553477 +1
Cr -4.81745793 +1 5.84884413 +1 -3.29635452 +1
Cr -2.18308642 +1 4.68079147 +1 -0.40126821 +1
Cr 5.54382514 +1 1.16806921 +1 6.48456089 +1
F 3.34884823 +1 1.36798316 +1 5.51423545 +1
F 4.74369708 +1 2.42856649 +1 3.09655628 +1
F 4.97072132 +1 0.70520258 +1 4.30572981 +1
F -2.34131410 +1 5.31341960 +1 -2.19761214 +1
F -3.94742834 +1 4.50920752 +1 0.38479722 +1
F -3.83486906 +1 6.26395109 +1 -0.84954534 +1
F -1.81892220 +1 3.75235841 +1 1.26397456 +1
F -0.86823705 +1 2.07673775 +1 1.73796043 +1
F -0.42120828 +1 3.31685228 +1 3.66166853 +1
F 8.02290079 +1 0.61378031 +1 7.52941991 +1
F 7.04552511 +1 2.31187024 +1 6.92589980 +1
F 6.72667312 +1 1.34410112 +1 4.98590022 +1
F -7.02761450 +1 6.07593868 +1 -4.21807226 +1
F -6.06073474 +1 4.39846080 +1 -3.46830040 +1
F -5.60311782 +1 5.65323729 +1 -1.54229165 +1
F 2.87472947 +1 2.95163641 +1 2.01276082 +1
F 1.87121893 +1 4.64420583 +1 2.31248084 +1
F 1.57199914 +1 3.70867743 +1 0.37159985 +1
Cr -7.41400481 +1 7.01055786 +1 -5.84656607 +1
Cr 0.55363545 +1 3.27964323 +1 -2.08001959 +1
Cr 3.11977653 +1 2.07551403 +1 -0.03049219 +1
Cr -4.62021050 +1 5.59726666 +1 -7.22776217 +1
Cr -1.98372667 +1 4.43241722 +1 -4.34131862 +1
Cr 5.74347853 +1 0.91737421 +1 2.55210544 +1
F 3.54822696 +1 1.11246212 +1 1.57784748 +1
F 4.94039674 +1 2.18406139 +1 -0.84319971 +1
F 5.16415193 +1 0.46271930 +1 0.36402522 +1
F -3.88188381 +1 3.66274919 +1 -5.50144489 +1
F -3.74937892 +1 4.26570152 +1 -3.55331819 +1
F -3.63575045 +1 6.02434219 +1 -4.78972918 +1
F -1.61028753 +1 3.49742036 +1 -2.68236184 +1
F -0.66772221 +1 1.82050293 +1 -2.19676347 +1
F -0.22250982 +1 3.06829709 +1 -0.26924071 +1
F 8.20804342 +1 0.37779984 +1 3.59643226 +1
F 7.23934044 +1 2.07317487 +1 2.97936749 +1
F 6.92301924 +1 1.08623016 +1 1.04964618 +1
F -5.25435445 +1 7.52455306 +1 -8.70551142 +1
F -6.82564841 +1 5.81373848 +1 -8.16110590 +1
F -5.40605797 +1 5.40143021 +1 -5.47312758 +1
F 3.06623084 +1 2.70795667 +1 -1.91990766 +1
F 2.06652933 +1 4.40273423 +1 -1.62970079 +1
F 1.76748804 +1 3.45706520 +1 -3.56207177 +1
Cr -7.21661886 +1 6.75933609 +1 -9.78539412 +1
Tv 18.29236063 +1 -3.43347026 +1 3.21791249 +1
Tv 0.39927526 +1 -0.49492953 +1 -7.86892323 +1
Tv 1.91515278 +1 4.58583363 +1 3.77016250 +1