SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 11:33:20 2021
No. of days remaining = 364
Empirical Formula: Cr54 = 54 atoms
MS=54 UHF MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium (Cr) (ICSD 64711) bcc
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1710.79271 KCAL/MOL = -7157.95672 KJ/MOL
H.o.F. per unit cell = -31.68135 KCAL, for 54 unit cells, unit cell = Cr1
TOTAL ENERGY = -14662.76157 EV
ELECTRONIC ENERGY = -29581308.49932 EV
CORE-CORE REPULSION = 29566645.73775 EV
VOLUME OF UNIT CELL = 37.763 CUBIC ANGSTROMS
DENSITY = 4.573 GRAMS/CC
A = 3.357 ANGSTROMS
B = 2.906 ANGSTROMS
C = 3.877 ANGSTROMS
ALPHA = 90.176 DEGREES
BETA = 93.355 DEGREES
GAMMA = 89.987 DEGREES
VOLUME OF CLUSTER = 1019.61215 ANGSTROMS**3 = 614.024 CM**3/MOLE
GRADIENT NORM = 4.72652 = 0.64320 PER ATOM
(SZ) = 54.000000
(S**2) = 3000.821367
NO. OF ALPHA ELECTRONS = 216
NO. OF BETA ELECTRONS = 108
IONIZATION POTENTIAL = 3.720308 EV
ALPHA SOMO LUMO (EV) = -5.075 0.253
BETA SOMO LUMO (EV) = -3.720 0.116
MOLECULAR WEIGHT = 2807.7840
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.04 GPa
Tv( 56) Pressure: 0.07 GPa
Tv( 57) Pressure: 0.15 GPa
SCF CALCULATIONS = 33
WALL-CLOCK TIME = 1 HOUR 21 MINUTES AND 38.461 SECONDS
COMPUTATION TIME = 1 HOUR 21 MINUTES AND 4.208 SECONDS
FINAL GEOMETRY OBTAINED
MS=54 UHF MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium (Cr) (ICSD 64711) bcc
h=0 hr=element
Cr -0.63816345 +1 0.55539139 +1 -0.79628602 +1
Cr -3.42579651 +1 -0.51087527 +1 -0.45493755 +1
Cr 1.36422937 +1 2.76711981 +1 -0.56042680 +1
Cr -1.56018912 +1 3.32482544 +1 -1.15415447 +1
Cr 3.23177641 +1 5.06201591 +1 -0.27961719 +1
Cr 0.32885036 +1 5.59662425 +1 -0.93171195 +1
Cr 1.03776526 +1 -0.67009066 +1 -2.89326777 +1
Cr -1.78477940 +1 -1.64022292 +1 -2.54181629 +1
Cr 2.94708084 +1 1.59705019 +1 -2.62109764 +1
Cr 0.09158221 +1 2.17858467 +1 -3.27935026 +1
Cr 4.89258712 +1 3.87231445 +1 -2.37508151 +1
Cr 2.00215000 +1 4.41286446 +1 -2.99291511 +1
Cr 2.73149107 +1 -1.81955800 +1 -4.91859691 +1
Cr -0.07199020 +1 -2.88614654 +1 -4.56949456 +1
Cr 4.66559602 +1 0.41260052 +1 -4.69838342 +1
Cr 1.74128089 +1 1.00111005 +1 -5.29766807 +1
Cr 6.56361676 +1 2.68099561 +1 -4.42858160 +1
Cr 3.65355170 +1 3.20139688 +1 -5.06365925 +1
Cr 1.59685633 +1 -1.69021971 +1 2.27164473 +1
Cr -1.27390779 +1 -1.09688374 +1 1.61157402 +1
Cr 3.50283648 +1 0.56573603 +1 2.48910610 +1
Cr 0.63511587 +1 1.13551908 +1 1.88780338 +1
Cr 5.33003797 +1 4.43725918 +1 1.76540450 +1
Cr 2.51274893 +1 3.39982634 +1 2.12570476 +1
Cr 3.30172983 +1 -2.85748584 +1 0.19387356 +1
Cr 0.44255309 +1 -2.29461353 +1 -0.42689818 +1
Cr 5.17912645 +1 -0.58146454 +1 0.38884588 +1
Cr 2.23442887 +1 -0.04680321 +1 -0.16735641 +1
Cr 7.00240912 +1 3.25354039 +1 -0.27390363 +1
Cr 4.20626638 +1 2.22075407 +1 0.04004544 +1
Cr 4.91943085 +1 -4.00223374 +1 -1.87214680 +1
Cr 2.02492997 +1 -3.42887936 +1 -2.52379572 +1
Cr 6.85771459 +1 -1.78831003 +1 -1.63978213 +1
Cr 3.95754774 +1 -1.19671434 +1 -2.27082488 +1
Cr 8.67741913 +1 2.07620942 +1 -2.39475654 +1
Cr 5.87574814 +1 1.07325057 +1 -2.05499649 +1
Cr 3.82331539 +1 -3.90457593 +1 5.30082311 +1
Cr 0.93041746 +1 -3.32924737 +1 4.70524400 +1
Cr 5.58100236 +1 -0.05828707 +1 4.58037841 +1
Cr 2.81709689 +1 -1.10009331 +1 4.90862469 +1
Cr 7.55721294 +1 2.17985704 +1 4.82772302 +1
Cr 4.63270707 +1 2.78626834 +1 4.18502575 +1
Cr 5.49955445 +1 -5.09708683 +1 3.23731374 +1
Cr 2.61022886 +1 -4.51510795 +1 2.60816483 +1
Cr 7.29655085 +1 -1.18163485 +1 2.48875892 +1
Cr 4.49731765 +1 -2.29361690 +1 2.88445088 +1
Cr 9.23755772 +1 1.02653641 +1 2.75009959 +1
Cr 6.30807184 +1 1.63970869 +1 2.18179392 +1
Cr 7.19049057 +1 -6.25703640 +1 1.18625325 +1
Cr 4.28429540 +1 -5.65311217 +1 0.52161143 +1
Cr 8.97821354 +1 -2.34715622 +1 0.42978634 +1
Cr 6.19857150 +1 -3.44335345 +1 0.81097622 +1
Cr 10.86653953 +1 -0.13178520 +1 0.69381052 +1
Cr 7.97013377 +1 0.52164012 +1 0.08483551 +1
Tv 5.63387467 +1 8.34587785 +1 -0.21119745 +1
Tv 5.00163664 +1 -3.53095490 +1 -6.20706025 +1
Tv 6.54778691 +1 -5.03418777 +1 8.19010106 +1