SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 21:42:51 2021
No. of days remaining = 365
Empirical Formula: O56 Cr16 Na16 = 88 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium dichromate (Na2Cr2O7) (ICSD 2534)
h=-473.7 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4314.05390 KCAL/MOL = -18050.00150 KJ/MOL
H.o.F. per unit cell = -539.25674 KCAL, for 8 unit cells, unit cell = O7 Cr2 Na2
TOTAL ENERGY = -21055.97980 EV
ELECTRONIC ENERGY = -68495890.37393 EV
CORE-CORE REPULSION = 68474834.39413 EV
VOLUME OF UNIT CELL = 591.292 CUBIC ANGSTROMS
DENSITY = 2.943 GRAMS/CC
A = 10.067 ANGSTROMS
B = 9.722 ANGSTROMS
C = 7.167 ANGSTROMS
ALPHA = 111.388 DEGREES
BETA = 115.102 DEGREES
GAMMA = 79.980 DEGREES
VOLUME OF CLUSTER = 1182.58303 ANGSTROMS**3 = 712.168 CM**3/MOLE
GRADIENT NORM = 4.53680 = 0.48362 PER ATOM
NO. OF FILLED LEVELS = 224
IONIZATION POTENTIAL = 10.426609 EV
HOMO LUMO ENERGIES (EV) = -10.427 -0.879
MOLECULAR WEIGHT = 2095.7387
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.09 GPa
Tv( 90) Pressure: -0.01 GPa
Tv( 91) Pressure: 0.01 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 5 MINUTES AND 29.906 SECONDS
COMPUTATION TIME = 5 MINUTES AND 24.352 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium dichromate (Na2Cr2O7) (ICSD 2534)
h=-473.7 hr=guess
Cr 0.37468516 +1 0.59468503 +1 -0.16020696 +1
Cr 0.55719499 +1 -2.60496418 +1 0.03425955 +1
Cr -1.46522246 +1 -6.01567714 +1 -2.56408287 +1
Cr -5.80690413 +1 3.24284793 +1 -4.15955027 +1
Cr 0.10454911 +1 3.53201013 +1 -0.84724078 +1
Cr -4.17245271 +1 6.63483679 +1 -1.11434269 +1
Cr -0.73263990 +1 -2.91283798 +1 -2.94444443 +1
Cr -5.67544737 +1 -0.18020930 +1 -3.23510780 +1
O 1.22478523 +1 -0.79611292 +1 -0.67443647 +1
O -0.73016899 +1 -1.85192563 +1 0.70003167 +1
O -0.89254515 +1 -7.58063326 +1 -2.96227373 +1
O -7.10764238 +1 3.81478909 +1 -3.33193035 +1
O -1.12325653 +1 0.23844771 +1 -0.66279034 +1
O -5.64485477 +1 -3.50951719 +1 -5.14276551 +1
O 0.17384102 +1 7.17345863 +1 2.09353274 +1
O -4.28623846 +1 3.23100539 +1 -3.53220403 +1
O 0.55233095 +1 0.23154611 +1 1.49734563 +1
O 0.56550018 +1 -2.94353832 +1 -1.70100377 +1
O -0.84753015 +1 -6.10478067 +1 -0.93603258 +1
O 1.74644486 +1 3.83835279 +1 0.04565613 +1
O 0.90330503 +1 4.24909579 +1 -2.38536699 +1
O -4.22118231 +1 5.01983050 +1 -0.93066616 +1
O 0.50649521 +1 -1.93142697 +1 -3.89565904 +1
O 2.15473615 +1 -0.95919267 +1 3.07431782 +1
O -0.55812072 +1 4.86615735 +1 -0.20460611 +1
O -2.81858849 +1 6.67245262 +1 -2.10787245 +1
O -1.61543365 +1 -1.66732800 +1 -2.38951526 +1
O -4.37810947 +1 -0.12101375 +1 -4.29821209 +1
O -1.22248697 +1 3.07435403 +1 -1.74834471 +1
O -3.33524597 +1 7.03354502 +1 0.45909714 +1
O -1.49574655 +1 -3.04738561 +1 -4.57308124 +1
O -4.92570964 +1 0.42880276 +1 -1.74768282 +1
O -0.25119886 +1 2.31986033 +1 0.40916670 +1
O -4.41670715 +1 8.54086663 +1 -1.28407336 +1
O -1.73949944 +1 -4.15730502 +1 -2.22121364 +1
O -6.09768210 +1 1.60127394 +1 -3.76705580 +1
Na 3.94278772 +1 5.18842687 +1 -0.83064144 +1
Na -2.79774585 +1 -8.18427710 +1 0.66933843 +1
Na 2.61834343 +1 -1.33567645 +1 -2.77670777 +1
Na -0.96641451 +1 -1.46486103 +1 3.21239424 +1
Na -1.72131824 +1 5.58934231 +1 1.81433880 +1
Na -2.25510726 +1 4.41245488 +1 -3.52972924 +1
Na -3.18082424 +1 -1.08711392 +1 -0.45804282 +1
Na -3.57264830 +1 -2.36430732 +1 -5.55461570 +1
Cr -5.14844804 +1 3.85832974 +1 2.15863262 +1
Cr -4.96615741 +1 0.65798046 +1 2.35743803 +1
Cr -6.42914059 +1 -2.79639843 +1 0.40693844 +1
Cr -10.77260421 +1 6.46460177 +1 -1.19509414 +1
Cr -4.88126930 +1 7.33428941 +1 1.64946885 +1
Cr -9.15767630 +1 10.43673828 +1 1.38983458 +1
Cr -6.56173831 +1 0.62216331 +1 -0.51774249 +1
Cr -11.50158043 +1 3.36136578 +1 -0.81700174 +1
O -3.86331759 +1 3.10356444 +1 1.49094951 +1
O -5.81695397 +1 2.04807592 +1 2.87104926 +1
O -5.12589655 +1 -3.36881356 +1 -0.41625328 +1
O -11.34886043 +1 8.02864874 +1 -0.79352010 +1
O -6.59137353 +1 3.95835320 +1 1.38295113 +1
O -11.11388302 +1 0.21298027 +1 -3.09184685 +1
O -4.76280479 +1 10.73910601 +1 4.06618630 +1
O -9.22748206 +1 6.79709401 +1 -1.55908138 +1
O -5.15814814 +1 4.19680515 +1 3.89340041 +1
O -5.14319526 +1 1.01917400 +1 0.69902626 +1
O -6.33749236 +1 -2.58986372 +1 2.15225699 +1
O -3.74107275 +1 7.36092025 +1 3.12542120 +1
O -4.83447658 +1 8.94920452 +1 1.46419648 +1
O -9.95852587 +1 9.71922166 +1 2.92615092 +1
O -6.74657236 +1 2.20216672 +1 -0.88068472 +1
O -5.09222839 +1 3.18207619 +1 6.08636871 +1
O -6.23383694 +1 7.29734835 +1 2.64499312 +1
O -8.49245618 +1 9.10220453 +1 0.75117210 +1
O -7.85922640 +1 0.56484787 +1 0.54530423 +1
O -10.62024605 +1 2.11498702 +1 -1.37243995 +1
O -5.71828061 +1 6.93699232 +1 0.07477704 +1
O -7.83312715 +1 10.89558413 +1 2.29535915 +1
O -7.31121351 +1 0.01021871 +1 -2.00456897 +1
O -10.73535288 +1 3.49890040 +1 0.80916217 +1
O -4.63468586 +1 5.42833456 +1 1.81929635 +1
O -8.79915473 +1 11.64845037 +1 0.13426472 +1
O -6.13302547 +1 -1.15448360 +1 0.01889030 +1
O -10.49652260 +1 4.60575377 +1 -1.54463122 +1
Na -1.79653922 +1 9.42644022 +1 1.52606241 +1
Na -8.53551567 +1 -3.94301540 +1 3.02488463 +1
Na -3.62698956 +1 2.71485561 +1 -1.01498597 +1
Na -7.20764652 +1 2.58332075 +1 4.97036980 +1
Na -6.79601825 +1 9.55648691 +1 4.07263896 +1
Na -7.33053786 +1 8.37932504 +1 -1.27315094 +1
Na -8.66621227 +1 2.81309115 +1 1.79763823 +1
Na -9.05223500 +1 1.53764885 +1 -3.29105028 +1
Tv 6.50575395 +1 4.63991445 +1 -6.12322892 +1
Tv 7.64664110 +1 0.80166263 +1 5.95066372 +1
Tv -10.96714762 +1 8.07637489 +1 4.46467370 +1