SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:23:33 2021
No. of days remaining = 363
Empirical Formula: N27 O54 La9 = 90 atoms
MERS=(3,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lanthanum(iii) nitrate (La(NO2)3) (ICSD 281587)
h=-299.8 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2741.12823 KCAL/MOL = -11468.88052 KJ/MOL
H.o.F. per unit cell = -304.56980 KCAL, for 9 unit cells, unit cell = N3 O6 La1
TOTAL ENERGY = -21332.19153 EV
ELECTRONIC ENERGY = -60655588.72788 EV
CORE-CORE REPULSION = 60634256.53635 EV
VOLUME OF UNIT CELL = 511.562 CUBIC ANGSTROMS
DENSITY = 2.697 GRAMS/CC
A = 5.674 ANGSTROMS
B = 8.046 ANGSTROMS
C = 13.286 ANGSTROMS
ALPHA = 108.213 DEGREES
BETA = 63.875 DEGREES
GAMMA = 90.649 DEGREES
VOLUME OF CLUSTER = 1534.68651 ANGSTROMS**3 = 924.209 CM**3/MOLE
GRADIENT NORM = 4.83814 = 0.50998 PER ATOM
NO. OF FILLED LEVELS = 243
IONIZATION POTENTIAL = 9.985113 EV
HOMO LUMO ENERGIES (EV) = -9.985 -0.952
MOLECULAR WEIGHT = 2492.3025
Pressure required to constrain translation vectors
Tv( 91) Pressure: 0.02 GPa
Tv( 92) Pressure: 0.04 GPa
Tv( 93) Pressure: 0.07 GPa
SCF CALCULATIONS = 39
WALL-CLOCK TIME = 11 MINUTES AND 41.328 SECONDS
COMPUTATION TIME = 11 MINUTES AND 35.386 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lanthanum(iii) nitrate (La(NO2)3) (ICSD 281587)
h=-299.8 hr=dean
La -2.73444126 +1 -0.09124070 +1 -1.37767486 +1
La -5.59962093 +1 4.41732325 +1 -1.79979583 +1
La 0.10280603 +1 -4.66469763 +1 -1.05067236 +1
O -3.75400070 +1 2.52439061 +1 -1.51763775 +1
O -5.10464354 +1 -0.85695006 +1 -0.01193068 +1
O 4.10076785 +1 -1.86068671 +1 -0.62077839 +1
O -7.25883254 +1 6.65388637 +1 -1.81371006 +1
O -6.63056933 +1 1.90900113 +1 -0.66872546 +1
O 1.24915698 +1 3.68692063 +1 -1.52164609 +1
O -0.95411442 +1 -2.05882150 +1 -0.97499824 +1
O -1.16283990 +1 1.84396998 +1 -2.89300046 +1
O -4.57573018 +1 -2.10656210 +1 -3.27718351 +1
O -4.86314102 +1 1.31208812 +1 -2.88112080 +1
O -3.92276834 +1 -2.58161131 +1 -0.42156088 +1
O 6.02927146 +1 -1.70366699 +1 -1.51158325 +1
O 1.87390625 +1 -6.89157349 +1 -1.36470900 +1
O 2.66863389 +1 -4.71428886 +1 -3.72160440 +1
O -0.31594346 +1 -6.05003398 +1 -3.79888581 +1
O -1.58205177 +1 -2.97133353 +1 -2.79819890 +1
O -0.17776396 +1 0.12123234 +1 -3.66585984 +1
O -3.31551096 +1 -0.72440507 +1 -4.29734493 +1
N -3.96619014 +1 1.39851428 +1 -2.05275379 +1
N -4.06986513 +1 -1.36132116 +1 -0.51283187 +1
N 4.79841742 +1 -1.86702910 +1 -1.64546815 +1
N -6.74357471 +1 5.88304990 +1 -2.66873441 +1
N -6.85983842 +1 3.09888471 +1 -0.88456653 +1
N 1.97016673 +1 3.23692467 +1 -2.42384341 +1
N -0.96319266 +1 -3.06005071 +1 -1.74564324 +1
N -0.20843012 +1 1.34703279 +1 -3.53938302 +1
N -4.21955210 +1 -1.59537196 +1 -4.34077764 +1
La -0.55669484 +1 1.58243540 +1 3.62226292 +1
La -3.52377350 +1 6.39924880 +1 3.03686416 +1
La 2.18999122 +1 -3.21163426 +1 4.00919088 +1
O -1.12698822 +1 4.24512848 +1 2.72262290 +1
O -2.46136892 +1 0.33658395 +1 5.23173838 +1
O 6.36515639 +1 0.98334286 +1 3.85496310 +1
O -4.43419646 +1 8.99289737 +1 2.22838922 +1
O -5.27815597 +1 5.22858894 +1 4.84569061 +1
O 3.56946913 +1 5.44239400 +1 3.37141212 +1
O 0.37965501 +1 -1.07321694 +1 4.27062301 +1
O 1.80751416 +1 2.50370501 +1 2.66784407 +1
O -2.58663341 +1 1.06525945 +1 1.25923801 +1
O -2.84892534 +1 3.32798891 +1 3.57639244 +1
O -2.47763871 +1 -0.68912832 +1 3.36064913 +1
O 8.25237271 +1 0.12752572 +1 3.36754262 +1
O 3.80977875 +1 -6.18520472 +1 2.52272174 +1
O 3.92862572 +1 -1.41995240 +1 2.71200345 +1
O 2.08205695 +1 -4.17843887 +1 0.97239609 +1
O 1.36241319 +1 -0.88914476 +1 2.38964213 +1
O 0.68510929 +1 2.77578694 +1 0.87485520 +1
O -0.66143453 +1 0.58679535 +1 0.48229255 +1
N -1.65142804 +1 3.24907624 +1 3.25561097 +1
N -2.00498270 +1 0.19427432 +1 4.05528119 +1
N 7.04958858 +1 0.29693573 +1 3.08044914 +1
N -4.87497861 +1 7.86589170 +1 2.57572343 +1
N -4.92513792 +1 5.05097118 +1 3.64793503 +1
N 4.19536975 +1 4.75932001 +1 2.53992410 +1
N 1.21082651 +1 -1.51711162 +1 3.43639396 +1
N 1.71352853 +1 2.99346883 +1 1.50751609 +1
N -1.89412805 +1 0.62012934 +1 0.32531032 +1
La 1.58155036 +1 3.22940266 +1 8.62988505 +1
La -1.28075208 +1 8.15447023 +1 8.08125415 +1
La 4.35667643 +1 -1.46242961 +1 8.98707740 +1
O -0.35940866 +1 5.27856884 +1 9.18303459 +1
O -0.50332400 +1 2.04729570 +1 10.02606456 +1
O 8.45915416 +1 3.08388786 +1 8.62885913 +1
O -3.02393924 +1 10.26556815 +1 9.07383673 +1
O -3.61012602 +1 7.02718273 +1 9.00509757 +1
O 5.37415467 +1 6.90844249 +1 8.52391706 +1
O 2.70564529 +1 0.76096850 +1 9.05539541 +1
O 3.95999198 +1 4.06643864 +1 7.42581165 +1
O -0.28280844 +1 2.96350205 +1 6.12566424 +1
O 0.95818595 +1 5.84865581 +1 7.60886278 +1
O -0.36409715 +1 0.97005872 +1 8.18988165 +1
O 10.00636602 +1 1.62143912 +1 8.55194381 +1
O 4.68168895 +1 -4.57642173 +1 9.01893842 +1
O 6.40944159 +1 -0.82606228 +1 6.21980194 +1
O 4.27297134 +1 -2.82157450 +1 5.95191121 +1
O 3.86958357 +1 0.94549871 +1 7.27628724 +1
O 2.73769801 +1 4.73927138 +1 5.81457266 +1
O 1.40455605 +1 1.72309493 +1 5.73620377 +1
N 0.60016609 +1 4.99868612 +1 8.44251089 +1
N 0.05671486 +1 1.86233953 +1 8.89564535 +1
N 9.00093739 +1 2.14700680 +1 8.02715338 +1
N -2.36606965 +1 9.88309198 +1 8.10447311 +1
N -2.64014812 +1 6.62427632 +1 8.28279014 +1
N 6.12035696 +1 6.48656655 +1 7.63207988 +1
N 3.59285977 +1 0.29957163 +1 8.27435099 +1
N 3.82391946 +1 4.76666962 +1 6.38157795 +1
N 0.29459360 +1 2.14758415 +1 5.37927671 +1
Tv 6.55619827 +1 5.20294018 +1 14.82039975 +1
Tv 1.11140197 +1 7.31412350 +1 -3.16413675 +1
Tv 11.88903602 +1 -4.98622655 +1 3.20982044 +1