SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:22:20 2021
No. of days remaining = 365
Empirical Formula: O32 Sr32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium oxide (SrO)
h=-141.5 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4648.87936 KCAL/MOL = -19450.91124 KJ/MOL
H.o.F. per unit cell = -145.27748 KCAL, for 32 unit cells, unit cell = O1 Sr1
TOTAL ENERGY = -10124.22591 EV
ELECTRONIC ENERGY = -22503971.06482 EV
CORE-CORE REPULSION = 22493846.83891 EV
VOLUME OF UNIT CELL = 115.195 CUBIC ANGSTROMS
DENSITY = 5.975 GRAMS/CC
A = 4.866 ANGSTROMS
B = 4.865 ANGSTROMS
C = 4.866 ANGSTROMS
ALPHA = 90.020 DEGREES
BETA = 90.005 DEGREES
GAMMA = 89.995 DEGREES
VOLUME OF CLUSTER = 921.55928 ANGSTROMS**3 = 554.976 CM**3/MOLE
GRADIENT NORM = 4.84230 = 0.60529 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 2.620935 EV
HOMO LUMO ENERGIES (EV) = -2.621 7.074
MOLECULAR WEIGHT = 3315.8208
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.14 GPa
Tv( 66) Pressure: 0.19 GPa
Tv( 67) Pressure: 0.15 GPa
SCF CALCULATIONS = 33
WALL-CLOCK TIME = 4 MINUTES AND 37.000 SECONDS
COMPUTATION TIME = 4 MINUTES AND 32.120 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium oxide (SrO)
h=-141.5 hr=crc
Sr 0.81106403 +1 0.66351215 +1 -0.55205600 +1
Sr 3.30318129 +1 -1.70894783 +1 -0.60188207 +1
O 2.05637159 +1 -0.54929228 +1 0.64000939 +1
O -0.37513027 +1 -0.55533110 +1 -1.79448928 +1
O 2.11598370 +1 -2.92739131 +1 -1.84419719 +1
Sr 3.24464016 +1 0.77570032 +1 -2.98218705 +1
Sr 0.75304157 +1 3.14755036 +1 -2.93314432 +1
O -0.31703492 +1 -3.03985406 +1 0.58618888 +1
Sr 5.67596748 +1 0.78291680 +1 -0.54714575 +1
Sr 8.16715632 +1 -1.58912672 +1 -0.59752233 +1
O 6.92026324 +1 -0.42998004 +1 0.64403577 +1
O 4.48973798 +1 -0.43641410 +1 -1.79003659 +1
O 6.98026462 +1 -2.80832055 +1 -1.84041964 +1
Sr 8.10899433 +1 0.89502978 +1 -2.97823608 +1
Sr 5.61723810 +1 3.26671778 +1 -2.92887684 +1
O 4.54745360 +1 -2.92135745 +1 0.59056111 +1
Sr 0.69360216 +1 5.52713175 +1 -0.44922984 +1
Sr 3.18432259 +1 3.15453757 +1 -0.49810135 +1
O 1.93724967 +1 4.31369691 +1 0.74324157 +1
O -0.49361526 +1 4.30755257 +1 -1.69161486 +1
O 1.99710006 +1 1.93529865 +1 -1.74052620 +1
Sr 3.12650116 +1 5.63799684 +1 -2.87968541 +1
Sr 0.63516837 +1 8.01070621 +1 -2.83004539 +1
O -0.43526812 +1 1.82345272 +1 0.68981498 +1
Sr 5.55792892 +1 5.64560377 +1 -0.44587706 +1
Sr 8.04918619 +1 3.27417047 +1 -0.49365704 +1
O 6.80229183 +1 4.43311021 +1 0.74703324 +1
O 4.37049458 +1 4.42586291 +1 -1.68737449 +1
O 6.86239577 +1 2.05488517 +1 -1.73670405 +1
Sr 7.99117600 +1 5.75803513 +1 -2.87541769 +1
Sr 5.50086195 +1 8.12957144 +1 -2.82617967 +1
O 4.42916327 +1 1.94180445 +1 0.69412226 +1
Sr 0.80893324 +1 0.55706535 +1 4.31367663 +1
Sr 3.30092581 +1 -1.81475156 +1 4.26423069 +1
O 2.05460571 +1 -0.65420994 +1 5.50532991 +1
O -0.37698745 +1 -0.66203911 +1 3.07041780 +1
O 2.11461269 +1 -3.03373950 +1 3.02106825 +1
Sr 3.24297456 +1 0.66955232 +1 1.88296862 +1
Sr 0.75141752 +1 3.04197220 +1 1.93278170 +1
O -0.31903959 +1 -3.14549638 +1 5.45194291 +1
Sr 5.67426746 +1 0.67654438 +1 4.31773586 +1
Sr 8.16511619 +1 -1.69529435 +1 4.26816322 +1
O 6.91842864 +1 -0.53494588 +1 5.50948505 +1
O 4.48797886 +1 -0.54321957 +1 3.07465151 +1
O 6.97779962 +1 -2.91490207 +1 3.02547779 +1
Sr 8.10750018 +1 0.78864563 +1 1.88704098 +1
Sr 5.61564393 +1 3.16083460 +1 1.93649854 +1
O 4.54531290 +1 -3.02661955 +1 5.45671278 +1
Sr 0.69143367 +1 5.42105964 +1 4.41648378 +1
Sr 3.18235022 +1 3.04850571 +1 4.36698300 +1
O 1.93522325 +1 4.20797040 +1 5.60835994 +1
O -0.49545366 +1 4.20164261 +1 3.17349596 +1
O 1.99532669 +1 1.82836739 +1 3.12373236 +1
Sr 3.12505612 +1 5.53262270 +1 1.98620029 +1
Sr 0.63345488 +1 7.90465875 +1 2.03577857 +1
O -0.43765521 +1 1.71737306 +1 5.55460368 +1
Sr 5.55587409 +1 5.53977555 +1 4.42040420 +1
Sr 8.04688278 +1 3.16813401 +1 4.37116276 +1
O 6.80015554 +1 4.32739902 +1 5.61259241 +1
O 4.36932882 +1 4.32039613 +1 3.17818048 +1
O 6.86038523 +1 1.94851790 +1 3.12814153 +1
Sr 7.98951817 +1 5.65287065 +1 1.98987917 +1
Sr 5.49931597 +1 8.02366683 +1 2.03941649 +1
O 4.42731839 +1 1.83565450 +1 5.55864419 +1
Tv 9.72843159 +1 0.23758235 +1 0.00827770 +1
Tv -0.23676628 +1 9.72558940 +1 0.20616555 +1
Tv -0.00403119 +1 -0.20971046 +1 9.72988880 +1