SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:09:22 2021
No. of days remaining = 365
Empirical Formula: H32 O32 Sr16 = 80 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium hydroxide(Sr(OH)2) (ICSD 1415801)
h=-229.2 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3786.26495 KCAL/MOL = -15841.73256 KJ/MOL
H.o.F. per unit cell = -236.64156 KCAL, for 16 unit cells, unit cell = H2 O2 Sr1
TOTAL ENERGY = -10242.28439 EV
ELECTRONIC ENERGY = -25183801.90464 EV
CORE-CORE REPULSION = 25173559.62025 EV
VOLUME OF UNIT CELL = 186.856 CUBIC ANGSTROMS
DENSITY = 4.324 GRAMS/CC
A = 5.585 ANGSTROMS
B = 3.339 ANGSTROMS
C = 10.615 ANGSTROMS
ALPHA = 99.080 DEGREES
BETA = 85.100 DEGREES
GAMMA = 74.676 DEGREES
VOLUME OF CLUSTER = 747.42309 ANGSTROMS**3 = 450.108 CM**3/MOLE
GRADIENT NORM = 16.88886 = 1.88823 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 6.371197 EV
HOMO LUMO ENERGIES (EV) = -6.371 4.514
MOLECULAR WEIGHT = 1946.1536
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.40 GPa
Tv( 82) Pressure: 0.03 GPa
Tv( 83) Pressure: 0.03 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 4 MINUTES AND 55.266 SECONDS
COMPUTATION TIME = 4 MINUTES AND 49.128 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium hydroxide(Sr(OH)2) (ICSD 1415801)
h=-229.2 hr=crc
O -0.14301776 +1 -0.55146232 +1 -0.69268716 +1
O 5.49776629 +1 0.44902561 +1 0.41165501 +1
O -2.25108831 +1 -1.81955834 +1 0.40189344 +1
O 3.80507008 +1 -0.12401963 +1 2.49023988 +1
O -0.42258054 +1 0.47316448 +1 -4.77002807 +1
O -5.08408294 +1 -0.59281674 +1 -0.74697956 +1
O -2.08676547 +1 -0.22636201 +1 2.40912063 +1
O 2.61047942 +1 0.94388892 +1 -1.51371879 +1
Sr 3.33197912 +1 0.31278984 +1 0.35481189 +1
Sr -1.87644171 +1 0.30560014 +1 0.39465617 +1
Sr -5.81242547 +1 -2.55976002 +1 -0.48207636 +1
Sr -0.63430187 +1 -0.06779295 +1 -2.76358216 +1
H -0.51066839 +1 -0.10949264 +1 -5.48352385 +1
H -5.02701254 +1 -0.03054869 +1 -0.02255585 +1
H -2.14090222 +1 0.32759279 +1 3.13695990 +1
H 2.54997343 +1 0.37839578 +1 -2.23975874 +1
H 0.71412639 +1 -0.30992604 +1 -0.44792111 +1
H 6.03562496 +1 -0.02422341 +1 -0.17681608 +1
H -3.10471176 +1 -2.08695236 +1 0.16225490 +1
H 3.21578448 +1 0.32166915 +1 3.04930582 +1
O 1.07440390 +1 3.84169495 +1 2.72296957 +1
O 6.77799951 +1 4.86333445 +1 3.61507238 +1
O -1.06204253 +1 2.56599766 +1 3.73524689 +1
O 5.11377562 +1 4.30353154 +1 5.68110206 +1
O 0.87666362 +1 4.86614994 +1 -1.40244450 +1
O -3.81789056 +1 3.84743399 +1 2.40188034 +1
O -0.82594812 +1 4.15199642 +1 5.74576102 +1
O 3.97276148 +1 5.35443965 +1 1.64643170 +1
Sr 4.64899392 +1 4.71893178 +1 3.52105851 +1
Sr -0.67689109 +1 4.68578399 +1 3.72474195 +1
Sr -4.51251034 +1 1.88603989 +1 2.63273095 +1
Sr 0.67500592 +1 4.33115366 +1 0.61379322 +1
H 0.87975003 +1 4.32830176 +1 -2.14605096 +1
H -3.75795732 +1 4.42289546 +1 3.12355494 +1
H -0.78956327 +1 4.73647572 +1 6.45972211 +1
H 3.92906806 +1 4.79570132 +1 0.92605276 +1
H 1.89429596 +1 4.07263713 +1 3.08466688 +1
H 7.40017153 +1 4.43406656 +1 3.07960216 +1
H -1.93080243 +1 2.28210813 +1 3.57813371 +1
H 4.55602567 +1 4.78408272 +1 6.24432766 +1
O -0.21569546 +1 2.08153503 +1 -2.77269007 +1
O 5.40518120 +1 3.05992112 +1 -1.67920013 +1
O -2.33034390 +1 0.79184881 +1 -1.69643374 +1
O 3.72514863 +1 2.46973859 +1 0.40792998 +1
O -0.59629914 +1 3.06252674 +1 -6.87968171 +1
O -5.15827775 +1 2.00192881 +1 -2.83348447 +1
O -2.08530813 +1 2.37667192 +1 0.31173310 +1
O 2.49518649 +1 3.56154062 +1 -3.57767239 +1
Sr 3.26600594 +1 2.91474609 +1 -1.72768886 +1
Sr -1.90931200 +1 2.93180998 +1 -1.67847145 +1
Sr -5.90759869 +1 0.05493336 +1 -2.55553615 +1
Sr -0.74430767 +1 2.53417061 +1 -4.85665661 +1
H -0.69301355 +1 2.48468302 +1 -7.59194078 +1
H -5.07609613 +1 2.58423275 +1 -2.12734386 +1
H -2.14571092 +1 2.93456614 +1 1.03414697 +1
H 2.44800899 +1 2.98714354 +1 -4.29930137 +1
H 0.64852425 +1 2.32402165 +1 -2.56062823 +1
H 5.97485178 +1 2.59769798 +1 -2.24783779 +1
H -3.17741540 +1 0.54345359 +1 -1.97078768 +1
H 3.14275469 +1 2.89625012 +1 0.98583235 +1
O 1.02911549 +1 6.48168241 +1 0.59515389 +1
O 6.68592243 +1 7.46223064 +1 1.52291793 +1
O -1.06849240 +1 5.17354439 +1 1.61449792 +1
O 5.00823210 +1 6.89801969 +1 3.60743532 +1
O 0.79296351 +1 7.46183297 +1 -3.48819617 +1
O -3.85911888 +1 6.44709876 +1 0.29231816 +1
O -0.97092418 +1 6.75158466 +1 3.64756865 +1
O 3.78634811 +1 7.96957203 +1 -0.39222028 +1
Sr 4.55826255 +1 7.34991433 +1 1.45930992 +1
Sr -0.69966849 +1 7.31305670 +1 1.65719188 +1
Sr -4.58805067 +1 4.49029374 +1 0.55525606 +1
Sr 0.48576567 +1 6.92104928 +1 -1.49107479 +1
H 0.61113379 +1 6.93128901 +1 -4.21785459 +1
H -3.84190435 +1 7.01498941 +1 1.01695812 +1
H -0.91226549 +1 7.33302442 +1 4.36445665 +1
H 3.71842927 +1 7.37855355 +1 -1.09171706 +1
H 1.87345137 +1 6.75829542 +1 0.84637595 +1
H 7.25784653 +1 6.97446922 +1 0.98303239 +1
H -1.90857815 +1 4.91109911 +1 1.33800680 +1
H 4.45658256 +1 7.35882745 +1 4.18996342 +1
Tv 2.60849828 +1 8.85756725 +1 6.28718790 +1
Tv -0.17112878 +1 5.22542409 +1 -4.15500102 +1
Tv 10.44861313 +1 -1.86993673 +1 -0.08946104 +1