SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 19:57:11 2021
No. of days remaining = 365
Empirical Formula: Ag36 I36 = 72 atoms
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver(i) iodide (AgI)
h=-14.8 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -50.86829 KCAL/MOL = -212.83293 KJ/MOL
H.o.F. per unit cell = -1.41301 KCAL, for 36 unit cells, unit cell = Ag1 I1
TOTAL ENERGY = -27667.08892 EV
ELECTRONIC ENERGY = -74463552.82793 EV
CORE-CORE REPULSION = 74435885.73901 EV
VOLUME OF UNIT CELL = 136.329 CUBIC ANGSTROMS
DENSITY = 5.719 GRAMS/CC
A = 7.521 ANGSTROMS
B = 4.577 ANGSTROMS
C = 4.580 ANGSTROMS
ALPHA = 120.153 DEGREES
BETA = 89.984 DEGREES
GAMMA = 89.996 DEGREES
VOLUME OF CLUSTER = 2453.92528 ANGSTROMS**3 = 1477.787 CM**3/MOLE
GRADIENT NORM = 3.54727 = 0.41805 PER ATOM
NO. OF FILLED LEVELS = 324
IONIZATION POTENTIAL = 7.378010 EV
HOMO LUMO ENERGIES (EV) = -7.378 1.624
MOLECULAR WEIGHT = 8451.8100
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.07 GPa
Tv( 74) Pressure: 0.00 GPa
Tv( 75) Pressure: -0.04 GPa
SCF CALCULATIONS = 4
WALL-CLOCK TIME = 5 MINUTES AND 15.234 SECONDS
COMPUTATION TIME = 5 MINUTES AND 10.170 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver(i) iodide (AgI)
h=-14.8 hr=crc
Ag 0.00139746 +1 -0.00317752 +1 0.01141327 +1
I -2.80613890 +1 0.00724088 +1 0.01756515 +1
Ag -3.75727551 +1 -1.31162827 +1 -2.27177634 +1
I 0.95220112 +1 -1.33205086 +1 -2.27212298 +1
Ag 7.53618214 +1 -0.00946162 +1 0.01841044 +1
I 4.72675179 +1 0.00196345 +1 0.03137141 +1
Ag 3.76059245 +1 -1.33046887 +1 -2.24129658 +1
I 8.47608422 +1 -1.33617537 +1 -2.26992124 +1
Ag 0.00383013 +1 3.96524563 +1 2.29262058 +1
I -2.80347928 +1 3.96799402 +1 2.29767953 +1
Ag -3.76562034 +1 2.64672424 +1 0.01418329 +1
I 0.94998446 +1 2.64077134 +1 0.00507724 +1
Ag 7.51992319 +1 3.95810483 +1 2.31103417 +1
I 4.71240162 +1 3.96342966 +1 2.30213869 +1
Ag 3.75645475 +1 2.63551451 +1 0.01957951 +1
I 8.47055020 +1 2.63926755 +1 0.02229204 +1
Ag 0.00502287 +1 7.93234719 +1 4.57451059 +1
I -2.80294937 +1 7.94763585 +1 4.57462340 +1
Ag -3.75540705 +1 6.60941570 +1 2.29610896 +1
I 0.95839893 +1 6.60776324 +1 2.28871066 +1
Ag 7.52555292 +1 7.92857383 +1 4.58151648 +1
I 4.71756563 +1 7.93077883 +1 4.58084334 +1
Ag 3.76645606 +1 6.60769143 +1 2.29143795 +1
I 8.47971774 +1 6.59741136 +1 2.29974127 +1
Ag -0.01097599 +1 -3.97547649 +1 2.29503143 +1
I -2.81813599 +1 -3.96302644 +1 2.29565420 +1
Ag -3.76660975 +1 -5.29116582 +1 0.00951913 +1
I 0.94868820 +1 -5.30175685 +1 0.01270677 +1
Ag 7.51523983 +1 -3.98206890 +1 2.30592453 +1
I 4.70779637 +1 -3.96653797 +1 2.30531274 +1
Ag 3.75723754 +1 -5.29818095 +1 0.02343044 +1
I 8.46810259 +1 -5.30634388 +1 0.02031702 +1
Ag -0.00825440 +1 -0.00924371 +1 4.58720198 +1
I -2.81609782 +1 0.00303606 +1 4.57946477 +1
Ag -3.77292027 +1 -1.32209704 +1 2.29541281 +1
I 0.94098197 +1 -1.33312545 +1 2.30036106 +1
Ag 7.51329144 +1 -0.00960022 +1 4.59476452 +1
I 4.70738353 +1 -0.00613552 +1 4.58531807 +1
Ag 3.74707740 +1 -1.32686787 +1 2.30117108 +1
I 8.46365115 +1 -1.33869288 +1 2.31114436 +1
Ag 0.00268090 +1 3.96400863 +1 6.86593730 +1
I -2.80527721 +1 3.97234856 +1 6.86329456 +1
Ag -3.76503638 +1 2.64518686 +1 4.58057391 +1
I 0.94441212 +1 2.63424084 +1 4.57875811 +1
Ag 7.51699628 +1 3.96114558 +1 6.87760875 +1
I 4.70932879 +1 3.96168593 +1 6.86322832 +1
Ag 3.75116729 +1 2.63327448 +1 4.58093420 +1
I 8.47107387 +1 2.63082436 +1 4.59536368 +1
Ag -0.02211429 +1 -7.93612893 +1 4.58248513 +1
I -2.82900264 +1 -7.92615969 +1 4.59268805 +1
Ag -3.76997016 +1 -9.25513612 +1 2.30406523 +1
I 0.94361999 +1 -9.26605040 +1 2.30530465 +1
Ag 7.50456812 +1 -7.94285710 +1 4.59512337 +1
I 4.69713875 +1 -7.93438055 +1 4.60169688 +1
Ag 3.75217279 +1 -9.25893366 +1 2.31198953 +1
I 8.46371812 +1 -9.27197298 +1 2.31456462 +1
Ag -0.01690335 +1 -3.96710466 +1 6.86906063 +1
I -2.82342174 +1 -3.96394193 +1 6.87223676 +1
Ag -3.77561712 +1 -5.28154826 +1 4.58277555 +1
I 0.93580545 +1 -5.29567308 +1 4.58536004 +1
Ag 7.50780621 +1 -3.97443403 +1 6.88055690 +1
I 4.70118284 +1 -3.96897173 +1 6.86880769 +1
Ag 3.74278942 +1 -5.29286063 +1 4.58514240 +1
I 8.46113443 +1 -5.30185893 +1 4.59668328 +1
Ag -0.00375238 +1 -0.00098452 +1 9.15040885 +1
I -2.81222068 +1 0.00698647 +1 9.14205566 +1
Ag -3.77436074 +1 -1.32188343 +1 6.86216517 +1
I 0.95143488 +1 -1.33152587 +1 6.86926652 +1
Ag 7.50158786 +1 -0.00213991 +1 9.16231575 +1
I 4.69426616 +1 -0.00324919 +1 9.17103320 +1
Ag 3.75858877 +1 -1.32350260 +1 6.87542433 +1
I 8.46191193 +1 -1.33378670 +1 6.88228165 +1
Tv 15.04182694 +1 -0.01871037 +1 0.01193411 +1
Tv 0.01028125 +1 11.90369925 +1 6.84513715 +1
Tv -0.01651506 +1 -11.90556114 +1 6.85876054 +1