SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 23:50:45 2021
No. of days remaining = 364
Empirical Formula: In16 I48 = 64 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium triiodide (InI3) (ICSD 1251069)
h=-56.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1133.94628 KCAL/MOL = -4744.43124 KJ/MOL
H.o.F. per unit cell = -70.87164 KCAL, for 16 unit cells, unit cell = In1 I3
TOTAL ENERGY = -11679.31342 EV
ELECTRONIC ENERGY = -20434204.91237 EV
CORE-CORE REPULSION = 20422525.59895 EV
VOLUME OF UNIT CELL = 642.011 CUBIC ANGSTROMS
DENSITY = 5.127 GRAMS/CC
A = 13.965 ANGSTROMS
B = 6.975 ANGSTROMS
C = 7.462 ANGSTROMS
ALPHA = 91.062 DEGREES
BETA = 117.912 DEGREES
GAMMA = 88.484 DEGREES
VOLUME OF CLUSTER = 2568.04460 ANGSTROMS**3 = 1546.512 CM**3/MOLE
GRADIENT NORM = 12.14069 = 1.51759 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.086251 EV
HOMO LUMO ENERGIES (EV) = -9.086 -1.436
MOLECULAR WEIGHT = 7928.5360
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.02 GPa
Tv( 66) Pressure: -0.00 GPa
Tv( 67) Pressure: -0.00 GPa
SCF CALCULATIONS = 89
WALL-CLOCK TIME = 1 HOUR 1 MINUTE AND 32.719 SECONDS
COMPUTATION TIME = 1 HOUR 1 MINUTE AND 6.642 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium triiodide (InI3) (ICSD 1251069)
h=-56.9 hr=crc
In -0.18379292 +1 1.47494053 +1 -0.21791917 +1
I -8.78909710 +1 -0.76277434 +1 -4.38326702 +1
I -0.12404251 +1 -1.77877095 +1 0.28992817 +1
I -5.49186134 +1 -1.76263738 +1 -2.14659867 +1
In -6.73191488 +1 -2.57011819 +1 -4.66427963 +1
In 0.90457074 +1 -2.51256046 +1 -2.17489897 +1
In -7.24036845 +1 0.26492353 +1 -1.26913149 +1
I 2.31307158 +1 1.26626934 +1 1.17568451 +1
I -8.01325966 +1 -4.74320812 +1 -3.24682905 +1
I -1.44890443 +1 -2.10000924 +1 -3.69325534 +1
I -6.25345688 +1 2.20052889 +1 -3.06266932 +1
I 3.54066849 +1 -1.78405152 +1 -1.59716975 +1
I -9.19787130 +1 -1.62750733 +1 -0.40102156 +1
I -2.90402517 +1 1.03738636 +1 -0.68177436 +1
I -4.80838278 +1 -1.16234036 +1 -6.13503333 +1
I 0.82399330 +1 1.11088446 +1 -2.74458022 +1
In 2.45207068 +1 -2.18363443 +1 5.11520931 +1
I -6.48290028 +1 -4.62645742 +1 0.71221032 +1
I 2.51891259 +1 -5.43482824 +1 5.60368283 +1
I -2.49444834 +1 -5.76959882 +1 3.32980406 +1
In -4.59998812 +1 -6.51505068 +1 0.14621483 +1
In 3.59807805 +1 -6.20587786 +1 3.18069596 +1
In -4.39342638 +1 -3.98074898 +1 4.11673531 +1
I 5.02640188 +1 -2.42921495 +1 6.40129815 +1
I -5.24068127 +1 -8.39806250 +1 2.10561297 +1
I 1.21644897 +1 -5.78481581 +1 1.72396652 +1
I -3.89237568 +1 -2.01156227 +1 2.20488048 +1
I 6.26094258 +1 -5.42157640 +1 3.67107664 +1
I -6.57661341 +1 -5.52420932 +1 4.73084313 +1
I -0.28857137 +1 -2.49487217 +1 4.60371865 +1
I -2.46772417 +1 -4.98391997 +1 -0.67703199 +1
I 3.44245279 +1 -2.63142331 +1 2.58238469 +1
In -5.07676376 +1 4.96642313 +1 4.24375610 +1
I -13.56762668 +1 2.12524827 +1 0.43765107 +1
I -4.96250375 +1 1.25221446 +1 5.08423267 +1
I -10.27394437 +1 1.10013580 +1 2.66160465 +1
In -11.77458996 +1 0.15652905 +1 -0.46627752 +1
In -4.02393930 +1 0.72059688 +1 2.56959620 +1
In -12.27959150 +1 2.95066727 +1 3.02173178 +1
I -2.78946474 +1 4.46905616 +1 5.79966788 +1
I -12.82265181 +1 -1.78208420 +1 1.31833742 +1
I -6.41693645 +1 1.21716066 +1 1.16570535 +1
I -11.07910057 +1 5.10180361 +1 1.49723581 +1
I -1.32866682 +1 1.30568020 +1 2.93884459 +1
I -14.24008343 +1 1.51565049 +1 4.43059982 +1
I -7.68872481 +1 4.10662636 +1 3.88651405 +1
I -9.83397849 +1 2.05117919 +1 -1.30261668 +1
I -3.96144483 +1 4.28080865 +1 1.84347936 +1
In -2.45599917 +1 1.27196321 +1 9.93717429 +1
I -11.48727953 +1 -1.62424437 +1 5.44054964 +1
I -2.30004140 +1 -2.36042882 +1 10.36794671 +1
I -7.62592520 +1 -2.66796500 +1 8.03293172 +1
In -9.57421863 +1 -3.43870675 +1 4.71638589 +1
In -1.32961045 +1 -2.46625610 +1 7.80380470 +1
In -9.52480449 +1 -0.78936476 +1 8.58673469 +1
I 0.03853788 +1 0.84171188 +1 11.21829241 +1
I -10.14034311 +1 -5.42053199 +1 6.60975430 +1
I -3.87112205 +1 -2.62014792 +1 6.44215336 +1
I -8.84276761 +1 1.13702052 +1 6.67947386 +1
I 1.45654889 +1 -2.36992503 +1 8.20572129 +1
I -11.64586096 +1 -2.33201390 +1 9.42644331 +1
I -5.09132647 +1 0.52382928 +1 9.20900809 +1
I -7.47476241 +1 -1.80635843 +1 4.00711764 +1
I -1.44049338 +1 0.42686991 +1 7.42884190 +1
Tv 12.54037632 +1 6.02258175 +1 -1.22173776 +1
Tv 5.09926093 +1 -7.63097581 +1 10.50536817 +1
Tv -9.95742419 +1 6.38116321 +1 9.10131153 +1