SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 22:37:47 2021
No. of days remaining = 364
Empirical Formula: In54 = 54 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium (In) (ICSD 1711679)
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -905.73686 KCAL/MOL = -3789.60302 KJ/MOL
H.o.F. per unit cell = -16.77290 KCAL, for 54 unit cells, unit cell = In1
TOTAL ENERGY = -3025.76271 EV
ELECTRONIC ENERGY = -8970174.03484 EV
CORE-CORE REPULSION = 8967148.27213 EV
VOLUME OF UNIT CELL = 40.263 CUBIC ANGSTROMS
DENSITY = 9.471 GRAMS/CC
A = 4.360 ANGSTROMS
B = 3.030 ANGSTROMS
C = 3.048 ANGSTROMS
ALPHA = 90.896 DEGREES
BETA = 90.404 DEGREES
GAMMA = 90.175 DEGREES
VOLUME OF CLUSTER = 1087.10987 ANGSTROMS**3 = 654.672 CM**3/MOLE
GRADIENT NORM = 4.60647 = 0.62686 PER ATOM
NO. OF FILLED LEVELS = 81
IONIZATION POTENTIAL = 4.337559 EV
HOMO LUMO ENERGIES (EV) = -4.338 -0.053
MOLECULAR WEIGHT = 6200.2800
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.03 GPa
Tv( 56) Pressure: 0.08 GPa
Tv( 57) Pressure: -0.04 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 1 MINUTE AND 20.977 SECONDS
COMPUTATION TIME = 1 MINUTE AND 20.381 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium (In) (ICSD 1711679)
h=0 hr=element
In 0.47473348 +1 0.18884569 +1 -0.04234153 +1
In -2.58720182 +1 0.10842320 +1 -0.02820206 +1
In 3.73726565 +1 3.06004664 +1 0.00060438 +1
In 0.63764127 +1 3.19780540 +1 0.00711548 +1
In 6.92851473 +1 6.05261640 +1 -0.02716964 +1
In 3.87611522 +1 6.16754148 +1 -0.03621251 +1
In 1.95645241 +1 -1.43772411 +1 -2.13916844 +1
In -1.07615823 +1 -1.34660439 +1 -2.16908893 +1
In 5.10725391 +1 1.59757944 +1 -2.19039800 +1
In 2.08185045 +1 1.52704242 +1 -2.18999570 +1
In 8.35431313 +1 4.45266779 +1 -2.18128968 +1
In 5.25611973 +1 4.61605589 +1 -2.16088943 +1
In 3.43878259 +1 -3.05314971 +1 -4.31391211 +1
In 0.33126906 +1 -2.87389410 +1 -4.31540496 +1
In 6.60059852 +1 -0.06359803 +1 -4.34515105 +1
In 3.54540164 +1 0.06320154 +1 -4.33598806 +1
In 9.73678207 +1 3.00005180 +1 -4.34903693 +1
In 6.71653620 +1 2.90611488 +1 -4.36487755 +1
In 1.91618675 +1 -1.48876247 +1 2.17498385 +1
In -1.11318549 +1 -1.34257222 +1 2.16670809 +1
In 5.09983987 +1 1.47311051 +1 2.11881219 +1
In 2.13193782 +1 1.66882043 +1 2.16037905 +1
In 8.33170257 +1 4.50238920 +1 2.18216800 +1
In 5.38983728 +1 4.59050499 +1 2.16589352 +1
In 3.36639580 +1 -3.01250091 +1 0.03680916 +1
In 0.42749204 +1 -2.91057281 +1 0.02076680 +1
In 6.53486645 +1 -0.06120100 +1 0.01398954 +1
In 3.54379598 +1 0.07305738 +1 -0.02579259 +1
In 9.74404946 +1 2.86868547 +1 -0.06770385 +1
In 6.81192763 +1 3.08055395 +1 -0.00733914 +1
In 4.81810907 +1 -4.62267975 +1 -2.21277027 +1
In 1.85975931 +1 -4.41508394 +1 -2.15951294 +1
In 8.00591509 +1 -1.60639228 +1 -2.11231437 +1
In 5.05845311 +1 -1.51566002 +1 -2.12994120 +1
In 11.17964224 +1 1.32531376 +1 -2.15392784 +1
In 8.15065471 +1 1.46275432 +1 -2.19253553 +1
In 3.45224140 +1 -2.93410263 +1 4.34817672 +1
In 0.30092965 +1 -2.98296623 +1 4.36862134 +1
In 6.59816668 +1 -0.07057710 +1 4.28693445 +1
In 3.62193240 +1 0.04918247 +1 4.26963706 +1
In 9.83505890 +1 2.88701701 +1 4.26088798 +1
In 6.76020301 +1 3.02990847 +1 4.31280699 +1
In 4.87728425 +1 -4.61016928 +1 2.11563123 +1
In 1.80489322 +1 -4.46539618 +1 2.16333194 +1
In 8.09848919 +1 -1.53561245 +1 2.19328124 +1
In 4.94343584 +1 -1.53422222 +1 2.20096192 +1
In 11.22836976 +1 1.35071465 +1 2.12442220 +1
In 8.25452648 +1 1.45726312 +1 2.11513076 +1
In 6.30983599 +1 -6.16889704 +1 0.00532340 +1
In 3.32287745 +1 -6.03366734 +1 -0.01388214 +1
In 9.49793804 +1 -3.21474782 +1 -0.04658470 +1
In 6.44147508 +1 -3.08131982 +1 0.02023485 +1
In 12.70568840 +1 -0.14251804 +1 0.04100484 +1
In 9.55850999 +1 -0.16568907 +1 0.02905438 +1
Tv 9.58027771 +1 8.90734811 +1 -0.03183480 +1
Tv 4.31664677 +1 -4.70660701 +1 -6.46903322 +1
Tv 4.32598428 +1 -4.72409844 +1 6.52453380 +1