SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 02:01:02 2021
No. of days remaining = 364
Empirical Formula: N32 Al32 = 64 atoms
GRADIENTS MERS=(4,4,4) BCC XYZ PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Aluminum nitride (AlN)
h=-76 hr=crc05
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2451.18007 KCAL/MOL = -10255.73742 KJ/MOL
H.o.F. per unit cell = -76.59938 KCAL, for 32 unit cells, unit cell = N1 Al1
TOTAL ENERGY = -8174.37585 EV
ELECTRONIC ENERGY = -27294538.70584 EV
CORE-CORE REPULSION = 27286364.32999 EV
VOLUME OF UNIT CELL = 16.180 CUBIC ANGSTROMS
DENSITY = 2.103 GRAMS/CC
A = 5.271 ANGSTROMS
B = 5.283 ANGSTROMS
C = 5.282 ANGSTROMS
ALPHA = 72.029 DEGREES
BETA = 107.872 DEGREES
GAMMA = 107.880 DEGREES
VOLUME OF CLUSTER = 1035.50585 ANGSTROMS**3 = 623.596 CM**3/MOLE
GRADIENT NORM = 4.71272 = 0.58909 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.101288 EV
HOMO LUMO ENERGIES (EV) = -9.101 2.933
MOLECULAR WEIGHT = 1311.6237
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.02 GPa
Tv( 66) Pressure: -0.02 GPa
Tv( 67) Pressure: -0.03 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 1 MINUTE AND 2.194 SECONDS
COMPUTATION TIME = 1 MINUTE AND 1.673 SECONDS
FINAL GEOMETRY OBTAINED
GRADIENTS MERS=(4,4,4) BCC XYZ PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Aluminum nitride (AlN)
h=-76 hr=crc05
Al 0.43151548 +1 1.43096700 +1 0.00275420 +1
N 2.14017422 +1 0.88528983 +1 -0.00019250 +1
Al -1.81390002 +1 6.18879314 +1 0.03835695 +1
N -0.10398769 +1 5.64874720 +1 0.03581091 +1
Al -2.13748152 +1 2.22506808 +1 1.55934666 +1
N -0.42651287 +1 1.68743890 +1 1.55606362 +1
Al -4.38066686 +1 6.98727933 +1 1.59484612 +1
N -2.67153317 +1 6.44469630 +1 1.59226075 +1
Al -2.44369754 +1 -1.74579801 +1 3.09511981 +1
N -0.73490615 +1 -2.28917865 +1 3.09232670 +1
Al -4.70605448 +1 3.01589718 +1 3.11510337 +1
N -2.99541152 +1 2.47867475 +1 3.11327946 +1
Al -5.01316657 +1 -0.95643542 +1 4.65143953 +1
N -3.30234671 +1 -1.49382823 +1 4.64956203 +1
Al -7.27254665 +1 3.80984331 +1 4.67239214 +1
N -5.56323982 +1 3.26748920 +1 4.66974587 +1
Al -2.13468033 +1 2.24636123 +1 -1.54563522 +1
N -0.42317437 +1 1.70891036 +1 -1.54864161 +1
Al -4.37697801 +1 7.00918427 +1 -1.51128871 +1
N -2.66824696 +1 6.46578340 +1 -1.51388710 +1
Al -2.43869376 +1 -1.71980576 +1 -0.01084640 +1
N -0.73031250 +1 -2.26487187 +1 -0.01375720 +1
Al -4.70381483 +1 3.04079736 +1 0.00954198 +1
N -2.99347094 +1 2.50108734 +1 0.00780221 +1
Al -5.00933384 +1 -0.93107616 +1 1.54498990 +1
N -3.29727244 +1 -1.46618599 +1 1.54300488 +1
Al -7.27075888 +1 3.83579149 +1 1.56592849 +1
N -5.56155155 +1 3.29438621 +1 1.56341002 +1
Al -5.33161057 +1 -4.89637933 +1 3.06721801 +1
N -3.62334220 +1 -5.44134172 +1 3.06394085 +1
Al -7.57764366 +1 -0.13995151 +1 3.10171841 +1
N -5.86751802 +1 -0.67921472 +1 3.09918439 +1
Al -2.43872015 +1 -1.70493762 +1 -3.11604038 +1
N -0.72912554 +1 -2.24736229 +1 -3.11918773 +1
Al -4.70228813 +1 3.05711419 +1 -3.09539699 +1
N -2.99045571 +1 2.52122098 +1 -3.09731365 +1
Al -5.00768879 +1 -0.91174382 +1 -1.55999873 +1
N -3.29500019 +1 -1.44508063 +1 -1.56217984 +1
Al -7.27032772 +1 3.85454641 +1 -1.53992852 +1
N -5.56023730 +1 3.31464579 +1 -1.54223683 +1
Al -5.33160117 +1 -4.87705896 +1 -0.03935240 +1
N -3.62275944 +1 -5.41917699 +1 -0.04239773 +1
Al -7.57724326 +1 -0.12121274 +1 -0.00409235 +1
N -5.86569517 +1 -0.65697052 +1 -0.00642810 +1
Al -7.89920543 +1 -4.08519083 +1 1.51861867 +1
N -6.18776105 +1 -4.62083344 +1 1.51553037 +1
Al -10.14430790 +1 0.67447148 +1 1.55264278 +1
N -8.43438534 +1 0.13369599 +1 1.55000760 +1
Al -5.00816031 +1 -0.89754644 +1 -4.66522361 +1
N -3.29641089 +1 -1.43334874 +1 -4.66739558 +1
Al -7.26845932 +1 3.86924313 +1 -4.64492168 +1
N -5.55847650 +1 3.32768134 +1 -4.64758943 +1
Al -5.33036134 +1 -4.85861254 +1 -3.14552303 +1
N -3.62223575 +1 -5.40410530 +1 -3.14804203 +1
Al -7.57627140 +1 -0.10166991 +1 -3.10897074 +1
N -5.86573911 +1 -0.64146181 +1 -3.11117856 +1
Al -7.89886670 +1 -4.06696046 +1 -1.58801462 +1
N -6.18763394 +1 -4.60279467 +1 -1.59129697 +1
Al -10.14405003 +1 0.69354451 +1 -1.55223208 +1
N -8.43424861 +1 0.15261840 +1 -1.55517075 +1
Al -8.20606732 +1 -8.03953140 +1 -0.05186808 +1
N -6.49714909 +1 -8.58276825 +1 -0.05503890 +1
Al -10.46673736 +1 -3.27763408 +1 -0.03149489 +1
N -8.75552360 +1 -3.81330513 +1 -0.03326789 +1
Tv -4.50422540 +1 9.53103080 +1 0.05676555 +1
Tv -5.76595893 +1 -6.34968537 +1 6.17023212 +1
Tv -5.75942918 +1 -6.27028056 +1 -6.25345636 +1