SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 11:14:04 2021
No. of days remaining = 363
Empirical Formula: N64 = 64 atoms
MERS=(2,2,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nitrogen (N2) (ICSD 15472)
h=0 element
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 960.16798 KCAL/MOL = 4017.34284 KJ/MOL
H.o.F. per unit cell = 30.00525 KCAL, for 32 unit cells, unit cell = N2
TOTAL ENERGY = -11896.73432 EV
ELECTRONIC ENERGY = -23504804.30307 EV
CORE-CORE REPULSION = 23492907.56874 EV
VOLUME OF UNIT CELL = 182.116 CUBIC ANGSTROMS
DENSITY = 1.022 GRAMS/CC
A = 5.669 ANGSTROMS
B = 5.668 ANGSTROMS
C = 5.668 ANGSTROMS
ALPHA = 89.988 DEGREES
BETA = 89.989 DEGREES
GAMMA = 90.012 DEGREES
VOLUME OF CLUSTER = 1456.92875 ANGSTROMS**3 = 877.382 CM**3/MOLE
GRADIENT NORM = 2.47401 = 0.30925 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 13.509850 EV
HOMO LUMO ENERGIES (EV) = -13.510 0.048
MOLECULAR WEIGHT = 896.4288
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.03 GPa
Tv( 66) Pressure: 0.02 GPa
Tv( 67) Pressure: 0.03 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 3.527 SECONDS
COMPUTATION TIME = 3.514 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nitrogen (N2) (ICSD 15472)
h=0 element
N 0.03151759 +1 0.02283376 +1 0.01838208 +1
N -3.03147552 +1 -2.81319288 +1 -1.76562177 +1
N -4.11085319 +1 0.66029906 +1 -1.71138180 +1
N -4.08098489 +1 -1.28926733 +1 1.34709948 +1
N -1.00912670 +1 -0.32355613 +1 -0.20296483 +1
N -2.55752278 +1 -3.49485401 +1 -1.01527990 +1
N -3.51046217 +1 0.61134413 +1 -2.65442363 +1
N -4.08740658 +1 -0.25047142 +1 1.76312221 +1
N 4.64292993 +1 -3.14751599 +1 -0.83661875 +1
N 1.57991419 +1 -5.98352950 +1 -2.62057618 +1
N 0.50053261 +1 -2.51021140 +1 -2.56634248 +1
N 0.52777219 +1 -4.45960903 +1 0.49216297 +1
N 3.60225488 +1 -3.49386002 +1 -1.05787158 +1
N 2.05388023 +1 -6.66518340 +1 -1.87023134 +1
N 1.10094190 +1 -2.55885031 +1 -3.50936876 +1
N 0.52682707 +1 -3.42079084 +1 0.90815356 +1
N 2.06385339 +1 1.62079361 +1 5.05450235 +1
N -0.99915330 +1 -1.21523390 +1 3.27052953 +1
N -2.07850749 +1 2.25906843 +1 3.32478514 +1
N -2.04658045 +1 0.30870731 +1 6.38331390 +1
N 1.02317444 +1 1.27444795 +1 4.83327216 +1
N -0.52521597 +1 -1.89685227 +1 4.02091846 +1
N -1.47817465 +1 2.20855804 +1 2.38175885 +1
N -2.05715467 +1 1.34750943 +1 6.79925919 +1
N 6.67525038 +1 -1.54952364 +1 4.19949656 +1
N 3.61222982 +1 -4.38555972 +1 2.41558917 +1
N 2.53285763 +1 -0.91189972 +1 2.46983830 +1
N 2.55497972 +1 -2.86159925 +1 5.52830673 +1
N 5.63456168 +1 -1.89590748 +1 3.97837584 +1
N 4.08619397 +1 -5.06719223 +1 3.16595263 +1
N 3.13324856 +1 -0.96116138 +1 1.52680176 +1
N 2.56425838 +1 -1.82284513 +1 5.94436153 +1
N 2.61055948 +1 4.43224555 +1 -2.42139041 +1
N -0.45239519 +1 1.59615865 +1 -4.20548032 +1
N -1.53179986 +1 5.06924421 +1 -4.15122997 +1
N -1.51028917 +1 3.12011505 +1 -1.09280253 +1
N 1.56998475 +1 4.08573245 +1 -2.64290327 +1
N 0.02154896 +1 0.91449738 +1 -3.45513558 +1
N -0.93136281 +1 5.02118528 +1 -5.09428697 +1
N -1.49984804 +1 4.15884640 +1 -0.67668748 +1
N 7.22201423 +1 1.26184097 +1 -3.27649988 +1
N 4.15899094 +1 -1.57417495 +1 -5.06043366 +1
N 3.07958583 +1 1.89919224 +1 -5.00620267 +1
N 3.10466993 +1 -0.05025057 +1 -1.94770215 +1
N 6.18132336 +1 0.91548296 +1 -3.49770131 +1
N 4.63295206 +1 -2.25583128 +1 -4.31008710 +1
N 3.68004188 +1 1.85052261 +1 -5.94921951 +1
N 3.10819089 +1 0.98855010 +1 -1.53169221 +1
N 4.64293113 +1 6.03013279 +1 2.61467894 +1
N 1.57993062 +1 3.19411793 +1 0.83067801 +1
N 0.50057164 +1 6.66749451 +1 0.88495562 +1
N 0.52505495 +1 4.71802443 +1 3.94350984 +1
N 3.60225072 +1 5.68381303 +1 2.39338104 +1
N 2.05386149 +1 2.51249035 +1 1.58105779 +1
N 1.10089956 +1 6.61891535 +1 -0.05812306 +1
N 0.52946987 +1 5.75689201 +1 4.35935222 +1
N 9.25431716 +1 2.85984631 +1 1.75967869 +1
N 6.19129025 +1 0.02376919 +1 -0.02426953 +1
N 5.11193969 +1 3.49760240 +1 0.02996839 +1
N 5.13583920 +1 1.54774541 +1 3.08843563 +1
N 8.21364836 +1 2.51342603 +1 1.53847891 +1
N 6.66529101 +1 -0.65782314 +1 0.72609998 +1
N 5.71232014 +1 3.44810791 +1 -0.91303933 +1
N 5.14166611 +1 2.58650938 +1 3.50452172 +1
Tv 9.23697070 +1 -6.34653986 +1 -1.71228392 +1
Tv 4.06545020 +1 3.20012542 +1 10.08610854 +1
Tv 5.16590452 +1 8.83181776 +1 -4.88175650 +1