SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 16:36:20 2021
No. of days remaining = 364
Empirical Formula: C24 H48 N8 O4 Au4 Br20 = 108 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
p-Phenylenediammonium tetrabromo-gold(iii) bromide monohydrate (GEVHAR)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -548.17058 KCAL/MOL = -2293.54572 KJ/MOL
H.o.F. per unit cell = -137.04265 KCAL, for 4 unit cells, unit cell = C6 H12 N2 O1 Au1 Br5
TOTAL ENERGY = -13471.08077 EV
ELECTRONIC ENERGY = -39496652.36859 EV
CORE-CORE REPULSION = 39483181.28782 EV
VOLUME OF UNIT CELL = 1468.440 CUBIC ANGSTROMS
DENSITY = 3.278 GRAMS/CC
A = 6.721 ANGSTROMS
B = 19.844 ANGSTROMS
C = 11.010 ANGSTROMS
ALPHA = 90.005 DEGREES
BETA = 89.633 DEGREES
GAMMA = 89.245 DEGREES
GRADIENT NORM = 17.70770 = 1.70392 PER ATOM
NO. OF FILLED LEVELS = 196
IONIZATION POTENTIAL = 9.790597 EV
HOMO LUMO ENERGIES (EV) = -9.791 -1.697
MOLECULAR WEIGHT = 2898.6404
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.05 GPa
Tv( 110) Pressure: 1.31 GPa
Tv( 111) Pressure: 0.11 GPa
SCF CALCULATIONS = 36
WALL-CLOCK TIME = 20 MINUTES AND 39.402 SECONDS
COMPUTATION TIME = 20 MINUTES AND 13.726 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
p-Phenylenediammonium tetrabromo-gold(iii) bromide monohydrate (GEVHAR)
Au 0.66870719 +1 -0.11664316 +1 0.15228770 +1
Br -8.71532996 +1 7.07971542 +1 1.75667179 +1
Br -6.02332112 +1 8.91781774 +1 1.71783195 +1
Br -4.36909214 +1 6.45268908 +1 0.61120723 +1
Br -6.90248923 +1 4.55764724 +1 0.76631297 +1
Au -6.49021736 +1 6.74946512 +1 1.21301488 +1
Au 1.72738924 +1 0.50146671 +1 -3.47486175 +1
Br -0.49808130 +1 0.80498377 +1 -2.91389672 +1
Br 1.31090585 +1 -1.66441212 +1 -4.02193219 +1
Br 3.88166340 +1 0.18064625 +1 -3.92688947 +1
Br 2.16996550 +1 2.68789610 +1 -3.01556303 +1
Br 2.88661283 +1 -0.43055922 +1 -0.42401818 +1
Br 1.07387900 +1 2.07361197 +1 0.62123378 +1
Br -1.44945140 +1 0.16161035 +1 0.77800136 +1
Br 0.20556641 +1 -2.27516699 +1 -0.38833873 +1
Au -8.91314121 +1 7.86400775 +1 -1.54693888 +1
Br -6.68344833 +1 7.53240085 +1 -2.06924370 +1
Br -9.36676043 +1 5.67773724 +1 -1.98417700 +1
Br -11.06757127 +1 8.20200650 +1 -1.11075946 +1
Br -8.48846227 +1 10.03706516 +1 -1.02281545 +1
Br 0.13135634 +1 5.78052399 +1 0.11291962 +1
Br -10.92826206 +1 2.35500492 +1 -0.88126722 +1
Br -5.99816018 +1 0.91271575 +1 1.25612013 +1
Br 3.69260351 +1 6.03748541 +1 -4.12599113 +1
O 1.69362521 +1 4.75184022 +1 2.97836024 +1
H 1.19317193 +1 5.02234018 +1 2.18533864 +1
H 2.60414537 +1 4.62710813 +1 2.65572910 +1
O -9.29504947 +1 1.36521600 +1 2.16682395 +1
H -9.47868888 +1 1.17993856 +1 3.10817226 +1
H -8.33861383 +1 1.20587116 +1 2.07165587 +1
O -7.57623469 +1 1.86860263 +1 -1.61764038 +1
H -7.06117722 +1 1.59660162 +1 -0.83371118 +1
H -8.48261393 +1 1.97704274 +1 -1.27932884 +1
O 3.45465047 +1 5.26502862 +1 -0.81250505 +1
H 3.58565268 +1 5.44569957 +1 -1.76371616 +1
H 2.50091950 +1 5.40064845 +1 -0.67157602 +1
N -7.29910925 +1 -0.06388604 +1 -3.59738304 +1
H -7.36326774 +1 0.81601559 +1 -3.02682658 +1
H -7.67283093 +1 0.12944766 +1 -4.54962386 +1
H -7.91812365 +1 -0.76153562 +1 -3.14429354 +1
C -5.91472506 +1 -0.57720433 +1 -3.64254982 +1
C -5.44238067 +1 -1.13055120 +1 -4.83219668 +1
H -6.06275767 +1 -1.15836410 +1 -5.73260373 +1
C -5.14056394 +1 -0.51951670 +1 -2.48352687 +1
H -5.52560804 +1 -0.08470505 +1 -1.55604986 +1
N -1.99889900 +1 -2.12126000 +1 -3.74789452 +1
H -1.94486909 +1 -3.00463345 +1 -4.31623989 +1
H -1.62258332 +1 -2.31604586 +1 -2.79682044 +1
H -1.37642911 +1 -1.42888384 +1 -4.20381592 +1
C -3.37974449 +1 -1.59857904 +1 -3.70129844 +1
C -3.85083995 +1 -1.04235935 +1 -2.51276587 +1
H -3.22983622 +1 -1.01374830 +1 -1.61264822 +1
C -4.15352611 +1 -1.65402606 +1 -4.86113084 +1
H -3.76937744 +1 -2.08974704 +1 -5.78905786 +1
N -16.10838577 +1 -0.80284344 +1 2.89333217 +1
H -16.64308214 +1 -1.59559472 +1 2.45768806 +1
H -16.08249485 +1 -0.95312474 +1 3.92539319 +1
H -16.64655300 +1 0.06263605 +1 2.70984504 +1
C -14.75189362 +1 -0.68787929 +1 2.32110463 +1
C -13.67757072 +1 -0.41599076 +1 3.16727140 +1
H -13.81444168 +1 -0.31519627 +1 4.24776640 +1
C -14.60135584 +1 -0.83057750 +1 0.94120010 +1
H -15.45546992 +1 -1.04191393 +1 0.28977815 +1
N -10.90221656 +1 -0.31068627 +1 0.65790448 +1
H -10.35654492 +1 0.46893503 +1 1.10464696 +1
H -10.93213135 +1 -0.14391023 +1 -0.37075201 +1
H -10.37378386 +1 -1.18574915 +1 0.82501472 +1
C -12.25777540 +1 -0.42031112 +1 1.23395270 +1
C -13.33265477 +1 -0.68940590 +1 0.38736348 +1
H -13.19570477 +1 -0.78582561 +1 -0.69330988 +1
C -12.40833109 +1 -0.27539708 +1 2.61327160 +1
H -11.55508394 +1 -0.06196448 +1 3.26479259 +1
N -0.78166598 +1 4.13539384 +1 -2.32931295 +1
H -0.37111832 +1 5.08264780 +1 -2.52682135 +1
H -0.44245072 +1 3.81574737 +1 -1.39635967 +1
H -0.40766831 +1 3.48738795 +1 -3.04642501 +1
C -2.25643979 +1 4.15881965 +1 -2.39427865 +1
C -2.98476126 +1 3.31642051 +1 -1.55483988 +1
H -2.48835104 +1 2.66434783 +1 -0.83048658 +1
C -2.86442271 +1 5.00544578 +1 -3.32132038 +1
H -2.27665363 +1 5.65619749 +1 -3.97637317 +1
N -6.45565126 +1 4.19795703 +1 -2.64241315 +1
H -6.86857068 +1 3.24573807 +1 -2.48073564 +1
H -6.79292203 +1 4.55654382 +1 -3.56131974 +1
H -6.82858508 +1 4.81731777 +1 -1.89993600 +1
C -4.98110977 +1 4.16534326 +1 -2.57414266 +1
C -4.25259358 +1 5.00658617 +1 -3.41435147 +1
H -4.74943337 +1 5.65837925 +1 -4.13840584 +1
C -4.37332669 +1 3.31740455 +1 -1.64805336 +1
H -4.96061840 +1 2.66691008 +1 -0.99233964 +1
N -10.07120130 +1 3.96454223 +1 1.61922532 +1
H -9.89174728 +1 2.93094764 +1 1.68307592 +1
H -10.08869494 +1 4.23185108 +1 0.61182584 +1
H -9.26515056 +1 4.44178741 +1 2.06269696 +1
C -11.32221041 +1 4.34356883 +1 2.30604932 +1
C -12.09683782 +1 5.37497653 +1 1.77631141 +1
H -11.81225944 +1 5.88254940 +1 0.85023446 +1
C -11.66746138 +1 3.67244505 +1 3.47926944 +1
H -11.04594358 +1 2.86758667 +1 3.88422085 +1
N -14.85175978 +1 5.46572818 +1 4.30618524 +1
H -15.03226810 +1 6.49882744 +1 4.22803660 +1
H -14.83566219 +1 5.21090241 +1 5.31653370 +1
H -15.65704127 +1 4.98322984 +1 3.86659696 +1
C -13.60095193 +1 5.08310544 +1 3.62090938 +1
C -12.82646557 +1 4.05150526 +1 4.15023761 +1
H -13.11043456 +1 3.54401936 +1 5.07633557 +1
C -13.25548579 +1 5.75423423 +1 2.44735367 +1
H -13.87512626 +1 6.56069225 +1 2.04268413 +1
Tv 1.35681262 +1 -1.70536590 +1 6.35839008 +1
Tv 19.11224940 +1 -2.79289490 +1 -4.55107334 +1
Tv -2.09435797 +1 -10.55955304 +1 -2.31072717 +1