SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 22:11:51 2021
No. of days remaining = 364
Empirical Formula: C48 H48 O8 = 104 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
I (XULDUD01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 157.78176 KCAL/MOL = 660.15890 KJ/MOL
H.o.F. per unit cell = 19.72272 KCAL, for 8 unit cells, unit cell = C6 H6 O1
TOTAL ENERGY = -8885.77303 EV
ELECTRONIC ENERGY = -34647258.96156 EV
CORE-CORE REPULSION = 34638373.18852 EV
VOLUME OF UNIT CELL = 453.379 CUBIC ANGSTROMS
DENSITY = 1.379 GRAMS/CC
A = 9.602 ANGSTROMS
B = 9.750 ANGSTROMS
C = 4.845 ANGSTROMS
ALPHA = 90.794 DEGREES
BETA = 90.253 DEGREES
GAMMA = 91.445 DEGREES
VOLUME OF CLUSTER = 906.75809 ANGSTROMS**3 = 546.062 CM**3/MOLE
GRADIENT NORM = 13.77285 = 1.35054 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.961731 EV
HOMO LUMO ENERGIES (EV) = -9.962 -0.048
MOLECULAR WEIGHT = 752.9024
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.49 GPa
Tv( 106) Pressure: 0.70 GPa
Tv( 107) Pressure: 0.20 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 3 MINUTES AND 59.789 SECONDS
COMPUTATION TIME = 3 MINUTES AND 56.173 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
I (XULDUD01)
O 0.02481159 +1 0.00433703 +1 -0.01099866 +1
C -1.01558132 +1 1.70791106 +1 0.98256225 +1
C -1.90966388 +1 2.51943088 +1 1.86390809 +1
C -2.46616805 +1 1.13914810 +1 2.46031465 +1
C -1.52746248 +1 0.43331871 +1 1.53404260 +1
C -0.87231418 +1 -0.55858685 +1 0.90485670 +1
H 0.56824176 +1 1.89530203 +1 -0.61217314 +1
H -1.40136230 +1 3.14555834 +1 2.60479069 +1
H -2.66659745 +1 3.11854326 +1 1.34727884 +1
H -2.26875372 +1 1.00293042 +1 3.52948552 +1
H -3.53251263 +1 0.97311003 +1 2.27285384 +1
H -0.84604471 +1 -1.62287836 +1 0.90412658 +1
C -0.08756877 +1 1.39557536 +1 0.06000095 +1
C -0.03624649 +1 -0.04424020 +1 -4.77276932 +1
C -0.96856503 +1 -0.35744368 +1 -3.85430726 +1
C -1.86415903 +1 -1.16816363 +1 -2.97237022 +1
C -2.42260725 +1 0.21259413 +1 -2.38117522 +1
C -1.48257209 +1 0.91772084 +1 -3.30694968 +1
C -0.82434688 +1 1.91030597 +1 -3.93319630 +1
O 0.07769935 +1 1.34667735 +1 -4.84369503 +1
H 0.62007830 +1 -0.54237525 +1 -5.44489879 +1
H -1.35883508 +1 -1.79231230 +1 -2.22769555 +1
H -2.62005411 +1 -1.77170415 +1 -3.48554463 +1
H -2.22520994 +1 0.34773286 +1 -1.31204737 +1
H -3.48900780 +1 0.37740748 +1 -2.56825952 +1
H -0.79916906 +1 2.97516953 +1 -3.93587111 +1
C 0.28056029 +1 -4.97773159 +1 -0.06791556 +1
C 1.20939634 +1 -5.28833018 +1 -0.99002752 +1
C 2.10405497 +1 -6.09857146 +1 -1.87256314 +1
C 2.66293495 +1 -4.71680844 +1 -2.46285142 +1
C 1.71812123 +1 -4.01239128 +1 -1.54202054 +1
C 1.05819707 +1 -3.02112805 +1 -0.91674012 +1
O 0.16349703 +1 -3.58641856 +1 0.00108959 +1
H -0.37425255 +1 -5.47996405 +1 0.60445101 +1
H 1.59392707 +1 -6.71966600 +1 -2.61648042 +1
H 2.85933029 +1 -6.70305314 +1 -1.36048567 +1
H 2.47058100 +1 -4.57845103 +1 -3.53182338 +1
H 3.72741239 +1 -4.54920256 +1 -2.26783630 +1
H 1.02663076 +1 -1.95707515 +1 -0.92129163 +1
C 0.23148023 +1 -3.53107845 +1 4.76719587 +1
C 1.16303182 +1 -3.21782861 +1 3.84796181 +1
C 2.05791168 +1 -2.40635795 +1 2.96499802 +1
C 2.61928339 +1 -3.78820914 +1 2.37815752 +1
C 1.67441758 +1 -4.49339712 +1 3.29896818 +1
C 1.01423406 +1 -5.48656029 +1 3.92187854 +1
O 0.11426882 +1 -4.92227640 +1 4.83492138 +1
H -0.42465082 +1 -3.03184224 +1 5.43931401 +1
H 1.55044444 +1 -1.78683756 +1 2.21777813 +1
H 2.81250100 +1 -1.79828971 +1 3.47425982 +1
H 2.42559296 +1 -3.92497210 +1 1.30940559 +1
H 3.68427950 +1 -3.95303516 +1 2.57198975 +1
H 0.98631265 +1 -6.55112497 +1 3.91969525 +1
O 4.94860611 +1 0.01596885 +1 -0.01760757 +1
C 3.90220437 +1 1.71587641 +1 0.97664995 +1
C 3.01235218 +1 2.52371383 +1 1.86652695 +1
C 2.45562424 +1 1.14066769 +1 2.45704585 +1
C 3.39660133 +1 0.43913096 +1 1.52945937 +1
C 4.05717747 +1 -0.55053925 +1 0.90217794 +1
H 5.48501559 +1 1.90851044 +1 -0.62059070 +1
H 3.52455459 +1 3.14433745 +1 2.60988681 +1
H 2.25585675 +1 3.12786686 +1 1.35665119 +1
H 2.65028361 +1 1.00186643 +1 3.52649087 +1
H 1.39049144 +1 0.97394383 +1 2.26264488 +1
H 4.09270529 +1 -1.61437089 +1 0.90851675 +1
C 4.82954822 +1 1.40708115 +1 0.05202665 +1
C 4.87969325 +1 -0.04565855 +1 -4.78192926 +1
C 3.94888707 +1 -0.35677226 +1 -3.86130555 +1
C 3.05890596 +1 -1.16584889 +1 -2.97109342 +1
C 2.49986905 +1 0.21743645 +1 -2.38476092 +1
C 3.44024578 +1 0.92005353 +1 -3.31225778 +1
C 4.10160240 +1 1.91122762 +1 -3.93711566 +1
O 4.99857617 +1 1.34538780 +1 -4.85165439 +1
H 5.53599961 +1 -0.54559715 +1 -5.45373788 +1
H 3.56727046 +1 -1.78494400 +1 -2.22379524 +1
H 2.30287617 +1 -1.77401691 +1 -3.47714429 +1
H 2.69424703 +1 0.35494840 +1 -1.31544135 +1
H 1.43453567 +1 0.38150581 +1 -2.57759249 +1
H 4.13418196 +1 2.97602192 +1 -3.93344240 +1
C 5.22447222 +1 -4.97355170 +1 -0.06408526 +1
C 6.15072225 +1 -5.28465794 +1 -0.98887840 +1
C 7.04379533 +1 -6.09568075 +1 -1.87174419 +1
C 7.59642709 +1 -4.71425303 +1 -2.46931432 +1
C 6.65708821 +1 -4.00900887 +1 -1.54305354 +1
C 6.00134912 +1 -3.01770068 +1 -0.91275318 +1
O 5.10850494 +1 -3.58232271 +1 0.00650629 +1
H 4.57105332 +1 -5.47505074 +1 0.60933042 +1
H 6.53789559 +1 -6.72379053 +1 -2.61226365 +1
H 7.80216021 +1 -6.69516694 +1 -1.35749168 +1
H 7.40159050 +1 -4.57928831 +1 -3.53883961 +1
H 8.66243626 +1 -4.54652546 +1 -2.28163857 +1
H 5.97460416 +1 -1.95320374 +1 -0.91269979 +1
C 5.17334239 +1 -3.52593393 +1 4.76860799 +1
C 6.10211173 +1 -3.21379260 +1 3.84609445 +1
C 6.99686154 +1 -2.40372347 +1 2.96243045 +1
C 7.55217922 +1 -3.78602010 +1 2.37102035 +1
C 6.61227927 +1 -4.49009709 +1 3.29791420 +1
C 5.95542817 +1 -5.48190517 +1 3.92698741 +1
O 5.05689288 +1 -4.91678694 +1 4.84006145 +1
H 4.51975487 +1 -3.02633716 +1 5.44248143 +1
H 6.49269993 +1 -1.77830534 +1 2.21801767 +1
H 7.75432656 +1 -1.80009675 +1 3.47417998 +1
H 7.35637393 +1 -3.92042433 +1 1.30150153 +1
H 8.61860130 +1 -3.95172972 +1 2.55855699 +1
H 5.93126115 +1 -6.54685463 +1 3.93082026 +1
Tv -0.07449320 +1 -0.14132864 +1 9.60096632 +1
Tv -0.09977679 +1 9.74874627 +1 -0.10316743 +1
Tv 9.68947286 +1 -0.03472096 +1 0.03184300 +1