SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 14:45:14 2021
No. of days remaining = 364
Empirical Formula: C18 H18 O36 Sc6 = 78 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(tris(mu-2-Formato-O,O')-scandium) (SCFORM11)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2612.15130 KCAL/MOL = -10929.24106 KJ/MOL
H.o.F. per unit cell = -435.35855 KCAL, for 6 unit cells, unit cell = C3 H3 O6 Sc1
TOTAL ENERGY = -13374.59569 EV
ELECTRONIC ENERGY = -44110675.48650 EV
CORE-CORE REPULSION = 44097300.89081 EV
VOLUME OF UNIT CELL = 724.642 CUBIC ANGSTROMS
DENSITY = 2.475 GRAMS/CC
A = 10.075 ANGSTROMS
B = 8.308 ANGSTROMS
C = 10.071 ANGSTROMS
ALPHA = 90.259 DEGREES
BETA = 59.288 DEGREES
GAMMA = 90.252 DEGREES
GRADIENT NORM = 4.94516 = 0.55993 PER ATOM
NO. OF FILLED LEVELS = 162
IONIZATION POTENTIAL = 11.236702 EV
HOMO LUMO ENERGIES (EV) = -11.237 0.546
MOLECULAR WEIGHT = 1080.0540
Pressure required to constrain translation vectors
Tv( 79) Pressure: 0.01 GPa
Tv( 80) Pressure: 0.19 GPa
Tv( 81) Pressure: -0.03 GPa
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 1 MINUTE AND 57.664 SECONDS
COMPUTATION TIME = 1 MINUTE AND 55.291 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(tris(mu-2-Formato-O,O')-scandium) (SCFORM11)
Sc -0.22408200 +1 0.00327255 +1 0.24451482 +1
O -2.36969307 +1 0.67433821 +1 5.58187450 +1
C -2.71255670 +1 1.86600869 +1 5.79928497 +1
H -2.03009106 +1 2.51546376 +1 6.36548090 +1
O -3.80403296 +1 2.34700242 +1 5.39674779 +1
O -5.19687358 +1 -0.79150088 +1 6.02046438 +1
C -6.27434909 +1 -0.30429917 +1 5.58716918 +1
H -7.21990113 +1 -0.63097008 +1 6.04448095 +1
O -6.31778312 +1 0.53607838 +1 4.65208993 +1
O -3.60570897 +1 -1.07341805 +1 3.22375584 +1
C -3.63701988 +1 -0.21708008 +1 2.30180598 +1
H -3.35923362 +1 -0.52912867 +1 1.28428358 +1
O -3.97607675 +1 0.98033496 +1 2.49064820 +1
O -4.13972017 +1 -3.13465667 +1 5.03073221 +1
O -1.30622013 +1 -1.69789504 +1 4.59879276 +1
O -2.87096567 +1 -1.38596384 +1 7.39177675 +1
Sc -5.18450201 +1 2.11905977 +1 3.80799290 +1
Sc -3.24932916 +1 -1.23497666 +1 5.31038065 +1
O -6.58698797 +1 1.89402707 +1 2.23869096 +1
O -6.40635829 +1 3.26311133 +1 5.11202181 +1
O -4.03535385 +1 3.69071220 +1 2.96821518 +1
C -0.22709053 +1 -2.18742715 +1 5.02388456 +1
H 0.71449025 +1 -1.86625141 +1 4.55488641 +1
C -3.81039931 +1 -4.33253836 +1 4.82576910 +1
H -4.50536365 +1 -4.97663893 +1 4.26674062 +1
C -2.85866250 +1 -2.25422956 +1 8.30413112 +1
H -3.13276419 +1 -1.94592621 +1 9.32388645 +1
Sc 1.70699359 +1 -3.35582523 +1 1.73204623 +1
O 2.56085041 +1 -1.43686585 +1 2.03599537 +1
C 2.20080014 +1 -0.25601425 +1 2.27941177 +1
H 2.86873604 +1 0.38986404 +1 2.86721801 +1
O 1.10600051 +1 0.22097459 +1 1.87676209 +1
O -0.24321280 +1 -2.92234718 +1 2.44117628 +1
C -1.31729184 +1 -2.42482424 +1 2.01104187 +1
H -2.26389673 +1 -2.73395843 +1 2.47806986 +1
O -1.35404962 +1 -1.59512046 +1 1.06534888 +1
O 1.37827854 +1 -3.19441751 +1 -0.35165873 +1
C 1.33360644 +1 -2.32692901 +1 -1.26251955 +1
H 1.58932482 +1 -2.62892006 +1 -2.28867147 +1
O 1.01144448 +1 -1.12839180 +1 -1.05095473 +1
O -3.02865007 +1 1.45416757 +1 -1.54953035 +1
O -0.19686636 +1 2.90128835 +1 -1.93404701 +1
O -1.76953562 +1 3.20993583 +1 0.82084848 +1
O -1.60284382 +1 -0.22472698 +1 -1.34083895 +1
O -1.46883655 +1 1.13876236 +1 1.53420285 +1
O 0.93643439 +1 1.57517522 +1 -0.57420411 +1
C 0.88460824 +1 2.42264135 +1 -1.50470982 +1
H 1.82661106 +1 2.75821223 +1 -1.96258993 +1
C -1.76141945 +1 2.34618946 +1 1.73703532 +1
H -2.02267118 +1 2.66236469 +1 2.75723562 +1
C -2.69436622 +1 0.25691440 +1 -1.74491367 +1
H -3.38278604 +1 -0.39982511 +1 -2.29579221 +1
Sc -8.19539305 +1 0.88040925 +1 8.85195944 +1
O -7.29839550 +1 2.78101941 +1 9.10616705 +1
C -7.63722950 +1 3.97389652 +1 9.32907620 +1
H -6.94193496 +1 4.62051982 +1 9.88259370 +1
O -8.73474685 +1 4.45562607 +1 8.94702363 +1
O -10.14185586 +1 1.33774203 +1 9.55796009 +1
C -11.22447981 +1 1.81230718 +1 9.12380565 +1
H -12.16807592 +1 1.47891008 +1 9.57996842 +1
O -11.27364169 +1 2.65231893 +1 8.18713043 +1
O -8.56116670 +1 1.03789066 +1 6.77080300 +1
C -8.59097889 +1 1.89826773 +1 5.85231723 +1
H -8.32011896 +1 1.58791519 +1 4.83289572 +1
O -8.91987257 +1 3.09756800 +1 6.04917000 +1
O -9.08227945 +1 -1.01893965 +1 8.56977807 +1
O -6.24987515 +1 0.40950622 +1 8.15206492 +1
O -7.81240498 +1 0.73088990 +1 10.93097988 +1
Sc -10.13045278 +1 4.23336141 +1 7.36603321 +1
O -7.66885676 +1 -2.70840792 +1 8.77616654 +1
O -7.47346802 +1 -1.33012496 +1 11.66143710 +1
O -5.12579648 +1 -0.90627015 +1 9.52871506 +1
C -5.17075685 +1 -0.06266056 +1 8.59488882 +1
H -4.22457275 +1 0.27491814 +1 8.14784398 +1
C -8.74807014 +1 -2.21464943 +1 8.35835002 +1
H -9.43041216 +1 -2.85408798 +1 7.78053887 +1
C -7.78594841 +1 -0.12548139 +1 11.85355062 +1
H -8.04732860 +1 0.19224901 +1 12.87356602 +1
Tv 8.59472196 +1 3.10516156 +1 -4.24136961 +1
Tv 3.86101213 +1 -6.72032337 +1 2.99073545 +1
Tv 2.38901849 +1 -2.74944769 +1 -9.38879038 +1