SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 18:05:28 2021
No. of days remaining = 364
Empirical Formula: C12 H48 N12 O12 Dy2 Cl6 = 92 atoms
MERS=(1,1,1) SPARKLES CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dy Complex Sparkle (CECLIF10)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -312.54501 KCAL/MOL = -1307.68831 KJ/MOL
H.o.F. per unit cell = -156.27250 KCAL, for 2 unit cells, unit cell = C6 H24 N6 O6 Dy1 Cl3
TOTAL ENERGY = -9572.19040 EV
ELECTRONIC ENERGY = -31865670.17280 EV
CORE-CORE REPULSION = 31856097.98241 EV
VOLUME OF UNIT CELL = 854.706 CUBIC ANGSTROMS
DENSITY = 2.118 GRAMS/CC
A = 9.596 ANGSTROMS
B = 9.476 ANGSTROMS
C = 9.743 ANGSTROMS
ALPHA = 97.976 DEGREES
BETA = 98.033 DEGREES
GAMMA = 98.984 DEGREES
GRADIENT NORM = 16.94183 = 1.76631 PER ATOM
NO. OF FILLED LEVELS = 138
IONIZATION POTENTIAL = 11.135712 EV
HOMO LUMO ENERGIES (EV) = -11.136 -0.421
MOLECULAR WEIGHT = 1090.3024
Pressure required to constrain translation vectors
Tv( 93) Pressure: 0.15 GPa
Tv( 94) Pressure: 0.22 GPa
Tv( 95) Pressure: 0.32 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 7 MINUTES AND 20.879 SECONDS
COMPUTATION TIME = 7 MINUTES AND 17.783 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) SPARKLES CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dy Complex Sparkle (CECLIF10)
Dy -0.00440482 +1 -0.00729273 +1 -0.01085515 +1
O 2.36105160 +1 -0.05071793 +1 0.17520626 +1
O -1.44740749 +1 1.84295686 +1 0.13988207 +1
N 0.92354725 +1 2.37514627 +1 -0.17136213 +1
N -0.01480021 +1 3.48762049 +1 -0.10008503 +1
C -1.32139489 +1 3.09156616 +1 -0.03286132 +1
C -2.42884584 +1 4.05414831 +1 -0.13031637 +1
H 3.06286781 +1 -0.77116434 +1 -0.04453829 +1
H 3.02575948 +1 0.48046195 +1 0.75703996 +1
H 1.45963985 +1 2.56062539 +1 -1.08966481 +1
H 1.68099192 +1 2.68315189 +1 0.52354451 +1
H 0.32595171 +1 4.40748423 +1 -0.42114327 +1
H -2.15456701 +1 5.08601173 +1 0.15855716 +1
H -3.29565733 +1 3.75504081 +1 0.48495814 +1
H -2.80198076 +1 4.10768732 +1 -1.17755474 +1
O 0.67235999 +1 -1.99044833 +1 1.10567745 +1
O 0.59525290 +1 0.50678867 +1 2.22519753 +1
O 0.32925087 +1 0.60853831 +1 -2.25633981 +1
O -1.88606262 +1 -1.18837263 +1 -0.78211424 +1
N 0.67809271 +1 -1.76445247 +1 -1.74150248 +1
N -1.97472274 +1 -0.46024195 +1 1.55727218 +1
H 0.43267238 +1 -2.38390224 +1 2.03216886 +1
H 1.49146133 +1 -2.60530240 +1 1.00735839 +1
H 1.29735154 +1 1.14506203 +1 2.62311287 +1
H 0.48762830 +1 -0.00740103 +1 3.11080890 +1
C 0.51340923 +1 -0.02946943 +1 -3.33626448 +1
C -3.02723784 +1 -1.46278604 +1 -0.30135399 +1
N 0.77303170 +1 -1.35186121 +1 -3.13357550 +1
H -0.00502048 +1 -2.59940190 +1 -1.78424263 +1
H 1.59220821 +1 -2.31343962 +1 -1.59930303 +1
N -3.13310976 +1 -1.16110760 +1 1.02284546 +1
H -2.40823338 +1 0.44831156 +1 1.95033081 +1
H -1.79962447 +1 -0.97456125 +1 2.48376075 +1
C 0.41786467 +1 0.53422127 +1 -4.69175036 +1
C -4.16443799 +1 -2.00212247 +1 -1.06118817 +1
H 0.87359400 +1 -2.08933505 +1 -3.84269006 +1
H -3.97748317 +1 -1.20208498 +1 1.60844097 +1
H 0.90022652 +1 -0.07948271 +1 -5.47150445 +1
H 0.85527621 +1 1.54652255 +1 -4.75723511 +1
H -0.65127961 +1 0.64633938 +1 -4.98646339 +1
H -4.94717600 +1 -2.46848879 +1 -0.43771449 +1
H -3.85073017 +1 -2.75691271 +1 -1.80333565 +1
H -4.66295395 +1 -1.18271840 +1 -1.62900060 +1
Dy 5.02099423 +1 -2.11116812 +1 4.73752503 +1
O 2.65439619 +1 -2.11902278 +1 4.52560140 +1
O 7.37163415 +1 4.67337347 +1 0.15693406 +1
N 5.00248669 +1 4.05385538 +1 0.34195828 +1
N 5.97970373 +1 2.97447023 +1 0.27871887 +1
C 7.27350642 +1 3.41640380 +1 0.27313368 +1
C 8.40738862 +1 2.48394512 +1 0.32378689 +1
H 1.95356347 +1 -1.36875481 +1 4.60843713 +1
H 1.97547095 +1 -2.77128099 +1 4.12207682 +1
H 4.43522802 +1 3.82756272 +1 1.23741630 +1
H 4.28466231 +1 3.73781586 +1 -0.38833685 +1
H 5.66071094 +1 2.04092622 +1 0.57950642 +1
H 8.17599101 +1 1.46789168 +1 -0.04212061 +1
H 9.26535999 +1 2.85361341 +1 -0.26785413 +1
H 8.75525499 +1 2.37021035 +1 1.37267546 +1
O 4.34200581 +1 -0.08252150 +1 3.71267218 +1
O 4.47759513 +1 -2.62677825 +1 2.48163314 +1
O 3.24572172 +1 -8.19711420 +1 -0.68638232 +1
O -2.27273927 +1 0.03734127 +1 8.47586290 +1
N 2.68132641 +1 -5.86236827 +1 -1.18700821 +1
N -2.15682576 +1 -0.49085260 +1 6.08260898 +1
H 4.50813197 +1 0.29891229 +1 2.76893287 +1
H 3.62147420 +1 0.61285204 +1 3.92061014 +1
H 3.74535989 +1 -3.22643325 +1 2.06948110 +1
H 4.65182699 +1 -2.15427028 +1 1.58782717 +1
C 2.92716951 +1 -7.60326463 +1 0.38521742 +1
C -1.17032022 +1 0.44469923 +1 8.00823089 +1
N 2.51719782 +1 -6.31578758 +1 0.18629504 +1
H 3.26200077 +1 -4.95490678 +1 -1.08811257 +1
H 1.72503857 +1 -5.41313683 +1 -1.38154243 +1
N -1.05634702 +1 0.27172494 +1 6.65688007 +1
H -1.65900833 +1 -1.30753365 +1 5.57626856 +1
H -2.39723090 +1 0.09976715 +1 5.21876946 +1
C 2.92810584 +1 -8.22171560 +1 1.72083136 +1
C -0.11654154 +1 1.09473039 +1 8.79774785 +1
H 2.41155247 +1 -5.58619184 +1 0.90703450 +1
H -0.18048963 +1 0.30644208 +1 6.11452462 +1
H 2.32712796 +1 -7.68307504 +1 2.47521909 +1
H 2.55508659 +1 -9.26331662 +1 1.69013741 +1
H 3.96342078 +1 -8.26916131 +1 2.11817537 +1
H 0.62203284 +1 1.65560936 +1 8.19775669 +1
H -0.53777901 +1 1.79633298 +1 9.54284203 +1
H 0.45942772 +1 0.33178078 +1 9.36140696 +1
Cl 1.85102486 +1 -4.43387686 +1 2.53017155 +1
Cl 1.51079629 +1 0.79114194 +1 5.02647927 +1
Cl 5.34824517 +1 -0.01996475 +1 0.72744829 +1
Cl 3.18947783 +1 2.33270669 +1 2.19654856 +1
Cl 3.42251388 +1 -2.93898397 +1 -0.36733161 +1
Cl -0.41786799 +1 -2.07054659 +1 4.01828179 +1
Tv -9.10018204 +1 0.91005752 +1 2.90505481 +1
Tv -1.42253572 +1 -5.40767327 +1 -7.64997890 +1
Tv 0.84249328 +1 8.57683057 +1 -4.54496474 +1