SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 04:46:04 2021
No. of days remaining = 364
Empirical Formula: C24 H60 Au4 I16 S4 = 108 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Triethylsulfonium tetraiodoaurate (GEJQIV)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 24.01619 KCAL/MOL = 100.48375 KJ/MOL
H.o.F. per unit cell = 6.00405 KCAL, for 4 unit cells, unit cell = C6 H15 Au1 I4 S1
TOTAL ENERGY = -10784.86446 EV
ELECTRONIC ENERGY = -22568691.99362 EV
CORE-CORE REPULSION = 22557907.12916 EV
VOLUME OF UNIT CELL = 1897.004 CUBIC ANGSTROMS
DENSITY = 2.885 GRAMS/CC
A = 16.925 ANGSTROMS
B = 14.704 ANGSTROMS
C = 7.762 ANGSTROMS
ALPHA = 80.044 DEGREES
BETA = 87.649 DEGREES
GAMMA = 85.927 DEGREES
GRADIENT NORM = 10.16521 = 0.97815 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 8.256108 EV
HOMO LUMO ENERGIES (EV) = -8.256 -3.913
MOLECULAR WEIGHT = 3295.3160
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.17 GPa
Tv( 110) Pressure: 0.38 GPa
Tv( 111) Pressure: -0.03 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 11 MINUTES AND 27.150 SECONDS
COMPUTATION TIME = 11 MINUTES AND 15.626 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Triethylsulfonium tetraiodoaurate (GEJQIV)
Au -0.01868849 +1 -0.10479909 +1 -0.07041971 +1
I 2.74269484 +1 0.14558285 +1 0.39221860 +1
I -0.29563983 +1 2.69483930 +1 0.05495304 +1
I -2.77574805 +1 -0.38485206 +1 -0.54594574 +1
I 0.25843066 +1 -2.89226714 +1 -0.19310263 +1
Au -4.33250598 +1 10.37450329 +1 1.02610950 +1
I -2.31094836 +1 8.44147914 +1 0.76581908 +1
I -6.24222285 +1 8.48563334 +1 0.19376248 +1
I -6.33811857 +1 12.32939435 +1 1.28736680 +1
I -2.46144703 +1 12.26611501 +1 1.90987576 +1
Au -6.29613038 +1 3.81308465 +1 -5.04197021 +1
I -6.39209794 +1 5.63709732 +1 -2.92029827 +1
I -8.24199420 +1 3.50406307 +1 0.68724722 +1
I -6.99372993 +1 -0.25173330 +1 0.22792955 +1
I -5.07805285 +1 1.86700849 +1 -3.38994085 +1
Au 2.74800377 +1 8.90407418 +1 -1.57372553 +1
I 1.53021445 +1 6.60089209 +1 -0.52240535 +1
I 0.46133329 +1 6.33864735 +1 3.48026081 +1
I 3.16632987 +1 8.98438020 +1 4.75857757 +1
I 4.32501890 +1 9.21291803 +1 0.75426851 +1
S 4.35888284 +1 3.74921626 +1 -3.51371156 +1
C 6.08628776 +1 3.69766154 +1 -1.36913256 +1
C 2.21575373 +1 1.97151709 +1 -3.42134218 +1
C 4.05769870 +1 5.96528008 +1 -5.12328403 +1
C 5.18913136 +1 4.64015927 +1 -2.14659569 +1
H 6.82795620 +1 3.17880438 +1 -1.99278993 +1
C 3.27955619 +1 5.05678029 +1 -4.19238050 +1
S -1.93508741 +1 6.89563258 +1 -4.73489834 +1
C -0.98722708 +1 4.68808500 +1 -3.37298741 +1
C -2.74770617 +1 9.11091683 +1 -3.27287166 +1
C -3.21502324 +1 6.50459265 +1 -7.14901494 +1
C -2.08053095 +1 5.11633785 +1 -4.33201200 +1
H 6.66525514 +1 4.25157041 +1 -0.61162891 +1
C -3.40929046 +1 7.13820272 +1 -5.78618627 +1
S -3.52821358 +1 -1.66413895 +1 -3.85514833 +1
C -5.54245830 +1 -1.66480278 +1 -5.73994975 +1
C -1.35020617 +1 0.00125345 +1 -4.18673122 +1
C -3.46750857 +1 -3.93400824 +1 -2.29055666 +1
H 5.53457758 +1 2.92868529 +1 -0.80712601 +1
C -1.71729720 +1 -1.46016716 +1 -4.01958370 +1
H 2.71826815 +1 1.22910422 +1 -4.06219885 +1
S -10.63798348 +1 0.79325369 +1 -5.16768366 +1
C -11.45900306 +1 2.95452632 +1 -6.68283004 +1
C -9.87503707 +1 -1.49647474 +1 -6.52161742 +1
C -9.32158089 +1 1.40169460 +1 -2.80992518 +1
C -10.46125064 +1 2.55800750 +1 -5.61274161 +1
H 1.59498223 +1 2.61202647 +1 -4.05931865 +1
C -9.21101639 +1 0.54335066 +1 -4.05337544 +1
H 1.51371366 +1 1.39169425 +1 -2.79980297 +1
C 3.18462844 +1 2.73763449 +1 -2.54394901 +1
H 4.58331627 +1 5.43273812 +1 -5.92678911 +1
H 4.78515059 +1 6.60673021 +1 -4.60719128 +1
C -2.45286794 +1 7.63069453 +1 -3.14262051 +1
H 3.37101713 +1 6.66444726 +1 -5.63709646 +1
C -4.06688039 +1 -1.36165512 +1 -5.57530899 +1
H 4.46627005 +1 5.13382429 +1 -1.46391658 +1
C -3.65294653 +1 -3.48500761 +1 -3.72671033 +1
H 5.78240440 +1 5.47721960 +1 -2.57748930 +1
C -10.06112329 +1 -0.00423197 +1 -6.70736996 +1
H 2.44006733 +1 4.58171107 +1 -4.74442377 +1
H 2.78802374 +1 5.65366488 +1 -3.39793116 +1
H -1.02899337 +1 3.59842021 +1 -3.20621505 +1
H 0.02546640 +1 4.90314533 +1 -3.73920574 +1
H -1.08332523 +1 5.13850749 +1 -2.37307498 +1
H -1.85817433 +1 9.70436887 +1 -3.53781129 +1
H -3.09136566 +1 9.52106910 +1 -2.30913468 +1
H -3.54042916 +1 9.34381466 +1 -3.99415399 +1
H -3.07098269 +1 5.41629218 +1 -7.12812440 +1
H -2.38758938 +1 6.94628110 +1 -7.72134112 +1
H -4.12059223 +1 6.65441532 +1 -7.76796151 +1
H -2.01847596 +1 4.53133640 +1 -5.27690006 +1
H -3.07727343 +1 4.86099061 +1 -3.91495401 +1
H -4.33634569 +1 6.75836906 +1 -5.31233587 +1
H -3.58732269 +1 8.23129070 +1 -5.90836159 +1
H -5.78847105 +1 -2.72853317 +1 -5.62820452 +1
H -6.18154393 +1 -1.08882210 +1 -5.05522216 +1
H -5.87594820 +1 -1.38607466 +1 -6.75537815 +1
H -0.25708031 +1 0.13206359 +1 -4.16015136 +1
H -1.75260962 +1 0.65553464 +1 -3.39932020 +1
H -1.68262432 +1 0.41647817 +1 -5.14747983 +1
H -3.66293732 +1 -5.02074721 +1 -2.20220845 +1
H -2.44345622 +1 -3.79801647 +1 -1.91884354 +1
H -4.15592178 +1 -3.45160301 +1 -1.58395982 +1
H -1.30252785 +1 -2.05156114 +1 -4.86431601 +1
H -1.23117241 +1 -1.88559699 +1 -3.11479123 +1
H -11.27208990 +1 2.47683386 +1 -7.65643539 +1
H -11.40420946 +1 4.03950148 +1 -6.87307399 +1
H -12.50164142 +1 2.74716850 +1 -6.40667694 +1
H -9.52063114 +1 -1.95877602 +1 -7.45794996 +1
H -9.12960119 +1 -1.75692716 +1 -5.75949272 +1
H -10.81383380 +1 -2.01693249 +1 -6.27442632 +1
H -10.20391876 +1 1.17370062 +1 -2.19644229 +1
H -8.44912942 +1 1.23007869 +1 -2.15091960 +1
H -9.30825910 +1 2.48266871 +1 -3.00035896 +1
H -9.43084746 +1 2.80713832 +1 -5.93982343 +1
H -10.62123407 +1 3.17043161 +1 -4.69618729 +1
H -9.18716270 +1 -0.53260217 +1 -3.75911943 +1
H -8.24030355 +1 0.72103762 +1 -4.55889565 +1
H 3.79071638 +1 2.01501390 +1 -1.94387305 +1
H 2.62977103 +1 3.34091021 +1 -1.79408262 +1
H -1.62135676 +1 7.47644211 +1 -2.41180176 +1
H -3.32037305 +1 7.10303573 +1 -2.69381480 +1
H -3.46736400 +1 -1.92841940 +1 -6.31784773 +1
H -3.87508046 +1 -0.28830516 +1 -5.81564547 +1
H -2.92425905 +1 -3.99944818 +1 -4.38394178 +1
H -4.64868825 +1 -3.81357439 +1 -4.10042843 +1
H -9.13109715 +1 0.45476268 +1 -7.10227599 +1
H -10.82398477 +1 0.18499277 +1 -7.50093960 +1
Tv -4.94174026 +1 -15.54821040 +1 -4.50276046 +1
Tv 13.24843436 +1 -5.98604988 +1 2.20467931 +1
Tv -0.75576445 +1 -2.24694404 +1 7.39126046 +1