SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 19:15:21 2021
No. of days remaining = 364
Empirical Formula: C40 H60 P2 Ir4 I6 F12 = 124 atoms
MERS=(1,1,1) UHF PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(mu-2-Iodo)-bis(h5-pentamethylcyclopentadienyl)-di-iridium hexafluorophosphae (GUSJEJ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -451.11783 KCAL/MOL = -1887.47701 KJ/MOL
H.o.F. per unit cell = -225.55892 KCAL, for 2 unit cells, unit cell = C20 H30 P1 Ir2 I3 F6
TOTAL ENERGY = -14370.50315 EV
ELECTRONIC ENERGY = -27384620.63775 EV
CORE-CORE REPULSION = 27370250.13459 EV
VOLUME OF UNIT CELL = 2026.913 CUBIC ANGSTROMS
DENSITY = 1.934 GRAMS/CC
A = 11.365 ANGSTROMS
B = 15.318 ANGSTROMS
C = 13.382 ANGSTROMS
ALPHA = 118.612 DEGREES
BETA = 82.388 DEGREES
GAMMA = 94.370 DEGREES
GRADIENT NORM = 5.23346 = 0.46998 PER ATOM
(SZ) = 0.000000
(S**2) = 2.153738
NO. OF ALPHA ELECTRONS = 196
NO. OF BETA ELECTRONS = 196
IONIZATION POTENTIAL = 7.980871 EV
ALPHA SOMO LUMO (EV) = -7.981 -3.213
BETA SOMO LUMO (EV) = -8.263 -3.239
MOLECULAR WEIGHT = 2361.1493
Pressure required to constrain translation vectors
Tv( 125) Pressure: 0.04 GPa
Tv( 126) Pressure: 0.06 GPa
Tv( 127) Pressure: 0.03 GPa
SCF CALCULATIONS = 61
WALL-CLOCK TIME = 17 MINUTES AND 59.680 SECONDS
COMPUTATION TIME = 17 MINUTES AND 46.620 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(mu-2-Iodo)-bis(h5-pentamethylcyclopentadienyl)-di-iridium hexafluorophosphae (GUSJEJ)
P -0.07727201 +1 1.16891920 +1 0.09166358 +1
Ir 6.61828794 +1 1.87110000 +1 0.09880129 +1
I 4.38474004 +1 3.44464460 +1 -0.43555085 +1
I 10.06580717 +1 3.12504312 +1 1.85095919 +1
C 0.29405723 +1 -4.99242086 +1 -0.00628613 +1
C -0.83426408 +1 -4.23644832 +1 0.67646041 +1
C 1.64486515 +1 -4.74395349 +1 0.67975047 +1
C 2.52288574 +1 -4.24647081 +1 -0.23056175 +1
C 3.95551402 +1 -3.95534327 +1 -0.03324787 +1
C 1.90336074 +1 -4.90736919 +1 2.12348244 +1
C 7.06445577 +1 -2.00971189 +1 0.12019198 +1
C 5.29118341 +1 -0.70558695 +1 0.84049542 +1
C 4.08573347 +1 -0.37105257 +1 1.58196977 +1
C 6.18067527 +1 -1.76944077 +1 1.19306072 +1
C 6.13866915 +1 -2.51651346 +1 2.45241811 +1
C 8.04698850 +1 -3.10230667 +1 0.06335074 +1
H -1.81621249 +1 -4.40003339 +1 0.22080341 +1
H -0.63825479 +1 -3.14587110 +1 0.59803379 +1
H -0.91521649 +1 -4.44817170 +1 1.74968523 +1
H 2.49580896 +1 -5.80840102 +1 2.34894853 +1
H 0.99130173 +1 -4.95312914 +1 2.73349907 +1
H 2.48097452 +1 -4.05407021 +1 2.52896240 +1
H 4.30344976 +1 0.05717142 +1 2.58444767 +1
H 3.45356910 +1 -1.26195013 +1 1.79840162 +1
H 3.41667297 +1 0.35050779 +1 1.07338217 +1
H 5.61489458 +1 -1.98753766 +1 3.27125464 +1
H 7.14120760 +1 -2.76780149 +1 2.83604775 +1
H 5.60492797 +1 -3.48485272 +1 2.34981406 +1
I 8.37226588 +1 3.25636134 +1 -1.97667001 +1
C 5.71652250 +1 -0.12028562 +1 -0.48070268 +1
C 6.83161542 +1 -1.06443935 +1 -0.90477437 +1
C 4.59169996 +1 -0.13363882 +1 -1.50596367 +1
H 4.83073963 +1 0.42229866 +1 -2.43047727 +1
H 4.34712841 +1 -1.16405309 +1 -1.80555950 +1
H 3.64853082 +1 0.30274091 +1 -1.13214915 +1
C 7.48743611 +1 -1.03618973 +1 -2.20698935 +1
H 6.82441469 +1 -0.65999841 +1 -3.01605919 +1
H 8.35453183 +1 -0.34492959 +1 -2.22577061 +1
H 7.88192525 +1 -2.02007549 +1 -2.51801962 +1
C 0.54071876 +1 -4.42913956 +1 -1.41047252 +1
C 1.82859767 +1 -4.00885931 +1 -1.50855254 +1
C -0.51438645 +1 -4.23982945 +1 -2.42669318 +1
H -1.52910507 +1 -4.29533003 +1 -2.00791500 +1
H -0.42777741 +1 -3.24359311 +1 -2.89495144 +1
H -0.44522156 +1 -4.97937361 +1 -3.23894397 +1
C 2.46966646 +1 -3.30770063 +1 -2.64017629 +1
H 3.52131093 +1 -3.60375440 +1 -2.76474233 +1
H 1.95289571 +1 -3.48599310 +1 -3.59241043 +1
H 2.44786558 +1 -2.21495932 +1 -2.46781992 +1
Ir 0.04353979 +1 -7.26321015 +1 -0.13069476 +1
Ir 4.13280317 +1 6.92099952 +1 6.39263625 +1
Ir -2.96566345 +1 -4.19350478 +1 6.19061501 +1
I 9.78197563 +1 4.64172124 +1 5.90241270 +1
I 6.39332983 +1 6.14395556 +1 7.81628457 +1
C 3.36183539 +1 1.14216161 +1 7.31700480 +1
C 4.45757427 +1 0.75629806 +1 8.21152753 +1
C 2.05006023 +1 1.54433869 +1 7.69711192 +1
C 1.29489962 +1 1.70988056 +1 6.53708201 +1
C -0.09858196 +1 2.14815027 +1 6.43464451 +1
C 1.58701342 +1 1.72261408 +1 9.08879134 +1
C -2.82805693 +1 -0.28627527 +1 6.25636090 +1
C -1.66880590 +1 -2.29351808 +1 6.67221860 +1
C -0.47194412 +1 -2.54929088 +1 7.54869639 +1
C -2.60875813 +1 -1.22423529 +1 7.21571535 +1
C -3.05155995 +1 -1.14378001 +1 8.62171386 +1
C -3.66611059 +1 0.92000971 +1 6.34585684 +1
H 5.42385932 +1 1.17062389 +1 7.89317360 +1
H 4.56135908 +1 -0.35026925 +1 8.19634232 +1
H 4.28279049 +1 1.05189026 +1 9.25417403 +1
H 0.55666441 +1 2.10761511 +1 9.12963560 +1
H 2.22309833 +1 2.43164996 +1 9.63679068 +1
H 1.61158667 +1 0.76647355 +1 9.63397451 +1
H -0.70392075 +1 -2.96994467 +1 8.53657641 +1
H 0.06651603 +1 -1.59694419 +1 7.72782820 +1
H 0.29200195 +1 -3.19734565 +1 7.08702078 +1
H -2.49160961 +1 -1.82240398 +1 9.28363727 +1
H -4.12319049 +1 -1.34243046 +1 8.74147858 +1
H -2.88936054 +1 -0.12261796 +1 9.01198350 +1
I 3.33485842 +1 4.55004822 +1 5.12303373 +1
C -1.30859437 +1 -1.74776889 +1 5.28855410 +1
C -2.02705056 +1 -0.61663456 +1 5.05652941 +1
C -0.23455914 +1 -2.27952315 +1 4.43026827 +1
H -0.55477536 +1 -2.39961298 +1 3.38347037 +1
H 0.62472959 +1 -1.57653246 +1 4.41520099 +1
H 0.18597308 +1 -3.23678513 +1 4.76976622 +1
C -1.99515233 +1 0.22874258 +1 3.85331589 +1
H -1.78445128 +1 -0.35338702 +1 2.93931986 +1
H -2.93914890 +1 0.76117081 +1 3.67447482 +1
H -1.19907481 +1 0.99158244 +1 3.92320162 +1
C 3.41352668 +1 1.08902332 +1 5.86013248 +1
C 2.16264425 +1 1.37999233 +1 5.37830563 +1
C 4.62944101 +1 0.75526212 +1 5.09438808 +1
H 5.54681830 +1 1.01749685 +1 5.63773967 +1
H 4.68016181 +1 -0.33418777 +1 4.91288951 +1
H 4.66360230 +1 1.26726158 +1 4.12404187 +1
C 1.68478026 +1 1.35671407 +1 3.98876286 +1
H 0.98498453 +1 2.17405143 +1 3.76176012 +1
H 2.49310750 +1 1.40962852 +1 3.24768033 +1
H 1.13505806 +1 0.41728440 +1 3.78037944 +1
F 1.30162200 +1 1.89436495 +1 0.30868777 +1
F -0.60161505 +1 1.73258112 +1 1.46268660 +1
F -1.46816145 +1 0.45790891 +1 -0.15555384 +1
F 0.47663724 +1 -0.13056706 +1 0.78591811 +1
F -0.63522172 +1 2.47659880 +1 -0.62051032 +1
F 0.40780354 +1 0.64617212 +1 -1.32056290 +1
P 3.82969695 +1 -3.60350552 +1 6.26646972 +1
F 2.55779452 +1 -4.53912555 +1 6.23970949 +1
F 4.66334564 +1 -4.78457967 +1 6.91392148 +1
F 5.12483538 +1 -2.69441373 +1 6.29234035 +1
F 3.43558484 +1 -3.09193776 +1 7.70657019 +1
F 4.23407168 +1 -4.10931528 +1 4.82243914 +1
F 3.00239827 +1 -2.42884040 +1 5.61792205 +1
H 4.57184188 +1 -4.43802270 +1 -0.81386758 +1
H 4.32940555 +1 -4.34829117 +1 0.92615205 +1
H 4.15630395 +1 -2.87675486 +1 -0.06964179 +1
H 8.12565497 +1 -3.55932594 +1 -0.94165943 +1
H 7.79345506 +1 -3.94452652 +1 0.73358384 +1
H 9.05940730 +1 -2.76382425 +1 0.33655617 +1
H -0.33710209 +1 2.61470886 +1 5.46852043 +1
H -0.36627005 +1 2.88343154 +1 7.21426935 +1
H -0.79526036 +1 1.29885734 +1 6.56081679 +1
H -3.88354851 +1 1.22161326 +1 7.38309494 +1
H -3.18894805 +1 1.79689781 +1 5.87257211 +1
H -4.63641201 +1 0.77613761 +1 5.84609444 +1
Tv -7.25263547 +1 8.58082282 +1 1.71005077 +1
Tv -10.82299329 +1 -10.82106348 +1 0.64001718 +1
Tv 2.01943322 +1 6.36578721 +1 -11.59666125 +1