SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 21:27:58 2021
No. of days remaining = 364
Empirical Formula: C24 O24 Re12 F44 = 104 atoms
MERS=(1,1,1) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hexacarbonyl-rhenium(i) (mu-2-fluoro)-bis(pentafluoro-rhenium(v)) (FUZJOZ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2986.39245 KCAL/MOL = -12495.06602 KJ/MOL
H.o.F. per unit cell = -746.59811 KCAL, for 4 unit cells, unit cell = C6 O6 Re3 F11
TOTAL ENERGY = -33224.65803 EV
ELECTRONIC ENERGY = -68107775.63309 EV
CORE-CORE REPULSION = 68074550.97507 EV
VOLUME OF UNIT CELL = 1681.978 CUBIC ANGSTROMS
DENSITY = 3.695 GRAMS/CC
A = 8.365 ANGSTROMS
B = 14.177 ANGSTROMS
C = 14.200 ANGSTROMS
ALPHA = 87.762 DEGREES
BETA = 91.623 DEGREES
GAMMA = 90.008 DEGREES
GRADIENT NORM = 10.82068 = 1.06105 PER ATOM
(SZ) = 4.000000
(S**2) = 20.009336
NO. OF ALPHA ELECTRONS = 320
NO. OF BETA ELECTRONS = 312
IONIZATION POTENTIAL = 7.771614 EV
ALPHA SOMO LUMO (EV) = -7.772 -0.540
BETA SOMO LUMO (EV) = -7.773 -0.467
MOLECULAR WEIGHT = 3742.6632
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.23 GPa
Tv( 106) Pressure: 0.14 GPa
Tv( 107) Pressure: 0.22 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 11 MINUTES AND 35.461 SECONDS
COMPUTATION TIME = 11 MINUTES AND 31.142 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hexacarbonyl-rhenium(i) (mu-2-fluoro)-bis(pentafluoro-rhenium(v)) (FUZJOZ)
Re -0.30901210 +1 0.22088797 +1 -0.26185517 +1
F -3.25904972 +1 -2.33546362 +1 -0.61607679 +1
F -3.57024933 +1 -0.37505776 +1 0.34650282 +1
F -6.20781425 +1 -0.29130035 +1 -1.96988011 +1
F -5.92816682 +1 -0.47855705 +1 0.26375609 +1
F -5.73346339 +1 -2.47312178 +1 -0.86136485 +1
F -4.41682514 +1 -1.99873471 +1 -2.58347020 +1
Re -2.53187509 +1 -3.87732832 +1 0.48829446 +1
F -4.40368432 +1 -3.90031583 +1 0.49072276 +1
F -2.98804813 +1 -3.99302543 +1 2.32192129 +1
F -2.81041159 +1 -5.72055290 +1 0.76149435 +1
F -3.01881690 +1 -4.55155100 +1 -1.19780193 +1
F -1.11296903 +1 -3.24588835 +1 -0.60119762 +1
Re -4.69662821 +1 -0.94794187 +1 -1.07538706 +1
Re 2.90729614 +1 -8.71186343 +1 6.38620125 +1
F 3.09769143 +1 -6.86597682 +1 6.74695969 +1
F 4.12320920 +1 -9.75878053 +1 5.41092933 +1
F 3.15839982 +1 -7.61833562 +1 4.72738130 +1
F 3.02275490 +1 -10.48741665 +1 7.31077000 +1
F 4.37678932 +1 -8.56752686 +1 7.52554946 +1
F 1.28773495 +1 -7.86582568 +1 5.93353630 +1
Re 3.85676549 +1 -5.67122981 +1 4.43088731 +1
F 2.62367282 +1 -6.07035345 +1 3.05762752 +1
F 4.05207022 +1 -4.23835718 +1 5.64552359 +1
F 5.19994148 +1 -4.49990220 +1 3.80263697 +1
F 4.86430338 +1 -6.71140494 +1 3.24043891 +1
F 5.03279571 +1 -6.71389054 +1 5.43964486 +1
Re 0.40474919 +1 1.11931479 +1 4.16655780 +1
F 0.67328768 +1 -0.92538893 +1 3.93061825 +1
F -0.92917820 +1 0.53070759 +1 2.94483732 +1
F 1.76420463 +1 2.37921151 +1 4.11519903 +1
F -0.17638549 +1 2.58525555 +1 5.17877137 +1
F -0.88349426 +1 0.39411830 +1 5.31625340 +1
F 1.31248636 +1 0.33272482 +1 5.60762190 +1
Re 2.31390215 +1 -2.05716667 +1 3.89446837 +1
F 1.28089940 +1 -2.92273433 +1 5.18592398 +1
F 0.99655552 +1 -3.12218508 +1 3.06688857 +1
F 3.05427640 +1 -3.87539212 +1 3.77503312 +1
F 2.77883618 +1 -0.23552995 +1 3.92596886 +1
F 2.14640381 +1 -1.47811889 +1 2.10765782 +1
Re -1.64727265 +1 -10.34305709 +1 2.32271086 +1
F -0.53019964 +1 -8.89859092 +1 1.44538121 +1
F -1.71768880 +1 -11.89638458 +1 1.27720026 +1
F 0.10719058 +1 -10.99807299 +1 2.29417283 +1
F -1.60322959 +1 -11.98374575 +1 3.47549920 +1
F -2.42007333 +1 -9.47076696 +1 0.78154202 +1
F -0.78463100 +1 -9.78351712 +1 3.90176333 +1
Re -0.93843594 +1 -8.07274660 +1 -0.42793293 +1
F -0.92249270 +1 -6.84503029 +1 0.96378116 +1
F -2.35796167 +1 -8.64815341 +1 -1.50733703 +1
F -0.26003153 +1 -8.19248227 +1 -2.17663239 +1
F 0.92597907 +1 -7.90537978 +1 -0.35441903 +1
F -0.46055988 +1 -9.88389820 +1 -0.52902931 +1
Re 0.10832839 +1 5.64189721 +1 6.36940719 +1
C 1.31537075 +1 6.45341078 +1 7.47763251 +1
C -0.02588799 +1 3.90846694 +1 7.37360775 +1
C -1.56416501 +1 6.18881681 +1 7.36375898 +1
C 0.09748998 +1 7.36100090 +1 5.38948757 +1
C 1.79317679 +1 4.92659532 +1 5.52166179 +1
O 2.33179859 +1 7.08273618 +1 7.87343576 +1
O -0.21985776 +1 2.90387354 +1 7.90071335 +1
O -2.48762437 +1 6.40144720 +1 8.00484912 +1
O 0.02455082 +1 8.39138954 +1 4.87832655 +1
O 2.78079016 +1 4.46983631 +1 5.17144822 +1
C -0.72976508 +1 4.95003674 +1 4.89812194 +1
O -0.99140319 +1 4.57090246 +1 3.73653345 +1
C 0.92520795 +1 0.49647881 +1 1.17441283 +1
C -1.08233954 +1 1.81703753 +1 0.36444638 +1
C -1.23634782 +1 -1.03408459 +1 0.84887174 +1
C 0.73074831 +1 -1.37805807 +1 -0.97317294 +1
C 0.67393379 +1 1.30881742 +1 -1.64408553 +1
O 1.27743080 +1 0.76114919 +1 2.29981597 +1
O -1.24581109 +1 2.92388142 +1 0.82667752 +1
O -1.80679312 +1 -2.01437185 +1 1.24227916 +1
O 1.36889082 +1 -2.21112197 +1 -1.42229065 +1
O 1.22888554 +1 1.81772431 +1 -2.50545877 +1
C -1.77229758 +1 -0.03586321 +1 -1.44924970 +1
O -2.87311109 +1 -0.25742648 +1 -1.87638566 +1
Re -0.80162671 +1 -6.21465833 +1 4.10916789 +1
C -1.99066517 +1 -7.39743935 +1 3.29416702 +1
C -0.68862894 +1 -5.13962678 +1 2.59130992 +1
C 0.53446132 +1 -7.55871036 +1 3.47857428 +1
C -1.11678960 +1 -7.32136442 +1 5.78188119 +1
C -2.12619441 +1 -4.89159984 +1 4.86019914 +1
O -2.36720007 +1 -8.46679545 +1 2.81838100 +1
O -0.90062843 +1 -4.48346579 +1 1.57592370 +1
O 1.28967061 +1 -8.38014554 +1 3.20392815 +1
O -1.31964161 +1 -7.92906486 +1 6.72954874 +1
O -2.84387119 +1 -4.16628171 +1 5.38279581 +1
C 0.76688943 +1 -5.52096543 +1 4.89881428 +1
O 1.95626996 +1 -5.42450581 +1 5.15095162 +1
Re 6.34137228 +1 -1.52461222 +1 5.52734851 +1
C 5.41535196 +1 -1.80534610 +1 3.77964825 +1
C 6.51492238 +1 -3.51598902 +1 5.72123315 +1
C 8.24650306 +1 -1.53435976 +1 4.80723849 +1
C 6.31451914 +1 0.50726129 +1 5.41017971 +1
C 4.53578977 +1 -1.62662448 +1 5.98123855 +1
O 4.30116959 +1 -1.98312870 +1 3.32231429 +1
O 6.61579022 +1 -4.65333801 +1 5.83338820 +1
O 9.27059841 +1 -1.64457618 +1 4.31101921 +1
O 6.40194563 +1 1.64632479 +1 5.42995602 +1
O 3.36704324 +1 -1.80948899 +1 5.66322632 +1
C 6.90043526 +1 -1.41579286 +1 7.24309150 +1
O 7.33839281 +1 -1.57689375 +1 8.39667551 +1
Tv 6.32130178 +1 -0.60383498 +1 -5.44486803 +1
Tv -8.95289708 +1 -4.88151669 +1 -9.84952435 +1
Tv -3.12149704 +1 13.11449688 +1 -4.46032054 +1