SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 11:23:38 2021
No. of days remaining = 364
Empirical Formula: C40 H60 Co4 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Pentamethyl-cyclopentadienyl)-di-cobalt (VOGKEH)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 219.83943 KCAL/MOL = 919.80816 KJ/MOL
H.o.F. per unit cell = 54.95986 KCAL, for 4 unit cells, unit cell = C10 H15 Co1
TOTAL ENERGY = -7323.09241 EV
ELECTRONIC ENERGY = -22490968.19800 EV
CORE-CORE REPULSION = 22483645.10559 EV
VOLUME OF UNIT CELL = 946.050 CUBIC ANGSTROMS
DENSITY = 1.363 GRAMS/CC
A = 11.191 ANGSTROMS
B = 8.902 ANGSTROMS
C = 10.126 ANGSTROMS
ALPHA = 104.672 DEGREES
BETA = 104.073 DEGREES
GAMMA = 88.408 DEGREES
GRADIENT NORM = 10.59456 = 1.03888 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 7.828259 EV
HOMO LUMO ENERGIES (EV) = -7.828 -0.866
MOLECULAR WEIGHT = 776.6468
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.41 GPa
Tv( 106) Pressure: 0.30 GPa
Tv( 107) Pressure: 0.40 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 5 MINUTES AND 2.305 SECONDS
COMPUTATION TIME = 4 MINUTES AND 56.368 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Pentamethyl-cyclopentadienyl)-di-cobalt (VOGKEH)
Co -0.42317951 +1 0.16707223 +1 -0.47970306 +1
C 1.64429483 +1 0.89641945 +1 -0.46589474 +1
C 0.77862732 +1 1.97221775 +1 -0.84612274 +1
C 0.13987953 +1 1.62092214 +1 -2.10002722 +1
C 0.55328929 +1 0.30311424 +1 -2.45541914 +1
C 1.44876064 +1 -0.17992514 +1 -1.41647465 +1
C 2.61308719 +1 0.90170123 +1 0.65909456 +1
C 0.71848645 +1 3.28683685 +1 -0.15980601 +1
C -0.61398342 +1 2.55001971 +1 -2.98578716 +1
C 0.22702007 +1 -0.41842701 +1 -3.70749456 +1
C 2.24543142 +1 -1.43230753 +1 -1.48336096 +1
Co -1.65824519 +1 -0.83330454 +1 0.64943687 +1
C -3.12830747 +1 0.24329119 +1 1.49041265 +1
C -2.41988983 +1 -0.26310889 +1 2.69487991 +1
C -2.51441069 +1 -1.65761949 +1 2.68526557 +1
C -3.39650862 +1 -2.05751376 +1 1.58872834 +1
C -3.88065094 +1 -0.90788075 +1 0.94506434 +1
C -3.48496173 +1 1.68175286 +1 1.34596704 +1
C -1.77749807 +1 0.61660000 +1 3.69897330 +1
C -1.92853886 +1 -2.57343360 +1 3.69107306 +1
C -3.83195492 +1 -3.44558116 +1 1.29674644 +1
C -4.99318943 +1 -0.86331887 +1 -0.03160441 +1
Co -2.86638088 +1 1.31159487 +1 -5.14908216 +1
C -4.96678460 +1 0.81587457 +1 -5.57295210 +1
C -4.22232359 +1 -0.41255817 +1 -5.32943190 +1
C -3.69216436 +1 -0.36540742 +1 -4.00674136 +1
C -4.01916767 +1 0.94262967 +1 -3.45502591 +1
C -4.90513571 +1 1.61928837 +1 -4.39532745 +1
C -5.80748864 +1 1.04064504 +1 -6.77730595 +1
C -4.22430143 +1 -1.57446322 +1 -6.25225285 +1
C -3.02433243 +1 -1.46589047 +1 -3.26897223 +1
C -3.71283474 +1 1.42068661 +1 -2.08349826 +1
C -5.67605034 +1 2.84728768 +1 -4.08707683 +1
Co -1.17621163 +1 2.18869647 +1 -5.53394846 +1
C 0.57462244 +1 1.52628396 +1 -6.76868490 +1
C -0.63035723 +1 2.08508702 +1 -7.44193795 +1
C -0.53757320 +1 3.55625637 +1 -7.27553326 +1
C 0.42951886 +1 3.80572008 +1 -6.30080722 +1
C 1.12198556 +1 2.55280052 +1 -5.99097783 +1
C 1.05615516 +1 0.13889619 +1 -6.96116985 +1
C -1.43792314 +1 1.36803738 +1 -8.46637559 +1
C -1.29381810 +1 4.55606427 +1 -8.07239548 +1
C 0.80348156 +1 5.14159915 +1 -5.77384077 +1
C 2.30906605 +1 2.46811673 +1 -5.10451626 +1
H 3.16156316 +1 1.85497988 +1 0.69790313 +1
H 3.35267858 +1 0.09342517 +1 0.55034589 +1
H 2.09761876 +1 0.76213376 +1 1.62188801 +1
H 1.71851286 +1 3.75028536 +1 -0.12279056 +1
H 0.36495701 +1 3.16972518 +1 0.87617593 +1
H 0.04500423 +1 3.99262261 +1 -0.66716201 +1
H 0.04671819 +1 2.93748998 +1 -3.80005811 +1
H -1.50688352 +1 2.01564672 +1 -3.46175920 +1
H -1.02933441 +1 3.41640310 +1 -2.45613532 +1
H 1.12206278 +1 -0.53380986 +1 -4.33703709 +1
H -0.19956934 +1 -1.40866851 +1 -3.50570461 +1
H -0.52933260 +1 0.14952574 +1 -4.31737189 +1
H 3.24303771 +1 -1.23256066 +1 -1.91841031 +1
H 2.40150192 +1 -1.87620938 +1 -0.48919866 +1
H 1.76495944 +1 -2.19479213 +1 -2.11107661 +1
H -2.58573353 +1 2.31193962 +1 1.42939529 +1
H -3.95026408 +1 1.89427413 +1 0.37637192 +1
H -4.19774067 +1 1.98556789 +1 2.13257614 +1
H -0.83693437 +1 1.03023653 +1 3.30005180 +1
H -1.55238366 +1 0.06893351 +1 4.62627820 +1
H -2.43248807 +1 1.46487576 +1 3.95621506 +1
H -0.88924441 +1 -2.31034763 +1 3.93309840 +1
H -1.87935179 +1 -3.63736067 +1 3.31141835 +1
H -2.52627214 +1 -2.59143892 +1 4.61414600 +1
H -3.16045572 +1 -4.20170150 +1 1.77227822 +1
H -4.84437032 +1 -3.62893678 +1 1.69081352 +1
H -3.84263098 +1 -3.65204027 +1 0.21782718 +1
H -4.61999089 +1 -0.91183807 +1 -1.06923104 +1
H -5.68052863 +1 -1.71153486 +1 0.10944415 +1
H -5.57854016 +1 0.06283594 +1 0.08252647 +1
H -5.19933650 +1 1.36401372 +1 -7.63632189 +1
H -6.32569422 +1 0.11270520 +1 -7.07284695 +1
H -6.57300881 +1 1.80986933 +1 -6.59657407 +1
H -3.48413016 +1 -2.33426452 +1 -5.96094280 +1
H -5.21573384 +1 -2.06049776 +1 -6.24673193 +1
H -4.00623905 +1 -1.26457538 +1 -7.28453823 +1
H -2.42219448 +1 -1.08014711 +1 -2.41758581 +1
H -2.34594286 +1 -2.03770014 +1 -3.91840644 +1
H -3.77266276 +1 -2.16294661 +1 -2.85711884 +1
H -3.39168646 +1 2.47340983 +1 -2.09021879 +1
H -2.88769537 +1 0.83791069 +1 -1.60515818 +1
H -4.60315036 +1 1.33340426 +1 -1.43975667 +1
H -5.92515658 +1 2.91229994 +1 -3.01360535 +1
H -6.62998260 +1 2.87991010 +1 -4.63299763 +1
H -5.11595304 +1 3.76322373 +1 -4.33476422 +1
H 1.45852377 +1 -0.00341781 +1 -7.98119959 +1
H 0.23655554 +1 -0.58427479 +1 -6.82312356 +1
H 1.85959998 +1 -0.12059443 +1 -6.25714825 +1
H -0.90042750 +1 0.50065643 +1 -8.87803521 +1
H -2.36183970 +1 0.99419707 +1 -7.97518720 +1
H -1.72043133 +1 2.02866742 +1 -9.29667372 +1
H -1.22441583 +1 4.36542285 +1 -9.15619290 +1
H -2.37846922 +1 4.53765854 +1 -7.80599330 +1
H -0.80462357 +1 5.59816055 +1 -7.93881331 +1
H 1.74216697 +1 5.49451003 +1 -6.23238639 +1
H 0.93894154 +1 5.12918841 +1 -4.68301970 +1
H 0.02656509 +1 5.89491497 +1 -6.00729145 +1
H 3.14394945 +1 1.96101955 +1 -5.61043497 +1
H 2.08516182 +1 1.90450704 +1 -4.18067739 +1
H 2.66177107 +1 3.46158898 +1 -4.78861591 +1
Tv 0.80791566 +1 -7.53257276 +1 8.23704428 +1
Tv 1.54786843 +1 6.37703006 +1 6.01581069 +1
Tv 8.72573864 +1 -0.93163796 +1 -5.05319712 +1