SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:32:56 2021
No. of days remaining = 365
Empirical Formula: C40 H40 Cl8 Be8 = 96 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Cyclopentadienyl)-chloro-beryllium (JEFKIO)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -449.41762 KCAL/MOL = -1880.36332 KJ/MOL
H.o.F. per unit cell = -56.17720 KCAL, for 8 unit cells, unit cell = C5 H5 Cl1 Be1
TOTAL ENERGY = -7833.60595 EV
ELECTRONIC ENERGY = -25414777.14537 EV
CORE-CORE REPULSION = 25406943.53942 EV
VOLUME OF UNIT CELL = 455.025 CUBIC ANGSTROMS
DENSITY = 1.599 GRAMS/CC
A = 6.283 ANGSTROMS
B = 8.277 ANGSTROMS
C = 8.751 ANGSTROMS
ALPHA = 90.061 DEGREES
BETA = 90.418 DEGREES
GAMMA = 90.882 DEGREES
VOLUME OF CLUSTER = 910.04977 ANGSTROMS**3 = 548.044 CM**3/MOLE
GRADIENT NORM = 13.57082 = 1.38507 PER ATOM
NO. OF FILLED LEVELS = 136
IONIZATION POTENTIAL = 10.299255 EV
HOMO LUMO ENERGIES (EV) = -10.299 -0.046
MOLECULAR WEIGHT = 876.4774
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.68 GPa
Tv( 98) Pressure: 0.13 GPa
Tv( 99) Pressure: 0.67 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 6 MINUTES AND 55.023 SECONDS
COMPUTATION TIME = 6 MINUTES AND 51.560 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Cyclopentadienyl)-chloro-beryllium (JEFKIO)
Cl -0.02061139 +1 0.28683130 +1 -0.10112294 +1
Be 1.83324248 +1 0.31072172 +1 -0.13463811 +1
C 3.45491140 +1 1.29683247 +1 -0.12371934 +1
C 3.33798753 +1 0.44271397 +1 -1.27376358 +1
C 3.14132360 +1 -0.90070553 +1 -0.80763285 +1
C 3.12545541 +1 -0.87558691 +1 0.62535923 +1
C 3.30764254 +1 0.48280701 +1 1.04918587 +1
H 3.66161877 +1 2.35044685 +1 -0.14097035 +1
H 3.43681082 +1 0.75237009 +1 -2.29750722 +1
H 3.07555890 +1 -1.78341137 +1 -1.42201163 +1
H 3.03262239 +1 -1.73064525 +1 1.26855524 +1
H 3.38049102 +1 0.82656845 +1 2.06394678 +1
Cl -4.57468859 +1 1.93059683 +1 2.12876847 +1
Be -4.40914755 +1 0.08953047 +1 2.27330457 +1
C -5.20637793 +1 -1.63043565 +1 2.28833330 +1
C -4.42210680 +1 -1.37564852 +1 3.46609862 +1
C -3.08875708 +1 -1.04942231 +1 3.04515675 +1
C -3.05335597 +1 -1.08775360 +1 1.61267386 +1
C -4.36407504 +1 -1.43400274 +1 1.14331981 +1
H -6.22937674 +1 -1.95515578 +1 2.27237592 +1
H -4.76479371 +1 -1.47395663 +1 4.47959130 +1
H -2.24496641 +1 -0.86485353 +1 3.68974140 +1
H -2.18692462 +1 -0.92031092 +1 1.00105856 +1
H -4.65539536 +1 -1.57778383 +1 0.11935064 +1
Cl 3.69784696 +1 -1.31018357 +1 -4.15809191 +1
Be 1.84447902 +1 -1.33836569 +1 -4.18133211 +1
C 0.23100050 +1 -2.33291340 +1 -4.14254849 +1
C 0.36837597 +1 -1.55015366 +1 -5.34069508 +1
C 0.54508344 +1 -0.17918686 +1 -4.95531316 +1
C 0.52905503 +1 -0.11698582 +1 -3.52326424 +1
C 0.34420543 +1 -1.44746461 +1 -3.01949299 +1
H 0.03639215 +1 -3.38698525 +1 -4.09628491 +1
H 0.29875766 +1 -1.92267151 +1 -6.34599074 +1
H 0.62430660 +1 0.66469351 +1 -5.62252527 +1
H 0.60049174 +1 0.77736883 +1 -2.93432478 +1
H 0.24749317 +1 -1.73051707 +1 -1.98771716 +1
Cl 3.93486779 +1 -7.47975709 +1 -1.44302462 +1
Be 3.75116136 +1 -5.63950866 +1 -1.53887307 +1
C 4.57855251 +1 -3.93975536 +1 -1.63857776 +1
C 3.73985443 +1 -4.07907880 +1 -0.47868533 +1
C 2.41999035 +1 -4.42184687 +1 -0.92677909 +1
C 2.44706004 +1 -4.51018170 +1 -2.35739005 +1
C 3.78146132 +1 -4.21993592 +1 -2.79835657 +1
H 5.60788400 +1 -3.63566529 +1 -1.63835706 +1
H 4.04006809 +1 -3.90149701 +1 0.53794140 +1
H 1.54602021 +1 -4.53883350 +1 -0.30554857 +1
H 1.60288868 +1 -4.71558713 +1 -2.98787759 +1
H 4.11693310 +1 -4.16229748 +1 -3.81748180 +1
Cl 4.14215560 +1 4.95544101 +1 -0.23091664 +1
Be 5.99528857 +1 4.97447158 +1 -0.27158896 +1
C 7.60296378 +1 5.97927937 +1 -0.26736545 +1
C 7.48541828 +1 5.13695308 +1 -1.42587509 +1
C 7.30807732 +1 3.78635348 +1 -0.97338518 +1
C 7.30764310 +1 3.79515357 +1 0.46029620 +1
C 7.47973603 +1 5.15026128 +1 0.89760823 +1
H 7.79044035 +1 7.03663748 +1 -0.27423846 +1
H 7.56794148 +1 5.46025209 +1 -2.44762282 +1
H 7.24437114 +1 2.90875696 +1 -1.59564809 +1
H 7.23147633 +1 2.93158833 +1 1.09342434 +1
H 7.55941120 +1 5.48444909 +1 1.91502293 +1
Cl -0.32745509 +1 6.62624709 +1 1.96900153 +1
Be -0.14175072 +1 4.78701872 +1 2.10608471 +1
C -0.98683586 +1 3.08977275 +1 2.14905786 +1
C -0.20118875 +1 3.34751557 +1 3.32531304 +1
C 1.14206311 +1 3.63262784 +1 2.90467202 +1
C 1.18235380 +1 3.56596156 +1 1.47313735 +1
C -0.13514486 +1 3.24341010 +1 1.00451122 +1
H -2.01941947 +1 2.79505788 +1 2.13370391 +1
H -0.55182707 +1 3.28098551 +1 4.33913797 +1
H 1.98871836 +1 3.80986651 +1 3.54896879 +1
H 2.05594694 +1 3.69474112 +1 0.86181699 +1
H -0.42482885 +1 3.08716566 +1 -0.01780925 +1
Cl 7.92092295 +1 3.39086264 +1 -4.33614521 +1
Be 6.06801138 +1 3.34416306 +1 -4.35040715 +1
C 4.46361857 +1 2.33431819 +1 -4.29817186 +1
C 4.57527040 +1 3.13171191 +1 -5.48905286 +1
C 4.74725723 +1 4.49939412 +1 -5.09058436 +1
C 4.75323061 +1 4.54561003 +1 -3.65782958 +1
C 4.58891310 +1 3.20773192 +1 -3.16709089 +1
H 4.27664079 +1 1.27805089 +1 -4.26267346 +1
H 4.48883733 +1 2.76976447 +1 -6.49627415 +1
H 4.80683473 +1 5.35095604 +1 -5.74943850 +1
H 4.82776789 +1 5.43353912 +1 -3.05912075 +1
H 4.51333793 +1 2.91311770 +1 -2.13628787 +1
Cl 8.16548131 +1 -2.79877636 +1 -1.61424106 +1
Be 7.97548602 +1 -0.95824348 +1 -1.70481564 +1
C 8.79051660 +1 0.74949628 +1 -1.79038444 +1
C 7.96060033 +1 0.59237890 +1 -0.62738753 +1
C 6.64082637 +1 0.24399606 +1 -1.06996933 +1
C 6.65780808 +1 0.17429524 +1 -2.50168088 +1
C 7.98696716 +1 0.47875807 +1 -2.94771795 +1
H 9.81955226 +1 1.05581721 +1 -1.79363807 +1
H 8.26728191 +1 0.75864257 +1 0.38909804 +1
H 5.77356349 +1 0.11131490 +1 -0.44337539 +1
H 5.81002537 +1 -0.02830672 +1 -3.12869588 +1
H 8.31611727 +1 0.55223406 +1 -3.96732482 +1
Tv 8.37922703 +1 9.35874915 +1 -0.34112012 +1
Tv -0.16639411 +1 0.27926140 +1 8.27043808 +1
Tv -6.56325083 +1 5.77835528 +1 -0.33647486 +1