SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:22:53 2021
No. of days remaining = 364
Empirical Formula: C40 H40 Cr8 Cl16 = 104 atoms
MERS=(1,1,1) UHF MS=12 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(mu-2-Chloro)-bis(h5-cyclopentadienyl)-dichloro-di-chromium (CATSEV01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -587.24701 KCAL/MOL = -2457.04150 KJ/MOL
H.o.F. per unit cell = -73.40588 KCAL, for 8 unit cells, unit cell = C5 H5 Cr1 Cl2
TOTAL ENERGY = -11903.60948 EV
ELECTRONIC ENERGY = -36386838.34825 EV
CORE-CORE REPULSION = 36374934.73877 EV
VOLUME OF UNIT CELL = 1155.070 CUBIC ANGSTROMS
DENSITY = 2.162 GRAMS/CC
A = 9.403 ANGSTROMS
B = 11.769 ANGSTROMS
C = 10.585 ANGSTROMS
ALPHA = 89.288 DEGREES
BETA = 90.100 DEGREES
GAMMA = 80.461 DEGREES
GRADIENT NORM = 15.49397 = 1.51931 PER ATOM
(SZ) = 12.000000
(S**2) = 156.650203
NO. OF ALPHA ELECTRONS = 192
NO. OF BETA ELECTRONS = 168
IONIZATION POTENTIAL = 8.985660 EV
ALPHA SOMO LUMO (EV) = -8.986 -1.191
BETA SOMO LUMO (EV) = -10.012 -1.125
MOLECULAR WEIGHT = 1503.9720
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.40 GPa
Tv( 106) Pressure: 0.52 GPa
Tv( 107) Pressure: 0.52 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 19 MINUTES AND 1.668 SECONDS
COMPUTATION TIME = 18 MINUTES AND 34.453 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=12 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(mu-2-Chloro)-bis(h5-cyclopentadienyl)-dichloro-di-chromium (CATSEV01)
Cr -0.40236198 +1 -1.02025837 +1 -10.21242103 +1
Cl 0.67953280 +1 -0.57970016 +1 -8.19169594 +1
Cl -0.32690945 +1 2.37165901 +1 -8.39157623 +1
C -1.96048512 +1 -1.24464640 +1 -6.40895963 +1
H -1.81704971 +1 -2.28993657 +1 -6.65937492 +1
C -1.16331372 +1 -0.49343396 +1 -5.48239109 +1
H -0.35648738 +1 -0.89836553 +1 -4.88861424 +1
C -1.75722557 +1 0.80765642 +1 -5.32409111 +1
H -1.48476807 +1 1.55016149 +1 -4.58353873 +1
C -2.92994930 +1 0.85729004 +1 -6.15669534 +1
H -3.68400865 +1 1.63231570 +1 -6.12980156 +1
C -3.05180850 +1 -0.41314999 +1 -6.82554203 +1
H -3.89222153 +1 -0.72547022 +1 -7.43537753 +1
Cl -2.15994160 +1 0.20106859 +1 -9.57759312 +1
Cl -1.12037869 +1 -2.84202683 +1 -9.32092539 +1
C -0.38842986 +1 1.51108355 +1 -1.65743242 +1
H -1.13601608 +1 2.08206866 +1 -2.19693502 +1
C -0.03164240 +1 0.13976493 +1 -1.91778915 +1
C 1.14132240 +1 -0.16364187 +1 -1.14039393 +1
H -0.44523392 +1 -0.48301751 +1 -2.69912072 +1
H 1.75969265 +1 -1.04279306 +1 -1.24407548 +1
C 1.49199252 +1 1.00655482 +1 -0.39022599 +1
C 0.54331624 +1 2.04082250 +1 -0.70844242 +1
H 2.39326555 +1 1.12917755 +1 0.20074311 +1
H 0.59947060 +1 3.07077474 +1 -0.37584473 +1
Cr -1.11396459 +1 0.62999707 +1 -7.51045798 +1
Cr -7.48663483 +1 3.17062172 +1 2.48960875 +1
Cl -7.37717754 +1 5.22250156 +1 1.55145917 +1
Cl -5.45459248 +1 2.66971486 +1 2.05334984 +1
C -8.66764263 +1 4.04839694 +1 4.27759408 +1
H -8.71796492 +1 5.06959948 +1 4.63310539 +1
C -7.79627912 +1 3.02055550 +1 4.77214389 +1
H -7.08509107 +1 3.11799930 +1 5.58309027 +1
C -8.19154663 +1 1.77647688 +1 4.17009370 +1
H -7.82735477 +1 0.80085665 +1 4.46394475 +1
C -9.30835444 +1 2.03916448 +1 3.30094195 +1
H -9.88443556 +1 1.29258119 +1 2.76935366 +1
C -9.60104269 +1 3.44388577 +1 3.36838952 +1
H -10.42664432 +1 3.95387641 +1 2.89316188 +1
Cr -8.30713500 +1 4.46540215 +1 -0.44021436 +1
Cl -8.08730997 +1 2.30006655 +1 0.47647472 +1
Cl -10.21466155 +1 4.57426931 +1 0.34602728 +1
C -6.86721744 +1 3.41901392 +1 -1.98272192 +1
H -6.68395472 +1 2.36482149 +1 -2.15967965 +1
C -7.82423857 +1 4.22451743 +1 -2.68277531 +1
C -7.60175927 +1 5.59505395 +1 -2.30538728 +1
H -8.47332426 +1 3.89302201 +1 -3.48502514 +1
H -8.03751955 +1 6.44538493 +1 -2.80979062 +1
C -6.53186605 +1 5.62329241 +1 -1.34520533 +1
C -6.07626419 +1 4.27515450 +1 -1.15069550 +1
H -6.07540373 +1 6.50727795 +1 -0.92153502 +1
H -5.22869453 +1 3.96803945 +1 -0.54924426 +1
Cr -3.86219363 +1 5.82285538 +1 -5.93982059 +1
Cl -2.17157574 +1 4.79584685 +1 -4.90080257 +1
Cl -3.17005349 +1 7.79836369 +1 -5.47480079 +1
C -4.02910407 +1 4.08449494 +1 -7.46883561 +1
H -3.28948296 +1 3.35340444 +1 -7.77428821 +1
C -4.28625959 +1 5.33845695 +1 -8.12988132 +1
H -3.78951373 +1 5.69617681 +1 -9.02211338 +1
C -5.48371400 +1 5.89722651 +1 -7.55803279 +1
H -6.04065357 +1 6.73346227 +1 -7.95313874 +1
C -5.94468029 +1 5.00717971 +1 -6.53475973 +1
H -6.88972372 +1 5.08840235 +1 -6.00933257 +1
C -5.03920926 +1 3.88861492 +1 -6.47512070 +1
H -5.17422597 +1 3.00504637 +1 -5.86148852 +1
Cr -3.33655413 +1 4.93084749 +1 -2.85602597 +1
Cl -5.07513998 +1 5.89098169 +1 -3.93675323 +1
Cl -4.03097948 +1 2.97732303 +1 -3.25296977 +1
C -3.35478676 +1 6.56477336 +1 -1.20310406 +1
H -4.17268106 +1 7.13662968 +1 -0.78837822 +1
C -2.82406536 +1 5.33817082 +1 -0.66827001 +1
C -1.61015729 +1 5.03892608 +1 -1.38025951 +1
H -3.17032488 +1 4.82158850 +1 0.21852966 +1
H -0.89076195 +1 4.28064780 +1 -1.10087586 +1
C -1.40373503 +1 6.07773133 +1 -2.35716772 +1
C -2.48268039 +1 7.01709793 +1 -2.24638587 +1
H -0.52052210 +1 6.19246637 +1 -2.97635486 +1
H -2.57575087 +1 7.95748094 +1 -2.77906206 +1
Cr -5.26729772 +1 -1.09428366 +1 -2.13331280 +1
Cl -5.25738737 +1 -3.32343151 +1 -2.52203886 +1
Cl -7.27649005 +1 -0.81529393 +1 -2.80954232 +1
C -4.16418183 +1 -1.43540867 +1 -0.12369610 +1
H -4.13360063 +1 -2.31337299 +1 0.50790660 +1
C -5.05379024 +1 -0.31880141 +1 0.02715732 +1
H -5.80502418 +1 -0.19561470 +1 0.79868879 +1
C -4.62370870 +1 0.71176609 +1 -0.87880097 +1
H -4.99091304 +1 1.72918956 +1 -0.87985930 +1
C -3.47021510 +1 0.22602466 +1 -1.58988324 +1
H -2.86157752 +1 0.80388385 +1 -2.27383849 +1
C -3.18903282 +1 -1.10307197 +1 -1.12522732 +1
H -2.34494156 +1 -1.71857147 +1 -1.40572406 +1
Cr -4.29403505 +1 -3.04467066 +1 -4.61161755 +1
Cl -4.54834395 +1 -0.73646802 +1 -4.26479322 +1
Cl -2.39257920 +1 -2.93773853 +1 -3.77786383 +1
C -5.66925085 +1 -2.44255973 +1 -6.42249486 +1
H -5.84809784 +1 -1.46901407 +1 -6.86494766 +1
C -4.67289967 +1 -3.37960907 +1 -6.85515246 +1
C -4.90995495 +1 -4.61834683 +1 -6.16260894 +1
H -3.98142771 +1 -3.24595551 +1 -7.67829667 +1
H -4.44783553 +1 -5.56043223 +1 -6.42103594 +1
C -6.02278641 +1 -4.42457820 +1 -5.27328507 +1
C -6.49311257 +1 -3.07758076 +1 -5.43929423 +1
H -6.49934445 +1 -5.18545842 +1 -4.67058292 +1
H -7.37126081 +1 -2.64453349 +1 -4.97440451 +1
Tv 8.12898959 +1 4.70489260 +1 -0.44690907 +1
Tv 7.51346964 +1 -8.95126484 +1 1.39303307 +1
Tv -0.19507424 +1 1.29771766 +1 10.50290227 +1