SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:07:10 2021
No. of days remaining = 364
Empirical Formula: C40 H40 Ge4 = 84 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanocene (CEGTOX)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 301.97799 KCAL/MOL = 1263.47593 KJ/MOL
H.o.F. per unit cell = 75.49450 KCAL, for 4 unit cells, unit cell = C10 H10 Ge1
TOTAL ENERGY = -5794.76362 EV
ELECTRONIC ENERGY = -16124302.65139 EV
CORE-CORE REPULSION = 16118507.88777 EV
VOLUME OF UNIT CELL = 375.803 CUBIC ANGSTROMS
DENSITY = 1.792 GRAMS/CC
A = 5.118 ANGSTROMS
B = 8.597 ANGSTROMS
C = 8.593 ANGSTROMS
ALPHA = 91.511 DEGREES
BETA = 85.699 DEGREES
GAMMA = 85.789 DEGREES
VOLUME OF CLUSTER = 751.60506 ANGSTROMS**3 = 452.627 CM**3/MOLE
GRADIENT NORM = 11.70448 = 1.27706 PER ATOM
NO. OF FILLED LEVELS = 108
IONIZATION POTENTIAL = 7.952535 EV
HOMO LUMO ENERGIES (EV) = -7.953 -1.079
MOLECULAR WEIGHT = 811.1160
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.58 GPa
Tv( 86) Pressure: 0.26 GPa
Tv( 87) Pressure: 0.02 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 3 MINUTES AND 7.359 SECONDS
COMPUTATION TIME = 3 MINUTES AND 6.046 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanocene (CEGTOX)
Ge 0.35428116 +1 -0.02484639 +1 0.35959781 +1
C -2.01162067 +1 1.10747837 +1 0.81582588 +1
C -0.93927610 +1 2.02625773 +1 0.89210900 +1
C -0.10643011 +1 1.64939525 +1 1.99516900 +1
C -0.73303720 +1 0.52932466 +1 2.62779832 +1
C -1.89219580 +1 0.19519700 +1 1.89883411 +1
H -2.80524432 +1 1.13690584 +1 0.10014432 +1
H -0.82693030 +1 2.90797746 +1 0.29110493 +1
H 0.71742231 +1 2.21348102 +1 2.38723783 +1
H -0.40566308 +1 0.08308217 +1 3.54250368 +1
H -2.57722478 +1 -0.59923463 +1 2.12134669 +1
C 2.44919827 +1 -0.09892980 +1 -1.14531023 +1
C 2.09066992 +1 1.21397797 +1 -0.70211682 +1
C 0.91573255 +1 1.59310702 +1 -1.42851694 +1
C 0.52971514 +1 0.50335801 +1 -2.24304223 +1
C 1.48550156 +1 -0.53396825 +1 -2.07707233 +1
H 3.34522172 +1 -0.61161834 +1 -0.86609902 +1
H 2.69510778 +1 1.86018011 +1 -0.09513246 +1
H 0.46524104 +1 2.56674220 +1 -1.43219185 +1
H -0.30156134 +1 0.49256654 +1 -2.91458276 +1
H 1.47388498 +1 -1.47505540 +1 -2.59049735 +1
Ge -4.92186706 +1 0.42523037 +1 -4.11601968 +1
C -2.87540779 +1 -0.96938760 +1 -3.66555037 +1
C -4.02189109 +1 -1.79904032 +1 -3.83901440 +1
C -4.89928151 +1 -1.56621681 +1 -2.73518046 +1
C -4.28889488 +1 -0.59279819 +1 -1.89203612 +1
C -3.04394023 +1 -0.22657755 +1 -2.46757630 +1
H -2.00404115 +1 -0.99002540 +1 -4.28694128 +1
H -4.14335489 +1 -2.55128643 +1 -4.59461319 +1
H -5.79622432 +1 -2.11290847 +1 -2.51743366 +1
H -4.67106754 +1 -0.27521720 +1 -0.94461348 +1
H -2.33402828 +1 0.45623920 +1 -2.04262217 +1
C -7.36410541 +1 1.02358423 +1 -4.60903467 +1
C -7.16075279 +1 -0.37344687 +1 -4.74949956 +1
C -6.29856463 +1 -0.57870974 +1 -5.87440307 +1
C -5.98595896 +1 0.69577508 +1 -6.41755704 +1
C -6.64620130 +1 1.68839763 +1 -5.64205269 +1
H -7.98673692 +1 1.48375666 +1 -3.86982928 +1
H -7.64934138 +1 -1.13553140 +1 -4.17305478 +1
H -6.01959443 +1 -1.52343884 +1 -6.30018417 +1
H -5.38670803 +1 0.85957050 +1 -7.28962386 +1
H -6.52726765 +1 2.75940382 +1 -5.73850727 +1
Ge 2.21535753 +1 4.75679182 +1 0.99327728 +1
C -0.13292745 +1 5.92846388 +1 1.48838803 +1
C 0.96242345 +1 6.81869992 +1 1.56828827 +1
C 1.79651166 +1 6.40371053 +1 2.65714465 +1
C 1.14892669 +1 5.28750761 +1 3.27602333 +1
C -0.02335572 +1 4.99243447 +1 2.55136342 +1
H -0.93309959 +1 5.98852938 +1 0.78233746 +1
H 1.09225609 +1 7.70907168 +1 0.98380967 +1
H 2.63333176 +1 6.94524464 +1 3.05474514 +1
H 1.47151263 +1 4.81872763 +1 4.18085523 +1
H -0.72183908 +1 4.20786764 +1 2.76358248 +1
C 4.32145020 +1 4.67842021 +1 -0.48109542 +1
C 3.96946769 +1 5.98710280 +1 -0.01898896 +1
C 2.81723780 +1 6.39661036 +1 -0.76655740 +1
C 2.43671435 +1 5.32918395 +1 -1.61050874 +1
C 3.37178284 +1 4.27301419 +1 -1.44035945 +1
H 5.20583334 +1 4.14986249 +1 -0.19673243 +1
H 4.57492187 +1 6.61497080 +1 0.60637397 +1
H 2.38626845 +1 7.37880229 +1 -0.76243551 +1
H 1.62099410 +1 5.34159064 +1 -2.30006154 +1
H 3.35823185 +1 3.34162774 +1 -1.96842544 +1
Ge -3.07964317 +1 5.20180330 +1 -3.52034914 +1
C -1.04613810 +1 3.78872460 +1 -3.05324082 +1
C -2.20840783 +1 2.98147897 +1 -3.23611261 +1
C -3.08443472 +1 3.22486372 +1 -2.13230882 +1
C -2.45747969 +1 4.18116400 +1 -1.28224614 +1
C -1.20357163 +1 4.52450983 +1 -1.85036708 +1
H -0.17126574 +1 3.75699849 +1 -3.66885165 +1
H -2.33926806 +1 2.23214990 +1 -3.99287785 +1
H -3.99100545 +1 2.69220232 +1 -1.91862336 +1
H -2.83188907 +1 4.50430589 +1 -0.33348302 +1
H -0.47971103 +1 5.18610301 +1 -1.41602040 +1
C -5.52724097 +1 5.76598821 +1 -3.99877000 +1
C -5.32436614 +1 4.37039659 +1 -4.14947986 +1
C -4.46689448 +1 4.17121792 +1 -5.27576336 +1
C -4.15329316 +1 5.44759641 +1 -5.81279928 +1
C -4.81291473 +1 6.43644839 +1 -5.03078451 +1
H -6.14997894 +1 6.22222143 +1 -3.25727564 +1
H -5.81127579 +1 3.60243819 +1 -3.57903452 +1
H -4.19225164 +1 3.22752566 +1 -5.70716322 +1
H -3.55939384 +1 5.61646191 +1 -6.68722641 +1
H -4.68878285 +1 7.50843716 +1 -5.11807110 +1
Tv 3.63471666 +1 9.49065575 +1 1.22046596 +1
Tv 8.21990943 +1 -2.35126450 +1 -0.90174777 +1
Tv 0.52776169 +1 -0.60730131 +1 8.55513633 +1