SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 05:08:36 2021
No. of days remaining = 364
Empirical Formula: P32 S24 = 56 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Trithia-tetraphosphatricycloheptane (ZEGSUZ01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -516.98123 KCAL/MOL = -2163.04949 KJ/MOL
H.o.F. per unit cell = -64.62265 KCAL, for 8 unit cells, unit cell = P4 S3
TOTAL ENERGY = -9894.76450 EV
ELECTRONIC ENERGY = -20212611.14033 EV
CORE-CORE REPULSION = 20202716.37583 EV
VOLUME OF UNIT CELL = 687.713 CUBIC ANGSTROMS
DENSITY = 2.126 GRAMS/CC
A = 8.528 ANGSTROMS
B = 10.587 ANGSTROMS
C = 7.618 ANGSTROMS
ALPHA = 90.000 DEGREES
BETA = 89.858 DEGREES
GAMMA = 90.273 DEGREES
VOLUME OF CLUSTER = 1375.42596 ANGSTROMS**3 = 828.300 CM**3/MOLE
GRADIENT NORM = 4.69235 = 0.62704 PER ATOM
NO. OF FILLED LEVELS = 152
IONIZATION POTENTIAL = 9.651240 EV
HOMO LUMO ENERGIES (EV) = -9.651 -4.235
MOLECULAR WEIGHT = 1760.6003
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.01 GPa
Tv( 58) Pressure: -0.10 GPa
Tv( 59) Pressure: 0.12 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 15 MINUTES AND 4.957 SECONDS
COMPUTATION TIME = 14 MINUTES AND 35.902 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Trithia-tetraphosphatricycloheptane (ZEGSUZ01)
P 0.51643631 +1 -0.59829098 +1 0.77497463 +1
P 3.99460806 +1 0.20271528 +1 0.29794745 +1
P 2.84705805 +1 2.10187173 +1 0.41363110 +1
S 2.37823480 +1 -1.49616277 +1 -0.10853750 +1
S 0.59812477 +1 1.53442840 +1 -0.15156546 +1
P 3.23807864 +1 1.14124270 +1 2.37779456 +1
S 1.29878390 +1 -0.16346755 +1 2.84037417 +1
P 3.35641212 +1 -6.46703558 +1 4.45236611 +1
P 2.05251543 +1 -4.53398007 +1 1.70363520 +1
P 3.32777726 +1 -3.20796637 +1 2.95176208 +1
S 2.63217913 +1 -6.75522384 +1 2.34308941 +1
S 4.79357955 +1 -4.66354543 +1 4.15213344 +1
P 1.30078947 +1 -3.58592016 +1 3.77608855 +1
S 1.55492211 +1 -5.40947931 +1 5.28556599 +1
P -4.37161517 +1 1.37229508 +1 3.01859122 +1
P -2.30931755 +1 -1.51057464 +1 3.66814592 +1
P -4.33459728 +1 -1.89242469 +1 4.49552386 +1
S -2.57163940 +1 0.31952803 +1 2.16947160 +1
S -5.80427152 +1 -0.43948159 +1 3.30672563 +1
P -3.05677081 +1 -0.57329931 +1 5.74758072 +1
S -3.63646026 +1 1.65140188 +1 5.12270913 +1
P 2.11685010 +1 5.01652205 +1 3.76265329 +1
P -1.36234968 +1 4.22055942 +1 4.23257282 +1
P -0.21707673 +1 2.31744628 +1 4.12459431 +1
S 0.25801671 +1 5.91377637 +1 4.65151088 +1
S 2.03240993 +1 2.88530230 +1 4.69126893 +1
P -0.60596184 +1 3.28463608 +1 2.16259401 +1
S 1.33534373 +1 4.58299565 +1 1.69711841 +1
P -6.21885697 +1 1.00305259 +1 -2.38801530 +1
P -2.73976502 +1 1.80936935 +1 -2.85449748 +1
P -3.89129321 +1 3.70857523 +1 -2.74352515 +1
S -4.35660361 +1 0.10979126 +1 -3.26710672 +1
S -6.14276611 +1 3.13625349 +1 -3.30886005 +1
P -3.50309288 +1 2.74607799 +1 -0.78098949 +1
S -5.44203869 +1 1.43799535 +1 -0.32000955 +1
P -3.36147939 +1 -4.86920397 +1 1.24838598 +1
P -4.68167932 +1 -2.93324432 +1 -1.48276350 +1
P -3.40311539 +1 -1.60725278 +1 -0.23762724 +1
S -4.09277106 +1 -5.15551504 +1 -0.85776338 +1
S -1.92971439 +1 -3.06169468 +1 0.95226367 +1
P -5.42910660 +1 -1.99519614 +1 0.58985892 +1
S -5.16315141 +1 -3.81997282 +1 2.09373232 +1
P -11.09419338 +1 2.95919510 +1 -0.18818092 +1
P -9.03874692 +1 0.07564687 +1 0.48273432 +1
P -11.06560995 +1 -0.30294543 +1 1.30655350 +1
S -9.29388400 +1 1.89944543 +1 -1.02599021 +1
S -12.53007504 +1 1.15236604 +1 0.10443343 +1
P -9.78714232 +1 1.01969304 +1 2.55566531 +1
S -10.36338217 +1 3.24152460 +1 1.91848857 +1
P -4.61591568 +1 6.61240385 +1 0.60705824 +1
P -8.09688974 +1 5.82262443 +1 1.07903275 +1
P -6.95614400 +1 3.91811829 +1 0.96722892 +1
S -6.47561477 +1 7.51274989 +1 1.49832138 +1
S -4.70457652 +1 4.48236243 +1 1.53453771 +1
P -7.34613876 +1 4.88846388 +1 -0.99456248 +1
S -5.40224830 +1 6.18501937 +1 -1.45641062 +1
Tv 2.68522494 +1 -3.33341092 +1 -7.37548004 +1
Tv 3.64469317 +1 9.50417847 +1 -2.91028517 +1
Tv -13.45448832 +1 3.20309902 +1 -6.38963580 +1