SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:59:32 2021
No. of days remaining = 364
Empirical Formula: C8 H48 N24 O16 Sb4 S4 F12 = 116 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Guanidinium) sulfato-trifluoro-antimony(iii) (BEYXAE)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1936.04659 KCAL/MOL = -8100.41891 KJ/MOL
H.o.F. per unit cell = -484.01165 KCAL, for 4 unit cells, unit cell = C2 H12 N6 O4 Sb1 S1 F3
TOTAL ENERGY = -17635.75800 EV
ELECTRONIC ENERGY = -39331058.55484 EV
CORE-CORE REPULSION = 39313422.79683 EV
VOLUME OF UNIT CELL = 1396.820 CUBIC ANGSTROMS
DENSITY = 1.878 GRAMS/CC
A = 9.240 ANGSTROMS
B = 13.991 ANGSTROMS
C = 10.819 ANGSTROMS
ALPHA = 90.700 DEGREES
BETA = 89.491 DEGREES
GAMMA = 92.854 DEGREES
GRADIENT NORM = 53713.45470 = 4987.16913 PER ATOM
NO. OF FILLED LEVELS = 212
IONIZATION POTENTIAL = 8.965237 EV
HOMO LUMO ENERGIES (EV) = -8.965 0.067
MOLECULAR WEIGHT = 1579.8392
Pressure required to constrain translation vectors
Tv( 117) Pressure: 0.05 GPa
Tv( 118) Pressure: 0.50 GPa
Tv( 119) Pressure: 304.35 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 8 MINUTES AND 43.480 SECONDS
COMPUTATION TIME = 8 MINUTES AND 31.578 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Guanidinium) sulfato-trifluoro-antimony(iii) (BEYXAE)
Sb -0.12079877 +1 0.56423745 +1 0.75498477 +1
S -1.52552047 +1 -2.36896617 +1 -0.75890881 +1
F -0.54692880 +1 1.31034240 +1 -1.03404101 +1
F 0.12648654 +1 2.45323321 +1 1.28958801 +1
F -2.02391045 +1 0.81590032 +1 1.25849319 +1
O -0.92854469 +1 -1.07526409 +1 -0.09319580 +1
O -2.47666743 +1 -1.84838117 +1 -1.79142682 +1
O -0.41818226 +1 -3.22233582 +1 -1.23120325 +1
O -2.31873930 +1 -3.08132933 +1 0.32827261 +1
Sb -1.72797026 +1 -9.20584717 +1 -1.26352379 +1
S 1.01858614 +1 -9.12875795 +1 -3.59069186 +1
F -0.61780658 +1 -10.37518943 +1 -0.11253482 +1
F -2.92999332 +1 -8.64956444 +1 0.23608689 +1
F -0.66250393 +1 -7.72651789 +1 -0.48366547 +1
O -0.15543519 +1 -9.18312511 +1 -2.55754499 +1
O 2.26650377 +1 -9.15232681 +1 -2.76952153 +1
O 0.91263752 +1 -10.29331166 +1 -4.54347311 +1
O 0.96829291 +1 -7.81434075 +1 -4.30463062 +1
Sb 0.43041546 +1 -1.76914483 +1 4.95103488 +1
S 6.18449290 +1 -8.35560452 +1 -2.17966732 +1
F -0.17738444 +1 -0.03868726 +1 4.20154879 +1
F -0.01305412 +1 -2.63902674 +1 3.20325440 +1
F 2.27611887 +1 -1.48331694 +1 4.30097505 +1
O 5.78016746 +1 -9.11617472 +1 -3.49010469 +1
O 5.97508857 +1 -6.90283881 +1 -2.52333441 +1
O 5.31472515 +1 -8.77450174 +1 -1.04030177 +1
O 7.61054662 +1 -8.69258794 +1 -1.87566698 +1
Sb -3.14925240 +1 -5.30800331 +1 -3.72889810 +1
S 3.51160144 +1 -0.74477204 +1 -1.29509018 +1
F -3.61390778 +1 -6.42010613 +1 -2.15170270 +1
F -1.87186185 +1 -6.79482428 +1 -4.03002620 +1
F -4.03081380 +1 -6.32759486 +1 -5.19071023 +1
O 4.95871457 +1 -1.14092098 +1 -1.80732080 +1
O 3.00062058 +1 -1.96700093 +1 -0.57814022 +1
O 3.64468861 +1 0.45686467 +1 -0.43826295 +1
O 2.69066090 +1 -0.52276727 +1 -2.53473326 +1
N -2.81391472 +1 -7.14631629 +1 2.80045874 +1
N -3.37131521 +1 -5.54557438 +1 1.12329572 +1
N -1.43211002 +1 -5.26076674 +1 2.41977190 +1
C -2.52194339 +1 -6.03735463 +1 2.06573933 +1
H -3.44907684 +1 -7.84655058 +1 2.42815555 +1
H -2.06818192 +1 -7.56373604 +1 3.40074504 +1
H -3.08640646 +1 -4.68822465 +1 0.59894280 +1
H -4.00451435 +1 -6.15680548 +1 0.62856917 +1
H -1.02802980 +1 -5.37924931 +1 3.33943923 +1
H -1.44363961 +1 -4.29803116 +1 2.06576714 +1
N 1.04056181 +1 -5.11142161 +1 -8.13012861 +1
N 0.43753481 +1 -6.99425289 +1 -6.81336229 +1
N 1.21383782 +1 -5.00169426 +1 -5.77895992 +1
C 0.90793310 +1 -5.69808894 +1 -6.92558935 +1
H 0.85669203 +1 -5.63062585 +1 -8.96750620 +1
H 1.37955840 +1 -4.14229120 +1 -8.24929943 +1
H 0.53857535 +1 -7.42564521 +1 -5.85474963 +1
H 0.62744592 +1 -7.62910261 +1 -7.57126050 +1
H 1.11411606 +1 -4.00152870 +1 -5.75814580 +1
H 1.10124153 +1 -5.46924488 +1 -4.88522481 +1
N -2.79670945 +1 -9.13931453 +1 -6.12311549 +1
N -2.74452818 +1 -7.57352067 +1 -7.89542470 +1
N -4.79595669 +1 -8.58009685 +1 -7.30006523 +1
C -3.47242366 +1 -8.38758307 +1 -7.07078473 +1
H -1.95501670 +1 -8.71145954 +1 -5.74034670 +1
H -3.35172321 +1 -9.63742746 +1 -5.39164888 +1
H -3.21315001 +1 -7.01392130 +1 -8.63759583 +1
H -1.89370687 +1 -7.15322214 +1 -7.54390756 +1
H -5.29894870 +1 -9.33473156 +1 -6.85541749 +1
H -5.26343623 +1 -8.11660577 +1 -8.07504915 +1
N 1.36304081 +1 -4.03990768 +1 0.74435932 +1
N 2.26990969 +1 -5.34847460 +1 2.49751944 +1
N 3.68111495 +1 -4.05420971 +1 1.10688587 +1
C 2.43020345 +1 -4.41310311 +1 1.50792258 +1
H 0.42371602 +1 -4.24859450 +1 1.04106233 +1
H 1.44148584 +1 -3.22053946 +1 0.12506377 +1
H 3.07348358 +1 -5.70985050 +1 3.05259495 +1
H 1.37292209 +1 -5.42886833 +1 2.94821698 +1
H 3.78599220 +1 -3.30048942 +1 0.40435830 +1
H 4.49653585 +1 -4.41970020 +1 1.56608404 +1
N 1.59595350 +1 -1.55629442 +1 -6.88776019 +1
N 3.08881511 +1 -1.70625479 +1 -5.08754968 +1
N 0.77125635 +1 -1.71357072 +1 -4.64696212 +1
C 1.81920615 +1 -1.63256961 +1 -5.54818773 +1
H 0.66715433 +1 -1.57284162 +1 -7.27670736 +1
H 2.34996281 +1 -1.87159863 +1 -7.53478965 +1
H 3.27809888 +1 -1.62796434 +1 -4.08783278 +1
H 3.85037391 +1 -1.94508365 +1 -5.72912910 +1
H 1.01591188 +1 -1.62014444 +1 -3.65301012 +1
H -0.12079188 +1 -1.30376658 +1 -4.88231608 +1
N -5.08778778 +1 -0.77777246 +1 -1.08872331 +1
N -6.80628269 +1 0.83380322 +1 -1.11625884 +1
N -4.57693464 +1 1.53559003 +1 -0.81707242 +1
C -5.49565603 +1 0.51991573 +1 -1.02867093 +1
H -4.09885982 +1 -1.01544301 +1 -1.24598696 +1
H -5.74548715 +1 -1.52581292 +1 -1.37912927 +1
H -7.16927840 +1 1.77375731 +1 -0.87239600 +1
H -7.50619270 +1 0.10315035 +1 -1.05261231 +1
H -4.86706499 +1 2.51117285 +1 -0.95181091 +1
H -3.61040322 +1 1.33459663 +1 -1.01489012 +1
N 2.96311323 +1 -4.07118243 +1 -2.34351648 +1
N 1.22721307 +1 -5.66511727 +1 -2.19300309 +1
N 3.33953718 +1 -6.28902386 +1 -3.06535001 +1
C 2.52053286 +1 -5.36077934 +1 -2.49019156 +1
H 3.94851548 +1 -3.89278883 +1 -2.46880439 +1
H 2.49937104 +1 -3.43095586 +1 -1.68541195 +1
H 0.80238700 +1 -6.48285438 +1 -2.61782563 +1
H 0.60460976 +1 -4.94508185 +1 -1.81270347 +1
H 2.94951612 +1 -7.21143225 +1 -3.27401854 +1
H 4.36496251 +1 -6.28390278 +1 -2.89868243 +1
N -5.53902923 +1 -2.76801777 +1 3.52656236 +1
N -3.39190714 +1 -2.48948818 +1 2.65925928 +1
N -5.20125949 +1 -2.75915421 +1 1.15941565 +1
C -4.72160739 +1 -2.67351844 +1 2.44089306 +1
H -6.54039004 +1 -2.68530438 +1 3.43323104 +1
H -5.15069612 +1 -2.51804355 +1 4.45971142 +1
H -2.73732294 +1 -2.44506352 +1 1.84844198 +1
H -3.09919984 +1 -2.11609796 +1 3.55536015 +1
H -4.51636320 +1 -2.71349033 +1 0.40270717 +1
H -6.02229203 +1 -3.31496016 +1 0.94962912 +1
Tv -1.22442446 +1 6.42075865 +1 -6.53130117 +1
Tv -4.87133985 +1 8.35357825 +1 10.11088988 +1
Tv 10.04300651 +1 3.68905807 +1 1.60795334 +1