SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 11:10:44 2021
No. of days remaining = 364
Empirical Formula: C16 H24 N8 Au4 P4 F24 = 80 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Methyl isocyanide)-gold(i) hexafluorophosphate (LUVJIV)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1446.90002 KCAL/MOL = -6053.82970 KJ/MOL
H.o.F. per unit cell = -361.72501 KCAL, for 4 unit cells, unit cell = C4 H6 N2 Au1 P1 F6
TOTAL ENERGY = -18413.76993 EV
ELECTRONIC ENERGY = -30080279.53848 EV
CORE-CORE REPULSION = 30061865.76856 EV
VOLUME OF UNIT CELL = 1027.708 CUBIC ANGSTROMS
DENSITY = 2.741 GRAMS/CC
A = 10.068 ANGSTROMS
B = 10.106 ANGSTROMS
C = 10.101 ANGSTROMS
ALPHA = 90.015 DEGREES
BETA = 90.030 DEGREES
GAMMA = 90.078 DEGREES
GRADIENT NORM = 6.43336 = 0.71927 PER ATOM
NO. OF FILLED LEVELS = 180
IONIZATION POTENTIAL = 10.054953 EV
HOMO LUMO ENERGIES (EV) = -10.055 0.074
MOLECULAR WEIGHT = 1696.1418
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.11 GPa
Tv( 82) Pressure: 0.28 GPa
Tv( 83) Pressure: 0.15 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 6 MINUTES AND 13.437 SECONDS
COMPUTATION TIME = 6 MINUTES AND 4.611 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Methyl isocyanide)-gold(i) hexafluorophosphate (LUVJIV)
Au 0.02338125 +1 0.01648088 +1 -0.01602753 +1
Au -6.96055613 +1 0.00683104 +1 -0.08577689 +1
N -6.96208900 +1 3.28203752 +1 -0.06266603 +1
C -6.95944270 +1 2.12340743 +1 -0.09258956 +1
C -6.96744074 +1 4.69578132 +1 -0.03408269 +1
H -7.95134936 +1 5.08931465 +1 -0.37764060 +1
H -6.78347669 +1 5.06784592 +1 0.99969614 +1
H -6.17402910 +1 5.10303665 +1 -0.70149028 +1
C -6.97805891 +1 -2.10779231 +1 -0.05474872 +1
N -6.98070846 +1 -3.26616053 +1 -0.02331993 +1
C -6.98632950 +1 -4.67977507 +1 0.00932877 +1
H -7.19934336 +1 -5.09137118 +1 -1.00376981 +1
H -7.76868298 +1 -5.05194934 +1 0.71033264 +1
H -5.99805315 +1 -5.06722400 +1 0.34725363 +1
Au -3.46027030 +1 0.00166026 +1 6.00973174 +1
C -5.17299395 +1 0.73474194 +1 5.00693611 +1
N -6.12872264 +1 1.10864797 +1 4.46848250 +1
C -7.29437727 +1 1.57086798 +1 3.81532579 +1
H -7.22008840 +1 1.40180765 +1 2.71692520 +1
H -7.43766318 +1 2.66094260 +1 3.99645247 +1
H -8.19283034 +1 1.03159144 +1 4.19437782 +1
N -0.80308642 +1 -1.09386550 +1 7.58030000 +1
C -1.75686020 +1 -0.72554731 +1 7.03466524 +1
C 0.35834112 +1 -1.54542048 +1 8.24874398 +1
H 1.25924366 +1 -1.01197520 +1 7.86878310 +1
H 0.27631979 +1 -1.35803335 +1 9.34400500 +1
H 0.50300799 +1 -2.63857177 +1 8.09089571 +1
C 1.73370711 +1 0.74575703 +1 -1.02976949 +1
N 2.68407296 +1 1.12026262 +1 -1.57785534 +1
C 3.84441123 +1 1.57779644 +1 -2.24411707 +1
H 3.99465830 +1 1.02043279 +1 -3.19623752 +1
H 4.74614198 +1 1.42784116 +1 -1.60740311 +1
H 3.75989849 +1 2.66221632 +1 -2.48223899 +1
C -1.68317324 +1 -0.71107554 +1 0.99231098 +1
N -2.63439660 +1 -1.08817079 +1 1.53608116 +1
C -3.79259588 +1 -1.55010450 +1 2.20166980 +1
H -3.70670943 +1 -2.63868659 +1 2.42563288 +1
H -3.93299032 +1 -1.00239570 +1 3.16229401 +1
H -4.69581516 +1 -1.38993932 +1 1.56908697 +1
Au -3.39784516 +1 -5.66751769 +1 1.99482239 +1
C -3.38101987 +1 -6.41878512 +1 0.01704406 +1
N -3.41765845 +1 -6.79995686 +1 -1.07700178 +1
C -3.45605316 +1 -7.26751315 +1 -2.41092308 +1
H -3.68869693 +1 -8.35617342 +1 -2.43844272 +1
H -4.23946493 +1 -6.72889988 +1 -2.99188661 +1
H -2.47421367 +1 -7.10622807 +1 -2.91086967 +1
N -3.43903535 +1 -4.56877265 +1 5.07754034 +1
C -3.43769677 +1 -4.93510775 +1 3.97782118 +1
C -3.43984105 +1 -4.12086483 +1 6.41836769 +1
H -4.42780454 +1 -4.31529560 +1 6.89578964 +1
H -3.23516865 +1 -3.02645319 +1 6.46550463 +1
H -2.65674595 +1 -4.65221515 +1 7.00675843 +1
P -3.48255792 +1 -2.84098764 +1 -2.06444370 +1
F -2.59524137 +1 -4.05620960 +1 -2.54434259 +1
F -4.78547909 +1 -3.68246635 +1 -2.36051636 +1
F -3.51128130 +1 -2.28326235 +1 -3.54065687 +1
F -2.17766763 +1 -2.00323356 +1 -1.77141233 +1
F -4.37466786 +1 -1.63073380 +1 -1.58546368 +1
F -3.45459976 +1 -3.40810203 +1 -0.59107057 +1
P -7.07028461 +1 -2.88632423 +1 4.09674345 +1
F -8.38924948 +1 -3.43017910 +1 3.42223483 +1
F -7.05194176 +1 -1.67431352 +1 3.08392921 +1
F -6.20296212 +1 -3.73588824 +1 3.08802874 +1
F -5.74937141 +1 -2.34026932 +1 4.76892739 +1
F -7.08268397 +1 -4.09993771 +1 5.10604247 +1
F -7.93490427 +1 -2.03400917 +1 5.10423120 +1
P 0.04234365 +1 -2.86201597 +1 4.03342502 +1
F 0.44036927 +1 -1.94319853 +1 2.81380091 +1
F 1.30964428 +1 -3.76513661 +1 3.76867219 +1
F -0.81317494 +1 -3.77351350 +1 3.07088709 +1
F -0.35384604 +1 -3.78117130 +1 5.25484668 +1
F 0.89669015 +1 -1.95038747 +1 4.99894936 +1
F -1.22335432 +1 -1.95705872 +1 4.30567535 +1
P -3.47304072 +1 2.89362548 +1 2.01817080 +1
F -4.73764619 +1 3.44510360 +1 2.78648220 +1
F -4.33013086 +1 1.68060303 +1 1.48309352 +1
F -3.88299824 +1 3.73725028 +1 0.74742715 +1
F -2.21146608 +1 2.34327380 +1 1.24606274 +1
F -2.62181038 +1 4.11185238 +1 2.54956047 +1
F -3.06941775 +1 2.05079812 +1 3.28997101 +1
Tv 7.08640292 +1 5.86364542 +1 4.09379497 +1
Tv 7.16860405 +1 -5.81418037 +1 -4.11487393 +1
Tv -0.03803868 +1 5.80711263 +1 -8.26498120 +1