SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 18:53:03 2021
No. of days remaining = 364
Empirical Formula: H16 O32 Cr16 = 64 atoms
UHF MS=24 MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
CrO(OH)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2950.33906 KCAL/MOL = -12344.21863 KJ/MOL
H.o.F. per unit cell = -184.39619 KCAL, for 16 unit cells, unit cell = H1 O2 Cr1
TOTAL ENERGY = -14049.51598 EV
ELECTRONIC ENERGY = -52998872.79410 EV
CORE-CORE REPULSION = 52984823.27812 EV
VOLUME OF UNIT CELL = 64.464 CUBIC ANGSTROMS
DENSITY = 4.379 GRAMS/CC
A = 3.014 ANGSTROMS
B = 4.405 ANGSTROMS
C = 4.856 ANGSTROMS
ALPHA = 90.234 DEGREES
BETA = 90.078 DEGREES
GAMMA = 89.310 DEGREES
VOLUME OF CLUSTER = 515.71522 ANGSTROMS**3 = 310.571 CM**3/MOLE
GRADIENT NORM = 15.22659 = 1.90332 PER ATOM
(SZ) = 24.000000
(S**2) = 600.093438
NO. OF ALPHA ELECTRONS = 176
NO. OF BETA ELECTRONS = 128
IONIZATION POTENTIAL = 7.660070 EV
ALPHA SOMO LUMO (EV) = -7.660 0.476
BETA SOMO LUMO (EV) = -10.488 -0.149
MOLECULAR WEIGHT = 1360.0432
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.14 GPa
Tv( 66) Pressure: -0.90 GPa
Tv( 67) Pressure: 0.38 GPa
SCF CALCULATIONS = 315
WALL-CLOCK TIME = 4 HOURS 22 MINUTES AND 40.292 SECONDS
COMPUTATION TIME = 4 HOURS 20 MINUTES AND 45.281 SECONDS
FINAL GEOMETRY OBTAINED
UHF MS=24 MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
CrO(OH)
Cr 0.06452466 +1 0.08099737 +1 0.01238028 +1
Cr 3.54826561 +1 0.06772229 +1 -0.07443571 +1
O 1.80023762 +1 0.91690741 +1 0.14284478 +1
O 0.72250461 +1 -1.70907943 +1 0.45077383 +1
O -1.82700629 +1 -0.76630138 +1 -0.20507759 +1
O 0.46705620 +1 -0.52655503 +1 -1.91751192 +1
H -1.76936249 +1 -1.23276584 +1 0.72123083 +1
H -0.44050843 +1 -0.80354710 +1 -2.33060095 +1
Cr 1.33538983 +1 -2.31112475 +1 -1.30725117 +1
Cr 4.81965152 +1 -2.32386565 +1 -1.39434872 +1
O 3.07239924 +1 -1.47563230 +1 -1.17602475 +1
O 1.99452161 +1 -4.10210477 +1 -0.86844786 +1
O -0.55476119 +1 -3.16069055 +1 -1.52526763 +1
O 1.73872570 +1 -2.91944045 +1 -3.23782279 +1
H -0.49683761 +1 -3.62642682 +1 -0.59906680 +1
H 0.83193491 +1 -3.19654937 +1 -3.64967150 +1
Cr 2.67406941 +1 -0.52331307 +1 3.50956013 +1
Cr 6.15882575 +1 -0.53699201 +1 3.42188126 +1
O 4.40991306 +1 0.31332214 +1 3.63864599 +1
O 3.33287388 +1 -2.31372337 +1 3.94785607 +1
O 0.78596443 +1 -1.37306909 +1 3.28814897 +1
O 3.08063947 +1 -1.13134554 +1 1.57562013 +1
H 0.82992206 +1 -1.84184699 +1 4.21348879 +1
H 2.17201970 +1 -1.40443516 +1 1.16518071 +1
Cr 3.94610037 +1 -2.91727951 +1 2.18907327 +1
Cr 7.43046653 +1 -2.92869937 +1 2.10227894 +1
O 5.68218046 +1 -2.07946226 +1 2.31951907 +1
O 4.60476705 +1 -4.70613924 +1 2.62751722 +1
O 2.05787699 +1 -3.76675484 +1 1.96817559 +1
O 4.35271675 +1 -3.52495114 +1 0.25532257 +1
H 2.10205270 +1 -4.23445097 +1 2.89509190 +1
H 3.44362193 +1 -3.79808637 +1 -0.15481681 +1
Cr 3.39878858 +1 2.97711144 +1 -2.00953077 +1
Cr 6.88355348 +1 2.96239661 +1 -2.09236152 +1
O 5.13460964 +1 3.81123694 +1 -1.87536936 +1
O 4.05576580 +1 1.18532845 +1 -1.56939757 +1
O 1.50897623 +1 2.12839326 +1 -2.22305770 +1
O 3.79973153 +1 2.36914357 +1 -3.93946094 +1
H 1.56674989 +1 1.66168697 +1 -1.29691232 +1
H 2.88642688 +1 2.08873755 +1 -4.35084268 +1
Cr 4.67010484 +1 0.58517236 +1 -3.32888451 +1
Cr 8.15507017 +1 0.57046486 +1 -3.41161487 +1
O 6.40696150 +1 1.41857242 +1 -3.19411962 +1
O 5.32752296 +1 -1.20742708 +1 -2.88884227 +1
O 2.78103451 +1 -0.26538612 +1 -3.54315091 +1
O 5.07186073 +1 -0.02379479 +1 -5.25970922 +1
H 2.83924141 +1 -0.73172218 +1 -2.61633138 +1
H 4.15804993 +1 -0.30412086 +1 -5.66986165 +1
Cr 6.00866839 +1 2.37179203 +1 1.48727993 +1
Cr 9.49392166 +1 2.35865937 +1 1.40461887 +1
O 7.74480530 +1 3.20757118 +1 1.62066262 +1
O 6.66591450 +1 0.58104737 +1 1.92714645 +1
O 4.12181916 +1 1.52238995 +1 1.27044667 +1
O 6.41364633 +1 1.76427647 +1 -0.44631159 +1
H 4.16575975 +1 1.05302305 +1 2.19641271 +1
H 5.49844164 +1 1.48774469 +1 -0.85554110 +1
Cr 7.28048433 +1 -0.01997236 +1 0.16784248 +1
Cr 10.76608274 +1 -0.03530646 +1 0.08433188 +1
O 9.01619353 +1 0.81488438 +1 0.30119636 +1
O 7.93812293 +1 -1.81176995 +1 0.60781324 +1
O 5.39402750 +1 -0.87193480 +1 -0.04978430 +1
O 7.68548373 +1 -0.62939856 +1 -1.76666900 +1
H 5.43859237 +1 -1.34062008 +1 0.87657914 +1
H 6.77038085 +1 -0.90573772 +1 -2.17491587 +1
Tv 2.54320502 +1 -4.78501787 +1 -2.64107471 +1
Tv 5.22624896 +1 -1.21249005 +1 6.98710773 +1
Tv 6.67179950 +1 5.79018134 +1 -4.03566424 +1