SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 15:13:24 2021
No. of days remaining = 364
Empirical Formula: C24 H64 N24 Ag8 = 120 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cyano-(ethane-1,2-diamine)-silver(i) (FILSEZ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 375.96823 KCAL/MOL = 1573.05107 KJ/MOL
H.o.F. per unit cell = 46.99603 KCAL, for 8 unit cells, unit cell = C3 H8 N3 Ag1
TOTAL ENERGY = -12621.17607 EV
ELECTRONIC ENERGY = -34655050.17441 EV
CORE-CORE REPULSION = 34642428.99835 EV
VOLUME OF UNIT CELL = 910.808 CUBIC ANGSTROMS
DENSITY = 1.415 GRAMS/CC
A = 13.242 ANGSTROMS
B = 7.963 ANGSTROMS
C = 9.021 ANGSTROMS
ALPHA = 85.550 DEGREES
BETA = 106.146 DEGREES
GAMMA = 92.250 DEGREES
VOLUME OF CLUSTER = 1821.61627 ANGSTROMS**3 = 1097.002 CM**3/MOLE
GRADIENT NORM = 22.80596 = 2.08189 PER ATOM
NO. OF FILLED LEVELS = 184
IONIZATION POTENTIAL = 9.666359 EV
HOMO LUMO ENERGIES (EV) = -9.666 0.597
MOLECULAR WEIGHT = 1551.8744
Pressure required to constrain translation vectors
Tv( 121) Pressure: 0.43 GPa
Tv( 122) Pressure: -0.04 GPa
Tv( 123) Pressure: 0.13 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 4 MINUTES AND 48.418 SECONDS
COMPUTATION TIME = 4 MINUTES AND 44.333 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cyano-(ethane-1,2-diamine)-silver(i) (FILSEZ)
Ag 0.34591236 +1 -0.13074719 +1 0.55104176 +1
C 2.47130771 +1 0.03787131 +1 -0.07113009 +1
C -2.67529957 +1 0.61049598 +1 -0.02904176 +1
H -3.57165480 +1 0.64933251 +1 -0.68014964 +1
H -2.76041443 +1 1.44711414 +1 0.69858856 +1
C -2.65652355 +1 -0.74249576 +1 0.72286431 +1
H -3.60215504 +1 -0.87230561 +1 1.28814990 +1
H -2.61055399 +1 -1.58869053 +1 0.00179301 +1
N 3.59725252 +1 0.12644859 +1 -0.36931088 +1
N -1.40296270 +1 0.77865970 +1 -0.80942240 +1
H -1.34878333 +1 1.75794744 +1 -1.11543647 +1
H -1.48799814 +1 0.27113362 +1 -1.69338988 +1
N -1.44884648 +1 -0.80810361 +1 1.62449534 +1
H -1.40526538 +1 -1.77613102 +1 1.98405550 +1
H -1.67783687 +1 -0.29314355 +1 2.49308660 +1
Ag -6.37431948 +1 2.88375540 +1 -1.04206854 +1
C -7.44155020 +1 1.80510987 +1 0.61459355 +1
C -5.97907832 +1 4.28915849 +1 -3.88138206 +1
H -6.12733838 +1 5.09080746 +1 -4.63575320 +1
H -5.85604570 +1 3.34897763 +1 -4.46000616 +1
C -4.72146997 +1 4.59572562 +1 -3.04473356 +1
H -3.84914429 +1 4.73926381 +1 -3.71281730 +1
H -4.84695967 +1 5.54907674 +1 -2.48446742 +1
N -7.97003375 +1 1.21081922 +1 1.46927756 +1
N -7.15052719 +1 4.13431251 +1 -2.95334356 +1
H -7.93740755 +1 3.80072807 +1 -3.51786299 +1
H -7.46221174 +1 5.06596302 +1 -2.66548835 +1
N -4.47869846 +1 3.48293217 +1 -2.05683184 +1
H -3.71211495 +1 3.81147386 +1 -1.44358799 +1
H -4.00751414 +1 2.72033732 +1 -2.57199361 +1
Ag 0.46073651 +1 3.19934437 +1 2.62374530 +1
C -0.59136936 +1 1.91896891 +1 4.15144886 +1
C 0.81882867 +1 4.82022191 +1 -0.06422004 +1
H 0.54090821 +1 5.05683459 +1 -1.11374384 +1
H 1.16551541 +1 5.76962529 +1 0.39551538 +1
C 1.95436870 +1 3.77323838 +1 -0.06628813 +1
H 2.82085197 +1 4.15906737 +1 -0.64059555 +1
H 1.63169807 +1 2.84867872 +1 -0.59162155 +1
N -1.17531236 +1 1.32434969 +1 4.97060739 +1
N -0.34499801 +1 4.28068175 +1 0.72055652 +1
H -1.02193362 +1 5.04868011 +1 0.84556108 +1
H -0.86125340 +1 3.64189659 +1 0.10230478 +1
N 2.32833074 +1 3.42829651 +1 1.35227981 +1
H 2.98992731 +1 2.63581159 +1 1.29444184 +1
H 2.95350049 +1 4.17226387 +1 1.69409170 +1
Ag -6.26673044 +1 6.22107298 +1 1.24278777 +1
C -4.14756732 +1 6.10049565 +1 0.56760071 +1
C -2.89490723 +1 8.41584799 +1 -3.75101965 +1
H -3.86504860 +1 8.87170621 +1 -4.03870400 +1
H -2.77983171 +1 7.48927426 +1 -4.35286425 +1
C -2.91054816 +1 8.08977221 +1 -2.24281771 +1
H -3.77008862 +1 7.42901183 +1 -2.00143877 +1
H -3.06307302 +1 9.01436033 +1 -1.64333422 +1
N -3.02979923 +1 6.10572860 +1 0.23324723 +1
N -1.73540106 +1 9.33453373 +1 -4.03534409 +1
H -1.63501293 +1 9.37969304 +1 -5.05406831 +1
H -2.03383338 +1 10.29315670 +1 -3.78902781 +1
N -1.59204490 +1 7.46647832 +1 -1.86358066 +1
H -1.56575488 +1 7.43732245 +1 -0.82955289 +1
H -1.66662771 +1 6.45598173 +1 -2.07101810 +1
Ag -0.25049921 +1 -6.35225046 +1 -4.33098219 +1
C 1.82449934 +1 -6.26622311 +1 -5.11166956 +1
C -2.90377075 +1 -4.62782415 +1 -4.18462765 +1
H -3.83382217 +1 -4.17842821 +1 -4.58292185 +1
H -2.52799753 +1 -3.92415655 +1 -3.40958024 +1
C -3.22153966 +1 -6.00329203 +1 -3.55319192 +1
H -4.00772043 +1 -5.88711453 +1 -2.77860465 +1
H -3.64409300 +1 -6.69813177 +1 -4.30955453 +1
N 2.89939233 +1 -6.29509849 +1 -5.56442367 +1
N -1.84787422 +1 -4.80763737 +1 -5.23595092 +1
H -1.54110228 +1 -3.87607327 +1 -5.54202329 +1
H -2.28977513 +1 -5.18168598 +1 -6.07947225 +1
N -1.95632658 +1 -6.59675562 +1 -2.98117773 +1
H -2.18177666 +1 -7.57244054 +1 -2.70099096 +1
H -1.82038827 +1 -6.15665216 +1 -2.05416852 +1
Ag -7.09797669 +1 -3.31133381 +1 -5.88217933 +1
C -7.99769700 +1 -4.23692440 +1 -4.04437038 +1
C -6.22979827 +1 -1.54811237 +1 -8.33240533 +1
H -6.36406049 +1 -0.65299830 +1 -8.97385102 +1
H -5.91715593 +1 -2.37057296 +1 -9.00987874 +1
C -5.14083667 +1 -1.26077359 +1 -7.28292550 +1
H -4.19276151 +1 -0.98885258 +1 -7.79475636 +1
H -5.41110848 +1 -0.38537702 +1 -6.65481061 +1
N -8.50044500 +1 -4.76269280 +1 -3.13065519 +1
N -7.50849726 +1 -1.93580819 +1 -7.63474750 +1
H -8.15395548 +1 -2.26298107 +1 -8.37039775 +1
H -7.96585608 +1 -1.06225720 +1 -7.33790200 +1
N -4.98126923 +1 -2.47015984 +1 -6.40479294 +1
H -4.37033285 +1 -2.18532908 +1 -5.62264941 +1
H -4.36626544 +1 -3.12826929 +1 -6.90505397 +1
Ag 0.60145118 +1 -3.17180059 +1 -1.85246838 +1
C -0.75107550 +1 -4.22357081 +1 -0.47487785 +1
C 0.51907804 +1 -0.83528563 +1 -4.02515208 +1
H 0.24434839 +1 -0.33042827 +1 -4.97110031 +1
H 0.68632638 +1 -0.03175728 +1 -3.27516020 +1
C 1.80531550 +1 -1.66308896 +1 -4.23810828 +1
H 2.60029856 +1 -1.02573457 +1 -4.67297210 +1
H 1.63154942 +1 -2.47734166 +1 -4.97666664 +1
N -1.44075523 +1 -4.81597279 +1 0.25681480 +1
N -0.55579426 +1 -1.75038271 +1 -3.52302184 +1
H -1.35048428 +1 -1.17916011 +1 -3.22853615 +1
H -0.92533987 +1 -2.28188068 +1 -4.31166321 +1
N 2.23904235 +1 -2.27819909 +1 -2.92748784 +1
H 3.03723067 +1 -2.90407886 +1 -3.16348630 +1
H 2.72567439 +1 -1.53637227 +1 -2.39521658 +1
Ag -6.65807620 +1 -0.20400519 +1 -3.36985495 +1
C -4.48829028 +1 -0.11442597 +1 -3.79527655 +1
C -3.35945402 +1 2.52676267 +1 -7.83064609 +1
H -4.25806189 +1 3.15588204 +1 -7.98440999 +1
H -3.55266130 +1 1.56356088 +1 -8.35042724 +1
C -3.15552458 +1 2.29402923 +1 -6.31872088 +1
H -4.06539204 +1 1.83522843 +1 -5.87955863 +1
H -3.01447632 +1 3.25927370 +1 -5.78210872 +1
N -3.34013639 +1 -0.03062846 +1 -3.98474749 +1
N -2.12258589 +1 3.15001618 +1 -8.42126701 +1
H -2.23201441 +1 3.12066679 +1 -9.44506796 +1
H -2.15297304 +1 4.15852434 +1 -8.23746813 +1
N -1.93423816 +1 1.43910661 +1 -6.11396440 +1
H -1.74764384 +1 1.43530487 +1 -5.09767783 +1
H -2.20478109 +1 0.45569924 +1 -6.26978806 +1
Tv 7.47950040 +1 -4.30881793 +1 10.04208381 +1
Tv 6.37471834 +1 2.35713328 +1 -4.14876986 +1
Tv -0.89192936 +1 -13.62244476 +1 -11.79712485 +1