SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:14:54 2021
No. of days remaining = 364
Empirical Formula: C32 H60 N4 Tc2 S12 B4 F16 = 130 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(1,4,7-Trithiacyclononane-S,S',S'')-technetium bis(tetrafluoroborate) acetonirile solvate (WACXIH)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1792.46410 KCAL/MOL = -7499.66978 KJ/MOL
H.o.F. per unit cell = -896.23205 KCAL, for 2 unit cells, unit cell = C16 H30 N2 Tc1 S6 B2 F8
TOTAL ENERGY = -15750.99367 EV
ELECTRONIC ENERGY = -38143846.20271 EV
CORE-CORE REPULSION = 38128095.20904 EV
VOLUME OF UNIT CELL = 1505.074 CUBIC ANGSTROMS
DENSITY = 1.578 GRAMS/CC
A = 11.228 ANGSTROMS
B = 8.851 ANGSTROMS
C = 15.992 ANGSTROMS
ALPHA = 96.543 DEGREES
BETA = 93.468 DEGREES
GAMMA = 72.476 DEGREES
GRADIENT NORM = 9.34766 = 0.81984 PER ATOM
NO. OF FILLED LEVELS = 209
IONIZATION POTENTIAL = 7.244697 EV
HOMO LUMO ENERGIES (EV) = -7.245 -2.821
MOLECULAR WEIGHT = 1430.5996
Pressure required to constrain translation vectors
Tv( 131) Pressure: 0.14 GPa
Tv( 132) Pressure: 0.08 GPa
Tv( 133) Pressure: 0.35 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 11 MINUTES AND 21.141 SECONDS
COMPUTATION TIME = 10 MINUTES AND 53.656 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(1,4,7-Trithiacyclononane-S,S',S'')-technetium bis(tetrafluoroborate) acetonirile solvate (WACXIH)
Tc 0.11550031 +1 -0.12368862 +1 -0.00250203 +1
S 0.45480150 +1 -0.73491329 +1 -7.22584253 +1
S 1.88436705 +1 1.76253338 +1 -7.49878886 +1
S 0.31947164 +1 0.71661505 +1 -9.69808035 +1
C 0.48562576 +1 0.26237009 +1 -5.67886740 +1
C 0.75425431 +1 1.69778210 +1 -6.04100387 +1
C 0.98364639 +1 3.07042954 +1 -8.44354642 +1
C -0.13543391 +1 2.43417001 +1 -9.21623165 +1
C -1.26619663 +1 -0.07092868 +1 -9.20717444 +1
C -1.25840351 +1 -0.27362458 +1 -7.71771658 +1
H -0.47636999 +1 0.14218315 +1 -5.15596119 +1
H 1.24742637 +1 -0.13898163 +1 -4.99002959 +1
H 1.22736814 +1 2.24727123 +1 -5.20942101 +1
H -0.18842490 +1 2.23576857 +1 -6.23807083 +1
H 0.60288265 +1 3.85078019 +1 -7.75766770 +1
H 1.69739799 +1 3.58951913 +1 -9.10370426 +1
H -0.36551102 +1 2.99150141 +1 -10.14009160 +1
H -1.08310394 +1 2.46814662 +1 -8.64484975 +1
H -2.12753721 +1 0.54196481 +1 -9.53236840 +1
H -1.40367742 +1 -1.02468273 +1 -9.75090295 +1
H -1.93681280 +1 -1.09593952 +1 -7.41470489 +1
H -1.63968154 +1 0.61430303 +1 -7.18672399 +1
S 3.04899413 +1 0.85433087 +1 -9.74577636 +1
S 1.62174259 +1 -1.64237612 +1 -9.48370249 +1
S 3.17704452 +1 -0.60332765 +1 -7.27541746 +1
C 3.01598323 +1 -0.13303356 +1 -11.29889064 +1
C 4.75810227 +1 0.37583611 +1 -9.25701416 +1
C 2.76632656 +1 -1.57124891 +1 -10.93230166 +1
C 2.51469031 +1 -2.95301320 +1 -8.53637561 +1
C 3.63228847 +1 -2.32046237 +1 -7.75816241 +1
C 4.76655581 +1 0.17578641 +1 -7.76682695 +1
H 3.97325888 +1 -0.00418201 +1 -11.82720266 +1
H 2.24793494 +1 0.25741357 +1 -11.98656741 +1
H 5.44687109 +1 1.18744923 +1 -9.56345415 +1
H 5.12885674 +1 -0.51752407 +1 -9.78709012 +1
H 2.31158869 +1 -2.13298166 +1 -11.76549576 +1
H 3.71715291 +1 -2.09002744 +1 -10.72147668 +1
H 2.89582334 +1 -3.73433660 +1 -9.22062740 +1
H 1.79703975 +1 -3.46988927 +1 -7.87851776 +1
H 3.85923893 +1 -2.88032866 +1 -6.83427699 +1
H 4.58119242 +1 -2.35528532 +1 -8.32646038 +1
H 5.62407330 +1 -0.44327418 +1 -7.44158298 +1
H 4.90993533 +1 1.12877745 +1 -7.22394034 +1
Tc 1.75056816 +1 0.05860994 +1 -8.48897377 +1
S 0.44928929 +1 -0.85882177 +1 2.22986908 +1
S -0.01173726 +1 -2.41805873 +1 -0.64868977 +1
S 2.47379909 +1 -0.25402887 +1 -0.34813115 +1
C -0.26234044 +1 -2.52599663 +1 2.13322087 +1
C 0.20732649 +1 -3.32236704 +1 0.94302972 +1
C 1.55248159 +1 -2.60727371 +1 -1.56500889 +1
C 2.76621753 +1 -1.94943995 +1 -0.96485940 +1
C 3.03853744 +1 -0.26527931 +1 1.37996616 +1
C 2.25161941 +1 -1.11869061 +1 2.33957979 +1
H -0.04392229 +1 -3.08526732 +1 3.08655748 +1
H -1.38135119 +1 -2.42701917 +1 2.17462901 +1
H -0.38189353 +1 -4.27008881 +1 0.85539616 +1
H 1.25713438 +1 -3.67631622 +1 1.06552822 +1
H 1.75085121 +1 -3.70069271 +1 -1.71088435 +1
H 1.36833734 +1 -2.26649579 +1 -2.61719096 +1
H 3.57684965 +1 -1.87954741 +1 -1.74324055 +1
H 3.25200732 +1 -2.58339473 +1 -0.18575948 +1
H 4.11909732 +1 -0.55247096 +1 1.41343276 +1
H 3.07412024 +1 0.80695364 +1 1.69181929 +1
H 2.55711588 +1 -0.87092316 +1 3.39641239 +1
H 2.51644896 +1 -2.19746797 +1 2.25881547 +1
S -0.20470515 +1 0.63054568 +1 -2.22896738 +1
S 0.23944972 +1 2.17143591 +1 0.65976778 +1
S -2.24292241 +1 0.01230300 +1 0.33913687 +1
C 0.49914033 +1 2.30042123 +1 -2.11328523 +1
C -2.00461161 +1 0.90802302 +1 -2.34136092 +1
C 0.01232491 +1 3.08125599 +1 -0.92068203 +1
C -1.31964457 +1 2.34870467 +1 1.58974478 +1
C -2.53285424 +1 1.70229952 +1 0.97409385 +1
C -2.79453284 +1 0.04315202 +1 -1.39578945 +1
H 0.28248576 +1 2.87151143 +1 -3.06018734 +1
H 1.61963695 +1 2.21353901 +1 -2.14905078 +1
H -2.31386043 +1 0.68254146 +1 -3.40185229 +1
H -2.26144592 +1 1.98728479 +1 -2.24214131 +1
H 0.59761487 +1 4.03414414 +1 -0.81900422 +1
H -1.03960260 +1 3.42474952 +1 -1.04579608 +1
H -1.51253987 +1 3.44082645 +1 1.75162425 +1
H -1.13677629 +1 1.97725346 +1 2.62960785 +1
H -3.34739675 +1 1.62352673 +1 1.74720301 +1
H -3.01580455 +1 2.34517200 +1 0.20129329 +1
H -3.87584586 +1 0.32195458 +1 -1.43015123 +1
H -2.81849636 +1 -1.02785076 +1 -1.72098717 +1
C -3.83198902 +1 -3.21151196 +1 0.17406082 +1
C -5.22338319 +1 -3.45551888 +1 0.37539123 +1
N -2.69841692 +1 -3.01225471 +1 0.02081733 +1
H -5.86175347 +1 -2.71862786 +1 -0.14668745 +1
H -5.51696171 +1 -3.40843317 +1 1.44816973 +1
H -5.54982474 +1 -4.45327542 +1 0.00092213 +1
C -6.28601067 +1 0.09065539 +1 -6.81307586 +1
C -4.96929125 +1 0.22852722 +1 -7.35477386 +1
N -7.36102801 +1 -0.02160475 +1 -6.38755899 +1
H -4.69335800 +1 -0.61380380 +1 -8.03279871 +1
H -4.18467411 +1 0.22726936 +1 -6.57086828 +1
H -4.83550700 +1 1.17262899 +1 -7.92930473 +1
C -6.61357969 +1 2.36701689 +1 -3.53576320 +1
C -5.20308730 +1 2.18100599 +1 -3.62834883 +1
N -7.76269751 +1 2.52005556 +1 -3.47853039 +1
H -4.84579289 +1 1.31105590 +1 -3.05032345 +1
H -4.87290818 +1 2.02416530 +1 -4.67931124 +1
H -4.63439508 +1 3.06397583 +1 -3.25314199 +1
C 0.27604062 +1 7.17081958 +1 -9.49788988 +1
C -1.05199840 +1 7.01180591 +1 -8.99033428 +1
N 1.36156308 +1 7.29913212 +1 -9.89131740 +1
H -1.34301476 +1 7.82498733 +1 -8.28394335 +1
H -1.82055771 +1 7.05244122 +1 -9.78818117 +1
H -1.20274704 +1 6.04481512 +1 -8.46046551 +1
B -3.82495243 +1 3.18200683 +1 -11.31509230 +1
F -2.65029492 +1 2.48582149 +1 -11.19614744 +1
F -3.57769083 +1 4.53438445 +1 -11.14531453 +1
F -4.32533138 +1 3.01292469 +1 -12.58793410 +1
F -4.73087553 +1 2.75719728 +1 -10.38656633 +1
B -4.11336970 +1 -2.28298429 +1 -4.01122153 +1
F -4.74019925 +1 -1.07972710 +1 -4.21611544 +1
F -4.48951904 +1 -3.18611634 +1 -4.96966566 +1
F -2.74958462 +1 -2.12402537 +1 -4.01892115 +1
F -4.49533057 +1 -2.76518434 +1 -2.77477699 +1
B -2.32012784 +1 3.95677625 +1 -5.12167398 +1
F -3.50815252 +1 4.63604260 +1 -5.02871579 +1
F -2.57477371 +1 2.61747878 +1 -5.36603202 +1
F -1.65229505 +1 4.03587042 +1 -3.91912302 +1
F -1.55724452 +1 4.46707616 +1 -6.13200755 +1
B -7.36137012 +1 -6.56968265 +1 -3.38162195 +1
F -6.81265042 +1 -7.82194125 +1 -3.25330540 +1
F -6.95389766 +1 -5.75331893 +1 -2.36204144 +1
F -8.73329289 +1 -6.64955154 +1 -3.40942743 +1
F -6.92927229 +1 -6.02963975 +1 -4.57612004 +1
Tv 10.69029226 +1 0.73831359 +1 3.35352015 +1
Tv 0.99451124 +1 7.81605076 +1 4.03204714 +1
Tv -4.52126940 +1 -8.18192523 +1 12.97537406 +1