Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 129 C1[X(C21H17MnN4O2)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 395.1883489999998 1 6 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1/E:(14,15);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1,15.1;2*1.3,2.3,3.3,4.3,5.3,6.2;/rA:45MnO1C3O1C3C3C3C3C3C3C3C3C3C3N2N2HHHHHHHN2C3C3C3C3C3HHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408954/Gau-30913.inp" -scrdir="/localscratch/408954/" chk=Mn_31a_24_VAC_HSb3lyp.chk nprocshared=40 mem=100GB #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp p 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Mn_31a_24_VAC/Mn_31a_24_VAC.com auto ge 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 55 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 54.9380463 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 83173 LenC2= 12359 LenP2D= 38611. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 516 RedAO= T EigKep= 5.59D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 (5D, 7F) 17 18 19 20 21 22 23 30 31 32 33 34 41 42 43 44 45 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 25 26 27 28 29 36 37 38 39 40 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 6-31+g(d) 15 16 24 35 6-31+g(d) 1 25 15 D and up 1 2 2 357.3914469 64.6477389 16.0960833 -10.00000000 -60.29902870 -10.42178340 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 107.4127215 111.4958973 46.5568346 8.3688135 7.7237489 3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 80.0415103 105.6043646 40.8300466 8.0098457 7.3390928 5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 7 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 407 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 45 45 45 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1883489999998 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1/E:(14,15);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1,15.1;2*1.3,2.3,3.3,4.3,5.3,6.2;/rA:45MnO1C3O1C3C3C3C3C3C3C3C3C3C3N2N2HHHHHHHN2C3C3C3C3C3HHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.298495 0.000000 3.075912 1.257874 0.000000 2.250194 2.258112 1.283386 0.000000 3.097622 2.389150 1.517730 2.380075 0.000000 4.437666 2.885565 2.564719 3.673085 1.395237 0.000000 4.996664 4.276481 3.819237 4.772462 2.394350 1.397125 0.000000 4.496883 5.036832 4.262612 4.908558 2.748554 2.416526 1.395028 0.000000 3.179320 4.713974 3.679416 3.990479 2.336880 2.766281 2.407534 1.402146 0.000000 3.233181 5.933377 4.779712 4.747872 3.648272 4.246838 3.805208 2.554866 1.485070 0.000000 4.585789 7.199039 6.093682 6.129647 4.852310 5.196598 4.431539 3.044310 2.534078 1.398641 0.000000 5.164259 8.324593 7.155856 6.996287 6.044657 6.526105 5.821064 4.436248 3.794480 2.408239 1.395249 0.000000 4.651191 8.352590 7.119494 6.712954 6.245007 6.988228 6.528290 5.204795 4.238913 2.756244 2.406932 1.394799 0.000000 3.319796 7.248637 5.994898 5.457267 5.312642 6.253262 6.053386 4.868321 3.650057 2.324877 2.737959 2.395130 1.394813 0.000000 2.379423 5.981894 4.739049 4.345306 3.976793 4.921343 4.803807 3.718834 2.403035 1.355751 2.404031 2.787089 2.404817 1.343270 0.000000 2.255839 3.548736 2.412410 2.648036 1.342587 2.392246 2.761359 2.387721 1.345342 2.386450 3.687397 4.785959 4.909570 3.977624 2.639052 0.000000 5.231198 2.615552 2.795443 4.052237 2.155062 1.083287 2.171198 3.409176 3.849000 5.327894 6.268897 7.605429 8.064268 7.295939 5.957719 3.365747 0.000000 6.078049 4.974163 4.715182 5.759245 3.385808 2.158209 1.084857 2.151482 3.394219 4.698432 5.113203 6.505308 7.349369 6.996904 5.792320 3.846179 2.512908 0.000000 5.336257 6.106790 5.345006 5.955751 3.831660 3.399489 2.153235 1.083171 2.169606 2.817293 2.778521 4.132951 5.139159 5.093000 4.135369 3.369934 4.310448 2.478493 0.000000 5.383501 7.440117 6.440032 6.673915 5.061020 5.111487 4.107467 2.752777 2.778206 2.163087 1.083446 2.154214 3.392499 3.821207 3.382221 4.085922 6.135921 4.590613 2.138251 0.000000 6.248616 9.299804 8.157927 8.051264 6.982684 7.340167 6.498377 5.109802 4.682196 3.395100 2.153946 1.084923 2.160666 3.388734 3.871984 5.768793 8.406365 7.060932 4.607138 2.483152 0.000000 5.466992 9.337528 8.093093 7.596349 7.287249 8.065066 7.609648 6.278780 5.320896 3.839472 3.402273 2.169196 1.083967 2.153060 3.373707 5.947129 9.138896 8.418623 6.165968 4.307561 2.517172 0.000000 3.299253 7.502976 6.248955 5.506569 5.810372 6.895469 6.865223 5.770297 4.467572 3.286983 3.822926 3.391983 2.165455 1.085756 2.064796 4.528506 7.893146 7.856483 6.091966 4.905878 4.307323 2.498933 0.000000 2.305103 5.874742 4.825740 3.623089 5.275553 6.657938 7.292655 6.751563 5.386298 5.072087 6.241839 6.388274 5.425812 4.064967 3.843844 4.539295 7.353651 8.375597 7.522940 7.199793 7.427462 5.880817 3.390499 0.000000 3.221259 7.042793 5.974182 4.819212 6.293968 7.637965 8.147116 7.472168 6.095722 5.543298 6.562621 6.478704 5.350018 4.093849 4.224730 5.434253 8.388891 9.219340 8.136670 7.584807 7.457296 5.609673 3.204665 1.349394 0.000000 4.555291 8.148533 7.154249 5.936495 7.602762 8.965946 9.519547 8.853989 7.471214 6.872959 7.825867 7.609209 6.379702 5.233030 5.533173 6.790486 9.677218 10.595056 9.510902 8.871151 8.531285 6.457378 4.233166 2.404199 1.392591 0.000000 5.095526 8.216555 7.336841 6.061726 7.995752 9.388740 10.077596 9.525882 8.146549 7.676493 8.697290 8.551316 7.351242 6.170116 6.362256 7.324083 10.011089 11.160414 10.259764 9.721744 9.491352 7.455684 5.203184 2.791385 2.400453 1.396672 0.000000 4.540755 7.195635 6.393783 5.115999 7.186410 8.577041 9.372235 8.948497 7.606957 7.327120 8.446529 8.478000 7.404625 6.144289 6.100807 6.657133 9.125066 10.446699 9.760669 9.411867 9.465461 7.665274 5.315697 2.404577 2.742583 2.406026 1.396726 0.000000 3.201426 5.959134 5.075655 3.805969 5.803421 7.194691 7.980775 7.579765 6.255247 6.077805 7.266067 7.445542 6.498595 5.171735 4.920325 5.272720 7.769774 9.054686 8.416747 8.188441 8.473785 6.921051 4.497560 1.349844 2.319927 2.742315 2.400290 1.392530 0.000000 3.191167 7.228796 6.102442 5.076677 6.199055 7.468010 7.831082 7.055781 5.711514 5.041241 5.970671 5.832713 4.715985 3.526171 3.749499 5.229843 8.285737 8.876906 7.631297 6.994713 6.785584 4.974452 2.686106 2.072749 1.085069 2.163586 3.395913 3.826936 3.283994 0.000000 5.362277 9.078252 8.064422 6.880271 8.427510 9.761346 10.234518 9.495025 8.124692 7.410955 8.253222 7.901521 6.615462 5.602028 6.071929 7.552383 10.506320 11.296679 10.080545 9.313928 8.755967 6.552872 4.564961 3.373535 2.148709 1.084242 2.168954 3.401262 3.825853 2.493621 0.000000 6.180655 9.195058 8.361277 7.080559 9.065046 10.459102 11.161235 10.606938 9.224778 8.720361 9.701131 9.481355 8.234853 7.117204 7.394506 8.407976 11.062116 12.243942 11.331011 10.738318 10.386006 8.243805 6.110381 3.876654 3.391379 2.160727 1.085269 2.160748 3.391234 4.307228 2.513030 0.000000 5.339904 7.493584 6.821307 5.572318 7.743555 9.111999 9.987225 9.652724 8.347758 8.154990 9.287321 9.356067 8.314939 7.071251 6.980526 7.335977 9.577839 11.045606 10.500465 10.222729 10.337427 8.577778 6.277212 3.373912 3.826099 3.401332 2.169144 1.084230 2.148622 4.909886 4.319677 2.513272 0.000000 3.152698 5.204643 4.415771 3.187414 5.273456 6.633449 7.516512 7.255001 6.008733 6.038905 7.278279 7.616573 6.819134 5.498634 5.038536 4.923133 7.124924 8.566472 8.152733 8.116444 8.654849 7.351594 4.996976 2.071871 3.283159 3.826814 3.396825 2.165054 1.085293 4.139897 4.909762 4.308508 2.495716 0.000000 2.311012 4.883112 3.892422 3.385565 3.852231 4.908333 5.396046 5.005248 3.975763 4.134362 5.347312 5.937425 5.502025 4.322177 3.515540 3.302129 5.595817 6.356112 5.756052 6.044738 6.956172 6.270497 4.304012 3.496590 3.779921 5.035747 5.875086 5.681093 4.578567 3.325608 5.554631 6.884001 6.577436 4.791284 0.000000 3.254616 5.568687 4.619930 4.406897 4.182990 4.948486 5.133362 4.637052 3.830182 3.937673 4.935239 5.554460 5.323900 4.394082 3.629350 3.573388 5.693176 5.982745 5.209439 5.515447 6.477800 6.112635 4.596262 4.652621 4.762098 6.018010 7.004119 6.920725 5.826372 4.069928 6.383786 7.995062 7.855825 6.054240 1.349465 0.000000 4.581957 6.460485 5.673474 5.530161 5.302005 5.891316 6.037051 5.649427 5.049064 5.176016 6.017269 6.573816 6.374414 5.568381 4.938494 4.862099 6.513753 6.749735 6.120900 6.507730 7.401838 7.074587 5.721094 5.728154 5.651606 6.766688 7.809624 7.861028 6.883792 4.900473 6.981454 8.726487 8.801601 7.180436 2.405994 1.392725 0.000000 5.104037 6.714549 6.058275 5.789984 6.015983 6.694479 7.058918 6.817164 6.154308 6.335644 7.280167 7.792106 7.442569 6.511292 5.922572 5.730641 7.181207 7.783483 7.386767 7.826602 8.657575 8.077662 6.472591 5.845639 5.693719 6.627778 7.591584 7.702876 6.876710 5.069883 6.801025 8.423718 8.596476 7.226817 2.794795 2.400776 1.396625 0.000000 4.528563 6.125806 5.492015 5.015978 5.772486 6.654595 7.251187 7.074682 6.241545 6.457843 7.571104 8.075952 7.571982 6.455993 5.844108 5.550110 7.092136 8.076966 7.789726 8.217371 9.031389 8.199358 6.255541 4.931170 4.861198 5.708510 6.517653 6.562216 5.809222 4.461199 5.992218 7.331261 7.395888 6.159948 2.406448 2.740983 2.404694 1.396554 0.000000 3.181461 5.190992 4.403113 3.767198 4.744967 5.806147 6.472626 6.243004 5.257576 5.465709 6.685930 7.215072 6.666196 5.439875 4.751912 4.435031 6.323838 7.399477 7.036052 7.394448 8.232055 7.343003 5.224308 3.668644 3.830112 4.847193 5.587435 5.462841 4.560796 3.549853 5.327847 6.506215 6.306381 4.850999 1.349841 2.317335 2.740798 2.400762 1.392953 0.000000 3.247278 5.680573 4.659010 4.578605 3.893133 4.541305 4.472368 3.774001 3.007679 3.020659 3.916229 4.611992 4.565753 3.793789 2.968602 3.092438 5.412481 5.311406 4.236699 4.449221 5.507979 5.432669 4.231221 4.937240 5.112439 6.437281 7.439002 7.309878 6.140623 4.377685 6.819138 8.460680 8.248116 6.307676 2.073400 1.085073 2.161692 3.394939 3.825456 3.282630 0.000000 5.397585 7.173383 6.410452 6.397967 5.839390 6.232309 6.161645 5.724350 5.321993 5.405822 6.034636 6.577355 6.536794 5.937087 5.367571 5.381041 6.867134 6.750612 6.024666 6.403040 7.289258 7.218270 6.213829 6.660779 6.536574 7.655209 8.760501 8.852013 7.860453 5.700417 7.799500 9.671671 9.812690 8.153787 3.374387 2.148166 1.084307 2.169455 3.400584 3.824331 2.489541 0.000000 6.188973 7.587661 7.021571 6.805574 6.979294 7.556199 7.880287 7.681834 7.117497 7.300241 8.165568 8.648325 8.326520 7.469723 6.935293 6.751020 7.979698 8.523612 8.191583 8.663414 9.457990 8.915992 7.426800 6.848030 6.607073 7.438275 8.414379 8.604851 7.856055 5.965090 7.511177 9.181588 9.486869 8.234382 3.880010 3.391660 2.160742 1.085219 2.161424 3.392167 4.305676 2.513908 0.000000 5.316429 6.625019 6.120118 5.585326 6.592370 7.486214 8.182145 8.083710 7.246515 7.484343 8.622635 9.099355 8.528729 7.377546 6.808614 6.467359 7.828955 8.995491 8.831705 9.285757 10.062010 9.108939 7.079368 5.395558 5.273247 5.907360 6.595789 6.686996 6.106797 5.011353 6.147054 7.301079 7.442949 6.483563 3.375168 3.824450 3.400243 2.168879 1.084213 2.148867 4.908393 4.319548 2.514265 0.000000 3.112243 4.995626 4.262439 3.403859 4.907189 6.087345 6.908584 6.739936 5.674052 5.897421 7.188395 7.691127 7.043012 5.724207 5.060823 4.675619 6.540649 7.876198 7.607974 7.944624 8.743072 7.687878 5.378377 3.120949 3.440277 4.326952 4.844942 4.601170 3.769194 3.477704 4.942467 5.746239 5.367740 4.039711 2.072304 3.281694 3.825370 3.396066 2.163616 1.085262 4.140535 4.908325 4.307932 2.493133 0.000000 C21H17MnN4O2(1+,6) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1883489999998 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1/E:(14,15);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1,15.1;2*1.3,2.3,3.3,4.3,5.3,6.2;/rA:45MnO1C3O1C3C3C3C3C3C3C3C3C3C3N2N2HHHHHHHN2C3C3C3C3C3HHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1936350 0.1373793 0.1215177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 533 534 535 537 538 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1283.94065541548 -1283.94735419416 -0.006698778680 -1283.94698745742 0.000366736741 -1283.94774725329 -0.000759795865 -1283.94775732128 -0.000010067993 -1283.94775822518 -0.000000903898 -1283.94775849881 -0.000000273628 -1283.94775852572 -0.000000026915 -1283.94775853300 -0.000000007280 -1283.94775853492 -0.000000001918 -1283.94775853581 -0.000000000889 -1283.94775853610 -0.000000000294 -1283.94775853621 -0.000000000107 -1283.94775853626 -0.000000000050 -1283.94775854 14 8.7529 1.228253657349e+03 -8.271957895346e+03 3.102103280511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 932842 IEndB= 932842 NGot= 13421772800 MDV= 13421145035 LenX= 13421145035 LenY= 13420844183 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.7529 alpha 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 O O O O O O O O O O V V V V V -0.297584 -0.292004 -0.286309 -0.280156 -0.274422 -0.272746 -0.271771 -0.254709 -0.253353 -0.233791 -0.074914 -0.062200 -0.043417 -0.042903 -0.035475 1.898046 2.764764 3.195135 2.565590 1.157069 3.204091 1.703839 3.229919 2.238582 4.420986 1.593335 1.568201 1.569686 1.552651 1.513997 beta 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 O O O O O V V V V V V V V V V -0.289166 -0.274334 -0.272653 -0.271718 -0.253698 -0.078807 -0.063304 -0.049664 -0.045421 -0.036520 -0.025194 -0.019187 -0.006132 -0.001720 0.000954 2.194001 1.211006 2.266402 1.192323 1.269609 1.651032 1.594750 1.815143 1.670468 1.600260 1.358263 1.391148 4.228447 3.176048 4.149851 1.228253657349D+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Mn O C O C C C C C C C C C C N N H H H H H H H N C C C C C H H H H H N C C C C C H H H H H 55 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00003 0.00270 -0.00036 0.04890 -0.00005 -0.00013 0.00129 0.00024 -0.00000 -0.00076 0.00030 0.00057 0.00128 0.00165 0.04579 0.04746 0.00026 -0.00012 0.00025 0.00018 -0.00005 0.00012 0.00045 0.02547 0.00267 0.00061 0.00075 0.00086 0.00320 0.00034 0.00009 -0.00007 0.00009 0.00042 0.04859 0.00154 0.00103 0.00062 0.00130 0.00241 0.00033 0.00016 -0.00006 0.00014 0.00046 0.00606 -0.32764 -0.08020 -5.92915 -0.01199 -0.03005 0.28981 0.05435 -0.00083 -0.17093 0.06658 0.12859 0.28760 0.37141 2.95895 3.06672 0.23036 -0.10980 0.22635 0.15803 -0.04836 0.10873 0.39800 1.64567 0.60003 0.13608 0.16785 0.19386 0.71952 0.30529 0.08326 -0.06231 0.08117 0.37469 3.13975 0.34640 0.23196 0.14024 0.29233 0.54236 0.29286 0.14373 -0.05552 0.12115 0.40730 0.00216 -0.11691 -0.02862 -2.11567 -0.00428 -0.01072 0.10341 0.01939 -0.00029 -0.06099 0.02376 0.04588 0.10262 0.13253 1.05583 1.09428 0.08220 -0.03918 0.08077 0.05639 -0.01725 0.03880 0.14202 0.58722 0.21410 0.04856 0.05989 0.06917 0.25674 0.10894 0.02971 -0.02223 0.02896 0.13370 1.12034 0.12360 0.08277 0.05004 0.10431 0.19353 0.10450 0.05129 -0.01981 0.04323 0.14534 0.00202 -0.10929 -0.02675 -1.97775 -0.00400 -0.01002 0.09667 0.01813 -0.00028 -0.05702 0.02221 0.04289 0.09593 0.12389 0.98700 1.02295 0.07684 -0.03663 0.07550 0.05271 -0.01613 0.03627 0.13276 0.54894 0.20015 0.04539 0.05599 0.06466 0.24001 0.10183 0.02777 -0.02079 0.02707 0.12498 1.04731 0.11555 0.07737 0.04678 0.09751 0.18091 0.09769 0.04794 -0.01852 0.04041 0.13586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 0.072677 -0.002758 0.000641 -0.110016 0.022735 0.014567 0.008287 0.017978 0.035741 0.019775 0.004149 -0.002762 -0.005374 -0.020111 -0.018251 0.169471 0.005476 0.006656 0.008930 0.004671 -0.000726 -0.004276 -0.017696 0.133101 0.030745 0.015452 0.008273 0.015865 0.031539 0.014584 0.006926 0.006341 0.006980 0.015019 -0.083003 -0.015122 -0.007680 -0.005581 -0.007605 -0.015344 -0.004076 -0.003428 -0.003300 -0.003028 -0.002850 -0.006027 0.001474 0.016080 0.131511 -0.004573 -0.003575 -0.007553 -0.007473 -0.018964 0.000008 0.003364 0.004682 0.012918 0.034153 0.085337 -0.078962 -0.000606 -0.003257 -0.004109 -0.000142 0.003378 0.008104 0.034270 -0.065731 -0.012729 -0.008110 -0.001632 -0.009997 -0.019255 -0.010686 -0.003365 -0.002992 -0.004911 -0.021246 -0.042888 -0.018582 -0.007208 -0.001465 -0.002283 0.001199 -0.020877 -0.004384 -0.001617 0.000121 0.007173 -0.066650 0.001285 -0.016722 -0.021494 -0.018162 -0.010991 -0.000734 -0.010505 -0.016777 -0.019783 -0.007512 -0.001920 -0.007544 -0.014042 -0.067086 -0.090509 -0.004870 -0.003399 -0.004821 -0.004529 -0.002652 -0.003828 -0.016574 -0.067370 -0.018015 -0.007342 -0.006641 -0.005868 -0.012283 -0.003898 -0.003561 -0.003349 -0.002069 0.006227 0.125891 0.033704 0.014888 0.007046 0.009888 0.014145 0.024953 0.007812 0.004917 0.002908 -0.004324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 0.012175 0.013817 0.029090 0.021884 0.028042 0.009712 0.002896 -0.001057 -0.015231 -0.026656 -0.011451 -0.006960 -0.006615 -0.007584 -0.099895 0.042589 0.006746 0.002076 -0.002774 -0.006450 -0.004078 -0.001590 0.009761 0.035225 0.017780 0.006827 0.001510 0.001623 -0.001888 0.020716 0.004198 0.001459 -0.000451 -0.007990 -0.002228 0.004507 -0.000151 0.002491 -0.004217 -0.011493 -0.001504 0.000559 -0.000046 -0.003204 -0.025888 -0.000704 0.004277 0.011076 0.014935 0.013104 0.003313 0.001355 -0.002220 -0.005627 -0.007451 -0.003035 -0.001868 -0.001901 -0.002203 -0.025197 0.003126 0.002136 0.000041 -0.001729 -0.001784 -0.001065 -0.000426 0.002640 -0.017713 0.015675 0.002827 -0.000788 -0.007203 -0.024074 0.025180 0.003644 -0.000769 -0.005657 -0.032779 0.005435 -0.017905 -0.004249 0.001548 0.004207 0.016885 -0.027675 -0.003985 0.000371 0.003769 0.019483 0.041809 -0.000355 0.021347 0.129540 0.004263 0.003100 -0.003126 0.001382 0.002710 0.006807 0.003175 0.001903 0.006085 0.014172 0.041642 0.001878 0.001582 -0.000121 0.000439 0.001289 0.001690 0.003322 0.014888 -0.000984 0.002735 0.002196 -0.003364 0.001073 -0.001979 0.014773 0.001404 -0.000249 0.000328 0.007780 -0.091999 -0.008992 -0.006957 -0.004959 -0.012001 -0.028729 0.001473 -0.002180 -0.003645 -0.006342 -0.024449 0.0385 -0.4576 0.8883 -0.1739 0.8724 0.4569 0.984 0.1721 0.046 -0.0882 0.0134 0.0748 -11.639 1.774 9.866 -4.153 0.633 3.52 -3.883 0.592 3.291 1 Mn 55 0.754 -0.6234 -0.2071 0.0241 -0.2888 0.9571 0.6564 0.7266 0.2028 -0.0154 0.0015 0.0139 1.111 -0.108 -1.003 0.396 -0.039 -0.358 0.371 -0.036 -0.334 2 O 17 0.2527 -0.5516 0.795 0.7929 -0.3528 -0.4968 0.5545 0.7559 0.3482 -0.028 -0.0192 0.0473 -3.759 -2.582 6.341 -1.341 -0.921 2.263 -1.254 -0.861 2.115 3 C 13 0.989 -0.0103 -0.1477 0.1227 -0.5013 0.8565 0.0829 0.8652 0.4945 -0.1125 -0.0952 0.2076 8.139 6.887 -15.025 2.904 2.457 -5.361 2.715 2.297 -5.012 4 O 17 -0.514 0.5759 0.6357 0.2005 -0.64 0.7418 0.8341 0.5087 0.2135 -0.0249 -0.0183 0.0432 -3.341 -2.455 5.796 -1.192 -0.876 2.068 -1.114 -0.819 1.933 5 C 13 0.0126 -0.3537 0.9353 -0.4251 0.8447 0.3252 0.9051 0.4016 0.1397 -0.0121 -0.0073 0.0194 -1.626 -0.975 2.602 -0.58 -0.348 0.928 -0.542 -0.325 0.868 6 C 13 -0.1781 0.9157 0.3604 -0.0239 -0.3701 0.9287 0.9837 0.1568 0.0878 -0.0093 5.0E-4 0.0089 -1.254 0.064 1.19 -0.448 0.023 0.425 -0.418 0.021 0.397 7 C 13 0.0594 -0.3369 0.9397 0.0692 0.9404 0.3328 0.9958 -0.0453 -0.0792 -0.0111 -0.0071 0.0182 -1.495 -0.948 2.443 -0.533 -0.338 0.872 -0.499 -0.316 0.815 8 C 13 0.2267 0.9523 -0.2041 0.153 0.1721 0.9731 0.9619 -0.2519 -0.1067 -0.0232 -0.0172 0.0404 -3.109 -2.306 5.415 -1.109 -0.823 1.932 -1.037 -0.769 1.806 9 C 13 -0.0792 -0.3815 0.921 0.5846 0.7306 0.3529 0.8074 -0.5664 -0.1651 -0.022 -0.018 0.04 -2.947 -2.42 5.367 -1.052 -0.863 1.915 -0.983 -0.807 1.79 10 C 13 -0.0439 -0.3006 0.9527 0.7068 0.6646 0.2422 0.706 -0.6841 -0.1833 -0.0084 -0.0077 0.016 -1.124 -1.028 2.151 -0.401 -0.367 0.768 -0.375 -0.343 0.718 11 C 13 0.8611 0.4908 0.1323 -7.0E-4 -0.2592 0.9658 -0.5084 0.8318 0.2228 -0.007 -0.0024 0.0094 -0.942 -0.326 1.268 -0.336 -0.116 0.452 -0.314 -0.109 0.423 12 C 13 0.0426 -0.253 0.9665 0.9539 0.2981 0.036 -0.2973 0.9204 0.254 -0.0092 -0.0075 0.0167 -1.237 -1.008 2.245 -0.441 -0.36 0.801 -0.413 -0.336 0.749 13 C 13 0.9904 0.1169 0.0737 -0.04 -0.2679 0.9626 -0.1323 0.9563 0.2607 -0.0212 -0.0179 0.0391 -2.841 -2.401 5.242 -1.014 -0.857 1.871 -0.948 -0.801 1.749 14 C 13 0.8439 0.5315 -0.0732 0.1741 -0.1422 0.9744 -0.5075 0.835 0.2126 -0.079 -0.0777 0.1567 -3.046 -2.995 6.042 -1.087 -1.069 2.156 -1.016 -0.999 2.015 15 N 14 0.0316 -0.2639 0.964 -0.1619 0.9504 0.2654 0.9863 0.1645 0.0127 -0.0909 -0.0857 0.1766 -3.507 -3.305 6.812 -1.251 -1.179 2.431 -1.17 -1.102 2.272 16 N 14 0.0605 -0.3886 0.9194 -0.5599 0.7493 0.3535 0.8263 0.5362 0.1723 -0.0054 -0.0049 0.0103 -2.88 -2.615 5.495 -1.028 -0.933 1.961 -0.961 -0.872 1.833 17 H 1 -0.1841 0.9133 0.3633 0.0701 -0.3564 0.9317 0.9804 0.197 0.0016 -0.0037 -0.0033 0.0071 -1.987 -1.787 3.774 -0.709 -0.638 1.347 -0.663 -0.596 1.259 18 H 1 0.0733 -0.2344 0.9694 0.2215 0.9515 0.2133 0.9724 -0.199 -0.1217 -0.0051 -0.0047 0.0097 -2.699 -2.484 5.183 -0.963 -0.886 1.849 -0.9 -0.829 1.729 19 H 1 0.0374 -0.2146 0.976 0.5835 0.7976 0.153 0.8113 -0.5637 -0.1551 -0.0049 -0.0046 0.0095 -2.604 -2.462 5.066 -0.929 -0.878 1.808 -0.869 -0.821 1.69 20 H 1 0.8587 0.496 0.1291 4.0E-4 -0.2524 0.9676 -0.5126 0.8308 0.217 -0.0032 -0.0031 0.0063 -1.73 -1.65 3.38 -0.617 -0.589 1.206 -0.577 -0.551 1.128 21 H 1 0.0597 -0.2439 0.968 0.9908 0.1326 -0.0277 -0.1216 0.9607 0.2496 -0.0047 -0.0045 0.0092 -2.503 -2.389 4.892 -0.893 -0.852 1.746 -0.835 -0.797 1.632 22 H 1 0.0063 -0.2628 0.9648 0.985 -0.1647 -0.0513 0.1724 0.9507 0.2579 -0.0206 -0.0195 0.0401 -10.998 -10.386 21.384 -3.924 -3.706 7.63 -3.669 -3.464 7.133 23 H 1 -0.188 0.8711 -0.4537 -0.0027 0.4615 0.8872 0.9822 0.168 -0.0844 -0.0728 -0.0678 0.1407 -2.809 -2.616 5.425 -1.002 -0.933 1.936 -0.937 -0.873 1.809 24 N 14 -0.371 0.3934 0.8412 -0.1634 0.8641 -0.4761 0.9141 0.3141 0.2563 -0.0236 -0.0176 0.0412 -3.174 -2.362 5.535 -1.132 -0.843 1.975 -1.059 -0.788 1.846 25 C 13 -0.1841 0.8823 -0.4332 -0.2297 0.3899 0.8917 0.9557 0.2637 0.1309 -0.0106 -0.0071 0.0177 -1.424 -0.954 2.378 -0.508 -0.34 0.849 -0.475 -0.318 0.793 26 C 13 0.0016 0.4485 0.8938 -0.1952 0.8767 -0.4396 0.9808 0.1738 -0.089 -0.0083 -3.0E-4 0.0086 -1.118 -0.038 1.156 -0.399 -0.013 0.412 -0.373 -0.013 0.385 27 C 13 -0.1719 0.882 -0.4387 0.2326 0.4691 0.852 0.9573 0.0444 -0.2858 -0.0108 -0.0072 0.0181 -1.456 -0.972 2.428 -0.519 -0.347 0.866 -0.486 -0.324 0.81 28 C 13 0.3651 0.4587 0.8101 -0.1729 0.8885 -0.4251 0.9148 -0.0151 -0.4037 -0.0243 -0.0179 0.0422 -3.255 -2.407 5.662 -1.161 -0.859 2.02 -1.086 -0.803 1.889 29 C 13 -0.2205 0.8874 -0.4048 -0.6326 0.1858 0.7519 0.7425 0.4218 0.5204 -0.0226 -0.0214 0.044 -12.043 -11.435 23.478 -4.297 -4.08 8.377 -4.017 -3.814 7.831 30 H 1 -0.1794 0.8827 -0.4343 -0.3919 0.3408 0.8546 0.9024 0.3235 0.2847 -0.0049 -0.0047 0.0096 -2.619 -2.493 5.112 -0.935 -0.889 1.824 -0.874 -0.831 1.705 31 H 1 0.0034 0.4485 0.8938 -0.1711 0.8809 -0.4413 0.9852 0.1514 -0.0797 -0.0035 -0.0032 0.0066 -1.855 -1.681 3.536 -0.662 -0.6 1.262 -0.619 -0.561 1.18 32 H 1 -0.1687 0.8881 -0.4275 0.4007 0.458 0.7935 0.9005 -0.0375 -0.4332 -0.005 -0.0047 0.0097 -2.659 -2.527 5.186 -0.949 -0.902 1.851 -0.887 -0.843 1.73 33 H 1 -0.2275 0.8505 -0.4743 0.6313 0.4996 0.5932 0.7414 -0.1645 -0.6506 -0.0234 -0.0221 0.0456 -12.51 -11.794 24.304 -4.464 -4.208 8.672 -4.173 -3.934 8.107 34 H 1 -0.4706 0.8032 0.3653 0.882 0.4393 0.1705 0.0235 -0.4024 0.9152 -0.0834 -0.0831 0.1665 -3.217 -3.204 6.421 -1.148 -1.143 2.291 -1.073 -1.069 2.142 35 N 14 0.7809 -0.6057 0.1529 0.542 0.7786 0.3164 -0.3106 -0.1642 0.9362 -0.0221 -0.0191 0.0412 -2.969 -2.563 5.532 -1.059 -0.914 1.974 -0.99 -0.855 1.845 36 C 13 0.5756 0.7574 0.3081 0.8022 -0.5962 -0.0332 -0.1585 -0.2663 0.9508 -0.0102 -0.0074 0.0175 -1.362 -0.992 2.354 -0.486 -0.354 0.84 -0.454 -0.331 0.785 37 C 13 0.8068 -0.5294 -0.2624 0.5903 0.7415 0.319 0.0257 -0.4123 0.9107 -0.0077 -0.0016 0.0093 -1.036 -0.217 1.253 -0.37 -0.077 0.447 -0.345 -0.072 0.418 38 C 13 0.5908 0.7437 0.313 0.7772 -0.4202 -0.4684 0.2168 -0.52 0.8262 -0.0107 -0.0079 0.0185 -1.434 -1.055 2.489 -0.512 -0.376 0.888 -0.478 -0.352 0.83 39 C 13 0.7279 -0.3478 -0.5909 0.6042 0.7329 0.3129 0.3243 -0.5848 0.7436 -0.0236 -0.0205 0.0441 -3.162 -2.756 5.918 -1.128 -0.984 2.112 -1.055 -0.919 1.974 40 C 13 0.5785 0.7497 0.3215 -0.6306 0.661 -0.4067 -0.5174 0.0325 0.8551 -0.0214 -0.0203 0.0418 -11.421 -10.857 22.279 -4.075 -3.874 7.95 -3.81 -3.622 7.431 41 H 1 0.566 0.7641 0.3096 0.7686 -0.6248 0.1371 -0.2982 -0.1603 0.9409 -0.0049 -0.0046 0.0094 -2.589 -2.451 5.04 -0.924 -0.875 1.798 -0.864 -0.818 1.681 42 H 1 0.8055 -0.5286 -0.2678 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0.53776 0.53938 0.54493 0.55285 0.56179 0.57127 0.57234 0.57331 0.58156 0.58819 0.58850 0.59309 0.59596 0.59638 0.59958 0.60548 0.60828 0.61002 0.61761 0.62085 0.62459 0.64054 0.65223 0.65823 0.66139 0.66793 0.67745 0.67900 0.68014 0.69190 0.70044 0.71964 0.72594 0.73303 0.73998 0.74518 0.75319 0.77042 0.77119 0.78400 0.79179 0.79358 0.79858 0.80696 0.81009 0.81549 0.81756 0.81846 0.81901 0.81982 0.82400 0.82803 0.83152 0.83490 0.84583 0.85256 0.86209 0.87208 0.87482 0.88324 0.88401 0.89427 0.90097 0.90331 0.91909 0.93277 0.94216 0.94676 0.95744 0.96455 0.97064 0.97490 0.98455 0.99232 1.00228 1.00795 1.01154 1.01887 1.02808 1.04017 1.04561 1.05271 1.06372 1.07367 1.07643 1.08311 1.09165 1.10274 1.11079 1.12466 1.13437 1.13683 1.15596 1.15982 1.16703 1.17692 1.17942 1.18609 1.18987 1.19518 1.20554 1.21776 1.21865 1.23237 1.23307 1.23726 1.24060 1.24788 1.25696 1.25844 1.27323 1.27495 1.27735 1.28798 1.31075 1.31243 1.32693 1.32785 1.33864 1.35077 1.35296 1.36184 1.37575 1.37652 1.38526 1.39055 1.39100 1.39461 1.39810 1.40576 1.40725 1.41813 1.42227 1.42595 1.43824 1.45153 1.45947 1.46261 1.46669 1.48390 1.49217 1.50692 1.52750 1.55171 1.56891 1.59438 1.61297 1.62109 1.66854 1.69222 1.70702 1.72844 1.74040 1.74638 1.75715 1.76591 1.77833 1.78444 1.79234 1.80317 1.80711 1.81002 1.81418 1.81572 1.82994 1.83899 1.84418 1.85634 1.87883 1.88404 1.88742 1.89368 1.90119 1.91215 1.92775 1.93485 1.94310 1.94771 1.94896 1.95704 1.96207 1.96325 1.96483 1.96812 1.97282 1.98122 1.98468 1.98637 1.98863 1.99878 2.00858 2.01671 2.02458 2.03946 2.06887 2.07179 2.08632 2.09730 2.10586 2.11301 2.11929 2.12448 2.13365 2.16404 2.16648 2.17380 2.17542 2.18905 2.23797 2.25733 2.28194 2.29117 2.29214 2.29425 2.30198 2.30531 2.30721 2.32223 2.33012 2.33513 2.34946 2.36312 2.36459 2.36891 2.37159 2.37904 2.38013 2.38390 2.38601 2.39026 2.40143 2.40681 2.42482 2.43778 2.44067 2.44360 2.44893 2.45415 2.46500 2.47333 2.47837 2.48639 2.49116 2.49710 2.50056 2.50849 2.51726 2.52713 2.52808 2.53792 2.54080 2.56732 2.57028 2.58735 2.59008 2.59915 2.60417 2.61553 2.63047 2.63611 2.65080 2.66826 2.66976 2.67118 2.67440 2.69436 2.70162 2.71990 2.72773 2.73391 2.73579 2.73613 2.75458 2.75516 2.76834 2.78188 2.82634 2.84658 2.84748 2.88473 2.92097 2.93974 2.97070 2.97885 3.02169 3.04470 3.04540 3.05447 3.05991 3.11715 3.13796 3.17505 3.19698 3.22029 3.22353 3.23520 3.24230 3.24282 3.24408 3.25216 3.26004 3.28293 3.29875 3.31859 3.32143 3.33684 3.37194 3.41310 3.41351 3.41960 3.49714 3.53276 3.54093 3.80914 3.89118 3.91784 3.92025 5.21799 5.22217 5.22527 5.23037 5.23257 5.23675 5.25051 10.22796 -19.13361 -19.12667 -14.36782 -14.36579 -14.36562 -14.36556 -10.30769 -10.25325 -10.25012 -10.24461 -10.23725 -10.23455 -10.23452 -10.23336 -10.23325 -10.21639 -10.21384 -10.21208 -10.21181 -10.21114 -10.20920 -10.20787 -10.20466 -10.20206 -10.20205 -10.20146 -10.20145 -3.02071 -1.93740 -1.93547 -1.93524 -1.05860 -0.98290 -0.97002 -0.96018 -0.95846 -0.95521 -0.82101 -0.81388 -0.81286 -0.81171 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0.25940 0.26197 0.26868 0.27231 0.27789 0.28393 0.28761 0.29091 0.29690 0.29850 0.30344 0.30514 0.30900 0.31062 0.31465 0.32072 0.32768 0.33077 0.33973 0.34344 0.36250 0.38034 0.38094 0.38499 0.40320 0.43809 0.46185 0.47608 0.49845 0.50153 0.50673 0.51145 0.51291 0.52919 0.53840 0.54028 0.54572 0.55919 0.56211 0.57276 0.57401 0.57413 0.58223 0.58951 0.59413 0.59585 0.59774 0.60126 0.60452 0.60599 0.60915 0.61793 0.61876 0.62117 0.63614 0.64364 0.65559 0.65922 0.66489 0.67014 0.68119 0.68170 0.68332 0.70078 0.70254 0.72885 0.73457 0.74121 0.74277 0.74881 0.75538 0.77227 0.77993 0.79072 0.79504 0.79746 0.80104 0.81129 0.81395 0.81588 0.81845 0.81954 0.82017 0.82310 0.82681 0.83118 0.83407 0.83769 0.84686 0.85516 0.86516 0.87561 0.88057 0.88401 0.89092 0.89760 0.90702 0.91091 0.92021 0.93804 0.94394 0.95291 0.96435 0.96974 0.97297 0.97822 0.99019 0.99584 1.00650 1.01117 1.01403 1.01987 1.02883 1.04208 1.04805 1.05429 1.06446 1.07431 1.07831 1.08397 1.09640 1.10444 1.11141 1.12509 1.13502 1.13810 1.15662 1.16139 1.16864 1.17856 1.18006 1.18673 1.19018 1.19669 1.20804 1.21848 1.21937 1.23330 1.23445 1.23771 1.24121 1.24902 1.25800 1.25999 1.27397 1.27607 1.27966 1.28953 1.31204 1.31374 1.32774 1.32865 1.33942 1.35293 1.35518 1.36243 1.37690 1.37807 1.38545 1.39095 1.39130 1.39561 1.39940 1.40609 1.40787 1.41879 1.42265 1.42825 1.43985 1.45262 1.46061 1.46326 1.46794 1.48555 1.49437 1.50881 1.52822 1.55280 1.57251 1.59779 1.61747 1.62503 1.67115 1.69275 1.70784 1.72971 1.74119 1.74754 1.75885 1.76670 1.77898 1.78561 1.79320 1.80351 1.80765 1.81059 1.81505 1.81668 1.83110 1.84058 1.84589 1.85809 1.87940 1.88472 1.88861 1.89479 1.90345 1.91361 1.92891 1.93595 1.94356 1.94813 1.94965 1.95728 1.96291 1.96365 1.96539 1.96889 1.97335 1.98143 1.98479 1.98649 1.98939 2.00058 2.00926 2.01763 2.02891 2.04186 2.07002 2.07239 2.08696 2.09793 2.10654 2.11364 2.12006 2.12498 2.13486 2.16449 2.16713 2.17454 2.17646 2.19020 2.23830 2.25776 2.28228 2.29154 2.29251 2.29487 2.30238 2.30554 2.30744 2.32259 2.33049 2.33580 2.34992 2.36358 2.36484 2.36901 2.37171 2.37912 2.38026 2.38399 2.38660 2.39051 2.40159 2.40699 2.42522 2.43783 2.44075 2.44394 2.44921 2.45471 2.46538 2.47366 2.47887 2.48666 2.49144 2.49757 2.50088 2.50899 2.51743 2.52742 2.52830 2.53822 2.54102 2.56749 2.57044 2.58751 2.59027 2.60026 2.60462 2.61617 2.63122 2.63672 2.65123 2.66866 2.67019 2.67175 2.67529 2.69452 2.70225 2.72015 2.72795 2.73411 2.73607 2.73639 2.75503 2.75556 2.76884 2.78240 2.82691 2.84686 2.84769 2.88513 2.92137 2.94055 2.97106 2.97937 3.02231 3.04534 3.04600 3.05476 3.06028 3.11749 3.13832 3.17555 3.19742 3.22061 3.22383 3.23532 3.24242 3.24300 3.24420 3.25225 3.26015 3.28313 3.29899 3.31870 3.32155 3.33704 3.37220 3.41322 3.41364 3.41980 3.49728 3.53289 3.54109 3.80928 3.89138 3.91799 3.92046 5.42048 5.42389 5.42643 5.43139 5.43287 5.43705 5.45002 10.15650 6-A. 3.0550 14.9379 9.2657 17.8417 -78.3978 -163.5207 -150.1515 -14.5579 -10.7467 -26.9038 52.2922 -32.8307 -19.4615 -14.5579 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N140 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_31a_24_VAC/Mn_31a_24_VAC.com auto generated 1 6 Version=ES64L-G09RevE.01 State=6-A HF=-1283.9477585 S2=8.752923 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