Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 123 C1[X(C19H14MnN6O3)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 415.17974899999984 1 5 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;24,31,25,35,30,32,27,28,26,34,29,33;1;42/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:43MnO1C3OC3C3C3C3C3C3C3C3C3C3N2NHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s1s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;s1;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408744/Gau-52945.inp" -scrdir="/localscratch/408744/" chk=Mn_32a_34_OH_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_32a_34_OH/Mn_32a_34_OH.com auto gene 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 55 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 16 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 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 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 0 0 2 0 0 2 0 0 0 2 2 0 1 1 1 1 1 1 0 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 (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= 14878 NPrTT= 82776 LenC2= 12609 LenP2D= 40309. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 527 RedAO= T EigKep= 1.24D-04 NBF= 527 NBsUse= 527 1.00D-06 EigRej= -1.00D+00 NBFU= 527 (5D, 7F) 17 18 19 20 21 22 23 36 37 38 39 40 41 43 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 24 25 27 28 30 31 32 35 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 42 6-31+g(d) 15 16 26 29 33 34 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 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 7 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 7 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 406 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 43 43 43 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 0 415.17974899999984 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;24,31,25,35,30,32,27,28,26,34,29,33;1;42/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:43MnO1C3OC3C3C3C3C3C3C3C3C3C3N2NHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s1s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;s1;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.188456 0.000000 2.967820 1.251339 0.000000 2.151812 2.257945 1.288503 0.000000 2.968887 2.390198 1.513895 2.369001 0.000000 4.308058 2.904292 2.565667 3.667059 1.392488 0.000000 4.864082 4.294293 3.817905 4.757451 2.392730 1.397290 0.000000 4.368463 5.047943 4.259302 4.884377 2.750092 2.417300 1.394398 0.000000 3.052776 4.724036 3.681648 3.966740 2.348146 2.773506 2.409928 1.401466 0.000000 3.137599 5.935671 4.778001 4.716581 3.656515 4.250635 3.805621 2.555026 1.481464 0.000000 4.496299 7.218317 6.104299 6.108533 4.870482 5.210789 4.439877 3.049850 2.534942 1.397978 0.000000 5.094796 8.334376 7.159138 6.965310 6.057578 6.536831 5.828456 4.441883 3.792096 2.405609 1.395350 0.000000 4.608509 8.340207 7.106795 6.665684 6.246216 6.988433 6.529073 5.206992 4.232314 2.753634 2.407683 1.394637 0.000000 3.290493 7.219293 5.969832 5.397836 5.305547 6.246689 6.051002 4.870262 3.643806 2.326908 2.742644 2.396957 1.394779 0.000000 2.318207 5.956780 4.716700 4.291615 3.969332 4.912724 4.797349 3.715746 2.394049 1.354646 2.402535 2.782365 2.399726 1.342359 0.000000 2.115881 3.546184 2.408251 2.624063 1.344854 2.387487 2.753294 2.380809 1.347494 2.389766 3.697230 4.791148 4.906724 3.969853 2.629978 0.000000 5.107674 2.639964 2.797017 4.053953 2.149589 1.083058 2.173403 3.410756 3.855983 5.331482 6.284351 7.617457 8.064091 7.287313 5.947537 3.360659 0.000000 5.948002 4.996345 4.714851 5.747143 3.383297 2.157665 1.084583 2.150134 3.395030 4.697587 5.119005 6.512046 7.350996 6.996287 5.786907 3.837858 2.515597 0.000000 5.216020 6.118448 5.341107 5.929227 3.832800 3.400027 2.153003 1.082769 2.165027 2.814620 2.775940 4.135291 5.143007 5.099760 4.135524 3.362928 4.312339 2.477705 0.000000 5.284073 7.478397 6.464175 6.666830 5.089334 5.136117 4.123018 2.761893 2.784081 2.163004 1.083176 2.155223 3.393485 3.825654 3.380944 4.102296 6.163284 4.601652 2.129598 0.000000 6.178461 9.320127 8.168652 8.026721 7.001301 7.357071 6.510486 5.118109 4.681982 3.392611 2.153515 1.084710 2.160005 3.389633 3.867066 5.777489 8.425866 7.072267 4.610122 2.484237 0.000000 5.439942 9.321942 8.078461 7.546605 7.287443 8.064797 7.610586 6.281242 5.314074 3.836747 3.402531 2.168658 1.083821 2.151487 3.368832 5.943691 9.138160 8.420809 6.170668 4.308143 2.515883 0.000000 3.312662 7.459497 6.214951 5.438406 5.798123 6.885027 6.861478 5.772372 4.462034 3.290371 3.826940 3.392031 2.163951 1.084965 2.068319 4.518726 7.879356 7.855175 6.100506 4.909674 4.305827 2.494956 0.000000 4.368602 7.925219 6.913691 5.709831 7.298496 8.652097 9.161244 8.457138 7.066426 6.420542 7.334675 7.088427 5.858263 4.731660 5.083500 6.437211 9.393831 10.237889 9.093992 8.382452 7.999749 5.935315 3.736998 0.000000 3.075540 6.689172 5.641450 4.493267 5.969330 7.311363 7.833908 7.180732 5.807204 5.297090 6.331969 6.293507 5.214603 3.946654 4.011369 5.126377 8.056107 8.907532 7.865076 7.335910 7.279973 5.527419 3.134379 1.389885 0.000000 2.098684 5.857774 4.752723 3.606115 5.037328 6.395186 6.928988 6.299451 4.914509 4.498486 5.631386 5.741125 4.773498 3.407282 3.234255 4.178426 7.156972 8.012770 7.024764 6.609199 6.778380 5.247703 2.755053 2.372015 1.344784 0.000000 2.958502 6.460353 5.394882 4.246890 5.700011 7.032256 7.541998 6.886843 5.521579 5.027000 6.057549 6.050621 5.020098 3.765874 3.782395 4.850589 7.784747 8.612969 7.570524 7.044874 7.037511 5.375445 3.041440 2.689313 2.316245 1.351557 0.000000 2.954499 5.944148 4.912997 3.940030 5.130205 6.367866 6.859056 6.274732 5.017088 4.696060 5.731537 5.903433 5.107893 3.943667 3.698262 4.368289 7.096022 7.888829 6.965884 6.611795 6.878774 5.608610 3.558700 4.169854 3.635475 2.387454 1.482289 0.000000 2.093711 4.814059 3.732546 2.947893 3.809234 5.018941 5.529734 5.033487 3.829811 3.795475 4.969559 5.438772 4.911245 3.724838 3.039104 3.096293 5.760326 6.558931 5.800449 5.742865 6.458313 5.638493 3.673508 4.858948 3.964726 2.621799 2.394437 1.354435 0.000000 3.080944 4.686933 3.766508 3.361797 3.704867 4.670267 5.140410 4.793446 3.860428 4.091442 5.154007 5.789882 5.526737 4.541577 3.741068 3.246757 5.333148 6.071329 5.538667 5.736318 6.732388 6.314819 4.706898 6.189218 5.307612 3.966160 3.638475 2.314191 1.346270 0.000000 4.372914 5.762515 4.989783 4.582063 4.995368 5.830250 6.236266 5.896363 5.075569 5.177034 6.051188 6.537071 6.241183 5.396030 4.826026 4.599447 6.411440 7.075619 6.531734 6.601993 7.382961 6.900197 5.482669 6.851437 6.187411 4.856544 4.169569 2.688785 2.376677 1.389272 0.000000 4.798698 6.741342 5.920722 5.256284 6.060837 7.034603 7.449833 6.985055 6.007676 5.839937 6.664365 6.890743 6.344648 5.490831 5.219517 5.520193 7.650504 8.339243 7.585210 7.353919 7.718954 6.817558 5.335880 6.294047 5.900412 4.661920 3.649577 2.276295 2.713401 2.374722 1.392634 0.000000 4.250957 6.837654 5.909344 5.012475 6.138406 7.283126 7.737739 7.168519 6.006245 5.657366 6.543630 6.620078 5.838759 4.860239 4.763975 5.449706 7.964484 8.714060 7.795599 7.378791 7.502100 6.218098 4.473882 5.004054 4.743341 3.606619 2.434475 1.329789 2.381907 2.751507 2.399495 1.344743 0.000000 4.253877 7.685468 6.666527 5.477166 7.027462 8.361041 8.854852 8.153607 6.782371 6.155121 7.056068 6.840116 5.663280 4.559349 4.869063 6.169785 9.105151 9.922713 8.785291 8.081521 7.747276 5.782329 3.652764 2.403610 2.756401 2.378568 1.329527 2.439164 3.615553 4.746949 5.004682 4.156729 2.813512 0.000000 4.795457 8.324637 7.314136 6.083279 7.711899 9.071484 9.571238 8.844097 7.445172 6.751539 7.619706 7.303427 6.031786 4.964081 5.404838 6.836086 9.818200 10.650783 9.463674 8.679647 8.184691 6.030278 3.932306 1.393571 2.375281 2.705685 2.273641 3.651215 4.666402 5.901883 6.293746 5.498493 4.156976 1.345560 0.000000 5.233954 8.689056 7.714728 6.529498 8.113816 9.450516 9.952278 9.243138 7.870935 7.198092 8.052998 7.738312 6.489556 5.460555 5.884878 7.268511 10.178969 11.017966 9.855855 9.097124 8.600434 6.471828 4.469009 1.082628 2.158918 3.356644 3.771896 5.252431 5.909308 7.246758 7.933008 7.366384 6.065851 3.383396 2.167723 0.000000 3.123602 6.511066 5.499117 4.459367 5.788137 7.075964 7.594582 6.987413 5.676171 5.259385 6.300759 6.351966 5.387322 4.161062 4.092097 5.003738 7.798352 8.641949 7.674887 7.250247 7.332409 5.769335 3.517541 2.182667 1.084023 2.068061 3.280496 4.455412 4.514181 5.815061 6.847258 6.728937 5.656203 3.838482 3.387889 2.546260 0.000000 3.153884 4.014209 3.149626 3.117773 2.868291 3.673217 4.155155 3.973600 3.243133 3.829117 4.912121 5.780372 5.748406 4.828164 3.801734 2.630141 4.318984 5.052115 4.780424 5.331859 6.706895 6.650854 5.178956 6.866838 5.835289 4.536617 4.472603 3.285689 2.078616 1.082590 2.167887 3.378371 3.833172 5.671235 6.744255 7.888207 6.172130 0.000000 5.237087 6.037813 5.414493 5.224719 5.342636 5.958862 6.307785 6.091008 5.492604 5.734783 6.506137 7.078540 6.950486 6.223773 5.596043 5.112339 6.444707 7.025609 6.671602 6.909861 7.849781 7.635241 6.419041 7.932576 7.244016 5.906369 5.251914 3.771264 3.358909 2.156175 1.082512 2.168233 3.380895 6.066583 7.366195 9.013773 7.866473 2.521125 0.000000 5.879567 7.663867 6.914502 6.277218 7.068486 7.978517 8.363160 7.909253 6.995286 6.793602 7.514836 7.662464 7.118698 6.374150 6.206021 6.563556 8.555168 9.203931 8.455226 8.171447 8.414422 7.499357 6.193155 7.051258 6.801957 5.620479 4.500576 3.245808 3.797438 3.374836 2.164085 1.084692 2.068170 4.770753 6.108769 8.100840 7.685350 4.306721 2.526205 0.000000 5.876394 9.346402 8.362079 7.119189 8.784414 10.143226 10.633489 9.882306 8.484568 7.731396 8.522704 8.095390 6.773852 5.825276 6.386394 7.905665 10.885724 11.710803 10.472070 9.592690 8.912813 6.630524 4.765262 2.163752 3.374863 3.789771 3.243237 4.504349 5.626735 6.804691 7.052658 6.110746 4.773924 2.067702 1.084713 2.523083 4.318783 7.700250 8.102736 6.575019 0.000000 1.811272 4.616161 3.556266 2.946578 3.543691 4.718076 5.235533 4.790248 3.632952 3.721286 4.947393 5.512935 5.057798 3.858105 3.044391 2.878118 5.452925 6.252959 5.580306 5.679207 6.543496 5.837054 3.863168 4.453666 3.075009 2.861992 4.129818 4.580793 3.893596 4.866967 6.180842 6.578122 5.909149 5.237292 5.341466 5.013091 2.487612 4.787174 7.019408 7.651943 6.397077 0.000000 2.347457 5.290413 4.210332 3.765604 3.869772 4.887553 5.152723 4.525190 3.411351 3.285193 4.351549 4.860400 4.482005 3.444345 2.727573 3.020619 5.715565 6.128255 5.171797 5.074542 5.841385 5.262392 3.600271 4.774642 3.456307 3.343913 4.581529 5.041472 4.356596 5.290491 6.600425 7.011953 6.353019 5.644514 5.698278 5.263799 2.812427 5.172088 7.418046 8.078904 6.728006 0.974446 0.000000 C19H14MnN6O3(1+,5) 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 0 415.17974899999984 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;24,31,25,35,30,32,27,28,26,34,29,33;1;42/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:43MnO1C3OC3C3C3C3C3C3C3C3C3C3N2NHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s1s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;s1;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2243806 0.1513219 0.1311366 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= 552 553 556 556 556 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1390.62650628114 -1390.63325047960 -0.006744198460 -1390.63009433352 0.003156146082 -1390.63411005969 -0.004015726176 -1390.63427165090 -0.000161591208 -1390.63427987758 -0.000008226680 -1390.63428082420 -0.000000946623 -1390.63428134599 -0.000000521792 -1390.63428149082 -0.000000144824 -1390.63428153237 -0.000000041548 -1390.63428154369 -0.000000011321 -1390.63428154497 -0.000000001285 -1390.63428154542 -0.000000000443 -1390.63428154551 -0.000000000090 -1390.63428154552 -0.000000000009 -1390.63428155 15 6.0480 1.333285446327e+03 -9.205870389502e+03 3.481507098082e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 973287 IEndB= 973287 NGot= 13421772800 MDV= 13421117898 LenX= 13421117898 LenY= 13420803738 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. 6.0480 alpha 98 99 100 101 102 103 104 105 106 107 108 109 110 111 O O O O O O O O O V V V V V -0.306749 -0.301916 -0.299189 -0.295188 -0.293276 -0.290877 -0.287473 -0.260516 -0.252205 -0.122592 -0.104715 -0.084085 -0.080644 -0.071412 1.504003 2.351452 2.515417 2.038181 1.816372 2.947473 2.610684 1.272667 3.977848 5.353962 1.666554 1.666610 1.609660 1.652943 beta 98 99 100 101 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V V V V V -0.299095 -0.294268 -0.293551 -0.282820 -0.260442 -0.115197 -0.097669 -0.088287 -0.083639 -0.072335 -0.064252 -0.060305 -0.057551 -0.040484 2.081569 1.508172 2.054830 2.384622 1.270627 2.305692 2.955903 2.367749 3.285552 2.343754 3.209522 3.509079 4.012858 4.604380 1.333285446327D+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 Mn O C O C C C C C C C C C C N N H H H H H H H C C N C C N C C C N N C H H H H H H O H 55 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 1 0.00002 0.00359 -0.00173 0.07206 -0.00174 -0.00125 0.00147 -0.00037 -0.00194 -0.00351 0.00134 0.00009 0.00257 0.00009 0.09321 0.03170 0.00032 -0.00016 0.00016 0.00031 -0.00002 0.00025 0.00072 -0.00114 0.00134 -0.00206 0.00192 0.00225 -0.03280 0.00307 -0.00104 0.00121 -0.00075 -0.00082 0.00153 0.00028 -0.00043 -0.00060 0.00010 -0.00026 -0.00028 0.02310 0.00665 0.00511 -0.54473 -0.48557 -10.92032 -0.48903 -0.35159 0.41382 -0.10522 -0.54466 -0.98738 0.37749 0.02539 0.72109 0.02629 7.52888 2.56029 0.35463 -0.17417 0.17671 0.34507 -0.02535 0.28340 0.80034 -0.32080 0.37745 -0.16652 0.53894 0.63200 -2.64976 0.86420 -0.29273 0.34011 -0.06093 -0.06594 0.43103 0.31685 -0.48354 -0.66912 0.10783 -0.28738 -0.31412 -3.50026 7.43324 0.00182 -0.19437 -0.17326 -3.89664 -0.17450 -0.12546 0.14766 -0.03754 -0.19435 -0.35232 0.13470 0.00906 0.25730 0.00938 2.68649 0.91357 0.12654 -0.06215 0.06306 0.12313 -0.00905 0.10112 0.28558 -0.11447 0.13468 -0.05942 0.19231 0.22551 -0.94550 0.30837 -0.10445 0.12136 -0.02174 -0.02353 0.15380 0.11306 -0.17254 -0.23876 0.03848 -0.10254 -0.11209 -1.24898 2.65236 0.00170 -0.18170 -0.16197 -3.64263 -0.16312 -0.11728 0.13804 -0.03510 -0.18168 -0.32935 0.12592 0.00847 0.24053 0.00877 2.51137 0.85402 0.11829 -0.05810 0.05894 0.11510 -0.00846 0.09453 0.26696 -0.10701 0.12590 -0.05555 0.17977 0.21081 -0.88386 0.28827 -0.09765 0.11345 -0.02033 -0.02199 0.14378 0.10569 -0.16129 -0.22319 0.03597 -0.09586 -0.10478 -1.16756 2.47946 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 0.040213 0.019334 0.023681 -0.116663 0.029813 0.013399 0.007161 0.009984 0.013681 0.005328 -0.004523 -0.004125 -0.008013 -0.010427 -0.102997 0.130526 0.007425 0.005507 0.004443 -0.000167 -0.002322 -0.002844 -0.001282 0.012782 0.017055 0.094112 0.029367 -0.001626 -0.017767 -0.023124 -0.004224 -0.008260 -0.004341 0.013287 0.004932 0.005872 0.008690 -0.010319 -0.003903 -0.001943 0.006400 0.447120 -0.030181 1.274009 -0.011278 0.007374 0.240668 -0.011419 -0.005162 -0.007006 -0.002999 -0.001345 0.012930 0.008301 0.008075 0.013192 0.028486 0.172682 -0.064988 -0.003015 -0.003012 -0.001168 0.003105 0.004240 0.006184 0.016670 -0.010608 -0.007658 -0.055085 -0.008305 -0.008565 -0.031011 -0.005909 -0.008398 0.004999 -0.005469 -0.007566 0.006014 -0.003803 -0.016813 -0.013865 -0.003166 -0.002467 -0.002810 -0.005153 0.004367 -1.314221 -0.008056 -0.031055 -0.124005 -0.018394 -0.008238 -0.000155 -0.006985 -0.012336 -0.018258 -0.003778 -0.003950 -0.005179 -0.018060 -0.069685 -0.065538 -0.004410 -0.002495 -0.003275 -0.002938 -0.001918 -0.003340 -0.015388 -0.002174 -0.009398 -0.039028 -0.021062 0.010191 0.048778 0.029033 0.012621 0.003261 0.009810 -0.005721 -0.010946 -0.002069 0.008123 0.024185 0.007069 0.004409 -0.003589 -0.441967 0.025814 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 -0.097000 -0.008622 -0.028529 -0.131211 -0.018452 -0.004314 0.002091 0.006281 0.020803 0.021571 0.007709 0.002060 -0.001285 -0.016565 0.053107 0.028477 -0.003654 0.000911 0.004864 0.005163 0.001185 -0.002915 -0.021433 -0.003125 -0.006696 -0.011527 0.002142 0.005782 0.000387 0.000932 -0.000518 0.002825 0.000762 -0.001858 0.000484 -0.001623 -0.007041 -0.005318 -0.000058 0.000786 -0.000712 -0.106689 0.015935 0.331374 0.001859 0.002362 -0.016985 0.010017 0.004341 0.001688 0.005642 0.015216 0.011620 0.002671 0.000837 -0.000607 -0.003017 0.014057 0.044356 0.001466 0.001860 0.002946 0.002237 0.000411 -0.000679 -0.003880 0.005957 0.023214 0.022450 -0.017836 -0.030074 -0.007387 0.002786 -0.000500 -0.005083 -0.003545 0.001021 0.000274 0.004230 0.026152 0.017669 0.000147 -0.003461 -0.000170 -0.003510 -0.023566 0.765528 -0.008301 -0.001525 0.046890 -0.001564 0.000328 -0.001758 0.002755 0.010699 0.015941 0.006148 0.004192 0.005570 0.012449 0.087932 0.008606 -0.000318 0.000132 0.001735 0.003094 0.002249 0.002532 0.006432 -0.002427 -0.001748 -0.004711 0.004349 -0.002286 -0.021151 -0.009410 -0.005653 0.001112 -0.003802 -0.000679 0.003651 -0.000713 -0.007248 -0.012428 -0.002849 -0.001484 0.000180 0.025826 -0.058669 -0.2064 -0.2586 0.9437 0.9785 -0.0503 0.2002 -0.0043 0.9647 0.2634 -1.5965 0.113 1.4835 -210.646 14.91 195.736 -75.164 5.32 69.844 -70.264 4.973 65.291 1 Mn 55 0.1516 0.7988 0.5821 -0.2705 -0.5329 0.8018 0.9507 -0.279 0.1353 -0.019 -0.0032 0.0221 1.372 0.229 -1.601 0.49 0.082 -0.571 0.458 0.076 -0.534 2 O 17 -0.0365 0.0125 0.9993 0.6017 0.7987 0.012 0.7979 -0.6017 0.0367 -0.0312 -0.0141 0.0453 -4.181 -1.898 6.079 -1.492 -0.677 2.169 -1.395 -0.633 2.028 3 C 13 0.9508 0.3056 0.0509 -0.0115 -0.1295 0.9915 -0.3096 0.9433 0.1196 -0.1597 -0.1299 0.2897 11.559 9.402 -20.961 4.125 3.355 -7.479 3.856 3.136 -6.992 4 O 17 -0.33 -0.4759 0.8152 0.2002 0.8087 0.5531 0.9225 -0.3457 0.1716 -0.0215 -0.0171 0.0386 -2.89 -2.289 5.179 -1.031 -0.817 1.848 -0.964 -0.763 1.727 5 C 13 -0.2332 -0.3057 0.9232 0.1328 0.9304 0.3416 0.9633 -0.2023 0.1763 -0.0094 -0.0057 0.0151 -1.267 -0.759 2.026 -0.452 -0.271 0.723 -0.423 -0.253 0.676 6 C 13 -0.1616 0.9536 0.254 -0.1449 -0.2775 0.9497 0.9762 0.1167 0.183 -0.0078 1.0E-4 0.0077 -1.051 0.014 1.037 -0.375 0.005 0.37 -0.35 0.005 0.346 7 C 13 -0.2115 -0.2203 0.9522 -0.4102 0.9043 0.1181 0.8871 0.3656 0.2816 -0.0089 -0.0055 0.0144 -1.191 -0.736 1.928 -0.425 -0.263 0.688 -0.397 -0.246 0.643 8 C 13 -0.2945 -0.211 0.9321 -0.5757 0.8177 0.0032 0.7628 0.5356 0.3623 -0.0196 -0.016 0.0355 -2.626 -2.14 4.766 -0.937 -0.764 1.701 -0.876 -0.714 1.59 9 C 13 -0.1335 -0.3164 0.9392 0.7889 -0.6076 -0.0926 0.5999 0.7285 0.3308 -0.0253 -0.0126 0.0379 -3.392 -1.697 5.09 -1.211 -0.606 1.816 -1.132 -0.566 1.698 10 C 13 0.8888 -0.4496 0.0891 -0.2314 -0.2724 0.934 0.3957 0.8507 0.3461 -0.0082 -0.0062 0.0144 -1.094 -0.836 1.931 -0.391 -0.298 0.689 -0.365 -0.279 0.644 11 C 13 -0.2096 -0.2628 0.9418 0.965 -0.211 0.1558 0.1578 0.9415 0.2978 -0.0053 -0.0044 0.0097 -0.712 -0.596 1.308 -0.254 -0.213 0.467 -0.237 -0.199 0.436 12 C 13 0.984 0.0129 0.1777 -0.1673 -0.2759 0.9465 -0.0612 0.9611 0.2694 -0.0081 -0.0067 0.0148 -1.092 -0.898 1.991 -0.39 -0.321 0.71 -0.364 -0.3 0.664 13 C 13 -0.1912 -0.297 0.9355 0.9241 0.2669 0.2736 -0.331 0.9168 0.2234 -0.0214 -0.0161 0.0375 -2.871 -2.161 5.032 -1.024 -0.771 1.796 -0.958 -0.721 1.679 14 C 13 0.9661 -0.2207 0.1339 -0.1923 -0.2692 0.9437 0.1722 0.9375 0.3025 -0.1132 -0.0976 0.2108 -4.365 -3.765 8.131 -1.558 -1.344 2.901 -1.456 -1.256 2.712 15 N 14 -0.1546 -0.3296 0.9314 -0.2 0.9337 0.2972 0.9675 0.1403 0.2103 -0.0759 -0.0683 0.1443 -2.929 -2.636 5.565 -1.045 -0.941 1.986 -0.977 -0.879 1.856 16 N 14 -0.1894 -0.2425 0.9515 0.2557 0.9234 0.2862 0.948 -0.2975 0.1128 -0.0046 -0.0041 0.0087 -2.466 -2.201 4.667 -0.88 -0.785 1.665 -0.822 -0.734 1.557 17 H 1 -0.1578 0.9507 0.267 -0.1764 -0.2932 0.9396 0.9716 0.1012 0.214 -0.0031 -0.0029 0.006 -1.668 -1.54 3.208 -0.595 -0.549 1.145 -0.556 -0.514 1.07 18 H 1 -0.2008 -0.2179 0.9551 -0.5205 0.8497 0.0844 0.8299 0.4801 0.284 -0.0043 -0.004 0.0083 -2.289 -2.121 4.41 -0.817 -0.757 1.574 -0.763 -0.708 1.471 19 H 1 -0.1328 -0.3037 0.9435 0.819 -0.5698 -0.0681 0.5583 0.7636 0.3244 -0.0042 -0.0039 0.0082 -2.267 -2.105 4.372 -0.809 -0.751 1.56 -0.756 -0.702 1.458 20 H 1 -0.1781 -0.2773 0.9441 0.9701 -0.2102 0.1213 0.1648 0.9375 0.3064 -0.0027 -0.0025 0.0052 -1.417 -1.349 2.765 -0.506 -0.481 0.987 -0.473 -0.45 0.922 21 H 1 -0.1504 -0.2794 0.9483 0.9499 0.2248 0.2169 -0.2738 0.9335 0.2316 -0.004 -0.0037 0.0077 -2.123 -1.968 4.091 -0.758 -0.702 1.46 -0.708 -0.657 1.365 22 H 1 -0.1503 -0.2796 0.9483 0.824 0.4945 0.2765 -0.5463 0.823 0.156 -0.0167 -0.0154 0.0321 -8.894 -8.242 17.136 -3.174 -2.941 6.115 -2.967 -2.749 5.716 23 H 1 0.0746 0.975 0.2091 -0.3569 -0.1697 0.9186 0.9312 -0.1431 0.3353 -0.0114 -0.004 0.0154 -1.525 -0.542 2.068 -0.544 -0.193 0.738 -0.509 -0.181 0.69 24 C 13 -0.5119 -0.1256 0.8498 0.0806 0.9779 0.1931 0.8552 -0.1674 0.4905 -0.0231 -0.0086 0.0317 -3.103 -1.148 4.251 -1.107 -0.41 1.517 -1.035 -0.383 1.418 25 C 13 0.0441 0.9776 0.2058 -0.1755 -0.1952 0.9649 0.9835 -0.0787 0.1629 -0.0566 -0.0422 0.0988 -2.183 -1.626 3.809 -0.779 -0.58 1.359 -0.728 -0.542 1.27 26 N 14 0.2969 -0.2376 0.9249 0.0561 0.9712 0.2315 0.9533 0.0168 -0.3017 -0.0279 -0.0071 0.0351 -3.745 -0.959 4.703 -1.336 -0.342 1.678 -1.249 -0.32 1.569 27 C 13 0.7707 -0.1666 0.615 0.0517 0.9784 0.2003 -0.6351 -0.1226 0.7626 -0.0269 -0.0087 0.0356 -3.606 -1.171 4.778 -1.287 -0.418 1.705 -1.203 -0.391 1.594 28 C 13 0.0778 0.966 0.2467 0.992 -0.0997 0.0777 -0.0997 -0.2386 0.966 -0.0364 -0.0184 0.0548 -1.403 -0.709 2.112 -0.501 -0.253 0.754 -0.468 -0.237 0.705 29 N 14 0.9936 -0.09 -0.0689 0.1039 0.966 0.2369 0.0453 -0.2425 0.9691 -0.0234 -0.0081 0.0315 -3.14 -1.089 4.229 -1.121 -0.389 1.509 -1.047 -0.363 1.411 30 C 13 0.1096 0.9635 0.2444 0.9938 -0.1111 -0.0078 -0.0196 -0.2437 0.9696 -0.0099 -0.0042 0.0141 -1.327 -0.559 1.886 -0.474 -0.199 0.673 -0.443 -0.186 0.629 31 C 13 0.9183 -0.1891 0.3477 -0.3699 -0.097 0.924 0.141 0.9772 0.159 -0.0108 0.0052 0.0056 -1.445 0.695 0.75 -0.516 0.248 0.268 -0.482 0.232 0.25 32 C 13 0.0556 0.9692 0.24 0.9733 -0.1062 0.2035 -0.2227 -0.2223 0.9492 -0.0064 -0.0052 0.0115 -0.246 -0.199 0.445 -0.088 -0.071 0.159 -0.082 -0.066 0.148 33 N 14 0.0714 0.9611 0.267 -0.0776 -0.2615 0.9621 0.9944 -0.0895 0.0559 -0.0079 -0.0056 0.0135 -0.304 -0.217 0.521 -0.109 -0.077 0.186 -0.102 -0.072 0.174 34 N 14 -0.0103 -0.2016 0.9794 0.9658 -0.2557 -0.0425 0.259 0.9455 0.1973 -0.0117 0.0048 0.0069 -1.57 0.643 0.927 -0.56 0.229 0.331 -0.524 0.215 0.309 35 C 13 0.1137 0.9872 0.1115 -0.4045 -0.0565 0.9128 0.9074 -0.1489 0.3929 -0.0041 -0.0039 0.008 -2.172 -2.081 4.253 -0.775 -0.742 1.517 -0.725 -0.694 1.419 36 H 1 -0.0036 0.9646 0.2635 0.7161 0.1865 -0.6726 0.698 -0.1863 0.6914 -0.0188 -0.0177 0.0365 -10.013 -9.448 19.462 -3.573 -3.371 6.944 -3.34 -3.152 6.492 37 H 1 0.9034 0.3199 -0.2856 -0.2086 0.9096 0.3592 0.3747 -0.2649 0.8885 -0.0178 -0.0176 0.0353 -9.491 -9.365 18.856 -3.387 -3.342 6.728 -3.166 -3.124 6.29 38 H 1 0.7076 0.6863 0.1683 0.7065 -0.6826 -0.187 0.0134 -0.2512 0.9678 -0.0039 -0.0039 0.0078 -2.094 -2.073 4.167 -0.747 -0.74 1.487 -0.698 -0.692 1.39 39 H 1 0.9141 -0.168 0.3692 0.0812 0.9676 0.2392 -0.3974 -0.1887 0.898 -0.0035 -0.0028 0.0063 -1.859 -1.477 3.336 -0.663 -0.527 1.19 -0.62 -0.493 1.113 40 H 1 0.0014 -0.2135 0.9769 0.0791 0.9739 0.2128 0.9969 -0.0769 -0.0182 -0.0036 -0.0028 0.0065 -1.936 -1.509 3.446 -0.691 -0.539 1.229 -0.646 -0.503 1.149 41 H 1 -0.0032 -0.0596 0.9982 0.2193 0.9739 0.0588 0.9757 -0.2191 -0.0099 -0.4435 -0.0276 0.4711 32.091 1.998 -34.089 11.451 0.713 -12.164 10.704 0.667 -11.371 42 O 17 PT3856.800S 2019-09-20T01:15:15.000+01:00 -19.14854 -19.14819 -19.13551 -14.41055 -14.40783 -14.38920 -14.37738 -14.37716 -14.37651 -10.31761 -10.30826 -10.30754 -10.27347 -10.27128 -10.26586 -10.26548 -10.26538 -10.25798 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N295 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_32a_34_OH/Mn_32a_34_OH.com auto generated 1 5 Version=ES64L-G09RevE.01 State=5-A HF=-1390.6342815 S2=6.04799 S2-1=0. S2A=6.000196 RMSD=8.799e-09 Dipole=-1.3157156,6.7433429,2.6523498 Quadrupole=23.6284948,-21.368727,-2.2597678,17.9969907,25.9001886,-16.1514048 PG=C01 [X(C19H14Mn1N6O3)] 0 -0.05441 -0.426009 -0.849154 0 2.717008 -3.564297 -0.965572 0 2.055609 -2.512777 -0.814882 0 0.777542 -2.408364 -0.94091 0 2.771901 -1.23462 -0.433936 0 4.142337 -1.151972 -0.201347 0 4.671981 0.083226 0.180992 0 3.831929 1.186821 0.324992 0 2.461977 1.037827 0.06977 0 1.457831 2.120864 0.185781 0 1.770739 3.417183 0.605292 0 0.747107 4.360591 0.700999 0 -0.556812 3.988468 0.374912 0 -0.789737 2.678255 -0.042815 0 0.190536 1.76586 -0.135156 0 1.972719 -0.160837 -0.303823 0 4.764911 -2.031022 -0.313982 0 5.734767 0.186736 0.370969 0 4.237215 2.143697 0.629165 0 2.78906 3.688625 0.855514 0 0.969308 5.371057 1.026853 0 -1.380007 4.69069 0.437374 0 -1.786634 2.346364 -0.313357 0 -4.193041 0.137918 -2.129155 0 -2.808534 0.016723 -2.144429 0 -2.142045 -0.293159 -1.018281 0 -2.849431 -0.470247 0.119678 0 -2.0342 -0.810882 1.309866 0 -0.698383 -0.867868 1.093443 0 0.093676 -1.213049 2.125885 0 -0.449764 -1.482958 3.375645 0 -1.832703 -1.381211 3.504323 0 -2.630821 -1.049704 2.474059 0 -4.171244 -0.36868 0.220361 0 -4.835814 -0.064112 -0.909292 0 -4.743837 0.382864 -3.028437 0 -2.20749 0.15851 -3.035355 0 1.158078 -1.271114 1.937 0 0.182173 -1.761372 4.209296 0 -2.325331 -1.572993 4.451474 0 -5.913835 0.019469 -0.822763 0 0.233214 -0.030034 -2.593053 0 0.48413 0.904693 -2.706507