Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 132 C1[X(C21H16N3O5Ru)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 475.3117999999998 0 2 AuxInfo=1/1/N:24,25,23,26,21,20,28,22,27,19;7,6,8,5,9,3,10,13,2,4,11,12;39,38,40,37,41,36;17;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:46RuO1C3OC3C3C3C3C3C3OO1NHHHOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s1;s19;s20;s21;s22;s23;s24;s25;s22s26;s19s27;s20;s21;s23;s24;s25;s26;s28;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408645/Gau-19933.inp" -scrdir="/localscratch/408645/" chk=Ru_3a1_29_OH_LSb3lyp.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/Ru_3a1_29_OH/Ru_3a1_29_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 44 45 46 102 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 16 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 101.9037000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 1 2 0 0 0 0 0 0 0 0 0 1 1 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 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= 16471 NPrTT= 91108 LenC2= 13128 LenP2D= 41845. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 547 RedAO= T EigKep= 3.01D-04 NBF= 547 NBsUse= 547 1.00D-06 EigRej= -1.00D+00 NBFU= 547 (5D, 7F) 14 15 16 18 29 30 31 32 33 34 35 42 43 44 45 46 6-31g(d,p) 3 5 6 7 8 9 10 20 21 22 23 24 25 26 27 28 37 38 39 40 41 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 4 11 12 17 6-31+g(d) 13 19 36 6-31+g(d) 1 44 16 F and up 0 1 2 2 2 554.3796303 155.1066871 48.4976263 14.7701594 5.2077363 -0.05152700 -20.18165360 -105.99669150 -42.21667880 -3.76750240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 66.7118060 77.3503632 18.3571445 11.8404727 8.1179479 2.95783440 25.37487070 536.12623720 -651.20572210 381.38169430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.9937915 13.9399212 15.2118246 10.5460691 7.5539486 4.96515570 23.88615010 464.46313440 -714.44517880 377.55035940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 60.3444595 45.2100305 19.1190074 4.2712090 3.03529880 23.29017230 146.09266200 28.91297700 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 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 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 1 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 1 No pseudopotential on this center. 36 7 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 6 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. 46 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 426 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 46 46 46 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 0 475.3117999999998 AuxInfo=1/1/N:24,25,23,26,21,20,28,22,27,19;7,6,8,5,9,3,10,13,2,4,11,12;39,38,40,37,41,36;17;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:46RuO1C3OC3C3C3C3C3C3OO1NHHHOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s1;s19;s20;s21;s22;s23;s24;s25;s22s26;s19s27;s20;s21;s23;s24;s25;s26;s28;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.145485 0.000000 2.939652 1.243949 0.000000 2.094410 2.254659 1.310895 0.000000 2.934121 2.404418 1.501950 2.363584 0.000000 4.256898 2.998693 2.591500 3.689351 1.394175 0.000000 4.779231 4.384269 3.833437 4.753014 2.401307 1.398577 0.000000 4.252440 5.105129 4.255741 4.842163 2.763529 2.421933 1.399414 0.000000 2.929504 4.728648 3.650442 3.891654 2.351705 2.763643 2.401023 1.392749 0.000000 2.933338 5.894233 4.708284 4.568254 3.650658 4.255019 3.831095 2.587348 1.500731 0.000000 2.093259 5.815191 4.573200 4.073424 3.895697 4.844382 4.751277 3.684046 2.361344 1.306534 0.000000 4.140217 7.049579 5.893833 5.810765 4.727533 5.101543 4.378392 2.991458 2.402386 1.244602 2.250840 0.000000 2.029674 3.527651 2.369620 2.553974 1.346383 2.380516 2.749575 2.379742 1.346569 2.370553 2.557694 3.528085 0.000000 5.081003 2.777772 2.846971 4.113657 2.149382 1.083831 2.172531 3.414928 3.847035 5.335918 5.877315 6.179589 3.355770 0.000000 5.863473 5.104720 4.736800 5.752239 3.388864 2.156829 1.084244 2.156812 3.387868 4.732990 5.748883 5.096197 3.833819 2.510285 0.000000 5.074045 6.183559 5.336566 5.874098 3.846970 3.415197 2.173877 1.083911 2.147440 2.840512 4.104495 2.766462 3.354652 4.330373 2.510793 0.000000 1.976749 5.496303 4.453479 3.242403 4.827068 6.190407 6.754167 6.156860 4.786831 4.369190 3.147675 5.396642 4.005093 6.942296 7.838294 6.888408 0.000000 2.488965 5.829892 4.830622 3.614462 5.248027 6.602315 7.173041 6.577733 5.219443 4.771265 3.552889 5.757862 4.454653 7.335345 8.250741 7.295419 0.973439 0.000000 2.111194 4.745405 3.702824 3.031121 3.691711 4.829533 5.286556 4.786035 3.637329 3.594527 2.925516 4.617347 2.979280 5.588441 6.295080 5.520906 2.893298 2.610873 0.000000 3.095417 4.302078 3.521858 3.136558 3.689331 4.663788 5.288826 5.101095 4.214585 4.551422 4.134150 5.560791 3.440434 5.221094 6.204614 5.907046 3.982142 3.631332 1.375399 0.000000 4.391452 5.390247 4.766147 4.455344 4.894558 5.687540 6.208758 6.026935 5.274570 5.517915 5.159353 6.370419 4.682548 6.169381 7.019142 6.720747 5.037519 4.492031 2.409031 1.372475 0.000000 4.935241 6.686595 5.938135 5.475330 5.932973 6.747901 7.074336 6.652315 5.827644 5.725162 5.284149 6.398433 5.453570 7.348810 7.887762 7.191159 5.264758 4.576133 2.825922 2.420440 1.419666 0.000000 6.352108 7.892744 7.238628 6.828203 7.232417 7.940803 8.213131 7.819003 7.102661 6.975974 6.595844 7.525708 6.808229 8.480872 8.941080 8.275939 6.580006 5.821223 4.244122 3.740942 2.502855 1.418882 0.000000 7.092270 9.102377 8.357063 7.851297 8.273623 9.008611 9.157970 8.600783 7.841212 7.475439 7.048989 7.866579 7.685092 9.632652 9.890155 8.941196 7.105489 6.299162 5.049876 4.842331 3.746343 2.423235 1.380871 0.000000 6.696936 9.317139 8.426964 7.797146 8.264693 9.089317 9.148248 8.403135 7.527140 6.906176 6.382414 7.199984 7.473056 9.834480 9.941385 8.674834 6.526504 5.739742 4.837587 5.025338 4.236072 2.818237 2.437094 1.419546 0.000000 5.422606 8.371400 7.392013 6.696877 7.205418 8.115750 8.185271 7.371763 6.382670 5.680264 5.058119 6.044726 6.313228 8.924630 9.047688 7.683990 5.243567 4.516765 3.710152 4.186986 3.742081 2.469358 2.829595 2.429444 1.378894 0.000000 4.340676 6.977729 6.035797 5.395537 5.918865 6.854706 7.059909 6.390412 5.391585 4.949217 4.343909 5.548094 5.145840 7.612422 7.950811 6.852064 4.443357 3.759107 2.416940 2.765916 2.433528 1.430860 2.456179 2.802265 2.420898 1.421214 0.000000 2.973051 6.078855 5.018606 4.287710 4.883045 5.946884 6.193911 5.471146 4.310260 3.827956 3.055671 4.600344 3.979242 6.774362 7.169903 6.014712 3.190997 2.682280 1.333955 2.330106 2.751853 2.443072 3.737279 4.216117 3.724561 2.476607 1.414329 0.000000 3.126826 3.275125 2.640873 2.490556 3.033980 3.989462 4.842094 4.917885 4.152028 4.801947 4.491246 5.897572 3.164766 4.398261 5.736346 5.842048 4.249511 4.075932 2.090892 1.081434 2.144370 3.412145 4.640443 5.827683 6.091942 5.266928 3.846257 3.285090 0.000000 5.221411 5.436869 5.042944 4.916792 5.264614 5.901405 6.505750 6.529022 5.940825 6.371038 6.113498 7.224734 5.302916 6.211238 7.217563 7.247584 5.940499 5.413441 3.380836 2.128297 1.084994 2.178373 2.764595 4.134417 4.906980 4.638149 3.428195 3.836004 2.470555 0.000000 6.984883 7.971401 7.468126 7.179398 7.529507 8.137138 8.477347 8.244990 7.642709 7.693898 7.390675 8.281770 7.285724 8.555396 9.134576 8.737993 7.321304 6.580641 4.887298 4.108681 2.746030 2.166642 1.085695 2.151048 3.426663 3.915290 3.438150 4.606385 4.836700 2.562618 0.000000 8.169863 10.025318 9.335698 8.864571 9.260272 9.938543 10.070166 9.545407 8.849810 8.500655 8.113621 8.838677 8.716869 10.521834 10.751724 9.849418 8.161744 7.334154 6.114136 5.820630 4.635964 3.409078 2.139104 1.085641 2.167591 3.402761 3.887781 5.301734 6.762669 4.849126 2.478686 0.000000 7.562360 10.362977 9.443343 8.778874 9.244916 10.064986 10.053670 9.231472 8.358204 7.611073 7.082125 7.781200 8.386917 10.842160 10.833116 9.422909 7.265387 6.479921 5.804778 6.084533 5.321395 3.903367 3.409839 2.169423 1.085330 2.140234 3.409526 4.612005 7.156949 5.976458 4.311123 2.482586 0.000000 5.416542 8.783385 7.720064 6.947965 7.474841 8.428507 8.421990 7.473994 6.414437 5.488547 4.781532 5.743642 6.441018 9.311028 9.311118 7.716955 5.057328 4.403308 4.038272 4.802086 4.601110 3.448175 3.915455 3.422404 2.151565 1.085900 2.169045 2.706527 5.854345 5.570522 5.001144 4.308615 2.484877 0.000000 2.939163 6.615974 5.470251 4.651285 5.250263 6.345218 6.481653 5.586137 4.333773 3.514730 2.548052 4.178199 4.155234 7.254773 7.478370 6.036123 2.861806 2.479559 2.063232 3.300032 3.836431 3.434249 4.623355 4.870526 4.091378 2.720904 2.173023 1.085186 4.149032 4.920022 5.566160 5.938711 4.800523 2.497751 0.000000 2.110629 4.720851 3.686218 3.025966 3.683770 4.827571 5.292623 4.798731 3.648692 3.619502 2.955583 4.647280 2.975864 5.583988 6.302318 5.539061 2.787964 3.714988 4.217471 5.152080 6.480533 7.034875 8.448214 9.127723 8.608125 7.273969 6.339398 4.932233 4.980611 7.256347 9.093550 10.211218 9.387308 7.065725 4.598107 0.000000 2.977642 6.073105 5.022029 4.290850 4.904892 5.980499 6.240698 5.525015 4.357094 3.885570 3.106569 4.666781 4.004823 6.804355 7.220123 6.076601 3.043249 3.979607 4.931823 6.058998 7.311530 7.649628 9.028405 9.534127 8.828238 7.455578 6.740781 5.339864 6.064499 8.185872 9.782496 10.616380 9.487328 7.052733 4.742180 1.353083 0.000000 4.319414 6.941650 6.009653 5.375823 5.907264 6.856143 7.075511 6.413140 5.404143 4.976375 4.365682 5.591314 5.135994 7.611759 7.971866 6.886508 4.277631 5.220684 6.315453 7.411776 8.683894 9.039586 10.416584 10.902185 10.155796 8.779379 8.115578 6.720698 7.347821 9.536552 11.171356 11.982090 10.772591 8.312649 6.080436 2.403605 1.390974 0.000000 4.902565 6.654536 5.911392 5.462926 5.905740 6.730415 7.060216 6.636272 5.802762 5.707258 5.268598 6.388354 5.418919 7.335801 7.878593 7.180518 5.100452 6.072393 7.001237 7.935371 9.271227 9.805826 11.212433 11.823811 11.189505 9.824042 9.024288 7.612023 7.684295 10.023894 11.880985 12.908700 11.877116 9.452911 7.107236 2.794830 2.403096 1.396117 0.000000 4.397297 5.392284 4.774465 4.488753 4.889540 5.682510 6.197744 6.012550 5.260139 5.510075 5.163719 6.361638 4.669484 6.169678 7.008061 6.705437 4.932919 5.884696 6.490698 7.234374 8.601664 9.311217 10.729265 11.482074 11.004749 9.675201 8.710807 7.312887 6.822950 9.248119 11.296082 12.561445 11.788881 9.455341 6.998498 2.402596 2.741055 2.400346 1.395747 0.000000 3.086141 4.286614 3.510217 3.151727 3.664007 4.639960 5.261561 5.072155 4.184790 4.531296 4.126041 5.542222 3.408479 5.202505 6.178476 5.879470 3.885709 4.792588 5.147401 5.847536 7.216620 7.958765 9.376155 10.171892 9.763874 8.461375 7.425389 6.046655 5.438142 7.858644 9.920042 11.246093 10.593061 8.330866 5.840981 1.351796 2.324681 2.741654 2.403311 1.391105 0.000000 2.927111 6.598584 5.461638 4.630195 5.272021 6.384528 6.543442 5.661414 4.399039 3.600166 2.617974 4.281634 4.186068 7.287417 7.545919 6.125986 2.688483 3.503294 4.578135 5.837163 6.983950 7.130274 8.461113 8.838503 8.026139 6.648391 6.083827 4.727987 6.035730 7.938099 9.291876 9.910143 8.615437 6.149637 3.979212 2.071304 1.083106 2.165554 3.398679 3.823265 3.284684 0.000000 5.108216 7.997918 7.033304 6.348483 6.878056 7.812353 7.926964 7.147531 6.137530 5.497134 4.860938 5.935338 6.006932 8.610558 8.805255 7.506925 4.832292 5.713699 6.985790 8.168512 9.385682 9.608565 10.947763 11.315835 10.457853 9.084068 8.572299 7.217429 8.204856 10.291859 11.764948 12.382573 10.982886 8.501930 6.453748 3.370486 2.141920 1.084109 2.169633 3.397367 3.824894 2.490821 0.000000 5.987075 7.551431 6.887607 6.486933 6.881387 7.618299 7.907315 7.510125 6.766246 6.658898 6.273204 7.244287 6.444568 8.173172 8.657425 7.991884 6.107988 7.074090 8.083934 9.017659 10.355092 10.884815 12.289265 12.881886 12.217118 10.846721 10.082778 8.672004 8.749113 11.101800 12.963903 13.966292 12.877669 10.434573 8.131828 3.879715 3.393632 2.161965 1.084886 2.161186 3.393499 4.310660 2.517400 0.000000 5.225862 5.438130 5.048976 4.954786 5.247040 5.877984 6.470841 6.490809 5.907999 6.347267 6.108174 7.197014 5.277178 6.194954 7.180114 7.206048 5.848384 6.775366 7.268446 7.876439 9.247711 10.063803 11.477584 12.304007 11.902818 10.595077 9.565269 8.187527 7.343398 9.806040 11.976601 13.375215 12.722708 10.430997 7.952896 3.368827 3.824229 3.397624 2.169657 1.084076 2.141243 4.905729 4.319261 2.516927 0.000000 3.133965 3.262965 2.633020 2.530321 2.993583 3.940791 4.786199 4.864077 4.106689 4.772584 4.483392 5.865783 3.124092 4.355607 5.678795 5.788278 4.204502 5.004455 4.996279 5.453179 6.819207 7.722417 9.122743 10.037667 9.779401 8.539151 7.380448 6.069488 4.871505 7.338625 9.561012 11.090914 10.678048 8.545626 6.056721 2.077048 3.289007 3.823169 3.393263 2.157459 1.082031 4.143135 4.905885 4.302894 2.477797 0.000000 C21H16N3O5Ru(2) 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 0 475.3117999999998 AuxInfo=1/1/N:24,25,23,26,21,20,28,22,27,19;7,6,8,5,9,3,10,13,2,4,11,12;39,38,40,37,41,36;17;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:46RuO1C3OC3C3C3C3C3C3OO1NHHHOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s1;s19;s20;s21;s22;s23;s24;s25;s22s26;s19s27;s20;s21;s23;s24;s25;s26;s28;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2372911 0.1054715 0.0968938 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 565 565 565 565 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1444.34747054608 -1444.35486576255 -0.007395216461 -1444.35389267411 0.000973088439 -1444.35564293201 -0.001750257902 -1444.35569574400 -0.000052811986 -1444.35571171539 -0.000015971398 -1444.35571239496 -0.000000679564 -1444.35571271692 -0.000000321965 -1444.35571277892 -0.000000061993 -1444.35571279439 -0.000000015475 -1444.35571280037 -0.000000005983 -1444.35571280157 -0.000000001200 -1444.35571280206 -0.000000000487 -1444.35571280232 -0.000000000256 -1444.35571280251 -0.000000000196 -1444.35571280259 -0.000000000080 -1444.35571280264 -0.000000000044 -1444.35571280265 -0.000000000009 -1444.35571280265 0.000000000000 -1444.35571280265 0.000000000000 -1444.35571280 20 0.7538 1.373167201265e+03 -9.626708907792e+03 3.667924196936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1046171 IEndB= 1046171 NGot= 13421772800 MDV= 13421068996 LenX= 13421068996 LenY= 13420730854 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. 0.7538 alpha 105 106 107 108 109 110 111 112 113 114 115 O O O O O O V V V V V -0.275228 -0.273876 -0.240296 -0.238745 -0.230645 -0.227470 -0.078967 -0.073832 -0.065060 -0.048507 -0.045238 1.266621 1.206442 2.301337 1.935644 1.981176 2.814271 1.856293 1.592625 1.492204 3.107040 1.650324 beta 105 106 107 108 109 110 111 112 113 114 115 O O O O O V V V V V V -0.274926 -0.273632 -0.237359 -0.228304 -0.221136 -0.102499 -0.078751 -0.073780 -0.064971 -0.045262 -0.037684 1.233457 1.245483 1.296436 2.595646 2.307223 2.710950 1.863736 1.593934 1.498726 1.599560 3.095398 1.373167201265D+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 46 Ru O C O C C C C C C O O N H H H O H N C C C C C C C C C H H H H H H H N C C C C C H H H H H 99 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 17 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 -0.00001 0.00046 -0.00082 0.01166 -0.00066 -0.00037 -0.00072 -0.00031 -0.00087 -0.00120 0.01228 0.00066 -0.01168 0.00023 0.00007 0.00017 0.03514 -0.00234 -0.00737 -0.00056 -0.00009 -0.00018 0.00013 -0.00017 0.00010 -0.00018 -0.00015 -0.00115 -0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00733 -0.00102 -0.00013 -0.00027 -0.00007 -0.00059 -0.00003 -0.00004 0.00003 -0.00004 -0.00003 0.00255 -0.28098 -0.91641 -7.06538 -0.73729 -0.41325 -0.81242 -0.35390 -0.97350 -1.35054 -7.44181 -0.40096 -3.77285 1.03553 0.29845 0.77809 -21.29969 -10.44724 -2.38180 -0.62679 -0.10197 -0.19715 0.14149 -0.19220 0.11248 -0.20052 -0.16550 -1.29702 -0.13878 -0.19639 -0.04767 0.08385 -0.05778 0.07138 -0.12438 -2.36978 -1.15140 -0.14539 -0.29971 -0.07803 -0.66752 -0.14219 -0.19182 0.11273 -0.19007 -0.14149 0.00091 -0.10026 -0.32700 -2.52110 -0.26308 -0.14746 -0.28989 -0.12628 -0.34737 -0.48191 -2.65542 -0.14307 -1.34625 0.36950 0.10649 0.27764 -7.60026 -3.72783 -0.84989 -0.22365 -0.03639 -0.07035 0.05049 -0.06858 0.04013 -0.07155 -0.05905 -0.46281 -0.04952 -0.07008 -0.01701 0.02992 -0.02062 0.02547 -0.04438 -0.84560 -0.41085 -0.05188 -0.10695 -0.02784 -0.23819 -0.05074 -0.06845 0.04022 -0.06782 -0.05049 0.00085 -0.09372 -0.30568 -2.35676 -0.24593 -0.13784 -0.27099 -0.11805 -0.32472 -0.45049 -2.48232 -0.13375 -1.25849 0.34542 0.09955 0.25954 -7.10481 -3.48482 -0.79448 -0.20908 -0.03401 -0.06576 0.04720 -0.06411 0.03752 -0.06689 -0.05521 -0.43264 -0.04629 -0.06551 -0.01590 0.02797 -0.01927 0.02381 -0.04149 -0.79047 -0.38407 -0.04850 -0.09997 -0.02603 -0.22266 -0.04743 -0.06398 0.03760 -0.06340 -0.04720 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 46 -0.351568 -0.012960 -0.009315 -0.104287 -0.013883 -0.000116 -0.006677 -0.000294 -0.014122 -0.010238 -0.094943 -0.012494 -0.006252 -0.000851 -0.000666 -0.001010 -0.290833 0.025630 0.002514 0.005047 0.001152 0.002620 0.000611 0.001326 0.000551 0.002026 0.001991 0.009888 0.001166 0.000937 0.000651 0.000433 0.000572 0.001320 0.006549 0.004539 0.005464 0.000967 0.002869 0.002032 0.008071 -0.000710 0.000724 0.000963 0.001776 0.006571 0.154626 0.009836 0.012903 -0.100580 0.010824 0.002131 0.003466 -0.000252 0.000691 -0.003331 0.037843 -0.000823 0.006944 0.001943 0.000621 -0.000078 -0.165157 -0.016056 -0.001369 -0.001129 -0.000554 -0.000762 -0.000544 -0.000187 -0.000514 -0.000672 -0.001292 -0.003737 0.001738 -0.000151 -0.000272 -0.000196 -0.000297 -0.000673 -0.003599 -0.003370 -0.000372 -0.000470 -0.000384 -0.001424 -0.003140 0.003205 0.000064 -0.000377 -0.000930 -0.003235 0.196942 0.003124 -0.003588 0.204867 0.003059 -0.002015 0.003210 0.000546 0.013431 0.013569 0.057101 0.013317 -0.000692 -0.001092 0.000045 0.001088 0.455990 -0.009574 -0.001145 -0.003918 -0.000598 -0.001857 -0.000067 -0.001139 -0.000038 -0.001353 -0.000699 -0.006151 -0.002904 -0.000787 -0.000379 -0.000237 -0.000275 -0.000647 -0.002950 -0.001169 -0.005092 -0.000497 -0.002485 -0.000608 -0.004931 -0.002496 -0.000788 -0.000586 -0.000846 -0.003335 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 46 -0.130770 -0.005878 -0.006742 -0.006331 -0.007121 -0.000652 -0.002935 0.000090 -0.003999 -0.001966 -0.040711 -0.002405 -0.004090 -0.000781 -0.000349 -0.000203 -0.072376 -0.012495 0.003212 0.004469 0.001503 0.000696 0.000302 0.000094 -0.000190 -0.000304 -0.000090 -0.000234 0.005680 0.001215 0.000364 0.000028 -0.000207 -0.000825 -0.004908 -0.000446 0.005622 0.001571 0.001088 -0.000045 0.000220 0.006741 0.001420 0.000448 -0.000155 -0.003303 0.030206 0.002270 0.001353 0.039577 0.001612 -0.000230 0.000232 -0.000568 0.000025 -0.000782 0.046182 0.001947 -0.001773 -0.000082 -0.000120 -0.000315 0.147014 -0.013794 -0.000464 -0.001354 -0.000486 0.000072 -0.000061 0.000171 0.000207 0.000576 0.000578 0.002378 -0.002178 -0.000441 -0.000088 0.000059 0.000214 0.000749 0.004584 -0.000644 -0.002541 -0.000915 0.000143 0.000111 0.001071 -0.003685 -0.000621 -0.000092 0.000291 0.002259 0.017063 -0.005155 -0.003973 -0.082520 -0.004652 0.000737 0.001050 0.002106 0.002448 0.005681 -0.165395 0.001527 0.005991 0.000285 0.000570 0.001510 -0.343792 0.001969 0.001019 -0.001412 0.000329 -0.000828 0.000447 -0.000754 0.000335 -0.000693 0.000474 -0.001605 -0.002413 -0.000253 -0.000023 -0.000031 -0.000030 -0.000208 -0.001130 0.000878 -0.002088 0.000116 -0.001354 0.000504 -0.001029 -0.003731 -0.000416 -0.000087 0.000019 -0.000740 0.9699 0.2367 -0.0573 -0.2352 0.849 -0.4732 -0.0634 0.4724 0.8791 -0.3853 0.1813 0.2039 9.44 -4.443 -4.997 3.369 -1.585 -1.783 3.149 -1.482 -1.667 1 Ru 99 0.973 0.2227 -0.0604 -0.0488 0.4541 0.8896 -0.2255 0.8627 -0.4527 -0.0144 4.0E-4 0.0141 1.045 -0.027 -1.019 0.373 -0.01 -0.364 0.349 -0.009 -0.34 2 O 17 0.9639 0.264 -0.0335 -0.0245 0.2136 0.9766 -0.265 0.9406 -0.2123 -0.0112 -0.0045 0.0157 -1.504 -0.603 2.107 -0.537 -0.215 0.752 -0.502 -0.201 0.703 3 C 13 -0.2548 0.9299 0.2653 0.9597 0.2768 -0.0484 0.1184 -0.2423 0.963 -0.1224 -0.1081 0.2305 8.856 7.823 -16.679 3.16 2.791 -5.951 2.954 2.609 -5.563 4 O 17 0.9667 0.2552 -0.0197 -0.0811 0.3783 0.9221 -0.2427 0.8898 -0.3863 -0.0158 0.001 0.0148 -2.12 0.135 1.984 -0.756 0.048 0.708 -0.707 0.045 0.662 5 C 13 0.0599 -0.1604 0.9852 0.9643 0.2643 -0.0156 -0.2579 0.951 0.1706 -0.0021 -3.0E-4 0.0024 -0.288 -0.039 0.327 -0.103 -0.014 0.117 -0.096 -0.013 0.109 6 C 13 0.9637 0.2627 -0.0467 0.1738 -0.4852 0.857 -0.2025 0.834 0.5133 -0.0075 0.0027 0.0048 -1.005 0.357 0.648 -0.359 0.127 0.231 -0.335 0.119 0.216 7 C 13 -0.2365 0.735 -0.6355 0.9608 0.2744 -0.0401 -0.1449 0.62 0.7711 -0.0021 -2.0E-4 0.0023 -0.282 -0.033 0.315 -0.101 -0.012 0.112 -0.094 -0.011 0.105 8 C 13 0.9685 0.248 -0.0221 -0.2476 0.95 -0.1903 -0.0262 0.1898 0.9815 -0.0151 0.0012 0.0139 -2.033 0.167 1.866 -0.725 0.06 0.666 -0.678 0.056 0.622 9 C 13 0.9595 0.2794 -0.0344 -0.2767 0.9136 -0.2978 -0.0518 0.2953 0.954 -0.0108 -0.0046 0.0154 -1.447 -0.616 2.062 -0.516 -0.22 0.736 -0.483 -0.205 0.688 10 C 13 -0.168 0.6953 0.6988 0.9675 0.2521 -0.0182 0.1889 -0.6731 0.7151 -0.1186 -0.1064 0.225 8.579 7.701 -16.279 3.061 2.748 -5.809 2.862 2.569 -5.43 11 O 17 0.9761 0.2007 -0.0834 -0.2072 0.9751 -0.079 0.0654 0.0943 0.9934 -0.0132 -4.0E-4 0.0136 0.952 0.032 -0.983 0.34 0.011 -0.351 0.318 0.011 -0.328 12 O 17 0.9633 0.268 0.0152 0.1105 -0.4473 0.8875 -0.2446 0.8533 0.4605 -0.0074 -0.0039 0.0114 -0.286 -0.152 0.438 -0.102 -0.054 0.156 -0.095 -0.051 0.146 13 N 14 0.1307 -0.0589 0.9897 0.9591 0.2605 -0.1111 -0.2513 0.9637 0.0905 -0.0011 -0.0011 0.0022 -0.597 -0.562 1.16 -0.213 -0.201 0.414 -0.199 -0.188 0.387 14 H 1 0.9642 0.2617 -0.042 0.1666 -0.4754 0.8639 -0.2061 0.84 0.502 -8.0E-4 -3.0E-4 0.001 -0.403 -0.156 0.559 -0.144 -0.056 0.199 -0.134 -0.052 0.186 15 H 1 -0.1748 0.8004 -0.5734 0.9776 0.2104 -0.0044 -0.1171 0.5614 0.8192 -0.0011 -0.0011 0.0022 -0.596 -0.561 1.157 -0.213 -0.2 0.413 -0.199 -0.187 0.386 16 H 1 0.7443 0.6516 0.1467 0.6449 -0.644 -0.4115 0.1737 -0.4009 0.8995 -0.3252 -0.3124 0.6376 23.533 22.603 -46.136 8.397 8.065 -16.462 7.85 7.54 -15.389 17 O 17 0.3278 0.9076 0.2623 0.2134 -0.3416 0.9153 0.9203 -0.2441 -0.3057 -0.02 -0.0135 0.0335 -10.671 -7.217 17.888 -3.808 -2.575 6.383 -3.56 -2.407 5.967 18 H 1 -0.4452 0.7992 -0.4038 -0.2138 0.3431 0.9146 0.8695 0.4936 0.0181 -0.0037 -7.0E-4 0.0043 -0.142 -0.025 0.167 -0.051 -0.009 0.06 -0.047 -0.008 0.056 19 N 14 -0.11 0.4973 0.8606 -0.4801 0.7315 -0.4841 0.8703 0.4664 -0.1583 -0.0046 -0.0031 0.0077 -0.612 -0.42 1.032 -0.218 -0.15 0.368 -0.204 -0.14 0.344 20 C 13 -0.4774 0.7598 -0.4415 -0.1405 0.43 0.8919 0.8674 0.4878 -0.0985 -0.0017 -4.0E-4 0.0021 -0.227 -0.049 0.275 -0.081 -0.017 0.098 -0.076 -0.016 0.092 21 C 13 -0.0817 0.4926 0.8664 -0.1818 0.8474 -0.4989 0.9799 0.1983 -0.0203 -0.0023 -4.0E-4 0.0028 -0.313 -0.057 0.37 -0.112 -0.02 0.132 -0.105 -0.019 0.124 22 C 13 -0.1936 0.8507 -0.4888 -0.1962 0.4546 0.8688 0.9613 0.264 0.0789 -9.0E-4 2.0E-4 7.0E-4 -0.117 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N307 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ru_3a1_29_OH/Ru_3a1_29_OH.com auto generated 0 2 Version=ES64L-G09RevE.01 State=2-A HF=-1444.3557128 S2=0.753765 S2-1=0. 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