Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 105 C1[X(C15H10N5O6Ru)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 447.2603999999999 0 2 AuxInfo=1/1/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;35,36;1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:37RuO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s1s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;s1;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408779/Gau-64840.inp" -scrdir="/localscratch/408779/" chk=Ru_32a_35_OOH_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_32a_35_OOH/Ru_32a_35_OOH.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 37 102 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 16 16 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 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 15.9949146 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 2 0 0 2 0 0 0 2 2 0 1 1 1 1 1 1 0 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 (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= 11935 NPrTT= 67306 LenC2= 10176 LenP2D= 33795. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 487 RedAO= T EigKep= 3.57D-04 NBF= 487 NBsUse= 487 1.00D-06 EigRej= -1.00D+00 NBFU= 487 (5D, 7F) 14 15 16 29 30 31 32 33 34 37 6-31g(d,p) 3 5 6 7 8 9 10 17 18 20 21 23 24 25 28 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 4 11 12 35 36 6-31+g(d) 13 19 22 26 27 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 6 No pseudopotential on this center. 18 6 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 7 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 7 No pseudopotential on this center. 27 7 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 8 No pseudopotential on this center. 36 8 No pseudopotential on this center. 37 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 366 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 37 37 37 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 0 447.2603999999999 AuxInfo=1/1/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;35,36;1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:37RuO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s1s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;s1;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.136912 0.000000 2.925526 1.243362 0.000000 2.118645 2.252512 1.310328 0.000000 2.899332 2.398667 1.504331 2.374789 0.000000 4.216049 2.997638 2.598902 3.700565 1.394620 0.000000 4.723789 4.382418 3.837449 4.761271 2.400218 1.398921 0.000000 4.197690 5.108074 4.264020 4.856830 2.771294 2.428903 1.400811 0.000000 2.875084 4.731438 3.657356 3.907175 2.361441 2.770665 2.399973 1.392949 0.000000 2.884193 5.895713 4.711974 4.578519 3.661981 4.266223 3.837707 2.595849 1.506407 0.000000 2.079000 5.828639 4.588105 4.091978 3.923041 4.870598 4.771803 3.706860 2.385716 1.317660 0.000000 4.087281 7.046072 5.892612 5.815649 4.733218 5.108482 4.382824 2.995827 2.399821 1.239173 2.250272 0.000000 1.993344 3.524090 2.372078 2.575228 1.342915 2.369521 2.731020 2.369881 1.344586 2.379179 2.593131 3.527599 0.000000 5.049126 2.783196 2.859921 4.127184 2.151168 1.083784 2.172877 3.420410 3.854069 5.346998 5.903611 6.186146 3.347835 0.000000 5.807943 5.103024 4.741111 5.759889 3.386792 2.154758 1.084248 2.155657 3.385880 4.739410 5.768464 5.101735 3.815268 2.507072 0.000000 5.022557 6.185553 5.344699 5.889795 3.854636 3.419796 2.174112 1.083667 2.150317 2.854847 4.129956 2.780779 3.348740 4.332264 2.507075 0.000000 4.414370 7.615994 6.694275 5.433327 7.200229 8.565500 9.109521 8.442258 7.059587 6.393605 5.113255 7.209636 6.394223 9.293292 10.189749 9.090805 0.000000 3.123185 6.423096 5.444968 4.236423 5.877120 7.229897 7.775163 7.147820 5.781321 5.241548 4.017246 6.153144 5.075707 7.969384 8.852109 7.836947 1.387474 0.000000 2.131330 5.654557 4.600923 3.402577 4.955150 6.311579 6.844110 6.222281 4.845690 4.368552 3.125438 5.366574 4.116187 7.079543 7.927718 6.938141 2.380998 1.349983 0.000000 2.992707 6.266725 5.264822 4.075177 5.640727 6.964172 7.472642 6.828170 5.476888 4.914670 3.660206 5.828877 4.818449 7.718002 8.540000 7.499560 2.688012 2.313869 1.356779 0.000000 2.984827 5.828644 4.852098 3.859514 5.112154 6.326801 6.800997 6.218149 4.979456 4.576267 3.527225 5.496438 4.367415 7.059633 7.822168 6.887055 4.161823 3.632476 2.388873 1.476075 0.000000 2.113819 4.738240 3.699123 2.909909 3.801179 4.979485 5.466056 4.968561 3.785495 3.674880 2.858035 4.721319 3.100912 5.728176 6.485649 5.712893 4.855315 3.966245 2.618992 2.388541 1.356315 0.000000 3.092524 4.704687 3.817997 3.428549 3.747421 4.661937 5.089571 4.734242 3.830923 3.987350 3.562135 4.929458 3.289390 5.332740 6.003014 5.447109 6.185258 5.311119 3.965952 3.633663 2.316286 1.348596 0.000000 4.386302 5.793640 5.052364 4.655079 5.047376 5.835057 6.197349 5.847292 5.056912 5.078483 4.643722 5.852436 4.648424 6.423139 7.015970 6.445161 6.843958 6.187941 4.858061 4.165831 2.691713 2.379072 1.387678 0.000000 4.820234 6.718681 5.942310 5.278717 6.092016 7.028417 7.409706 6.937754 5.986619 5.731990 5.035073 6.462986 5.555747 7.650117 8.282181 7.503285 6.284218 5.898405 4.665742 3.646902 2.278576 2.716394 2.374667 1.394563 0.000000 4.280925 6.750841 5.878750 4.971015 6.140381 7.256869 7.688962 7.118396 5.978398 5.543213 4.590325 6.329562 5.465441 7.942361 8.653183 7.717645 4.996877 4.742594 3.614152 2.435333 1.333386 2.385497 2.751713 2.399733 1.342658 0.000000 4.293490 7.454016 6.515415 5.283025 6.965649 8.294374 8.799496 8.119271 6.762323 6.079740 4.794583 6.884843 6.147632 9.032086 9.864471 8.745206 2.397464 2.751420 2.388989 1.333910 2.432874 3.612169 4.742096 4.998750 4.149542 2.809037 0.000000 4.843290 8.043132 7.124365 5.842991 7.633293 8.997007 9.523500 8.828303 7.440535 6.711121 5.394161 7.489960 6.808772 9.731131 10.603636 9.452764 1.394538 2.376401 2.721703 2.278540 3.644727 4.664644 5.897952 6.285995 5.487742 4.149223 1.342196 0.000000 5.277390 8.343270 7.468877 6.228844 8.002231 9.355631 9.904458 9.241331 7.874867 7.198226 5.954433 7.966443 7.221478 10.064089 10.976015 9.874638 1.082884 2.154536 3.363008 3.770826 5.244281 5.904942 7.241849 7.924443 7.355838 6.058479 3.378641 2.169284 0.000000 3.172784 6.254684 5.305154 4.209195 5.695824 6.999551 7.542795 6.960637 5.652874 5.216865 4.132900 6.125022 4.949693 7.718250 8.595732 7.655588 2.175139 1.082295 2.069282 3.278644 4.457330 4.523062 5.827924 6.855956 6.733112 5.659724 3.832150 3.384779 2.533260 0.000000 3.149651 4.100874 3.255550 3.241396 2.938240 3.675288 4.097681 3.901657 3.205277 3.731084 3.636034 4.685870 2.682608 4.332868 4.974297 4.674378 6.861750 5.837222 4.531344 4.465412 3.286470 2.077382 1.083574 2.169568 3.380898 3.834224 5.665411 6.739897 7.881848 6.184451 0.000000 5.246712 6.127375 5.519633 5.340580 5.419455 5.984840 6.280186 6.047922 5.482179 5.648325 5.420137 6.328400 5.175273 6.479425 6.972447 6.585362 7.924805 7.245167 5.908024 5.248328 3.774352 3.361806 2.155758 1.082663 2.169480 3.380460 6.060216 7.357598 9.004633 7.876709 2.525119 0.000000 5.900906 7.655389 6.947660 6.310756 7.106759 7.979555 8.327593 7.864050 6.976653 6.686499 6.021540 7.325138 6.602844 8.562765 9.149992 8.372345 7.041184 6.799823 5.625941 4.499832 3.248635 3.800570 3.374318 2.165321 1.084843 2.066788 4.764667 6.097352 8.089974 7.688693 4.309187 2.526338 0.000000 5.923829 9.049371 8.165717 6.875757 8.704978 10.068415 10.590612 9.875719 8.488750 7.703943 6.387387 8.420145 7.882300 10.794572 11.668830 10.473561 2.166169 3.376002 3.805793 3.249143 4.497541 5.624435 6.799003 7.042488 6.097260 4.764216 2.067078 1.084759 2.527308 4.314645 7.694477 8.091048 6.560154 0.000000 1.959207 4.473589 3.426979 2.927571 3.325060 4.443556 4.905316 4.458856 3.349745 3.477753 3.014894 4.510164 2.655243 5.209877 5.911675 5.232935 4.795701 3.421789 3.171122 4.426876 4.823288 4.071480 4.986525 6.320028 6.773128 6.150111 5.556642 5.685054 5.339738 2.821069 4.834011 7.128068 7.851011 6.741001 0.000000 2.837432 5.921335 4.870477 4.227728 4.709986 5.768314 6.025946 5.342262 4.198191 3.827139 3.202406 4.608448 3.838188 6.592501 7.000627 5.917323 4.275769 3.055732 3.247307 4.539772 5.253531 4.795746 5.870155 7.112355 7.358815 6.554578 5.451983 5.319854 4.637796 2.287973 5.882960 7.999432 8.398444 6.297884 1.465794 0.000000 2.811812 6.275405 5.136636 4.551714 4.734354 5.721143 5.776791 4.899978 3.737849 3.092389 2.517473 3.742661 3.661952 6.645680 6.739840 5.348547 4.541499 3.373997 3.344959 4.493516 5.080386 4.609197 5.619291 6.820777 7.079164 6.329837 5.428622 5.423850 4.998357 2.849030 5.637752 7.682189 8.098385 6.395247 1.915049 0.977484 0.000000 C15H10N5O6Ru(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 0 447.2603999999999 AuxInfo=1/1/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;35,36;1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:37RuO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s1s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;s1;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2744000 0.1608872 0.1450504 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= 517 517 517 517 517 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -1396.72010930234 -1396.72705437820 -0.006945075853 -1396.72618725914 0.000867119054 -1396.72777291606 -0.001585656920 -1396.72784172737 -0.000068811309 -1396.72785668344 -0.000014956064 -1396.72785902808 -0.000002344642 -1396.72786013004 -0.000001101959 -1396.72786058815 -0.000000458112 -1396.72786082973 -0.000000241578 -1396.72786090885 -0.000000079122 -1396.72786093353 -0.000000024678 -1396.72786095154 -0.000000018008 -1396.72786095652 -0.000000004984 -1396.72786095780 -0.000000001277 -1396.72786095807 -0.000000000270 -1396.72786095815 -0.000000000079 -1396.72786095818 -0.000000000035 -1396.72786095820 -0.000000000019 -1396.72786095822 -0.000000000019 -1396.72786095840 -0.000000000181 -1396.72786095838 0.000000000017 -1396.72786095841 -0.000000000026 -1396.72786096 23 0.7553 1.325879563490e+03 -8.829617400292e+03 3.310466142080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 835457 IEndB= 835457 NGot= 13421772800 MDV= 13421210410 LenX= 13421210410 LenY= 13420941568 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. 0.7553 alpha 95 96 97 98 99 100 101 102 103 104 105 O O O O O O V V V V V -0.289526 -0.287176 -0.274297 -0.253416 -0.242187 -0.235192 -0.097287 -0.082261 -0.077337 -0.071137 -0.063324 2.178750 1.556327 2.481738 2.577983 2.606185 2.764203 1.677015 1.858070 1.594782 1.618184 1.748076 beta 95 96 97 98 99 100 101 102 103 104 105 O O O O O V V V V V V -0.287025 -0.285406 -0.264635 -0.241207 -0.226580 -0.122563 -0.096750 -0.080321 -0.075190 -0.070534 -0.061393 1.542482 2.143232 2.489377 2.557750 2.561268 2.527057 1.692130 1.871185 1.667042 1.625249 1.773513 1.325879563490D+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 Ru O C O C C C C C C O O N H H H C C N C C N C C C N N C H H H H H H O O H 99 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 17 1 -0.00001 0.00088 -0.00156 0.01160 -0.00040 -0.00026 -0.00026 0.00025 -0.00096 -0.00120 0.00972 0.00329 -0.00839 0.00007 0.00002 -0.00006 0.00040 0.00090 -0.00405 -0.00094 0.00082 -0.00883 0.00130 -0.00071 0.00113 -0.00069 0.00014 -0.00015 -0.00001 -0.00001 -0.00015 0.00006 -0.00014 0.00001 0.02844 0.01132 0.00099 0.00214 -0.53158 -1.75493 -7.03422 -0.45149 -0.29443 -0.29025 0.28367 -1.08156 -1.35084 -5.89160 -1.99141 -2.71112 0.31354 0.06956 -0.28465 0.44909 1.01295 -1.30974 -1.05440 0.91769 -2.85453 1.46362 -0.80114 1.26589 -0.22313 0.04433 -0.17155 -0.06417 -0.04395 -0.68575 0.28148 -0.62338 0.02936 -17.23746 -6.86377 4.43368 0.00077 -0.18968 -0.62620 -2.50998 -0.16110 -0.10506 -0.10357 0.10122 -0.38593 -0.48201 -2.10227 -0.71058 -0.96740 0.11188 0.02482 -0.10157 0.16025 0.36145 -0.46735 -0.37623 0.32745 -1.01857 0.52226 -0.28587 0.45170 -0.07962 0.01582 -0.06121 -0.02290 -0.01568 -0.24469 0.10044 -0.22244 0.01048 -6.15076 -2.44916 1.58205 0.00072 -0.17732 -0.58538 -2.34636 -0.15060 -0.09821 -0.09682 0.09462 -0.36077 -0.45059 -1.96523 -0.66426 -0.90433 0.10459 0.02320 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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) GINC-N332 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ru_32a_35_OOH/Ru_32a_35_OOH.com auto generated 0 2 Version=ES64L-G09RevE.01 State=2-A HF=-1396.727861 S2=0.755283 S2-1=0. 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