Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 192 C1[X(C32H25N6O2Ru)] UM06L Gen SP #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) 601.4514000000001 2 2 AuxInfo=1/1/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;55,56,54,57,52,51,59,53,58,50;39,40,38,41,36,35,37,42,34,43;31,32;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:66RuC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHOOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s1;s34;s35;s36;s37;s38;s39;s40;s37s41;s34s42;s35;s36;s38;s39;s40;s41;s1;s50;s51;s52;s53;s54;s55;s56;s53s57;s50s58;s51;s52;s54;s55;s56;s57;s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418048/Gau-45241.inp" -scrdir="/localscratch/418048/" chk=Ru_3a1_2_OOH_LSm06l.chk nprocshared=40 mem=100GB #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=re 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=-53,75=-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_2_OOH/Ru_3a1_2_OOH.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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 102 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 12 1 1 1 1 1 1 1 1 1 1 1 16 16 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 101.9037000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 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 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= 31878 NPrTT= 175744 LenC2= 23728 LenP2D= 71660. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 746 RedAO= T EigKep= 3.58D-05 NBF= 746 NBsUse= 746 1.00D-06 EigRej= -1.00D+00 NBFU= 746 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 33 44 45 46 47 48 49 60 61 62 63 64 65 66 6-31g(d,p) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 35 36 37 38 39 40 41 42 51 52 53 54 55 56 57 58 59 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 31 32 6-31+g(d) 16 17 18 34 43 50 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 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 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 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 8 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 7 No pseudopotential on this center. 35 6 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 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 7 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. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 7 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 592 IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 66 66 66 1.00e+00 60 T PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C32H25N6O2Ru(2+,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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601.4514000000001 AuxInfo=1/1/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;55,56,54,57,52,51,59,53,58,50;39,40,38,41,36,35,37,42,34,43;31,32;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:66RuC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHOOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s1;s34;s35;s36;s37;s38;s39;s40;s37s41;s34s42;s35;s36;s38;s39;s40;s41;s1;s50;s51;s52;s53;s54;s55;s56;s53s57;s50s58;s51;s52;s54;s55;s56;s57;s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1241334 0.0693423 0.0606663 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 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= 742 742 742 749 749 MxSgAt= 66 MxSgA2= 66. 1 open 1 1 1 -1806.92516709822 -1806.93557826818 -0.010411169960 -1806.92063516658 0.014943101601 -1806.93117974728 -0.010544580700 -1806.94512542743 -0.013945680142 -1806.94626950175 -0.001144074323 -1806.94628735911 -0.000017857359 -1806.94630035269 -0.000012993581 -1806.94630083482 -0.000000482130 -1806.94630095443 -0.000000119614 -1806.94630097572 -0.000000021283 -1806.94630098607 -0.000000010350 -1806.94630098685 -0.000000000780 -1806.94630098730 -0.000000000455 -1806.94630098731 -0.000000000013 -1806.94630098741 -0.000000000095 -1806.94630099 16 0.7563 1.734294722447e+03 -1.416952630094e+04 5.601260605603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1920501 IEndB= 1920501 NGot= 13421772800 MDV= 13420482996 LenX= 13420482996 LenY= 13419856524 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. 0.7563 alpha 140 141 142 143 144 145 146 147 148 149 150 O O O O O O V V V V V -0.241132 -0.235005 -0.225431 -0.219402 -0.212528 -0.195891 -0.118137 -0.115738 -0.106086 -0.094106 -0.079203 1.300141 1.263742 1.378166 2.344448 2.152501 2.805426 1.674550 1.730372 1.498695 1.534934 3.051769 beta 140 141 142 143 144 145 146 147 148 149 150 O O O O O V V V V V V -0.237335 -0.233502 -0.224422 -0.208572 -0.203011 -0.154673 -0.118139 -0.114593 -0.105830 -0.093632 -0.074870 1.892354 1.726644 1.255744 2.380867 2.246602 2.744173 1.683411 1.760900 1.502704 1.539924 1.523484 1.734294722447D+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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 Ru C C C C C C C C C C C C C C N N N C H H H H H H H H H H H O O H N C C C C C C C C N H H H H H H N C C C C C C C C C H H H H H H H 99 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 13 1 1 1 1 1 1 1 1 1 1 1 17 17 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 -0.00001 0.00226 -0.00098 0.00023 -0.00186 0.00175 -0.00071 0.00008 -0.00053 0.00223 -0.00137 0.00005 -0.00052 0.00156 0.00382 0.01199 -0.01803 0.00943 0.00630 0.00028 0.00016 -0.00016 0.00008 -0.00001 0.00020 -0.00014 0.00009 0.00044 0.00032 0.00029 0.07642 0.00966 -0.00222 -0.00726 -0.00074 -0.00005 -0.00027 0.00020 -0.00033 0.00018 -0.00023 -0.00034 -0.00407 0.00002 -0.00007 -0.00002 0.00004 -0.00002 0.00003 -0.00590 -0.00035 -0.00006 -0.00008 0.00009 -0.00008 0.00003 -0.00008 -0.00006 0.00026 -0.00003 -0.00006 -0.00000 0.00001 -0.00001 0.00000 0.00023 0.00204 2.53746 -1.10238 0.26225 -2.09321 1.96880 -0.79716 0.09462 -0.59776 2.51019 -1.54445 0.05890 -0.58258 1.75509 4.29396 3.87442 -5.82401 3.04572 7.08568 1.26502 0.71543 -0.70454 0.36073 -0.02258 0.90839 -0.61165 0.38547 1.95698 1.40884 1.28209 -46.32561 -5.85734 -9.90982 -2.34716 -0.83132 -0.05067 -0.30089 0.21998 -0.36629 0.20784 -0.26393 -0.37743 -1.31561 0.08629 -0.31919 -0.07616 0.17239 -0.08905 0.12408 -1.90565 -0.39552 -0.07037 -0.08781 0.09907 -0.08501 0.03432 -0.08703 -0.07121 0.29612 -0.12220 -0.24939 -0.01953 0.03930 -0.04430 0.01483 1.04676 0.00073 0.90543 -0.39336 0.09358 -0.74691 0.70252 -0.28445 0.03376 -0.21330 0.89570 -0.55110 0.02102 -0.20788 0.62626 1.53219 1.38249 -2.07815 1.08679 2.52835 0.45139 0.25528 -0.25140 0.12872 -0.00806 0.32413 -0.21825 0.13754 0.69830 0.50271 0.45748 -16.53013 -2.09004 -3.53607 -0.83753 -0.29663 -0.01808 -0.10736 0.07849 -0.13070 0.07416 -0.09418 -0.13468 -0.46944 0.03079 -0.11390 -0.02718 0.06151 -0.03178 0.04427 -0.67998 -0.14113 -0.02511 -0.03133 0.03535 -0.03033 0.01225 -0.03106 -0.02541 0.10566 -0.04360 -0.08899 -0.00697 0.01402 -0.01581 0.00529 0.37351 0.00068 0.84641 -0.36771 0.08748 -0.69822 0.65672 -0.26591 0.03156 -0.19939 0.83731 -0.51517 0.01965 -0.19433 0.58543 1.43231 1.29237 -1.94268 1.01594 2.36353 0.42196 0.23864 -0.23501 0.12033 -0.00753 0.30300 -0.20403 0.12858 0.65278 0.46994 0.42766 -15.45256 -1.95380 -3.30556 -0.78293 -0.27730 -0.01690 -0.10036 0.07338 -0.12218 0.06933 -0.08804 -0.12590 -0.43884 0.02878 -0.10647 -0.02540 0.05750 -0.02971 0.04139 -0.63566 -0.13193 -0.02347 -0.02929 0.03305 -0.02836 0.01145 -0.02903 -0.02375 0.09878 -0.04076 -0.08319 -0.00651 0.01311 -0.01478 0.00495 0.34916 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -0.234315 -0.000563 -0.006633 0.000909 -0.009203 -0.005409 -0.002908 -0.001103 -0.002984 -0.007253 -0.007403 -0.000221 -0.004415 -0.001650 -0.012934 -0.019216 -0.004917 -0.014200 -0.013747 -0.001238 -0.000678 -0.000849 -0.000823 -0.000585 -0.000864 -0.000898 -0.000674 -0.001211 -0.006199 -0.006480 -0.391921 -0.122187 0.010342 0.003541 0.005868 0.001421 0.003062 0.000553 0.001617 0.000337 0.002274 0.001106 0.010684 0.002473 0.001203 0.000732 0.000381 0.000469 0.001007 0.004708 0.005468 0.001349 0.002297 0.000795 0.000890 0.000567 0.001315 0.002197 0.006893 0.002680 0.001203 0.000714 0.000447 0.000443 0.000787 0.003183 0.095876 0.004292 0.004792 0.001079 0.009949 0.005335 0.001286 -0.000352 -0.000481 -0.002061 0.000920 -0.000772 0.002220 0.002970 0.015902 0.026063 0.004679 0.027641 0.010294 0.001458 0.000915 0.001372 0.000279 -0.000318 -0.000832 -0.000486 0.000341 0.001885 0.008471 0.005458 0.967013 0.266472 -0.005430 -0.003459 -0.002861 -0.001193 -0.000609 -0.000809 0.000230 -0.000510 -0.000060 -0.001102 0.001560 -0.000345 -0.000592 -0.000391 -0.000133 -0.000124 0.000026 -0.003838 -0.002084 -0.001233 -0.000764 -0.000686 -0.000165 -0.000335 -0.000396 -0.001232 -0.003298 -0.000126 -0.000548 -0.000372 -0.000200 -0.000122 0.000056 0.000289 0.138439 -0.003729 0.001841 -0.001988 -0.000745 0.000075 0.001622 0.001454 0.003465 0.009314 0.006482 0.000993 0.002195 -0.001320 -0.002968 -0.006848 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N277 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ru_3a1_2_OOH/Ru_3a1_2_OOH.com auto generated 2 2 Version=ES64L-G09RevE.01 State=2-A HF=-1806.946301 S2=0.756264 S2-1=0. 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