Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 174 C1[X(C29H24N5ORu)] UM06L Gen SP #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) 535.4131999999998 2 2 AuxInfo=1/1/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;38,39,37,40,35,34,42,36,41,33;53,52,54,51,55,50;31;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:60RuC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/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;s1;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s42;s1;s50;s51;s52;s53;s50s54;s51;s52;s53;s54;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418728/Gau-21584.inp" -scrdir="/localscratch/418728/" chk=Ru_3a1_5_OH_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_5_OH/Ru_3a1_5_OH.com auto genera 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 60 102 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 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 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 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 0 0 0 2 2 2 0 1 1 1 1 1 1 1 1 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 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= 25878 NPrTT= 140900 LenC2= 20132 LenP2D= 61523. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 663 RedAO= T EigKep= 2.29D-04 NBF= 663 NBsUse= 663 1.00D-06 EigRej= -1.00D+00 NBFU= 663 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 32 43 44 45 46 47 48 49 56 57 58 59 60 6-31g(d,p) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 34 35 36 37 38 39 40 41 42 51 52 53 54 55 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 31 6-31+g(d) 16 17 18 33 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 1 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 6 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 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. 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 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 530 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 60 60 60 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 C29H24N5ORu(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 0 535.4131999999998 AuxInfo=1/1/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;38,39,37,40,35,34,42,36,41,33;53,52,54,51,55,50;31;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:60RuC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/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;s1;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s42;s1;s50;s51;s52;s53;s50s54;s51;s52;s53;s54;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1493086 0.0936407 0.0818903 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= 681 681 681 681 682 MxSgAt= 60 MxSgA2= 60. 1 open 1 1 1 -1562.15059577708 -1562.15561982988 -0.005024052800 -1562.15681671259 -0.001196882711 -1562.09706640912 0.059750303471 -1562.16405166149 -0.066985252372 -1562.17025085043 -0.006199188934 -1562.17029548410 -0.000044633679 -1562.17030168528 -0.000006201179 -1562.17030217493 -0.000000489651 -1562.17030229032 -0.000000115382 -1562.17030230227 -0.000000011953 -1562.17030230473 -0.000000002457 -1562.17030230561 -0.000000000883 -1562.17030230572 -0.000000000114 -1562.17030230586 -0.000000000134 -1562.17030230585 0.000000000003 -1562.17030231 16 0.7583 1.490998820321e+03 -1.181150359549e+04 4.626857964730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1521917 IEndB= 1521917 NGot= 13421772800 MDV= 13420750020 LenX= 13420750020 LenY= 13420255108 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. 0.7583 alpha 123 124 125 126 127 128 129 130 131 132 133 O O O O O O V V V V V -0.258334 -0.240895 -0.223979 -0.216212 -0.212218 -0.205599 -0.116037 -0.106046 -0.090786 -0.085247 -0.077752 1.248082 1.287112 1.472883 2.187380 2.229435 2.700584 1.694195 1.496062 1.523091 2.870331 1.662217 beta 123 124 125 126 127 128 129 130 131 132 133 O O O O O V V V V V V -0.257901 -0.240644 -0.222465 -0.203774 -0.198682 -0.157172 -0.115251 -0.105819 -0.090498 -0.078023 -0.075104 1.242161 1.261780 1.260168 2.269404 2.325001 2.688785 1.719692 1.492911 1.526926 1.668593 1.726558 1.490998820321D+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 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 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 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 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 0.00283 -0.00105 0.00006 -0.00198 0.00094 0.00006 -0.00144 -0.00007 0.00034 -0.00219 0.00011 -0.00107 0.00195 0.00397 0.01844 -0.01695 0.01610 0.00605 0.00058 0.00019 -0.00017 0.00021 0.00018 0.00011 -0.00018 0.00016 0.00067 0.00028 0.00065 0.06074 -0.00447 -0.00750 -0.00050 0.00003 -0.00035 0.00022 -0.00033 0.00017 -0.00031 -0.00012 -0.00139 -0.00002 -0.00007 -0.00002 0.00004 -0.00002 0.00003 0.00015 -0.00713 -0.00110 -0.00002 -0.00059 0.00003 -0.00079 0.00011 -0.00007 0.00007 -0.00006 -0.00000 0.00289 3.18329 -1.18546 0.06763 -2.22853 1.06069 0.06487 -1.62356 -0.07905 0.38617 -2.45939 0.12894 -1.20304 2.19198 4.46250 5.95785 -5.47790 5.20348 6.80300 2.60111 0.84043 -0.76724 0.93524 0.82388 0.50322 -0.80534 0.71648 3.01588 1.26144 2.90761 -36.82102 -19.95996 -2.42332 -0.56609 0.03107 -0.38792 0.24525 -0.36786 0.18896 -0.35388 -0.13339 -1.56273 -0.06988 -0.32408 -0.07457 0.17108 -0.10137 0.12813 0.67645 -2.30372 -1.23324 -0.01886 -0.66520 0.03549 -0.88457 0.50606 -0.31082 0.29382 -0.27475 -0.01327 0.00103 1.13588 -0.42300 0.02413 -0.79519 0.37848 0.02315 -0.57933 -0.02821 0.13779 -0.87757 0.04601 -0.42928 0.78215 1.59233 2.12591 -1.95465 1.85673 2.42748 0.92814 0.29989 -0.27377 0.33372 0.29398 0.17956 -0.28737 0.25566 1.07614 0.45011 1.03751 -13.13865 -7.12221 -0.86470 -0.20200 0.01109 -0.13842 0.08751 -0.13126 0.06742 -0.12627 -0.04760 -0.55762 -0.02493 -0.11564 -0.02661 0.06104 -0.03617 0.04572 0.24138 -0.82202 -0.44005 -0.00673 -0.23736 0.01266 -0.31564 0.18057 -0.11091 0.10484 -0.09804 -0.00473 0.00096 1.06183 -0.39543 0.02256 -0.74336 0.35381 0.02164 -0.54156 -0.02637 0.12881 -0.82036 0.04301 -0.40129 0.73117 1.48853 1.98732 -1.82723 1.73569 2.26924 0.86764 0.28034 -0.25592 0.31196 0.27482 0.16786 -0.26863 0.23899 1.00599 0.42077 0.96987 -12.28217 -6.65793 -0.80833 -0.18883 0.01037 -0.12940 0.08181 -0.12270 0.06303 -0.11804 -0.04449 -0.52127 -0.02331 -0.10810 -0.02487 0.05706 -0.03381 0.04274 0.22564 -0.76844 -0.41136 -0.00629 -0.22189 0.01184 -0.29506 0.16880 -0.10368 0.09801 -0.09165 -0.00443 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 -0.271183 -0.001902 -0.006295 -0.000848 -0.009035 -0.014297 -0.000761 -0.008398 -0.000234 -0.011316 -0.007571 -0.000149 -0.005840 -0.001261 -0.016614 -0.018965 -0.002389 -0.020571 -0.013968 -0.001027 -0.000653 -0.000963 -0.000881 -0.000520 -0.000549 -0.000485 -0.000497 -0.001131 -0.006445 -0.005334 -0.312193 0.008040 0.000656 0.003830 0.000208 0.002770 0.000351 0.001615 0.000507 0.002563 0.001909 0.011278 -0.000856 0.000494 0.000521 0.000394 0.000677 0.001823 0.009727 0.004077 0.008010 0.001567 0.003047 0.001232 0.006326 0.004990 0.001457 0.000834 0.001131 0.002545 0.128443 0.006098 0.003896 0.001007 0.006189 0.005861 -0.001240 0.002796 -0.001184 0.004409 0.005928 0.000730 0.004102 0.005210 0.014783 0.046243 0.003176 0.046360 0.015679 0.001944 0.000653 0.000433 -0.000577 -0.000051 -0.000663 0.000321 0.000609 0.002016 0.008465 0.007064 0.780419 -0.015279 -0.000841 -0.002441 -0.000097 -0.001617 -0.000073 -0.001063 -0.000162 -0.001416 -0.000940 -0.007597 -0.000424 -0.000359 -0.000281 -0.000213 -0.000342 -0.000914 -0.005352 -0.001739 -0.005172 -0.001169 -0.001275 -0.000339 -0.001779 -0.004350 -0.001036 -0.000399 -0.000252 0.000826 0.142739 -0.004196 0.002399 -0.000159 0.002846 0.008436 0.002001 0.005603 0.001418 0.006907 0.001643 -0.000580 0.001738 -0.003948 0.001832 -0.027278 -0.000786 -0.025789 -0.001711 -0.000917 -0.000000 0.000530 0.001458 0.000571 0.001212 0.000165 -0.000112 -0.000885 -0.002020 -0.001730 -0.468227 0.007239 0.000185 -0.001389 -0.000111 -0.001153 -0.000278 -0.000551 -0.000345 -0.001146 -0.000969 -0.003682 0.001280 -0.000135 -0.000240 -0.000180 -0.000335 -0.000909 -0.004375 -0.002338 -0.002839 -0.000398 -0.001772 -0.000893 -0.004547 -0.000640 -0.000420 -0.000435 -0.000879 -0.003371 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 -0.129470 -0.003046 -0.003468 0.000320 -0.003451 -0.006199 0.000545 -0.004186 -0.000144 -0.008721 -0.006549 -0.000568 -0.003843 -0.002706 -0.005167 -0.021026 -0.002187 -0.019049 -0.010648 -0.001065 -0.000303 -0.000109 0.000171 -0.000189 -0.000295 -0.000787 -0.000502 -0.000747 -0.002546 -0.004182 -0.438660 0.007211 0.001175 0.003588 0.001094 0.000786 0.000262 0.000214 -0.000107 -0.000159 -0.000106 0.000672 0.003505 0.000894 0.000325 0.000043 -0.000114 -0.000629 -0.004526 0.001655 0.001176 -0.000556 0.001885 0.001078 0.005599 -0.004123 -0.000305 0.000341 0.001155 0.005825 0.121498 -0.000996 0.001223 -0.000435 0.000635 0.002466 0.000153 0.003543 0.000969 0.007609 0.005120 0.000470 0.003257 -0.000525 0.002957 0.000196 -0.001192 -0.003014 0.005180 0.000194 -0.000021 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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) GINC-N264 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ru_3a1_5_OH/Ru_3a1_5_OH.com auto generated 2 2 Version=ES64L-G09RevE.01 State=2-A HF=-1562.1703023 S2=0.758289 S2-1=0. 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