Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 186 C1[X(C31H24N7ORu)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 587.4480000000001 2 2 AuxInfo=1/1/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;38,39,37,40,35,34,36,41,33,42;54,55,53,56,51,50,52,57,49,58;31;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;;/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;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:64RuC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/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;s1;s49;s50;s51;s52;s53;s54;s55;s52s56;s49s57;s50;s51;s53;s54;s55;s56;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/409031/Gau-20464.inp" -scrdir="/localscratch/409031/" chk=Ru_3a1_1_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_1_OH/Ru_3a1_1_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 61 62 63 64 102 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 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 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 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 14.0030740 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 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 2 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 (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= 30135 NPrTT= 166387 LenC2= 22334 LenP2D= 67775. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 727 RedAO= T EigKep= 3.97D-05 NBF= 727 NBsUse= 727 1.00D-06 EigRej= -1.00D+00 NBFU= 727 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 32 43 44 45 46 47 48 59 60 61 62 63 64 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 50 51 52 53 54 55 56 57 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 31 6-31+g(d) 16 17 18 33 42 49 58 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 7 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 7 No pseudopotential on this center. 50 6 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 7 No pseudopotential on this center. 59 1 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. 0.10000e-02 0.10000e-05 F 1 576 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 64 64 64 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 C31H24N7ORu(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 0 587.4480000000001 AuxInfo=1/1/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;38,39,37,40,35,34,36,41,33,42;54,55,53,56,51,50,52,57,49,58;31;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;;/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;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:64RuC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/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;s1;s49;s50;s51;s52;s53;s54;s55;s52s56;s49s57;s50;s51;s53;s54;s55;s56;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1274905 0.0679313 0.0639127 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= 728 728 728 728 728 MxSgAt= 64 MxSgA2= 64. 1 open 1 1 1 -1747.95623614146 -1747.96635828385 -0.010122142387 -1747.96580569038 0.000552593463 -1747.96696023788 -0.001154547493 -1747.96698227411 -0.000022036234 -1747.96699137991 -0.000009105798 -1747.96699436582 -0.000002985912 -1747.96699500550 -0.000000639683 -1747.96699518527 -0.000000179770 -1747.96699523886 -0.000000053582 -1747.96699525373 -0.000000014870 -1747.96699525516 -0.000000001430 -1747.96699525607 -0.000000000914 -1747.96699525639 -0.000000000319 -1747.96699525667 -0.000000000277 -1747.96699525683 -0.000000000162 -1747.96699525684 -0.000000000014 -1747.96699525682 0.000000000025 -1747.96699526 18 0.7548 1.674631603576e+03 -1.351446745603e+04 5.323965195339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1825831 IEndB= 1825831 NGot= 13421772800 MDV= 13420546406 LenX= 13420546406 LenY= 13419951194 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. 0.7548 alpha 136 137 138 139 140 141 142 143 144 145 146 O O O O O O V V V V V -0.262507 -0.256055 -0.254022 -0.250571 -0.246926 -0.245495 -0.098174 -0.095951 -0.092029 -0.084113 -0.052695 1.608739 1.289190 1.411578 1.894095 2.151204 2.619087 1.669918 1.676801 1.716181 1.495622 1.559478 beta 136 137 138 139 140 141 142 143 144 145 146 O O O O O V V V V V V -0.260076 -0.255604 -0.253392 -0.242835 -0.237257 -0.121870 -0.098356 -0.095549 -0.091498 -0.083677 -0.052386 1.354930 1.259363 1.259486 2.164036 2.292062 2.614831 1.671078 1.691237 1.725019 1.505548 1.508419 1.674631603576D+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 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 N H H H H H H N C C C C C C C C N 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 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 14 1 1 1 1 1 1 -0.00001 0.00137 -0.00050 0.00003 -0.00179 0.00009 -0.00015 -0.00054 0.00013 0.00133 -0.00112 -0.00004 -0.00055 0.00290 0.00571 0.02157 -0.01013 0.02542 0.00175 0.00051 0.00005 -0.00010 0.00006 0.00006 0.00021 -0.00009 0.00008 0.00040 0.00047 0.00011 0.05271 -0.00329 -0.00793 -0.00059 -0.00003 -0.00020 0.00012 -0.00017 0.00009 -0.00011 -0.00032 -0.00384 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00907 -0.00078 -0.00004 -0.00022 0.00019 -0.00024 0.00014 -0.00016 -0.00001 -0.00201 0.00000 -0.00005 -0.00001 0.00003 -0.00001 0.00002 0.00256 1.54176 -0.56158 0.03842 -2.01087 0.10302 -0.16604 -0.60925 0.15104 1.49398 -1.26348 -0.05000 -0.62125 3.26119 6.42313 6.97027 -3.27281 8.21352 1.96734 2.29162 0.24061 -0.42672 0.28213 0.28448 0.95792 -0.42023 0.34900 1.79989 2.10668 0.47331 -31.95376 -14.72328 -2.56369 -0.66466 -0.03749 -0.22980 0.13697 -0.19357 0.10361 -0.12570 -0.35776 -1.24082 -0.02779 -0.18164 -0.05655 0.08548 -0.04528 0.05839 -2.93008 -0.87572 -0.03938 -0.25071 0.21052 -0.27058 0.15339 -0.17950 -0.01212 -0.64787 0.00444 -0.24557 -0.06015 0.11945 -0.05884 0.08485 0.00091 0.55014 -0.20039 0.01371 -0.71753 0.03676 -0.05925 -0.21740 0.05389 0.53309 -0.45084 -0.01784 -0.22168 1.16367 2.29193 2.48716 -1.16782 2.93079 0.70200 0.81771 0.08586 -0.15227 0.10067 0.10151 0.34181 -0.14995 0.12453 0.64225 0.75171 0.16889 -11.40190 -5.25363 -0.91479 -0.23717 -0.01338 -0.08200 0.04887 -0.06907 0.03697 -0.04485 -0.12766 -0.44275 -0.00991 -0.06482 -0.02018 0.03050 -0.01616 0.02083 -1.04553 -0.31248 -0.01405 -0.08946 0.07512 -0.09655 0.05473 -0.06405 -0.00433 -0.23117 0.00158 -0.08762 -0.02146 0.04262 -0.02100 0.03028 0.00085 0.51428 -0.18732 0.01281 -0.67075 0.03436 -0.05538 -0.20323 0.05038 0.49834 -0.42145 -0.01668 -0.20723 1.08782 2.14253 2.32503 -1.09169 2.73974 0.65624 0.76440 0.08026 -0.14234 0.09411 0.09489 0.31953 -0.14017 0.11641 0.60038 0.70271 0.15788 -10.65863 -4.91116 -0.85515 -0.22171 -0.01251 -0.07665 0.04569 -0.06457 0.03456 -0.04193 -0.11933 -0.41389 -0.00927 -0.06059 -0.01886 0.02851 -0.01510 0.01948 -0.97737 -0.29211 -0.01313 -0.08363 0.07022 -0.09026 0.05117 -0.05988 -0.00404 -0.21610 0.00148 -0.08191 -0.02006 0.03985 -0.01963 0.02830 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 -0.344244 -0.001235 -0.004875 -0.000848 -0.008340 -0.010700 -0.001141 -0.005573 -0.001080 -0.011662 -0.007502 -0.000858 -0.004298 -0.002373 -0.014382 -0.026697 -0.006491 -0.025145 -0.013539 -0.001094 -0.000654 -0.000968 -0.000954 -0.000654 -0.000927 -0.000885 -0.000662 -0.001257 -0.006142 -0.006009 -0.429886 0.035094 0.005044 0.006060 0.001689 0.002734 0.000666 0.001284 0.000606 0.001997 0.002010 0.009949 0.002495 0.001210 0.000722 0.000427 0.000520 0.001315 0.004455 0.006252 0.001540 0.003045 0.000633 0.001503 0.000520 0.002141 0.002414 0.011745 0.002229 0.001185 0.000733 0.000410 0.000519 0.001153 0.175826 0.003842 0.004030 0.002665 0.010529 0.009592 0.000692 0.001981 -0.001943 -0.001055 -0.000950 -0.000939 0.002073 0.003362 0.020983 0.028571 -0.003392 0.051279 0.000692 0.001041 0.001077 0.001743 0.000747 -0.000054 -0.000993 -0.000696 0.000247 0.001996 0.009666 0.003334 0.834197 -0.013060 -0.002063 -0.004323 -0.000708 -0.002142 0.000088 -0.001322 -0.000048 -0.001499 -0.000753 -0.008164 -0.003677 -0.000859 -0.000377 -0.000235 -0.000276 -0.000844 -0.003479 -0.001592 -0.001166 -0.000276 -0.000995 0.000408 -0.000681 -0.000075 -0.001694 -0.000472 0.001562 -0.000328 -0.000356 -0.000156 -0.000213 -0.000238 0.168418 -0.002608 0.000845 -0.001817 -0.002189 0.001108 0.000449 0.003592 0.003023 0.012717 0.008451 0.001797 0.002225 -0.000989 -0.006601 -0.001874 0.009883 -0.026135 0.012846 0.000053 -0.000423 -0.000774 0.000207 0.000708 0.001920 0.001581 0.000415 -0.000739 -0.003524 0.002675 -0.404311 -0.022035 -0.002981 -0.001737 -0.000982 -0.000592 -0.000755 0.000037 -0.000558 -0.000498 -0.001258 -0.001784 0.001182 -0.000351 -0.000345 -0.000191 -0.000243 -0.000471 -0.000976 -0.004660 -0.000374 -0.002769 0.000362 -0.001911 0.000161 -0.002066 -0.000720 -0.011273 -0.003792 -0.000858 -0.000377 -0.000254 -0.000305 -0.000916 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 -0.079869 -0.001979 -0.002041 -0.000369 -0.002991 -0.003887 0.000162 -0.000872 0.000260 -0.003621 -0.001769 -0.000129 -0.001381 -0.002043 -0.002644 -0.014154 0.000353 -0.017340 -0.005342 -0.000693 -0.000396 -0.000392 -0.000064 -0.000003 0.000048 -0.000205 -0.000245 -0.000559 -0.001587 -0.002964 -0.215411 0.014218 0.000624 0.000543 -0.000089 0.000812 0.000044 0.000550 0.000254 0.000953 0.000699 0.004298 -0.001000 -0.000011 0.000115 0.000148 0.000291 0.000917 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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) GINC-N200 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ru_3a1_1_OH/Ru_3a1_1_OH.com auto generated 2 2 Version=ES64L-G09RevE.01 State=2-A HF=-1747.9669953 S2=0.754775 S2-1=0. 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