Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 135 C1[X(C21H18N4O3Ru)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 457.3196999999998 1 2 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,28,30,27,31,26;40,39,41,38,42,37;24;1/E:(14,15);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:47RuO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s1;s26;s27;s28;s29;s26s30;s27;s28;s29;s30;s31;s1;s37;s38;s39;s40;s37s41;s38;s39;s40;s41;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408591/Gau-69252.inp" -scrdir="/localscratch/408591/" chk=Ru_3a1_24_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_24_OH/Ru_3a1_24_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 47 102 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 16 1 14 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 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 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 2 2 1 1 1 1 1 1 1 0 1 2 0 0 0 0 0 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 (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= 16653 NPrTT= 90247 LenC2= 13928 LenP2D= 43964. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 539 RedAO= T EigKep= 2.87D-04 NBF= 539 NBsUse= 539 1.00D-06 EigRej= -1.00D+00 NBFU= 539 (5D, 7F) 17 18 19 20 21 22 23 25 32 33 34 35 36 43 44 45 46 47 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 27 28 29 30 31 38 39 40 41 42 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 4 24 6-31+g(d) 15 16 26 37 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 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 7 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 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 8 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 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 1 No pseudopotential on this center. 37 7 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. 0.10000e-02 0.10000e-05 F 1 424 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 47 47 47 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 0 457.3196999999998 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,28,30,27,31,26;40,39,41,38,42,37;24;1/E:(14,15);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:47RuO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s1;s26;s27;s28;s29;s26s30;s27;s28;s29;s30;s31;s1;s37;s38;s39;s40;s37s41;s38;s39;s40;s41;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.153557 0.000000 2.944300 1.244723 0.000000 2.110659 2.251261 1.304433 0.000000 2.934354 2.400603 1.502740 2.362821 0.000000 4.257055 2.974741 2.580333 3.678886 1.390374 0.000000 4.782312 4.362551 3.825028 4.748697 2.395598 1.399628 0.000000 4.265284 5.092619 4.255007 4.850925 2.760597 2.422473 1.395232 0.000000 2.942030 4.736881 3.664473 3.913347 2.361206 2.777201 2.408521 1.400294 0.000000 2.945512 5.882728 4.701911 4.580627 3.632872 4.238364 3.811860 2.574956 1.470946 0.000000 4.281764 7.203418 6.052242 5.976313 4.879172 5.250133 4.508674 3.122612 2.542486 1.395787 0.000000 4.846929 8.269869 7.066838 6.780117 6.042204 6.559672 5.891038 4.511267 3.795385 2.409623 1.394152 0.000000 4.342852 8.200681 6.959556 6.422646 6.191044 6.969567 6.556867 5.255174 4.227849 2.761406 2.406096 1.395612 0.000000 3.033331 7.047328 5.803403 5.140098 5.235819 6.206624 6.057524 4.908396 3.649054 2.353089 2.753583 2.403353 1.391361 0.000000 2.066531 5.809959 4.567336 4.068729 3.897858 4.861516 4.782067 3.731170 2.389953 1.372604 2.406074 2.782792 2.394162 1.348799 0.000000 2.033954 3.531683 2.377077 2.567528 1.347973 2.382710 2.748590 2.382325 1.353937 2.353582 3.678875 4.753704 4.844198 3.906059 2.561042 0.000000 5.077645 2.743858 2.830514 4.094481 2.146725 1.083607 2.175154 3.415151 3.860365 5.318993 6.327154 7.642549 8.041479 7.238714 5.890133 3.357594 0.000000 5.866397 5.079727 4.727350 5.746016 3.383897 2.158160 1.084126 2.149627 3.392809 4.712963 5.208858 6.602679 7.403575 7.019875 5.782661 3.832709 2.514801 0.000000 5.102432 6.167087 5.336653 5.890364 3.843684 3.407182 2.157599 1.083160 2.161728 2.854217 2.884484 4.249692 5.237734 5.178720 4.181894 3.364592 4.318917 2.482602 0.000000 5.090460 7.518900 6.451967 6.575974 5.126068 5.207916 4.220845 2.847463 2.790161 2.150816 1.083123 2.158312 3.395017 3.836450 3.382306 4.100868 6.243380 4.725638 2.255175 0.000000 5.930763 9.277229 8.090388 7.849788 6.999678 7.400288 6.594946 5.199750 4.687941 3.394583 2.152702 1.084198 2.160966 3.393232 3.866988 5.747381 8.474914 7.192117 4.739471 2.490340 0.000000 5.172841 9.158624 7.914004 7.280644 7.224165 8.041749 7.639671 6.331501 5.309065 3.844377 3.401151 2.169671 1.083631 2.140635 3.361358 5.876338 9.110083 8.478059 6.271457 4.311274 2.517730 0.000000 3.064063 7.215995 5.996225 5.126452 5.690193 6.806216 6.836931 5.789269 4.454114 3.308695 3.835289 3.403344 2.173599 1.082998 2.064820 4.432219 7.786063 7.846334 6.162121 4.917671 4.316661 2.501243 0.000000 1.966677 5.566561 4.503709 3.315902 4.840161 6.196600 6.743086 6.136329 4.758052 4.323023 5.427462 5.521749 4.548669 3.182346 3.030035 3.995743 6.956573 7.826867 6.875370 6.409556 6.556664 5.026442 2.528369 0.000000 2.483009 5.942218 4.914406 3.728324 5.275305 6.617457 7.156318 6.539441 5.173686 4.694433 5.742425 5.761649 4.736614 3.428003 3.403973 4.446117 7.366149 8.232009 7.255251 6.734982 6.768858 5.133943 2.700758 0.973812 0.000000 2.115767 4.618673 3.592841 2.938795 3.622439 4.762059 5.257547 4.810476 3.684070 3.709439 4.873117 5.386904 4.916880 3.769473 3.027548 2.972081 5.494777 6.261739 5.579475 5.612262 6.399295 5.669832 3.772906 2.906201 2.629499 0.000000 3.098780 5.479178 4.479520 4.097202 4.131422 4.999566 5.191901 4.600255 3.654025 3.551887 4.447835 4.944329 4.673025 3.827924 3.194392 3.392687 5.794180 6.098104 5.178852 5.083789 5.847546 5.424912 4.062058 3.964603 3.610161 1.352298 0.000000 4.406790 6.265959 5.434648 5.116207 5.189532 5.913658 6.105526 5.631435 4.877356 4.822229 5.553223 5.970262 5.723908 5.017830 4.537501 4.648117 6.584965 6.898879 6.133997 6.092003 6.761041 6.360112 5.177816 5.049509 4.504277 2.401729 1.390954 0.000000 4.906437 6.289549 5.629407 5.213212 5.737137 6.543469 6.977147 6.687193 5.898570 5.952964 6.815750 7.214097 6.818551 5.961000 5.493397 5.400932 7.063461 7.779371 7.306021 7.399630 8.047791 7.394111 5.915597 5.273562 4.603924 2.794388 2.404124 1.395850 0.000000 4.318389 5.521075 4.918178 4.317463 5.360134 6.350147 7.020755 6.830400 5.907963 6.040853 7.100613 7.524977 6.982820 5.910121 5.382380 5.127233 6.805198 7.906752 7.597493 7.776180 8.461892 7.571195 5.701173 4.489487 3.837489 2.404650 2.743876 2.400721 1.395892 0.000000 2.974419 4.634056 3.854107 3.076507 4.333695 5.490104 6.209362 5.967409 4.909359 5.043227 6.224998 6.691965 6.111529 4.910273 4.280619 4.003353 6.031639 7.183190 6.801735 6.961689 7.700060 6.767591 4.693840 3.247779 2.766287 1.354061 2.326241 2.740357 2.402025 1.390813 0.000000 3.156338 5.809612 4.729041 4.467363 4.053960 4.790242 4.709719 3.892207 2.976613 2.684770 3.426595 3.974015 3.901426 3.259859 2.603201 3.107050 5.704313 5.590730 4.324787 4.032019 4.847885 4.735724 3.759124 4.225198 4.037360 2.080711 1.082889 2.156710 3.393872 3.826361 3.292951 0.000000 5.238352 7.087955 6.264157 6.058881 5.827668 6.375359 6.360145 5.814922 5.229977 5.104027 5.593400 5.965589 5.879723 5.413324 5.020586 5.251690 7.065251 7.046665 6.147094 6.012568 6.620867 6.476583 5.696870 5.941528 5.409399 3.368052 2.140654 1.083995 2.169336 3.397566 3.823484 2.475371 0.000000 5.990798 7.129970 6.571537 6.211528 6.693196 7.404819 7.812903 7.569064 6.872498 6.932247 7.711730 8.073762 7.704859 6.929782 6.522372 6.423966 7.857137 8.542889 8.136837 8.245050 8.843952 8.223661 6.875075 6.288337 5.563870 3.879234 3.394081 2.161344 1.084846 2.161226 3.392425 4.302738 2.516579 0.000000 5.103509 5.867685 5.441366 4.810824 6.098216 7.089610 7.877321 7.789960 6.880509 7.061225 8.155207 8.563413 7.959177 6.844253 6.346605 5.999745 7.430232 8.745732 8.598315 8.841078 9.508688 8.502942 6.534178 5.068193 4.387778 3.371377 3.826963 3.397880 2.169929 1.083966 2.141658 4.908971 4.319330 2.517266 0.000000 2.916374 4.283127 3.594141 2.602014 4.396333 5.651535 6.533061 6.383073 5.280385 5.471669 6.740793 7.207705 6.542175 5.235008 4.598784 4.190971 6.111562 7.533356 7.294048 7.513441 8.255351 7.179890 4.891187 2.924597 2.580765 2.072612 3.286641 3.823222 3.398314 2.165776 1.083789 4.147997 4.905646 4.310071 2.490628 0.000000 2.108104 4.637981 3.611463 2.938611 3.657012 4.818348 5.325021 4.870323 3.717097 3.716071 4.868739 5.368918 4.889444 3.741430 3.017843 2.988731 5.553242 6.338734 5.646632 5.611700 6.379231 5.636347 3.734470 2.779130 3.708220 4.218124 5.164225 6.502305 6.998255 6.299519 4.913953 5.032522 7.288659 8.080284 6.960113 4.544383 0.000000 3.096197 5.436682 4.443411 4.061354 4.113629 5.004656 5.224686 4.643461 3.671725 3.569779 4.459399 4.959730 4.694184 3.849688 3.214320 3.374536 5.795118 6.142564 5.244137 5.086941 5.860132 5.447736 4.082435 3.878070 4.793944 5.169952 5.896908 7.281412 7.958960 7.410556 6.050204 5.531216 7.940394 9.042556 8.151748 5.800842 1.351833 0.000000 4.402587 6.246255 5.420266 5.090302 5.201627 5.961199 6.186107 5.713248 4.916772 4.844569 5.565831 5.974421 5.723597 5.017507 4.548149 4.650183 6.631744 6.999755 6.242226 6.102808 6.761760 6.355512 5.168843 4.926523 5.884844 6.506442 7.281075 8.662632 9.300614 8.680751 7.301525 6.919182 9.331131 10.385392 9.360572 6.939244 2.401742 1.391152 0.000000 4.898070 6.338321 5.670679 5.218084 5.806302 6.662592 7.120427 6.808817 5.962397 5.971588 6.817756 7.185794 6.768147 5.913560 5.481670 5.436183 7.194605 7.950850 7.446843 7.412575 8.014161 7.325677 5.845783 5.096741 6.067701 6.996610 7.953841 9.296432 9.756955 8.961161 7.571464 7.755379 10.069777 10.833410 9.506397 7.021149 2.794300 2.403933 1.395701 0.000000 4.305782 5.631082 5.008493 4.354828 5.468008 6.507488 7.186294 6.960099 5.979408 6.051668 7.091551 7.474632 6.900150 5.830111 5.352396 5.183797 6.983632 8.098859 7.735500 7.785089 8.405963 7.463244 5.588749 4.276138 5.210543 6.291732 7.399855 8.671702 8.956719 8.027058 6.657489 7.387138 9.540293 10.010602 8.463798 5.977613 2.403675 2.742785 2.400312 1.396046 0.000000 2.960855 4.740560 3.946956 3.124153 4.435137 5.624930 6.344248 6.071736 4.969421 5.048068 6.212326 6.644131 6.035199 4.833071 4.247779 4.057982 6.182114 7.335003 6.907822 6.964812 7.648586 6.671404 4.587106 3.039550 3.966452 4.905629 6.038442 7.291944 7.567288 6.658521 5.281539 6.089316 8.177760 8.623494 7.139054 4.649148 1.353286 2.325389 2.740422 2.402520 1.390743 0.000000 3.161313 5.710579 4.642792 4.407568 3.969587 4.711124 4.658281 3.870137 2.949085 2.708331 3.455018 4.039064 3.996270 3.354110 2.663145 3.041129 5.617229 5.546284 4.334781 4.030071 4.908201 4.841556 3.858790 4.204430 5.019734 5.046412 5.538605 6.925972 7.766713 7.404135 6.108007 4.997413 7.463324 8.835080 8.247257 6.049591 2.081374 1.082593 2.155163 3.392532 3.825030 3.292606 0.000000 5.236131 7.033759 6.222096 6.017755 5.810302 6.387607 6.412522 5.880224 5.256991 5.130630 5.615750 5.992708 5.911304 5.441114 5.044882 5.236034 7.071643 7.119414 6.248332 6.025311 6.645774 6.511084 5.721151 5.841939 6.779107 7.295623 7.943002 9.333574 10.075944 9.551110 8.189345 7.460040 9.918410 11.157129 10.283456 7.903138 3.367907 2.140772 1.084029 2.169510 3.397488 3.823554 2.472998 0.000000 5.982339 7.185189 6.616959 6.217371 6.768614 7.537416 7.973434 7.703912 6.941967 6.953200 7.715382 8.043313 7.649616 6.878929 6.510400 6.462373 8.005471 8.738301 8.294921 8.261525 8.807105 8.147005 6.799663 6.105328 7.069978 8.078304 9.037613 10.381229 10.832984 10.014166 8.626689 8.824411 11.151222 11.907537 10.529143 8.039256 3.879138 3.394020 2.161278 1.084838 2.161630 3.392947 4.301236 2.516999 0.000000 5.089251 6.026073 5.565817 4.869093 6.234220 7.283312 8.073224 7.937556 6.961875 7.070527 8.141864 8.498613 7.853643 6.743545 6.307338 6.070776 7.656001 8.974090 8.751844 8.851359 9.436702 8.363763 6.392932 4.833572 5.700872 6.948526 8.138198 9.348783 9.498805 8.459944 7.133597 8.228034 10.270310 10.522685 8.774168 6.333073 3.370407 3.825920 3.397453 2.169860 1.084019 2.141532 4.907716 4.319314 2.517473 0.000000 2.900494 4.453872 3.740637 2.700316 4.529855 5.814023 6.681636 6.490307 5.344030 5.470518 6.720839 7.144985 6.443474 5.134801 4.552589 4.263148 6.297958 7.698059 7.395592 7.514433 8.188749 7.055701 4.752742 2.688792 3.484033 4.530497 5.784969 6.926237 7.013635 5.974873 4.644074 6.027466 7.888622 8.033284 6.335482 3.867054 2.071906 3.285546 3.822787 3.398120 2.165102 1.083256 4.147863 4.905213 4.309886 2.489882 0.000000 C21H18N4O3Ru(1+,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 0 457.3196999999998 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,28,30,27,31,26;40,39,41,38,42,37;24;1/E:(14,15);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:47RuO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s1;s26;s27;s28;s29;s26s30;s27;s28;s29;s30;s31;s1;s37;s38;s39;s40;s37s41;s38;s39;s40;s41;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1936060 0.1565463 0.1418959 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= 564 564 566 566 566 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1349.67728154927 -1349.68461215386 -0.007330604590 -1349.68393843805 0.000673715803 -1349.68527571637 -0.001337278319 -1349.68529163942 -0.000015923050 -1349.68530552061 -0.000013881185 -1349.68530695277 -0.000001432162 -1349.68530733858 -0.000000385815 -1349.68530744524 -0.000000106653 -1349.68530747080 -0.000000025560 -1349.68530747874 -0.000000007946 -1349.68530747976 -0.000000001021 -1349.68530748005 -0.000000000289 -1349.68530748020 -0.000000000145 -1349.68530748024 -0.000000000037 -1349.68530748029 -0.000000000052 -1349.68530748031 -0.000000000026 -1349.68530748031 0.000000000006 -1349.68530748034 -0.000000000033 -1349.68530748 19 0.7541 1.279068587844e+03 -9.237070727097e+03 3.536193940366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1014621 IEndB= 1014621 NGot= 13421772800 MDV= 13421090160 LenX= 13421090160 LenY= 13420762404 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. 0.7541 alpha 101 102 103 104 105 106 107 108 109 110 111 O O O O O O V V V V V -0.277800 -0.275944 -0.266984 -0.250295 -0.238194 -0.236898 -0.090148 -0.075759 -0.053294 -0.048967 -0.043705 1.160531 1.190329 1.304589 2.419288 2.386491 2.767005 1.678347 1.612520 1.538124 1.522070 1.725748 beta 101 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V V -0.277584 -0.275927 -0.266944 -0.238868 -0.227037 -0.112661 -0.089580 -0.075714 -0.053527 -0.049014 -0.043085 1.187128 1.196709 1.290364 2.415668 2.386710 2.671827 1.693227 1.614614 1.537368 1.524658 1.697856 1.279068587844D+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 Ru O C O C C C C C C C C C C N N H H H H H H H O H N C C C C C 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 13 13 13 13 14 14 1 1 1 1 1 1 1 17 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 -0.00001 0.00083 -0.00091 0.01604 -0.00010 -0.00050 -0.00051 -0.00010 -0.00017 -0.00133 -0.00006 -0.00068 0.00155 0.00286 0.01399 -0.00846 0.00035 0.00007 0.00005 -0.00010 0.00007 0.00046 0.00012 0.04162 -0.00275 -0.00728 -0.00055 -0.00004 -0.00027 -0.00001 -0.00091 -0.00002 -0.00004 0.00003 -0.00005 -0.00001 -0.00746 -0.00053 -0.00005 -0.00028 -0.00005 -0.00102 -0.00002 -0.00004 0.00003 -0.00004 -0.00001 0.00263 -0.50361 -1.01795 -9.72125 -0.11156 -0.56358 -0.57544 -0.10976 -0.18679 -1.49957 -0.07044 -0.76471 1.74614 3.21030 4.52066 -2.73318 1.57461 0.30450 0.20622 -0.45809 0.33000 2.07751 0.54032 -25.23172 -12.30971 -2.35216 -0.62024 -0.04699 -0.30525 -0.01533 -1.02415 -0.10573 -0.19501 0.13353 -0.20272 -0.02982 -2.41095 -0.59620 -0.05452 -0.31475 -0.05539 -1.14641 -0.10506 -0.19936 0.12520 -0.19894 -0.02815 0.00094 -0.17970 -0.36323 -3.46878 -0.03981 -0.20110 -0.20533 -0.03916 -0.06665 -0.53509 -0.02514 -0.27287 0.62307 1.14552 1.61308 -0.97527 0.56186 0.10865 0.07358 -0.16346 0.11775 0.74131 0.19280 -9.00330 -4.39241 -0.83931 -0.22132 -0.01677 -0.10892 -0.00547 -0.36544 -0.03773 -0.06959 0.04765 -0.07234 -0.01064 -0.86029 -0.21274 -0.01945 -0.11231 -0.01976 -0.40907 -0.03749 -0.07114 0.04467 -0.07099 -0.01004 0.00088 -0.16799 -0.33955 -3.24266 -0.03721 -0.18799 -0.19195 -0.03661 -0.06231 -0.50020 -0.02350 -0.25508 0.58245 1.07084 1.50793 -0.91169 0.52523 0.10157 0.06879 -0.15280 0.11008 0.69298 0.18023 -8.41639 -4.10608 -0.78460 -0.20689 -0.01568 -0.10182 -0.00511 -0.34162 -0.03527 -0.06505 0.04454 -0.06762 -0.00995 -0.80421 -0.19887 -0.01819 -0.10499 -0.01847 -0.38240 -0.03504 -0.06650 0.04176 -0.06636 -0.00939 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 -0.374459 -0.014231 -0.010969 -0.127525 -0.016395 -0.000908 -0.006775 -0.000671 -0.012365 -0.010366 -0.000399 -0.006446 -0.001552 -0.017041 -0.021851 -0.008694 -0.001098 -0.000725 -0.000960 -0.000992 -0.000736 -0.001258 -0.006820 -0.373798 0.019544 0.004235 0.007344 0.001775 0.003205 0.001811 0.008069 0.003814 0.001469 0.001091 0.001400 0.003005 0.003697 0.007258 0.001737 0.003234 0.001815 0.008189 0.003671 0.001457 0.001103 0.001434 0.002966 0.186339 0.004659 0.001627 0.265412 0.009252 -0.001794 0.002211 -0.000872 0.006315 0.008299 0.001354 0.004860 0.005296 0.011030 0.048160 -0.006133 -0.000828 -0.000276 -0.000134 0.001094 0.001009 0.001929 0.007226 0.730411 -0.014765 -0.002927 -0.002596 -0.001238 -0.000591 -0.001193 -0.003124 -0.000854 -0.000684 -0.000505 -0.000530 0.000462 -0.002664 -0.002952 -0.001200 -0.000815 -0.001088 -0.003446 -0.001292 -0.000729 -0.000520 -0.000532 0.000466 0.188120 0.009572 0.009342 -0.137886 0.007144 0.002702 0.004564 0.001543 0.006050 0.002067 -0.000954 0.001587 -0.003744 0.006011 -0.026310 0.014827 0.001926 0.001001 0.001094 -0.000101 -0.000272 -0.000671 -0.000407 -0.356613 -0.004779 -0.001307 -0.004748 -0.000537 -0.002615 -0.000618 -0.004945 -0.002961 -0.000785 -0.000587 -0.000870 -0.003467 -0.001032 -0.004306 -0.000536 -0.002420 -0.000727 -0.004742 -0.002379 -0.000729 -0.000583 -0.000902 -0.003432 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 0.005412 0.000381 0.000337 -0.001036 0.000465 0.000061 -0.000044 -0.000077 -0.000044 0.000018 -0.000049 0.000140 0.000057 0.000665 0.000529 0.000155 0.000031 -0.000009 -0.000052 -0.000017 0.000010 0.000062 0.000223 -0.008974 -0.000639 -0.001779 -0.002501 -0.000795 0.000141 0.001207 0.004123 -0.005026 -0.000762 0.000089 0.001178 0.007599 0.001739 0.002146 0.000742 -0.000258 -0.001284 -0.004558 0.004590 0.000688 -0.000118 -0.001215 -0.007922 -0.021191 -0.001186 -0.000692 0.000263 -0.000838 -0.000133 -0.000493 -0.000046 -0.000620 -0.000351 0.000020 -0.000233 0.000058 -0.000858 0.000053 -0.000066 -0.000116 -0.000065 -0.000075 -0.000007 -0.000011 -0.000034 -0.000278 0.004113 0.028054 -0.001285 -0.001140 -0.000503 0.000143 0.000443 0.001555 -0.002581 -0.000400 0.000023 0.000517 0.003291 0.002213 0.001941 0.000659 0.000087 -0.000337 -0.001196 0.003282 0.000557 0.000042 -0.000509 -0.003424 0.009318 -0.007740 -0.009619 0.031396 -0.007949 -0.000981 0.000694 0.001979 0.007551 0.006752 0.001935 0.000682 -0.000675 -0.013453 -0.002620 -0.000310 -0.000862 0.000250 0.001415 0.001484 0.000321 -0.000964 -0.005969 0.090514 0.001566 -0.001052 0.001263 -0.000436 0.001268 -0.000382 0.001390 0.001369 0.000078 0.000051 0.000185 0.002059 -0.001202 0.001588 -0.000467 0.001411 -0.000480 0.001405 0.001680 0.000107 0.000054 0.000173 0.001990 0.9992 -0.0103 0.0378 0.0325 0.7539 -0.6561 -0.0217 0.6569 0.7537 -0.3753 0.1785 0.1969 9.196 -4.373 -4.823 3.282 -1.56 -1.721 3.068 -1.459 -1.609 1 Ru 99 0.9988 2.0E-4 0.0497 -0.0295 0.8079 0.5886 -0.04 -0.5893 0.8069 -0.0143 -0.001 0.0153 1.034 0.072 -1.106 0.369 0.026 -0.395 0.345 0.024 -0.369 2 O 17 0.9994 -0.0012 0.0335 -0.0178 0.8285 0.5596 -0.0284 -0.5599 0.8281 -0.011 -0.0049 0.0159 -1.475 -0.655 2.13 -0.526 -0.234 0.76 -0.492 -0.218 0.71 3 C 13 -0.0267 -0.0772 0.9967 0.9996 5.0E-4 0.0268 -0.0026 0.997 0.0771 -0.1403 -0.1275 0.2678 10.154 9.227 -19.381 3.623 3.292 -6.916 3.387 3.078 -6.465 4 O 17 0.9994 -0.0079 0.0329 -0.0195 0.6597 0.7513 0.0276 0.7515 -0.6592 -0.0164 2.0E-4 0.0162 -2.204 0.025 2.179 -0.787 0.009 0.778 -0.735 0.008 0.727 5 C 13 -0.0295 0.9787 0.2034 0.9989 0.0213 0.0425 -0.0372 -0.2044 0.9782 -0.002 -9.0E-4 0.0029 -0.268 -0.122 0.391 -0.096 -0.044 0.139 -0.089 -0.041 0.13 6 C 13 0.9991 0.0015 0.0433 0.0099 0.9651 -0.2615 -0.0422 0.2617 0.9642 -0.0068 0.002 0.0048 -0.912 0.271 0.641 -0.325 0.097 0.229 -0.304 0.091 0.214 7 C 13 0.0339 0.8718 -0.4887 0.9992 -0.0182 0.0369 -0.0233 0.4896 0.8717 -0.002 -7.0E-4 0.0027 -0.266 -0.09 0.356 -0.095 -0.032 0.127 -0.089 -0.03 0.119 8 C 13 0.9991 -0.0134 0.0391 -0.0373 -0.7012 0.712 -0.0179 0.7128 0.7011 -0.0124 -0.0014 0.0137 -1.662 -0.182 1.844 -0.593 -0.065 0.658 -0.555 -0.061 0.615 9 C 13 0.9993 -0.0139 0.0358 -0.0376 -0.5389 0.8415 -0.0076 0.8422 0.5391 -0.0104 -0.0022 0.0126 -1.393 -0.301 1.694 -0.497 -0.107 0.604 -0.465 -0.1 0.565 10 C 13 -0.0251 -0.4939 0.8692 0.9996 -0.0024 0.0275 -0.0115 0.8695 0.4938 -0.0021 -4.0E-4 0.0025 -0.276 -0.053 0.329 -0.098 -0.019 0.117 -0.092 -0.018 0.11 11 C 13 0.9994 -0.0142 0.0302 -0.0323 -0.1953 0.9802 0.008 0.9806 0.1956 -0.0065 0.0015 0.005 -0.866 0.196 0.671 -0.309 0.07 0.239 -0.289 0.065 0.224 12 C 13 -0.0276 0.0742 0.9969 0.9996 -0.0055 0.0281 0.0076 0.9972 -0.074 -0.0038 -0.0016 0.0053 -0.509 -0.208 0.717 -0.182 -0.074 0.256 -0.17 -0.069 0.239 13 C 13 0.9994 -0.0082 0.0324 -0.0197 0.6395 0.7686 0.027 0.7688 -0.6389 -0.0171 -0.0052 0.0222 -2.291 -0.692 2.984 -0.818 -0.247 1.065 -0.764 -0.231 0.995 14 C 13 -0.0156 0.0352 0.9993 0.9998 -0.007 0.0159 0.0075 0.9994 -0.0351 -0.0264 -0.0219 0.0483 -1.018 -0.843 1.861 -0.363 -0.301 0.664 -0.34 -0.281 0.621 15 N 14 0.9982 -0.0599 0.002 0.0598 0.9981 0.015 -0.0029 -0.0148 0.9999 -0.0087 -0.0061 0.0148 -0.336 -0.236 0.572 -0.12 -0.084 0.204 -0.112 -0.079 0.191 16 N 14 0.9943 0.086 0.0626 -0.0998 0.9574 0.2711 -0.0366 -0.2758 0.9605 -0.0011 -0.0011 0.0022 -0.588 -0.574 1.162 -0.21 -0.205 0.415 -0.196 -0.191 0.388 17 H 1 0.9993 -2.0E-4 0.0378 0.0072 0.9827 -0.1851 -0.0371 0.1852 0.982 -7.0E-4 -3.0E-4 0.0011 -0.388 -0.173 0.561 -0.138 -0.062 0.2 -0.129 -0.058 0.187 18 H 1 0.0288 0.8362 -0.5476 0.9991 -0.0074 0.0413 -0.0305 0.5484 0.8357 -0.0011 -0.001 0.002 -0.567 -0.513 1.08 -0.202 -0.183 0.386 -0.189 -0.171 0.36 19 H 1 -0.0381 -0.5594 0.828 0.9993 -0.0165 0.0349 -0.0059 0.8287 0.5597 -0.0011 -0.001 0.0021 -0.589 -0.53 1.119 -0.21 -0.189 0.399 -0.196 -0.177 0.373 20 H 1 0.9995 -0.0112 0.0306 -0.0323 -0.2298 0.9727 0.0038 0.9732 0.23 -7.0E-4 -3.0E-4 0.0011 -0.393 -0.186 0.579 -0.14 -0.066 0.206 -0.131 -0.062 0.193 21 H 1 0.9987 -0.0043 0.0502 -0.0463 0.3143 0.9482 0.0199 0.9493 -0.3137 -0.0013 -0.001 0.0022 -0.672 -0.528 1.2 -0.24 -0.188 0.428 -0.224 -0.176 0.4 22 H 1 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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) GINC-N275 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ru_3a1_24_OH/Ru_3a1_24_OH.com auto generated 1 2 Version=ES64L-G09RevE.01 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