Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 123 C1[X(C20H14N4O4Ru)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 461.30839999999984 0 1 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:43RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408876/Gau-7443.inp" -scrdir="/localscratch/408876/" chk=Ru_3a1_27_VAC_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_27_VAC/Ru_3a1_27_VAC.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 38 39 40 41 42 43 102 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 14 12 12 12 12 12 12 12 12 14 1 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 15.9949146 15.9949146 14.0030740 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 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 2 1 1 1 2 0 0 0 0 0 0 0 0 2 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 (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= 14706 NPrTT= 82369 LenC2= 11669 LenP2D= 37807. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 523 RedAO= T EigKep= 4.43D-05 NBF= 523 NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 (5D, 7F) 14 15 16 27 28 29 30 31 32 39 40 41 42 43 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 23 24 25 34 35 36 37 38 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 4 11 12 6-31+g(d) 13 17 26 33 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 7 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 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 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 1 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 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 405 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 43 43 43 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 0 461.30839999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:43RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.118124 0.000000 2.887206 1.251374 0.000000 2.139217 2.256479 1.303034 0.000000 2.819778 2.393550 1.506203 2.381433 0.000000 4.132303 2.964820 2.589584 3.697597 1.392321 0.000000 4.657623 4.355926 3.841275 4.782598 2.409122 1.400490 0.000000 4.141781 5.094596 4.273960 4.894390 2.775741 2.422059 1.398888 0.000000 2.830814 4.750251 3.688310 3.968513 2.377022 2.773128 2.407372 1.393503 0.000000 2.900615 5.939335 4.762639 4.674084 3.684014 4.269501 3.839948 2.592044 1.505047 0.000000 2.141765 5.905169 4.660104 4.216617 3.951256 4.878766 4.773924 3.695934 2.375859 1.304608 0.000000 4.130342 7.082493 5.942957 5.920195 4.751818 5.098847 4.364333 2.975696 2.396936 1.251421 2.258744 0.000000 1.905630 3.547889 2.398012 2.616593 1.358107 2.380084 2.752177 2.382521 1.358547 2.393253 2.600570 3.546902 0.000000 4.962254 2.723559 2.833987 4.101430 2.143628 1.084160 2.172268 3.414060 3.856968 5.351196 5.915197 6.175919 3.356501 0.000000 5.741660 5.063377 4.738558 5.773941 3.393907 2.158171 1.084066 2.157355 3.393163 4.739521 5.767884 5.075833 3.836242 2.508386 0.000000 4.974729 6.171367 5.355624 5.931531 3.859484 3.414914 2.171856 1.084093 2.144709 2.838725 4.104918 2.738603 3.358539 4.328298 2.509415 0.000000 2.045823 4.695419 3.631961 2.987249 3.624706 4.781937 5.269116 4.786262 3.629520 3.635212 2.998416 4.689839 2.917154 5.537585 6.285433 5.542370 0.000000 3.054818 5.083189 4.122303 3.870063 3.774669 4.619205 4.894240 4.416187 3.528244 3.654301 3.441404 4.508904 3.154749 5.374921 5.799054 5.059026 1.369854 0.000000 4.339100 6.014543 5.209123 4.956258 4.982020 5.705959 5.960933 5.549249 4.805816 4.862647 4.651069 5.553237 4.499870 6.350721 6.761188 6.095744 2.399903 1.374762 0.000000 4.819798 6.552655 5.802700 5.302411 5.888022 6.775095 7.188360 6.796262 5.912395 5.848048 5.363689 6.597897 5.425942 7.360587 8.036727 7.393447 2.779020 2.396742 1.410374 0.000000 6.231185 7.719981 7.079888 6.609900 7.206039 8.011839 8.404488 8.049540 7.247928 7.161569 6.706495 7.815575 6.809068 8.528304 9.184532 8.589603 4.194834 3.728802 2.503724 1.418397 0.000000 6.922033 8.426513 7.830840 7.204092 8.152269 9.067662 9.564760 9.214880 8.313296 8.159077 7.538191 8.861518 7.762388 9.552751 10.389625 9.799252 4.973426 4.812555 3.739825 2.419344 1.379048 0.000000 6.472160 8.143996 7.525152 6.707365 8.025652 9.097703 9.709195 9.343286 8.298126 8.090929 7.283033 8.898948 7.607646 9.593933 10.618860 10.004721 4.730305 4.968910 4.216160 2.808821 2.434572 1.421817 0.000000 5.183180 7.093435 6.388984 5.473623 6.921340 8.083761 8.732867 8.344054 7.217983 7.010561 6.123497 7.904586 6.456267 8.624018 9.697452 9.054111 3.596177 4.122427 3.722515 2.468518 2.835148 2.436095 1.377611 0.000000 4.145007 6.183399 5.381339 4.600866 5.712168 6.817566 7.383175 6.973291 5.893678 5.754909 4.998969 6.651517 5.202999 7.416058 8.335341 7.668408 2.314952 2.701600 2.411365 1.432498 2.461969 2.806673 2.416645 1.421387 0.000000 2.831876 5.298480 4.360853 3.454234 4.701729 5.927553 6.533469 6.094286 4.905797 4.783914 3.927735 5.805164 4.107384 6.587720 7.550683 6.852199 1.317760 2.344051 2.784426 2.449879 3.724476 4.168881 3.641301 2.384538 1.362766 0.000000 3.110978 4.942234 3.968386 3.995756 3.243716 3.871983 3.938629 3.408461 2.685256 3.015035 3.183552 3.803152 2.591494 4.708466 4.810324 4.015769 2.082524 1.082071 2.156198 3.398540 4.647719 5.814726 6.042633 5.199889 3.780418 3.285278 0.000000 5.191118 6.569019 5.842428 5.779360 5.444151 5.934979 6.029389 5.653160 5.142473 5.264127 5.282419 5.783422 5.035092 6.541157 6.696917 6.077139 3.377078 2.136481 1.084797 2.178709 2.785055 4.150782 4.908244 4.633767 3.415855 3.868375 2.497298 0.000000 6.897121 8.203537 7.605048 7.287781 7.589552 8.237925 8.519723 8.188816 7.538294 7.499530 7.210589 8.042017 7.231491 8.730218 9.205374 8.645485 4.855292 4.112279 2.752040 2.163915 1.085511 2.152918 3.427400 3.920632 3.441200 4.606332 4.867382 2.591170 0.000000 8.003459 9.378766 8.838568 8.247152 9.159005 10.022472 10.499566 10.168443 9.316329 9.158525 8.570075 9.808076 8.799210 10.473095 11.283833 10.719598 6.041540 5.798881 4.635236 3.406695 2.139072 1.085213 2.169909 3.407377 3.891687 5.253602 6.762642 4.875113 2.485317 0.000000 7.317285 8.933153 8.362803 7.480707 8.962289 10.070541 10.729117 10.371522 9.293185 9.052746 8.176158 9.867392 8.560568 10.539308 11.651047 11.046470 5.690903 6.025112 5.301411 3.893870 3.406354 2.169210 1.085257 2.136108 3.404462 4.517749 7.103339 5.979113 4.311974 2.482214 0.000000 5.136203 7.129390 6.428555 5.366646 7.099928 8.354829 9.077926 8.687510 7.481033 7.237104 6.221712 8.188379 6.629071 8.888640 10.085408 9.439258 3.910245 4.724068 4.575565 3.445279 3.920063 3.430412 2.155436 1.084997 2.165303 2.594664 5.764390 5.558049 5.005509 4.315276 2.487657 0.000000 2.116044 4.590774 3.551393 2.965177 3.533413 4.653917 5.146545 4.700206 3.589640 3.655636 3.048394 4.716787 2.884491 5.392180 6.148227 5.462322 4.154501 5.130458 6.444879 6.914027 8.316324 8.921930 8.322071 6.971382 6.116514 4.758166 4.997289 7.255956 9.009400 10.007136 9.060525 6.691713 0.000000 3.103975 5.367431 4.381440 4.095990 3.983112 4.802563 4.995475 4.432111 3.532872 3.517464 3.244416 4.331280 3.280477 5.589797 5.891152 5.012480 5.104747 5.883311 7.239662 7.870179 9.283447 9.984858 9.469251 8.139821 7.202190 5.868786 5.541282 7.940007 9.895722 11.065934 10.244663 7.914627 1.351741 0.000000 4.411623 6.204880 5.384744 5.133227 5.104871 5.788988 5.977860 5.521598 4.801916 4.788977 4.550289 5.443398 4.586182 6.451791 6.759103 6.017947 6.441043 7.265455 8.619545 9.209532 10.619327 11.266796 10.672584 9.319755 8.468985 7.118061 6.923934 9.329219 11.260047 12.350440 11.392322 8.995743 2.403565 1.391580 0.000000 4.908064 6.346422 5.665549 5.264124 5.744098 6.544484 6.966469 6.656988 5.866383 5.906301 5.465638 6.675565 5.388558 7.075851 7.769654 7.260392 6.933425 7.923597 9.241559 9.668244 11.055447 11.566706 10.829357 9.453756 8.767916 7.407439 7.726181 10.042969 11.785739 12.648109 11.452344 8.988603 2.796758 2.404045 1.395879 0.000000 4.316441 5.669731 5.015894 4.395753 5.419846 6.422946 7.070991 6.836170 5.892051 5.982943 5.336734 6.932627 5.137187 6.906409 7.965711 7.581290 6.234027 7.355766 8.606203 8.874923 10.224353 10.626470 9.801760 8.426838 7.862634 6.523343 7.325537 9.488226 11.022689 11.697153 10.364430 7.887512 2.406816 2.743626 2.401778 1.397146 0.000000 2.971900 4.753849 3.929611 3.154522 4.362710 5.522749 6.221571 5.944319 4.873257 4.982754 4.251007 6.050819 3.990809 6.086928 7.199763 6.758259 4.850765 5.991526 7.225264 7.490599 8.845826 9.283046 8.512321 7.138722 6.505140 5.158749 6.020165 8.120981 9.635238 10.358667 9.130541 6.676552 1.355073 2.324274 2.739730 2.401644 1.390106 0.000000 3.161874 5.604303 4.556823 4.434219 3.807662 4.459767 4.371902 3.604834 2.776482 2.669352 2.720200 3.350188 2.925492 5.362440 5.237710 4.053344 4.977419 5.537275 6.892728 7.672600 9.077626 9.893292 9.516938 8.241060 7.179783 5.911405 5.044504 7.484503 9.594800 10.959173 10.361458 8.146979 2.077805 1.083046 2.158225 3.394559 3.826206 3.290347 0.000000 5.245521 6.977546 6.182765 6.062396 5.711408 6.198783 6.180671 5.674058 5.145030 5.085755 5.049399 5.520935 5.178320 6.868215 6.844491 6.003156 7.230727 7.939178 9.300544 9.983472 11.394431 12.104464 11.570935 10.234114 9.326986 7.994475 7.490766 9.936657 11.980058 13.183609 12.319382 9.954168 3.370230 2.142649 1.084120 2.168719 3.398384 3.823022 2.479456 0.000000 5.992316 7.207494 6.623899 6.266368 6.720570 7.433626 7.829154 7.559433 6.853774 6.887467 6.485502 7.577653 6.425294 7.901241 8.563545 8.111312 8.014763 9.007672 10.326428 10.742594 12.125118 12.610396 11.837049 10.459619 9.818239 8.460792 8.796171 11.125368 12.865120 13.689328 12.425902 9.948878 3.881639 3.394310 2.161496 1.084882 2.162330 3.392116 4.304089 2.515675 0.000000 5.100686 6.102843 5.596141 4.909805 6.210632 7.234358 7.990141 7.835960 6.886999 6.999417 6.283196 7.976525 6.036806 7.621001 8.876203 8.617728 6.896205 8.086808 9.277742 9.422172 10.724554 11.013441 10.090249 8.731090 8.317198 7.022474 8.148260 10.203254 11.575716 12.064117 10.561259 8.088921 3.374144 3.826938 3.398673 2.170640 1.084158 2.142522 4.909020 4.319567 2.517642 0.000000 2.907704 4.489840 3.729618 2.711947 4.470345 5.741391 6.591719 6.388225 5.258996 5.405259 4.555644 6.552946 4.198273 6.237376 7.601093 7.273669 4.482135 5.721382 6.846744 6.943509 8.243556 8.571437 7.722649 6.358555 5.856427 4.561661 5.924752 7.804320 9.091426 9.631072 8.283779 5.829702 2.071742 3.284433 3.823365 3.399454 2.166426 1.084640 4.144231 4.905937 4.311538 2.493411 0.000000 C20H14N4O4Ru 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 0 461.30839999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:43RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2485196 0.1094462 0.0993178 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= 542 543 543 543 543 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1384.51981679984 -1384.52685676823 -0.007039968394 -1384.52466146167 0.002195306556 -1384.52763545624 -0.002973994568 -1384.52777394342 -0.000138487178 -1384.52778102246 -0.000007079037 -1384.52778218529 -0.000001162830 -1384.52778250388 -0.000000318590 -1384.52778253641 -0.000000032530 -1384.52778253999 -0.000000003581 -1384.52778254081 -0.000000000823 -1384.52778254097 -0.000000000162 -1384.52778254095 0.000000000018 -1384.52778254 13 -0.0000 1.313948866480e+03 -9.011816494458e+03 3.409299830468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 959706 IEndB= 959706 NGot= 13421772800 MDV= 13421127011 LenX= 13421127011 LenY= 13420817319 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. -0.0000 alpha 101 102 103 104 105 106 107 108 109 110 O O O O O V V V V V -0.273311 -0.248818 -0.209670 -0.199985 -0.198433 -0.087267 -0.072323 -0.068178 -0.046058 -0.038454 1.195597 1.236096 2.324571 2.562980 2.442051 1.718265 1.913603 1.577772 1.541388 1.638101 beta 101 102 103 104 105 106 107 108 109 110 O O O O O V V V V V -0.273311 -0.248818 -0.209670 -0.199985 -0.198433 -0.087267 -0.072323 -0.068178 -0.046058 -0.038454 1.195597 1.236096 2.324571 2.562980 2.442051 1.718265 1.913603 1.577772 1.541388 1.638101 1.313948866480D+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 Ru O C O C C C C C C O O N H H H N C C C C C C C C N H 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 17 17 14 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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1.21619 1.21966 1.22244 1.22977 1.23137 1.23768 1.24380 1.25496 1.25634 1.26368 1.26866 1.27753 1.28208 1.28397 1.30325 1.30667 1.31239 1.32021 1.32492 1.33177 1.34333 1.35069 1.35248 1.36503 1.37217 1.37917 1.38270 1.38837 1.39517 1.39931 1.40084 1.40493 1.41307 1.42052 1.42616 1.43641 1.44052 1.45464 1.45853 1.46250 1.46985 1.47811 1.48830 1.49586 1.51322 1.52215 1.57121 1.58960 1.59353 1.62482 1.65294 1.67158 1.70067 1.71832 1.72395 1.74071 1.74351 1.75067 1.75603 1.76179 1.76651 1.77456 1.78068 1.79648 1.80366 1.80719 1.81558 1.82192 1.83090 1.83315 1.86310 1.87053 1.87228 1.87864 1.88019 1.88612 1.89549 1.89614 1.90420 1.91047 1.91525 1.92056 1.92527 1.92958 1.94188 1.94947 1.95853 1.95904 1.96369 1.96985 1.97162 1.98516 1.98679 2.00009 2.00882 2.02094 2.02802 2.03794 2.04825 2.05356 2.06378 2.07552 2.08808 2.09275 2.09626 2.10917 2.12522 2.13137 2.14384 2.14899 2.15673 2.16675 2.17223 2.18414 2.20343 2.21288 2.22571 2.24189 2.25687 2.25862 2.28463 2.28580 2.28953 2.29811 2.29931 2.30367 2.30659 2.31766 2.32507 2.33045 2.33326 2.33950 2.35607 2.36467 2.37065 2.37946 2.38213 2.38296 2.38478 2.40815 2.41096 2.42260 2.43009 2.43590 2.43687 2.44453 2.44998 2.45550 2.46248 2.46782 2.48130 2.48579 2.49503 2.49982 2.51955 2.52846 2.53286 2.53517 2.54353 2.54455 2.55883 2.57236 2.57562 2.58574 2.58702 2.59374 2.61225 2.63040 2.63515 2.63854 2.65449 2.65727 2.66576 2.68893 2.69989 2.70083 2.71592 2.71755 2.72511 2.72622 2.73749 2.74686 2.74870 2.75647 2.77889 2.79508 2.81681 2.83863 2.84907 2.88633 2.90219 2.96916 2.98540 2.99770 3.01060 3.01879 3.04330 3.06817 3.07297 3.08433 3.12218 3.13332 3.16118 3.16393 3.17960 3.21208 3.21919 3.22698 3.23648 3.24425 3.24681 3.26169 3.29549 3.29729 3.32587 3.33896 3.34326 3.39621 3.40737 3.42125 3.49125 3.54164 3.73654 3.81602 3.87195 3.92014 14.84217 -19.15270 -19.15151 -19.13401 -19.13352 -14.42315 -14.41110 -14.38950 -14.38188 -10.31616 -10.31584 -10.25066 -10.25047 -10.24295 -10.23770 -10.23439 -10.23382 -10.22110 -10.21985 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0.13561 0.13719 0.13847 0.14168 0.15025 0.15146 0.15672 0.16208 0.16735 0.16913 0.17037 0.17326 0.17828 0.17964 0.18240 0.18596 0.19135 0.19205 0.19404 0.20154 0.20650 0.21304 0.21898 0.22579 0.22720 0.22798 0.23337 0.23914 0.24267 0.24847 0.25447 0.25945 0.26422 0.26787 0.27070 0.27668 0.28219 0.28839 0.28950 0.29501 0.29999 0.30102 0.30326 0.30957 0.31481 0.31777 0.32005 0.32698 0.33539 0.33768 0.34466 0.34603 0.36483 0.37717 0.38675 0.40006 0.40418 0.41369 0.42169 0.43679 0.44144 0.45085 0.46431 0.48256 0.49225 0.49613 0.51753 0.52069 0.52797 0.52886 0.53639 0.53763 0.55311 0.55674 0.56218 0.57823 0.57874 0.58734 0.59577 0.59666 0.60011 0.60542 0.60871 0.61052 0.61610 0.62329 0.62503 0.63023 0.63140 0.63940 0.65904 0.66158 0.66424 0.67566 0.67715 0.68461 0.68769 0.69702 0.70616 0.71543 0.72328 0.74122 0.75545 0.75671 0.76540 0.78004 0.78782 0.79461 0.79931 0.80610 0.80999 0.81258 0.81427 0.81893 0.81910 0.82259 0.82598 0.83097 0.83498 0.84073 0.84546 0.84978 0.85173 0.86417 0.87284 0.87901 0.88037 0.89056 0.90306 0.91878 0.93034 0.93848 0.94218 0.95122 0.95743 0.96491 0.97484 0.98381 0.98929 1.00555 1.01047 1.01265 1.01774 1.03362 1.04646 1.04821 1.06256 1.07332 1.08340 1.09527 1.10084 1.10496 1.11758 1.12281 1.12932 1.14032 1.15097 1.15674 1.16684 1.17334 1.17664 1.18082 1.19902 1.20308 1.20745 1.21372 1.21619 1.21966 1.22244 1.22977 1.23137 1.23768 1.24380 1.25496 1.25634 1.26368 1.26866 1.27753 1.28208 1.28397 1.30325 1.30667 1.31239 1.32021 1.32492 1.33177 1.34333 1.35069 1.35248 1.36503 1.37217 1.37917 1.38270 1.38837 1.39517 1.39931 1.40084 1.40493 1.41307 1.42052 1.42616 1.43641 1.44052 1.45464 1.45853 1.46250 1.46985 1.47811 1.48830 1.49586 1.51322 1.52215 1.57121 1.58960 1.59353 1.62482 1.65294 1.67158 1.70067 1.71832 1.72395 1.74071 1.74351 1.75067 1.75603 1.76179 1.76651 1.77456 1.78068 1.79648 1.80366 1.80719 1.81558 1.82192 1.83090 1.83315 1.86310 1.87053 1.87228 1.87864 1.88019 1.88612 1.89549 1.89614 1.90420 1.91047 1.91525 1.92056 1.92527 1.92958 1.94188 1.94947 1.95853 1.95904 1.96369 1.96985 1.97162 1.98516 1.98679 2.00009 2.00882 2.02094 2.02802 2.03794 2.04825 2.05356 2.06378 2.07552 2.08808 2.09275 2.09626 2.10917 2.12522 2.13137 2.14384 2.14899 2.15673 2.16675 2.17223 2.18414 2.20343 2.21288 2.22571 2.24189 2.25687 2.25862 2.28463 2.28580 2.28953 2.29811 2.29931 2.30367 2.30659 2.31766 2.32507 2.33045 2.33326 2.33950 2.35607 2.36467 2.37065 2.37946 2.38213 2.38296 2.38478 2.40815 2.41096 2.42260 2.43009 2.43590 2.43687 2.44453 2.44998 2.45550 2.46248 2.46782 2.48130 2.48579 2.49503 2.49982 2.51955 2.52846 2.53286 2.53517 2.54353 2.54455 2.55883 2.57236 2.57562 2.58574 2.58702 2.59374 2.61225 2.63040 2.63515 2.63854 2.65449 2.65727 2.66576 2.68893 2.69989 2.70083 2.71592 2.71755 2.72511 2.72622 2.73749 2.74686 2.74870 2.75647 2.77889 2.79508 2.81681 2.83863 2.84907 2.88633 2.90219 2.96916 2.98540 2.99770 3.01060 3.01879 3.04330 3.06817 3.07297 3.08433 3.12218 3.13332 3.16118 3.16393 3.17960 3.21208 3.21919 3.22698 3.23648 3.24425 3.24681 3.26169 3.29549 3.29729 3.32587 3.33896 3.34326 3.39621 3.40737 3.42125 3.49125 3.54164 3.73654 3.81602 3.87195 3.92014 14.84217 1-A. -2.9984 -0.5120 -0.2342 3.0508 -89.1046 -142.0319 -245.5486 -13.1858 1.9686 23.8194 69.7904 16.8631 -86.6535 -13.1858 1.9686 23.8194 -125.0149 -26.5796 -47.8250 48.9696 -79.2721 -23.4386 -30.0211 -42.0856 60.7935 32.9738 -6902.4812 -2844.2246 -2969.1256 -237.9981 -149.5479 -31.7756 139.2025 -7.0281 242.1314 -1663.4458 -2167.2833 -1024.1633 45.6762 136.0834 -44.3565 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N192 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ru_3a1_27_VAC/Ru_3a1_27_VAC.com auto generated 0 1 Version=ES64L-G09RevE.01 State=1-A HF=-1384.5277825 S2=0. S2-1=0. S2A=0. RMSD=4.992e-09 Dipole=-1.1796611,-0.2014456,-0.0921355 Quadrupole=51.8874514,12.5373322,-64.4247836,-9.8033405,1.4635834,17.7091406 PG=C01 [X(C20H14N4O4Ru1)] 0 0.415769 -0.56099 -0.266286 0 0.984109 0.226189 3.735749 0 0.868979 0.16487 2.491192 0 0.437233 -0.883149 1.848425 0 1.244814 1.347179 1.63706 0 1.741425 2.568791 2.083827 0 2.050862 3.564291 1.148626 0 1.861447 3.319964 -0.215674 0 1.364359 2.082576 -0.62018 0 1.107233 1.632906 -2.033279 0 0.672434 0.40926 -2.158347 0 1.318823 2.405349 -2.994848 0 1.06713 1.135498 0.30737 0 1.881824 2.729197 3.146823 0 2.438369 4.520475 1.481416 0 2.094594 4.069763 -0.963137 0 -1.558528 -0.028457 -0.203427 0 -2.041374 1.253399 -0.217744 0 -3.388911 1.523598 -0.184475 0 -4.296185 0.444768 -0.138268 0 -5.707321 0.582272 -0.097797 0 -6.502967 -0.543229 -0.053422 0 -5.924581 -1.842076 -0.048026 0 -4.557693 -2.009308 -0.086267 0 -3.715877 -0.864905 -0.1313 0 -2.368439 -1.066956 -0.158103 0 -1.295947 2.036729 -0.257867 0 -3.739031 2.550297 -0.193943 0 -6.139176 1.578172 -0.102086 0 -7.583076 -0.443079 -0.021466 0 -6.573955 -2.710894 -0.012643 0 -4.103491 -2.994648 -0.081415 0 2.377638 -1.350033 -0.344546 0 3.44067 -0.758505 -0.933834 0 4.696371 -1.356676 -0.977444 0 4.871475 -2.614823 -0.398753 0 3.775085 -3.228965 0.211801 0 2.552401 -2.567682 0.223795 0 3.27167 0.213603 -1.380414 0 5.515618 -0.83792 -1.462255 0 5.838968 -3.105151 -0.421231 0 3.858358 -4.204452 0.677514 0 1.674762 -3.000784 0.69136