Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 144 C1[X(C24H18N4O3Ru)] UM06L Gen SP #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) 493.35179999999974 0 1 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:50RuO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;s1;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418181/Gau-27540.inp" -scrdir="/localscratch/418181/" chk=Ru_31a_18_VAC_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_31a_18_VAC/Ru_31a_18_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 44 45 46 47 48 49 50 102 16 12 16 12 12 12 12 12 14 12 12 12 12 12 12 12 16 14 12 1 1 1 1 1 1 1 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 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 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 2 0 0 0 0 0 0 0 0 2 0 1 1 1 1 1 1 1 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 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= 18915 NPrTT= 104821 LenC2= 15040 LenP2D= 47535. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 581 RedAO= T EigKep= 2.71D-04 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 (5D, 7F) 21 22 23 24 25 26 27 28 35 36 37 38 39 46 47 48 49 50 6-31g(d,p) 3 5 6 7 8 9 11 12 13 14 15 16 17 20 30 31 32 33 34 41 42 43 44 45 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 4 18 6-31+g(d) 10 19 29 40 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 7 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 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 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 7 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 7 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 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 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 457 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 50 50 50 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 0 0 0 493.35179999999974 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:50RuO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;s1;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.271683 0.000000 3.118710 1.266709 0.000000 2.105322 2.228563 1.297601 0.000000 3.463788 2.380610 1.497163 2.429713 0.000000 4.866495 2.816827 2.518522 3.695098 1.405995 0.000000 5.682198 4.220045 3.823411 4.887746 2.460310 1.403220 0.000000 5.449770 5.098036 4.389449 5.193334 2.892867 2.449924 1.399923 0.000000 4.216616 4.844168 3.859824 4.357536 2.463766 2.760305 2.373394 1.392561 0.000000 4.187693 5.906123 4.782220 4.957093 3.574246 4.114070 3.725642 2.541698 1.384860 0.000000 3.029549 5.670150 4.433474 4.250348 3.587068 4.536304 4.550676 3.619192 2.245837 1.376037 0.000000 3.444729 6.863604 5.599831 5.156100 4.946037 5.969404 5.983681 4.977562 3.643511 2.506334 1.446227 0.000000 4.862157 8.116519 6.866757 6.525446 6.041682 6.890178 6.647556 5.448848 4.283368 2.928030 2.466456 1.420271 0.000000 5.725012 9.317700 8.054772 7.576048 7.338470 8.245771 8.030515 6.825588 5.664671 4.309809 3.754725 2.457368 1.383672 0.000000 5.487412 9.458386 8.196114 7.510284 7.720915 8.792439 8.781972 7.693651 6.417788 5.154966 4.271695 2.827004 2.405253 1.408541 0.000000 4.312408 8.450302 7.208629 6.394804 6.936355 8.130873 8.327480 7.398949 6.039550 4.949031 3.796439 2.445561 2.775269 2.420984 1.383427 0.000000 3.032232 7.060064 5.809411 5.060676 5.514338 6.724321 6.985242 6.143613 4.759932 3.813839 2.532055 1.441520 2.462547 2.856821 2.460505 1.423717 0.000000 2.051212 6.296741 5.103642 4.154081 5.140239 6.474407 6.995254 6.391272 5.011514 4.384172 3.011968 2.471262 3.717716 4.176792 3.622397 2.334660 1.324738 0.000000 2.014229 4.394882 3.138473 2.911622 2.527750 3.720882 4.125553 3.591449 2.265370 2.216527 1.343694 2.481763 3.731717 4.929466 5.202509 4.423530 3.008891 2.878305 0.000000 3.011860 3.683706 2.566679 2.946192 1.409648 2.383998 2.768149 2.455895 1.413042 2.225423 2.205426 3.608919 4.643502 5.957720 6.421366 5.752475 4.354121 4.238314 1.379474 0.000000 5.511049 2.473603 2.696585 3.987851 2.144258 1.084504 2.154329 3.421693 3.844619 5.196784 5.561610 6.978804 7.947898 9.294073 9.790088 9.062994 7.644238 7.274169 4.641587 3.370300 0.000000 6.745883 4.842312 4.669415 5.821196 3.428973 2.150973 1.085309 2.148174 3.362631 4.656697 5.584956 7.003304 7.579694 8.960436 9.776971 9.374400 8.047566 8.079284 5.209913 3.853198 2.463543 0.000000 6.376968 6.157781 5.474010 6.260088 3.977509 3.438010 2.175681 1.084644 2.170295 2.901481 4.185110 5.406483 5.610355 6.943460 7.961445 7.847130 6.695856 7.112995 4.434522 3.444940 4.321796 2.498090 0.000000 5.109981 6.867694 5.771378 5.967754 4.508246 4.882267 4.255973 2.913448 2.133589 1.011595 2.133687 2.828644 2.736261 4.051495 5.114821 5.179551 4.249929 5.039029 3.189404 3.205654 5.963757 5.054272 2.894478 0.000000 5.473695 8.258597 7.050785 6.903787 6.031266 6.680253 6.226274 4.924998 3.949251 2.576376 2.666698 2.169489 1.086093 2.125566 3.383488 3.861180 3.447335 4.623552 4.006147 4.627884 7.760786 7.070211 4.903973 2.046220 0.000000 6.781500 10.250936 8.996129 8.585318 8.184303 8.992015 8.640639 7.359824 6.316770 4.934225 4.611781 3.436093 2.145480 1.084943 2.174220 3.406756 3.941722 5.261369 5.859757 6.782986 10.059794 9.507215 7.328790 4.475762 2.444453 0.000000 6.427948 10.484621 9.227219 8.488204 8.794868 9.877600 9.862756 8.758072 7.495670 6.216763 5.358138 3.913472 3.392478 2.168315 1.086500 2.139948 3.436495 4.474506 6.271674 7.504508 10.871892 10.851676 8.989811 6.118394 4.281696 2.510145 0.000000 4.549285 8.805523 7.605845 6.651984 7.528852 8.798587 9.122787 8.283873 6.903629 5.903361 4.669010 3.419462 3.861756 3.411204 2.151330 1.086554 2.146264 2.510613 5.085905 6.455196 9.671666 10.188546 8.800454 6.208588 4.947697 4.313254 2.474499 0.000000 2.098157 5.052769 4.249679 2.957368 5.128697 6.505630 7.522112 7.460810 6.283983 6.268915 5.051428 5.153304 6.525515 7.106694 6.495193 5.139826 4.253726 2.941011 4.110240 5.007266 6.921264 8.542254 8.426306 7.165147 7.299055 8.190521 7.235296 4.913818 0.000000 3.038486 4.965122 4.420887 3.176871 5.545342 6.848707 7.992951 8.106816 7.031126 7.173516 6.029823 6.242894 7.612517 8.220931 7.618799 6.276566 5.406550 4.132526 4.976000 5.683049 7.099374 8.958044 9.119295 8.109873 8.342137 9.295237 8.337517 6.013173 1.355661 0.000000 4.363792 6.020329 5.645468 4.447192 6.859770 8.127682 9.317021 9.475705 8.408878 8.532873 7.356810 7.462284 8.804032 9.294146 8.550302 7.183822 6.489659 5.194543 6.337805 7.054761 8.293834 10.258946 10.494859 9.457243 9.593835 10.365940 9.160507 6.743979 2.410188 1.391652 0.000000 4.903319 7.015882 6.564750 5.326446 7.700428 9.008434 10.146260 10.207544 9.071363 9.061285 7.813918 7.734928 9.027369 9.366516 8.475548 7.100695 6.603382 5.313789 6.914195 7.763181 9.235910 11.117719 11.196489 9.937143 9.902006 10.429719 8.974978 6.502925 2.805246 2.404927 1.396410 0.000000 4.349589 7.072804 6.438567 5.182216 7.390059 8.737755 9.764566 9.682505 8.481751 8.334648 7.053960 6.847691 8.094201 8.365228 7.437761 6.072226 5.654059 4.403066 6.290781 7.260443 9.091361 10.772536 10.618852 9.152572 9.006100 9.419128 7.916945 5.451702 2.409985 2.740686 2.400041 1.397513 0.000000 3.019292 6.164643 5.369442 4.117107 6.170608 7.541790 8.495241 8.340821 7.116099 6.944869 5.669210 5.519361 6.807486 7.190581 6.389495 5.012939 4.405555 3.118553 4.918543 5.929290 7.989858 9.524711 9.257995 7.764690 7.682017 8.262430 6.996614 4.571521 1.355683 2.322810 2.740447 2.405062 1.391056 0.000000 3.043559 4.306035 3.840143 2.718104 5.004807 6.239657 7.415767 7.623109 6.638809 6.916282 5.886728 6.279449 7.644530 8.372809 7.917549 6.638070 5.642408 4.467670 4.753550 5.280611 6.432018 8.342256 8.650791 7.877889 8.272943 9.426941 8.704731 6.515369 2.073593 1.084102 2.164374 3.399552 3.824044 3.285595 0.000000 5.177170 6.259276 6.060066 4.965619 7.358856 8.550710 9.793804 10.055849 9.060893 9.275210 8.151150 8.328638 9.668796 10.188931 9.472522 8.123555 7.412071 6.141686 7.081391 7.688004 8.611417 10.687509 11.093241 10.218471 10.423399 11.252597 10.082348 7.695477 3.376470 2.143032 1.084507 2.169220 3.397466 3.824073 2.488377 0.000000 5.988318 7.912297 7.549728 6.338872 8.733648 10.019390 11.184701 11.277562 10.152045 10.143207 8.889590 8.770431 10.038243 10.312803 9.355531 7.995421 7.595659 6.327243 7.998932 8.837375 10.197274 12.141054 12.272128 11.013803 10.935720 11.363536 9.781741 7.316332 3.890259 3.395876 2.163219 1.085013 2.163751 3.395671 4.311251 2.517758 0.000000 5.155938 7.998535 7.346583 6.115198 8.231281 9.572529 10.549445 10.404600 9.182637 8.945390 7.654686 7.317602 8.479975 8.620041 7.597981 6.283557 6.056823 4.904636 7.005890 8.025492 9.955358 11.561357 11.303901 9.706829 9.433205 9.639644 7.965404 5.555753 3.376408 3.824318 3.397285 2.170199 1.084502 2.142772 4.907041 4.319097 2.518121 0.000000 3.005796 6.507136 5.594102 4.427819 6.171618 7.529641 8.350444 8.058206 6.795431 6.483237 5.204709 4.920330 6.138469 6.459541 5.650182 4.310564 3.779303 2.611662 4.642231 5.740478 8.081735 9.393484 8.906980 7.227516 7.036762 7.513985 6.248828 3.898755 2.071700 3.284430 3.823949 3.401159 2.165744 1.084349 4.139716 4.906891 4.312893 2.490991 0.000000 1.980783 4.838038 3.819718 2.951645 4.148954 5.434557 6.203562 5.967632 4.801137 4.731352 3.670008 3.948137 5.182431 5.961808 5.738382 4.676370 3.592661 2.888039 2.900771 3.742734 6.037742 7.225178 6.844302 5.584609 5.752807 6.954041 6.617453 4.897953 2.899289 3.192937 4.472367 5.314012 5.123677 4.030237 2.789265 5.024712 6.335189 6.041590 4.303611 0.000000 2.916640 6.069904 5.114048 4.130267 5.509063 6.793962 7.529206 7.211340 5.998432 5.725172 4.566269 4.442443 5.540489 6.034597 5.566131 4.485263 3.761973 3.071364 4.042846 5.032624 7.387621 8.550604 8.028823 6.476528 6.251303 7.006442 6.284164 4.479740 3.116862 3.286845 4.295110 5.015556 4.886346 4.006482 3.103480 4.819771 5.945994 5.745061 4.352098 1.362098 0.000000 4.238221 6.896372 6.046909 5.191017 6.405293 7.576674 8.258443 7.950912 6.827979 6.557605 5.530978 5.379639 6.285245 6.691727 6.268037 5.364885 4.822677 4.342620 5.117541 5.975696 8.128185 9.223557 8.710916 7.232764 6.920774 7.559399 6.888631 5.355210 4.374931 4.259152 5.072155 5.881998 5.955827 5.250097 3.916192 5.365197 6.693751 6.806675 5.663390 2.410054 1.389851 0.000000 4.789526 6.672065 5.931454 5.329448 6.186567 7.181568 7.809514 7.589953 6.637512 6.533108 5.738699 5.842213 6.679053 7.249003 7.068711 6.294591 5.603545 5.242997 5.296644 5.879168 7.675034 8.687945 8.318469 7.194564 7.124389 8.046397 7.762284 6.461146 5.246703 5.007094 5.905094 6.900836 7.072069 6.302416 4.386964 6.050222 7.721655 7.991697 6.729974 2.808863 2.409099 1.396750 0.000000 4.249761 5.527331 4.810418 4.434125 4.961641 5.860068 6.490879 6.372753 5.532829 5.642874 5.018160 5.449749 6.363491 7.174696 7.196488 6.422096 5.472344 5.117886 4.443077 4.772135 6.335075 7.338104 7.137422 6.367674 6.666350 7.988613 8.030583 6.752475 5.099915 4.926344 6.023900 7.114076 7.230434 6.304220 4.143168 6.204532 8.022091 8.202615 6.685086 2.409319 2.743197 2.396442 1.397210 0.000000 2.933320 4.503972 3.617049 3.157439 3.790506 4.867527 5.594050 5.475374 4.514698 4.679657 3.946566 4.524030 5.625726 6.551737 6.568587 5.678681 4.545480 4.071299 3.171994 3.567343 5.414826 6.534153 6.337491 5.520357 5.974754 7.454720 7.488109 6.044853 4.051227 4.096626 5.361636 6.384771 6.344881 5.284176 3.379742 5.718725 7.376342 7.309181 5.588781 1.361168 2.334257 2.743197 2.409163 1.389515 0.000000 2.928857 6.556425 5.570541 4.450578 6.019197 7.371972 8.117324 7.744636 6.455550 6.063712 4.780779 4.425990 5.532037 5.857383 5.165936 3.964032 3.433640 2.591073 4.327921 5.475154 7.986265 9.170630 8.557192 6.788755 6.377656 6.863040 5.795851 3.740237 2.689580 3.085373 3.938306 4.382093 4.083718 3.262293 3.270083 4.622884 5.296980 4.845235 3.557241 2.076539 1.082440 2.166354 3.403901 3.824709 3.293933 0.000000 5.048992 7.894953 7.057133 6.128754 7.452719 8.646697 9.319121 8.965337 7.807677 7.434165 6.356349 6.009314 6.814550 7.020597 6.440336 5.578451 5.295710 4.848317 6.037553 6.981250 9.200709 10.291933 9.697272 8.054035 7.523070 7.845389 6.907941 5.406500 4.896660 4.745347 5.322451 5.985014 6.095537 5.572219 4.563868 5.576949 6.680721 6.855398 5.997632 3.374832 2.136245 1.084527 2.169958 3.395025 3.826770 2.485640 0.000000 5.874146 7.542196 6.881315 6.342418 7.115199 8.019048 8.596458 8.385912 7.509442 7.398968 6.683908 6.746860 7.462898 7.959054 7.796012 7.120913 6.539770 6.253744 6.313666 6.835575 8.473098 9.417462 9.058265 7.995855 7.861761 8.677875 8.416862 7.268636 6.255698 5.919089 6.695588 7.702384 7.963177 7.280747 5.281312 6.723761 8.448062 8.868931 7.736579 3.893495 3.398882 2.164570 1.084631 2.164842 3.398807 4.315124 2.520664 0.000000 5.066513 5.628016 5.060370 4.942741 5.096093 5.761769 6.313916 6.296345 5.666870 5.929642 5.537069 6.122632 6.944821 7.833777 8.001007 7.320056 6.332725 6.060299 4.983395 5.042639 6.157461 7.046393 7.007304 6.608470 7.097630 8.578379 8.856251 7.728166 6.029498 5.793025 6.881504 8.041894 8.212326 7.279983 4.911367 6.971082 8.936104 9.206150 7.662166 3.373928 3.826765 3.394983 2.170423 1.084523 2.135925 4.907545 4.318843 2.520982 0.000000 2.963732 3.679439 2.793519 2.684508 2.803628 3.802168 4.563107 4.574939 3.747090 4.188727 3.684489 4.582490 5.695217 6.784771 6.960421 6.114112 4.842723 4.412775 2.762180 2.764448 4.348485 5.486991 5.491444 5.082703 5.900650 7.668265 7.950705 6.585119 4.374427 4.484578 5.810121 6.848272 6.765938 5.634596 3.719506 6.174561 7.865208 7.730627 5.876932 2.078541 3.295881 3.824689 3.401943 2.162756 1.082200 4.149088 4.907611 4.312214 2.480284 0.000000 C24H18N4O3Ru 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 0 493.35179999999974 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:50RuO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;s1;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1590465 0.1303587 0.0963929 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= 601 601 601 601 601 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1464.03379218643 -1464.04231167536 -0.008519488933 -1464.04932044317 -0.007008767813 -1464.04973318912 -0.000412745943 -1464.05071181845 -0.000978629337 -1464.05075509600 -0.000043277544 -1464.05076057174 -0.000005475740 -1464.05076124667 -0.000000674936 -1464.05076136010 -0.000000113427 -1464.05076137113 -0.000000011031 -1464.05076137276 -0.000000001633 -1464.05076137301 -0.000000000244 -1464.05076137304 -0.000000000037 -1464.05076137 13 -0.0000 1.393821099291e+03 -1.024138691144e+04 3.956900271083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1177266 IEndB= 1177266 NGot= 13421772800 MDV= 13420981065 LenX= 13420981065 LenY= 13420599759 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 111 112 113 114 115 116 117 118 119 120 O O O O O V V V V V -0.210943 -0.190308 -0.157668 -0.147884 -0.143487 -0.075913 -0.065449 -0.061050 -0.053027 -0.046381 1.301504 1.600746 2.289944 2.550324 2.367938 1.638246 1.684251 1.836229 2.286582 1.590189 beta 111 112 113 114 115 116 117 118 119 120 O O O O O V V V V V -0.210943 -0.190308 -0.157668 -0.147884 -0.143487 -0.075913 -0.065449 -0.061050 -0.053027 -0.046381 1.301504 1.600746 2.289944 2.550324 2.367938 1.638246 1.684251 1.836229 2.286582 1.590189 1.393821099291D+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 Ru O C O C C C C C N C C C C C C C O N C H H H H H H H 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 14 13 13 13 13 13 13 13 17 14 13 1 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00000 0.00000 0.00000 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