Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 168 C1[X(C27H20N6O4Ru)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 573.3966999999999 1 2 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,30,28,31,26,25,27,32,24,33;45,46,44,47,42,41,43,48,40,49;56,57;1/E:(14,15);;;(1,2);/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*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:58RuO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s28;s29;s30;s27s31;s24s32;s25;s26;s28;s29;s30;s31;s1;s40;s41;s42;s43;s44;s45;s46;s43s47;s40s48;s41;s42;s44;s45;s46;s47;s1;s56;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423590/Gau-86512.inp" -scrdir="/localscratch/423590/" chk=Ru_31a_19_OOH_LSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 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=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Ru_31a_19_OOH/Ru_31a_19_OOH.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 51 52 53 54 55 56 57 58 102 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 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 12 12 12 14 1 1 1 1 1 1 16 16 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 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 15.9949146 15.9949146 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 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 0 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 (Enter /ichec/packages/gaussian/09e01/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25878 NPrTT= 144119 LenC2= 19576 LenP2D= 60313. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 687 RedAO= T EigKep= 3.22D-05 NBF= 687 NBsUse= 687 1.00D-06 EigRej= -1.00D+00 NBFU= 687 (5D, 7F) 17 18 19 20 21 22 23 34 35 36 37 38 39 50 51 52 53 54 55 58 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 25 26 27 28 29 30 31 32 41 42 43 44 45 46 47 48 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 4 56 57 6-31+g(d) 15 16 24 33 40 49 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 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 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 6 No pseudopotential on this center. 33 7 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 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 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 7 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 8 No pseudopotential on this center. 57 8 No pseudopotential on this center. 58 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 536 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 58 58 58 1.00e+00 60 F C27H20N6O4Ru(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 0 0 0 0 0 0 0 0 0 0 0 573.3966999999999 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,30,28,31,26,25,27,32,24,33;45,46,44,47,42,41,43,48,40,49;56,57;1/E:(14,15);;;(1,2);/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*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:58RuO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s28;s29;s30;s27s31;s24s32;s25;s26;s28;s29;s30;s31;s1;s40;s41;s42;s43;s44;s45;s46;s43s47;s40s48;s41;s42;s44;s45;s46;s47;s1;s56;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1245619 0.0807679 0.0694679 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= 692 699 699 701 702 MxSgAt= 58 MxSgA2= 58. 1 open 1 1 1 -1764.07809673528 -1764.07936553867 -0.001268803386 -1764.09337631004 -0.014010771373 -1764.09395798366 -0.000581673615 -1764.10351315638 -0.009555172718 -1764.10372428748 -0.000211131106 -1764.10381686543 -0.000092577950 -1764.10383124296 -0.000014377529 -1764.10383592343 -0.000004680473 -1764.10383776745 -0.000001844015 -1764.10383833254 -0.000000565096 -1764.10383846802 -0.000000135481 -1764.10383848861 -0.000000020589 -1764.10383849258 -0.000000003967 -1764.10383849425 -0.000000001669 -1764.10383849506 -0.000000000814 -1764.10383849524 -0.000000000176 -1764.10383849532 -0.000000000077 -1764.10383849531 0.000000000005 -1764.10383849532 -0.000000000005 -1764.10383850 20 0.7572 1.691211611481e+03 -1.304742343927e+04 5.096555188377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1634829 IEndB= 1634829 NGot= 13421772800 MDV= 13420674366 LenX= 13420674366 LenY= 13420142196 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. 0.7572 alpha 131 132 133 134 135 136 137 138 139 140 141 O O O O O O V V V V V -0.338642 -0.336046 -0.323518 -0.317091 -0.311886 -0.297285 -0.205918 -0.202350 -0.194279 -0.177277 -0.165486 2.383578 1.293772 2.354344 2.400695 2.468892 2.778759 1.732408 1.653523 1.720331 1.599029 1.580490 beta 131 132 133 134 135 136 137 138 139 140 141 O O O O O V V V V V V -0.335830 -0.320246 -0.317619 -0.313722 -0.304322 -0.226907 -0.202892 -0.199929 -0.194007 -0.176675 -0.164370 1.265706 2.445643 2.408904 2.397992 2.462105 2.441450 1.740362 1.834400 1.723663 1.595792 1.568109 1.691211611481D+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 Ru O C O C C C C C C C C C C N N H H H H 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 C C C N H H H H H H O O H 99 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 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 13 13 13 14 1 1 1 1 1 1 17 17 1 -0.00000 0.00269 -0.00195 0.00967 -0.00080 0.00004 -0.00044 0.00009 -0.00089 0.00090 -0.00118 0.00150 -0.00057 0.00190 0.00190 -0.00680 -0.00002 0.00006 -0.00000 0.00002 -0.00017 0.00013 -0.00015 -0.00542 -0.00060 -0.00005 -0.00018 0.00013 -0.00016 0.00011 -0.00013 -0.00018 -0.00254 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00738 0.00230 -0.00096 0.00128 -0.00093 0.00120 -0.00073 0.00082 -0.00130 0.00073 -0.00015 0.00015 0.00007 -0.00013 0.00005 -0.00009 0.06669 0.01834 0.00149 0.00092 -1.62971 -2.19042 -5.86463 -0.90314 0.04199 -0.49469 0.10146 -1.00312 1.00670 -1.33211 1.68951 -0.63542 2.13462 0.61341 -2.19717 -0.07838 0.26399 -0.01929 0.09658 -0.75934 0.59313 -0.65235 -1.75175 -0.67800 -0.05396 -0.19979 0.14146 -0.18509 0.11981 -0.14335 -0.19825 -0.82157 0.07045 -0.16731 -0.05188 0.08086 -0.04816 0.06452 -2.38470 2.58259 -1.07480 1.44201 -1.04204 1.34610 -0.81694 0.92447 -1.46051 0.23450 -0.68716 0.65506 0.30515 -0.58382 0.20929 -0.42086 -40.42851 -11.11945 6.67184 0.00033 -0.58152 -0.78159 -2.09265 -0.32226 0.01498 -0.17652 0.03620 -0.35794 0.35922 -0.47533 0.60286 -0.22673 0.76168 0.21888 -0.78400 -0.02797 0.09420 -0.00688 0.03446 -0.27095 0.21164 -0.23277 -0.62507 -0.24193 -0.01925 -0.07129 0.05048 -0.06604 0.04275 -0.05115 -0.07074 -0.29316 0.02514 -0.05970 -0.01851 0.02885 -0.01718 0.02302 -0.85092 0.92153 -0.38352 0.51454 -0.37183 0.48032 -0.29150 0.32988 -0.52114 0.08368 -0.24520 0.23374 0.10888 -0.20832 0.07468 -0.15017 -14.42590 -3.96770 2.38068 0.00031 -0.54361 -0.73064 -1.95623 -0.30126 0.01401 -0.16501 0.03384 -0.33460 0.33580 -0.44434 0.56356 -0.21195 0.71203 0.20461 -0.73290 -0.02615 0.08806 -0.00644 0.03222 -0.25329 0.19785 -0.21760 -0.58432 -0.22616 -0.01800 -0.06664 0.04719 -0.06174 0.03996 -0.04782 -0.06613 -0.27405 0.02350 -0.05581 -0.01731 0.02697 -0.01606 0.02152 -0.79545 0.86146 -0.35851 0.48100 -0.34759 0.44901 -0.27250 0.30837 -0.48717 0.07822 -0.22921 0.21850 0.10179 -0.19474 0.06981 -0.14038 -13.48550 -3.70905 2.22548 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 -0.102177 0.022880 -0.000671 -0.018366 0.004244 0.001436 0.002430 0.001849 0.007186 0.000213 0.001570 -0.003092 -0.000108 -0.008096 -0.001856 0.002044 0.000836 0.000875 0.001587 0.000660 -0.000368 -0.000673 -0.002992 0.002280 0.001140 -0.000008 0.001599 0.000246 0.001064 0.000621 0.002057 0.001426 0.008564 -0.002258 -0.000007 0.000290 0.000357 0.000664 0.001885 -0.006873 -0.002467 -0.000395 -0.001638 0.000145 -0.000901 0.000337 -0.000182 0.000177 0.002834 -0.002564 -0.000676 -0.000131 -0.000177 0.000030 0.000481 -0.669247 -0.041306 0.008864 -0.027900 -0.004263 -0.007090 -0.044178 -0.005666 -0.000650 -0.003196 -0.000103 -0.005562 0.004320 -0.004187 0.006659 -0.004604 0.004335 -0.018909 0.001350 -0.000800 -0.000498 -0.000658 -0.000863 -0.000672 -0.000975 -0.002200 0.002796 0.001890 0.000596 -0.000602 -0.000012 -0.000239 -0.000338 -0.000840 -0.000370 0.001626 0.003036 0.000452 0.000014 -0.000119 -0.000326 -0.001013 0.022417 0.007345 0.003510 -0.001012 0.002030 -0.001850 0.001299 -0.001351 0.001831 -0.001988 0.004514 0.001420 0.000526 0.000598 0.000249 -0.000067 -0.572818 -0.151226 -0.001513 0.130076 -0.018618 0.007760 0.062544 0.001422 -0.000786 0.000766 -0.001745 -0.001623 -0.004533 0.002617 -0.003567 0.004711 0.003761 0.020765 -0.003395 -0.000036 -0.000378 -0.000929 0.000203 0.001041 0.001649 0.005192 -0.005075 -0.003030 -0.000588 -0.000997 -0.000234 -0.000825 -0.000283 -0.001216 -0.001056 -0.010190 -0.000778 -0.000445 -0.000304 -0.000238 -0.000338 -0.000872 -0.015544 -0.004878 -0.003115 0.002650 -0.002175 0.002751 -0.001636 0.001533 -0.002008 -0.000847 -0.001950 -0.000744 -0.000396 -0.000422 -0.000279 -0.000414 1.242065 0.192531 -0.007351 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 -0.186691 -0.052061 0.003794 -0.076687 0.003329 0.000077 0.002691 0.000939 0.003724 -0.005697 0.002626 -0.005387 0.001565 -0.003070 0.003571 0.002906 0.000503 0.000422 0.000615 0.000386 -0.000062 0.000013 0.000673 0.005173 0.003784 0.001475 0.001574 0.000570 0.000508 0.000280 0.000791 0.001277 0.005146 0.002744 0.000974 0.000499 0.000231 0.000166 0.000288 -0.005200 0.005122 -0.003011 0.000759 -0.001767 0.001584 -0.001489 0.000511 -0.002172 0.006186 0.002159 -0.000405 -0.000481 -0.000647 -0.000394 -0.000727 -0.064752 -0.070893 0.005487 0.037350 0.018740 0.007368 -0.124010 0.003535 0.001371 0.000684 -0.000322 -0.002253 -0.005653 -0.001881 -0.001514 -0.001771 -0.002980 -0.015126 0.000694 0.001297 0.000278 -0.000514 -0.001352 -0.001431 -0.000322 0.002275 0.000134 0.002133 0.000829 0.000173 0.000287 -0.000100 -0.000031 -0.000492 -0.000139 -0.004057 0.001896 0.000562 0.000216 0.000018 -0.000160 -0.000825 -0.012280 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