Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 183 C1[X(C31H23N4O4Ru)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 593.4261 0 2 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;35,36,34,37,32,31,39,33,38,30;52,53,51,54,49,48,56,50,55,47;27,28;1/E:;;;(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;;/rA:63RuOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHOOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;s1;s27;s28;s1;s30;s31;s32;s33;s34;s35;s36;s33s37;s30s38;s31;s32;s34;s35;s36;s37;s39;s1;s47;s48;s49;s50;s51;s52;s53;s50s54;s47s55;s48;s49;s51;s52;s53;s54;s56;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408803/Gau-58234.inp" -scrdir="/localscratch/408803/" chk=Ru_3a1_10_OOH_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_10_OOH/Ru_3a1_10_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 59 60 61 62 63 102 16 12 12 12 12 12 12 12 14 12 12 12 12 12 16 12 14 1 1 1 1 1 1 1 1 16 16 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 101.9037000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 12.0000000 1.0078250 1.0078250 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 2 1 1 1 1 1 1 1 1 0 0 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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= 29403 NPrTT= 163519 LenC2= 21519 LenP2D= 65695. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 722 RedAO= T EigKep= 2.44D-04 NBF= 722 NBsUse= 722 1.00D-06 EigRej= -1.00D+00 NBFU= 722 (5D, 7F) 19 20 21 22 23 24 25 26 29 40 41 42 43 44 45 46 57 58 59 60 61 62 63 6-31g(d,p) 3 4 5 6 7 8 9 11 12 13 14 15 17 31 32 33 34 35 36 37 38 39 48 49 50 51 52 53 54 55 56 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 16 27 28 6-31+g(d) 10 18 30 47 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 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 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 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 7 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 8 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 7 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 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 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. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 7 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 571 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 63 63 63 1.00e+00 60 T PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C31H23N4O4Ru(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593.4261 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;35,36,34,37,32,31,39,33,38,30;52,53,51,54,49,48,56,50,55,47;27,28;1/E:;;;(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;;/rA:63RuOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHOOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;s1;s27;s28;s1;s30;s31;s32;s33;s34;s35;s36;s33s37;s30s38;s31;s32;s34;s35;s36;s37;s39;s1;s47;s48;s49;s50;s51;s52;s53;s50s54;s47s55;s48;s49;s51;s52;s53;s54;s56;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1281968 0.0645598 0.0603670 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= 702 703 703 706 710 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1809.03539967931 -1809.04066869299 -0.005269013679 -1809.04436055791 -0.003691864925 -1809.04608652478 -0.001725966863 -1809.04627341978 -0.000186895000 -1809.04629858449 -0.000025164712 -1809.04630202896 -0.000003444477 -1809.04630315814 -0.000001129176 -1809.04630359341 -0.000000435271 -1809.04630377841 -0.000000185002 -1809.04630385443 -0.000000076015 -1809.04630388063 -0.000000026203 -1809.04630390873 -0.000000028095 -1809.04630391932 -0.000000010591 -1809.04630392311 -0.000000003796 -1809.04630392371 -0.000000000598 -1809.04630392393 -0.000000000216 -1809.04630392404 -0.000000000116 -1809.04630392410 -0.000000000060 -1809.04630392409 0.000000000016 -1809.04630392349 0.000000000599 -1809.04630392348 0.000000000012 -1809.04630392 22 0.7538 1.735566254617e+03 -1.377198585026e+04 5.437533954020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1802536 IEndB= 1802536 NGot= 13421772800 MDV= 13420562011 LenX= 13420562011 LenY= 13419974489 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. 0.7538 alpha 138 139 140 141 142 143 144 145 146 147 148 O O O O O O V V V V V -0.234298 -0.229194 -0.228027 -0.214239 -0.197405 -0.192270 -0.063527 -0.062024 -0.042895 -0.036501 -0.033906 1.259284 1.885671 1.381202 2.831773 1.971022 1.740667 1.488214 1.490865 1.657858 3.008995 1.504140 beta 138 139 140 141 142 143 144 145 146 147 148 O O O O O V V V V V V -0.233686 -0.227012 -0.221576 -0.193139 -0.190835 -0.097444 -0.063123 -0.061724 -0.042564 -0.033857 -0.033357 1.328031 1.420752 2.157081 2.078770 1.801756 2.716848 1.503075 1.510030 1.651354 1.472210 1.480068 1.735566254617D+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 Ru O C C C C C C C N C C C C C O C N H H H H H H H H O O H N C C C C C C C C C H H H H H H H N C C C C C C C C C H H H H H H H 99 17 13 13 13 13 13 13 13 14 13 13 13 13 13 17 13 14 1 1 1 1 1 1 1 1 17 17 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 -0.00001 0.00793 -0.00067 0.00218 0.00010 0.00012 0.00051 0.00309 0.00389 -0.00077 -0.00043 0.00005 -0.00005 0.00020 0.00103 0.00515 -0.00030 -0.01265 -0.00003 0.00002 -0.00001 0.00005 -0.00003 0.00007 -0.00003 0.00002 0.04101 0.00428 0.00019 -0.00758 -0.00046 -0.00008 -0.00025 0.00015 -0.00021 0.00014 -0.00020 -0.00010 -0.00140 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00666 -0.00056 -0.00006 -0.00009 0.00008 -0.00009 0.00007 -0.00013 -0.00009 -0.00070 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00241 -4.80456 -0.75190 2.45415 0.10811 0.12967 0.57414 3.47539 4.37175 -0.24810 -0.48385 0.05980 -0.06109 0.22363 1.16302 -3.11982 -0.33977 -4.08823 -0.13533 0.08903 -0.06666 0.21262 -0.13067 0.29359 -0.11992 0.09156 -24.86134 -2.59561 0.83725 -2.44855 -0.51672 -0.08590 -0.28287 0.17386 -0.23730 0.15400 -0.22435 -0.11169 -1.57173 -0.06958 -0.19092 -0.06261 0.10254 -0.06290 0.08617 -0.04037 -2.15067 -0.63299 -0.07198 -0.09885 0.08566 -0.10622 0.07751 -0.14945 -0.09987 -0.78336 0.17092 -0.15605 -0.02761 0.04480 -0.04786 0.04670 -0.02013 0.00086 -1.71439 -0.26830 0.87570 0.03858 0.04627 0.20487 1.24011 1.55995 -0.08853 -0.17265 0.02134 -0.02180 0.07980 0.41499 -1.11323 -0.12124 -1.45878 -0.04829 0.03177 -0.02378 0.07587 -0.04663 0.10476 -0.04279 0.03267 -8.87114 -0.92618 0.29875 -0.87370 -0.18438 -0.03065 -0.10094 0.06204 -0.08467 0.05495 -0.08005 -0.03985 -0.56083 -0.02483 -0.06812 -0.02234 0.03659 -0.02244 0.03075 -0.01440 -0.76741 -0.22587 -0.02569 -0.03527 0.03057 -0.03790 0.02766 -0.05333 -0.03564 -0.27952 0.06099 -0.05568 -0.00985 0.01599 -0.01708 0.01667 -0.00718 0.00080 -1.60263 -0.25081 0.81862 0.03606 0.04325 0.19151 1.15927 1.45826 -0.08276 -0.16140 0.01995 -0.02038 0.07459 0.38794 -1.04066 -0.11334 -1.36369 -0.04514 0.02970 -0.02223 0.07092 -0.04359 0.09793 -0.04000 0.03054 -8.29285 -0.86580 0.27928 -0.81675 -0.17236 -0.02865 -0.09436 0.05799 -0.07915 0.05137 -0.07484 -0.03725 -0.52427 -0.02321 -0.06368 -0.02088 0.03420 -0.02098 0.02874 -0.01347 -0.71739 -0.21114 -0.02401 -0.03297 0.02857 -0.03543 0.02585 -0.04985 -0.03331 -0.26130 0.05701 -0.05205 -0.00921 0.01494 -0.01596 0.01558 -0.00672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -0.274187 -0.101351 -0.008110 -0.000922 -0.001896 0.000048 -0.002306 -0.003973 -0.008280 -0.003478 -0.001487 -0.002111 -0.000709 -0.002671 -0.007065 -0.068909 -0.011776 -0.005741 -0.002018 -0.000566 -0.000425 -0.000813 -0.000995 -0.000593 -0.000574 -0.001350 -0.189239 -0.023499 0.000570 0.002831 0.005340 0.001063 0.002755 0.000534 0.001433 0.000450 0.002097 0.001866 0.009982 0.001501 0.001004 0.000667 0.000412 0.000538 0.001235 0.005912 0.005920 0.007083 0.002044 0.002367 0.000821 0.000993 0.000441 0.001448 0.001681 0.007163 0.003593 0.001477 0.000767 0.000441 0.000425 0.000793 0.003401 0.112552 -0.009199 0.009741 0.004010 0.002278 0.000866 0.002169 0.002715 0.004369 0.000068 -0.002078 -0.000487 -0.000734 -0.000233 -0.002008 0.142929 -0.000455 0.001391 0.003027 0.001068 0.000731 0.000686 -0.000258 -0.000503 -0.000338 0.000283 0.227764 0.067449 0.001904 -0.002655 -0.000949 -0.001149 -0.000445 -0.000819 0.000187 -0.000648 -0.000198 -0.001519 -0.002645 0.001425 -0.000291 -0.000325 -0.000166 -0.000226 -0.000373 -0.001884 -0.002695 -0.003957 -0.000917 -0.001438 -0.000274 -0.000722 -0.000073 -0.001000 -0.000574 -0.003602 -0.003326 -0.000899 -0.000399 -0.000229 -0.000227 -0.000491 -0.002131 0.161634 0.110550 -0.001630 -0.003088 -0.000383 -0.000914 0.000137 0.001258 0.003911 0.003410 0.003565 0.002599 0.001443 0.002903 0.009073 -0.074020 0.012231 0.004350 -0.001008 -0.000502 -0.000306 0.000127 0.001253 0.001097 0.000913 0.001067 -0.038526 -0.043951 -0.002474 -0.000176 -0.004390 0.000086 -0.002310 0.000285 -0.001620 0.000198 -0.001899 -0.000347 -0.007338 -0.002926 -0.000713 -0.000342 -0.000245 -0.000313 -0.000861 -0.004028 -0.003225 -0.003126 -0.001127 -0.000929 -0.000547 -0.000271 -0.000368 -0.000448 -0.001107 -0.003562 -0.000267 -0.000578 -0.000368 -0.000212 -0.000198 -0.000302 -0.001269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -0.193391 0.047665 -0.002651 -0.002804 -0.001188 -0.000216 -0.001051 0.000144 0.002338 -0.001400 -0.000444 -0.000256 0.000190 -0.000226 0.000029 -0.035098 0.000826 -0.006154 -0.000732 -0.000244 -0.000183 -0.000238 -0.000195 -0.000015 -0.000005 -0.000149 -0.358550 -0.081375 0.007793 0.002789 0.004087 0.001351 0.000279 0.000214 -0.000128 -0.000313 -0.000761 -0.000620 -0.002799 0.005475 0.001128 0.000284 -0.000048 -0.000337 -0.001192 -0.007306 0.002231 -0.001418 -0.000217 0.000315 0.000017 0.000197 0.000235 0.000551 0.000533 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