Gaussian 09 11-Jun-2019 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 255 C1[X(C40H34N8O3Ru2)] UTPSSh Gen SP #p gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh IOp(3/124=30) guess=read 842.6198000000009 4 5 AuxInfo=1/0/N:9,15,8,14,10,16,7,13,11,17,6,12;21,27,20,26,22,28,19,25,23,29,18,24;33,39,32,38,34,40,31,37,35,41,30,36;45,51,44,50,46,52,43,49,47,53,42,48;5;3;4;1;2/E:4*(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:4*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;;;;;/rA:87RuRuO1OO3NC3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s1;s6;s7;s8;s9;s6s10;s1;s12;s13;s14;s15;s11s12s16;s1;s18;s19;s20;s21;s18s22;s1;s24;s25;s26;s27;s23s24s28;s2;s30;s31;s32;s33;s30s34;s2;s36;s37;s38;s39;s35s36s40;s2;s42;s43;s44;s45;s42s46;s2;s48;s49;s50;s51;s47s48s52;s7;s8;s9;s10;s13;s14;s15;s16;s19;s20;s21;s22;s25;s26;s27;s28;s31;s32;s33;s34;s37;s38;s39;s40;s43;s44;s45;s46;s49;s50;s51;s52;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /home/support/apps/apps/gaussian/pgi/17.4/g09/l1.exe /tmp/Gau-138081.inp -scrdir=/tmp/ chk=tpssh-Ru-8-O-LS.chk nprocshared=10 mem=20GB #p gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh IOp(3/124=30) 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=-35,116=2,124=30/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 tpssh-Ru-8-O-LS 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 102 102 16 16 16 14 12 12 12 12 12 14 12 12 12 12 12 14 12 12 12 12 12 14 12 12 12 12 12 14 12 12 12 12 12 14 12 12 12 12 12 14 12 12 12 12 12 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 101.9037000 101.9037000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 /home/support/apps/apps/gaussian/pgi/17.4/g09/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= 56280 NPrTT= 304077 LenC2= 41106 LenP2D= 118703. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 986 RedAO= T NBF= 986 NBsUse= 986 1.00D-06 NBFU= 986 (5D, 7F) 1 2 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 7 8 9 10 11 13 14 15 16 17 19 20 21 22 23 25 26 27 28 29 31 32 33 34 35 37 38 39 40 41 43 44 45 46 47 49 50 51 52 53 6-31g(d) 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 6-31g(d,p) 3 4 5 6-31+g(d) 6 12 18 24 30 36 42 48 6-31+g(d) 0.10000e-02 0.10000e-05 F 2 780 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 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 3 8 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 7 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 7 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 7 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 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 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 7 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 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 7 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 7 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 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 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. 64 1 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 1 No pseudopotential on this center. Raffenetti 2 on 986 1828 1047 193 189 8237.7391116900 986 A 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 87 87 87 7.50e-01 80 T PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 C40H34N8O3Ru2(4+,5) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 842.6198000000009 AuxInfo=1/0/N:9,15,8,14,10,16,7,13,11,17,6,12;21,27,20,26,22,28,19,25,23,29,18,24;33,39,32,38,34,40,31,37,35,41,30,36;45,51,44,50,46,52,43,49,47,53,42,48;5;3;4;1;2/E:4*(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:4*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;;;;;/rA:87RuRuO1OO3NC3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s1;s6;s7;s8;s9;s6s10;s1;s12;s13;s14;s15;s11s12s16;s1;s18;s19;s20;s21;s18s22;s1;s24;s25;s26;s27;s23s24s28;s2;s30;s31;s32;s33;s30s34;s2;s36;s37;s38;s39;s35s36s40;s2;s42;s43;s44;s45;s42s46;s2;s48;s49;s50;s51;s47s48s52;s7;s8;s9;s10;s13;s14;s15;s16;s19;s20;s21;s22;s25;s26;s27;s28;s31;s32;s33;s34;s37;s38;s39;s40;s43;s44;s45;s46;s49;s50;s51;s52;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0770776 0.0457621 0.0440343 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. Defaulting to unpruned grid for atomic number 44. NRdTot= 5688 NPtTot= 747200 NUsed= 788160 NTot= 788192 NSgBfM= 965 971 980 997 998 NAtAll= 87 87. 1 Alpha Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) open 1 1 1 -2396.13835175769 -2396.13835175767 0.000000000024 -2396.13835175777 -0.000000000106 -2396.13835175767 0.000000000098 -2396.13835175764 0.000000000036 -2396.13835176 5 0.1294e-08 2.0616 6.0224 2.257120627239e+03 -2.184455647268e+04 8.953703365817e+03 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 787364 words used for storage of precomputed grid. IEnd= 4099776 IEndB= 4099776 NGot= 2684354560 MDV= 2681356265 LenX= 2681356265 LenY= 2680259009 Fock matrices will be formed incrementally for 20 cycles. 6.0224 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 Ru Ru O O O N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 99 99 17 17 17 14 13 13 13 13 13 14 13 13 13 13 13 14 13 13 13 13 13 14 13 13 13 13 13 14 13 13 13 13 13 14 13 13 13 13 13 14 13 13 13 13 13 14 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.00001 -0.00001 0.15230 0.18473 0.01973 0.00396 -0.00079 0.00025 -0.00060 0.00038 -0.00166 -0.01854 0.00504 -0.00206 0.00305 -0.00204 0.00344 -0.01247 0.00137 -0.00167 0.00222 -0.00121 0.00090 -0.00321 0.00193 -0.00161 0.00266 -0.00129 0.00154 0.00589 -0.00172 -0.00017 -0.00048 0.00041 -0.00190 -0.01419 0.00569 -0.00125 0.00249 -0.00184 0.00235 -0.00369 0.00201 -0.00149 0.00223 -0.00106 0.00136 0.00483 0.00111 -0.00149 0.00226 -0.00107 0.00077 -0.00018 0.00040 0.00004 -0.00019 -0.00045 0.00019 -0.00034 0.00019 -0.00041 0.00000 -0.00027 -0.00007 -0.00039 0.00007 -0.00032 -0.00001 -0.00020 0.00032 0.00003 -0.00018 -0.00033 0.00021 -0.00027 0.00008 -0.00037 0.00007 -0.00026 0.00008 -0.00036 0.00020 -0.00027 -0.00002 0.00019 0.00093 0.00046 0.00058 -23.08107 -27.99550 -2.98977 0.31965 -0.22134 0.07151 -0.16921 0.10582 -0.46647 -1.49764 1.41537 -0.57785 0.85581 -0.57266 0.96594 -1.00699 0.38391 -0.47064 0.62421 -0.34133 0.25352 -0.25921 0.54207 -0.45345 0.74899 -0.36205 0.43189 0.47616 -0.48346 -0.04831 -0.13536 0.11521 -0.53495 -1.14610 1.59862 -0.35025 0.70043 -0.51619 0.66140 -0.29800 0.56576 -0.41862 0.62692 -0.29792 0.38101 0.39021 0.31148 -0.41865 0.63499 -0.30195 0.21582 -0.19779 0.44146 0.04060 -0.20952 -0.49985 0.21750 -0.38175 0.21156 -0.46160 0.00440 -0.30045 -0.07651 -0.43109 0.07461 -0.35261 -0.00560 -0.22876 0.36146 0.03737 -0.19752 -0.36967 0.23047 -0.30144 0.08577 -0.41297 0.08030 -0.28590 0.08517 -0.40542 0.22678 -0.29683 -0.02631 0.21100 1.04319 0.00017 0.00021 -8.23590 -9.98949 -1.06682 0.11406 -0.07898 0.02552 -0.06038 0.03776 -0.16645 -0.53439 0.50504 -0.20619 0.30537 -0.20434 0.34467 -0.35932 0.13699 -0.16794 0.22274 -0.12180 0.09046 -0.09249 0.19342 -0.16180 0.26726 -0.12919 0.15411 0.16990 -0.17251 -0.01724 -0.04830 0.04111 -0.19088 -0.40896 0.57043 -0.12498 0.24993 -0.18419 0.23600 -0.10633 0.20188 -0.14938 0.22370 -0.10631 0.13596 0.13924 0.11114 -0.14939 0.22658 -0.10774 0.07701 -0.07058 0.15753 0.01449 -0.07476 -0.17836 0.07761 -0.13622 0.07549 -0.16471 0.00157 -0.10721 -0.02730 -0.15382 0.02662 -0.12582 -0.00200 -0.08163 0.12898 0.01333 -0.07048 -0.13191 0.08224 -0.10756 0.03060 -0.14736 0.02865 -0.10202 0.03039 -0.14466 0.08092 -0.10591 -0.00939 0.07529 0.37223 0.00015 0.00019 -7.69902 -9.33829 -0.99728 0.10662 -0.07383 0.02385 -0.05644 0.03530 -0.15560 -0.49956 0.47212 -0.19275 0.28547 -0.19102 0.32220 -0.33590 0.12806 -0.15699 0.20822 -0.11386 0.08457 -0.08646 0.18082 -0.15126 0.24984 -0.12077 0.14406 0.15883 -0.16126 -0.01611 -0.04515 0.03843 -0.17844 -0.38230 0.53324 -0.11683 0.23364 -0.17218 0.22062 -0.09940 0.18872 -0.13964 0.20912 -0.09938 0.12709 0.13016 0.10390 -0.13965 0.21181 -0.10072 0.07199 -0.06598 0.14726 0.01354 -0.06989 -0.16673 0.07255 -0.12734 0.07057 -0.15397 0.00147 -0.10022 -0.02552 -0.14380 0.02489 -0.11762 -0.00187 -0.07631 0.12057 0.01246 -0.06589 -0.12331 0.07688 -0.10055 0.02861 -0.13775 0.02678 -0.09537 0.02841 -0.13523 0.07565 -0.09901 -0.00878 0.07038 0.34797 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 0.275724 -0.066717 0.694906 -1.392773 -0.003741 -0.014366 0.002821 -0.004583 0.001389 -0.001291 0.005122 0.021531 0.004892 0.009726 -0.005153 0.008426 0.002358 -0.002174 0.012798 -0.004483 0.013835 -0.002121 0.011775 -0.007786 0.011378 -0.006700 0.016917 -0.003413 0.016295 -0.011950 -0.017419 -0.000340 -0.006221 0.001581 -0.011706 -0.013264 0.010124 -0.009135 0.014192 -0.007690 0.008171 0.041947 0.011106 0.009069 -0.000898 0.008018 0.009159 -0.013627 -0.011893 -0.001795 -0.008810 0.000745 -0.003629 -0.008593 -0.002313 -0.000418 0.001195 0.006707 0.003453 0.003946 0.003063 -0.002034 -0.000830 -0.000619 -0.000382 -0.004494 -0.001899 -0.001254 -0.000597 -0.015087 -0.002814 -0.001765 -0.001948 -0.003932 -0.001448 -0.001075 -0.001799 0.008529 0.004310 0.004333 0.003462 -0.008387 -0.002797 -0.002145 0.000628 -0.006496 -0.007059 -0.126370 -0.032971 0.081920 0.676238 -0.020353 0.020467 0.008961 0.003926 0.002699 -0.000150 0.003023 -0.003457 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0.14183 0.14358 0.14387 0.15010 0.15036 0.15371 0.15849 0.15962 0.16141 0.16795 0.17025 0.17354 0.17532 0.17682 0.17973 0.18076 0.18499 0.18617 0.19150 0.19390 0.19546 0.19981 0.20011 0.20184 0.20419 0.20573 0.20872 0.20959 0.21188 0.21311 0.21430 0.21711 0.22026 0.22127 0.22482 0.22522 0.22578 0.22935 0.23140 0.23983 0.24158 0.24311 0.24337 0.24847 0.25052 0.25133 0.25532 0.25622 0.25816 0.25899 0.26008 0.26322 0.26663 0.26710 0.26981 0.27214 0.27402 0.27542 0.27933 0.28065 0.28367 0.28943 0.29091 0.29571 0.29647 0.29725 0.30383 0.30619 0.30930 0.31273 0.32032 0.32260 0.32924 0.33381 0.33419 0.33920 0.34151 0.34236 0.34380 0.35260 0.35325 0.35838 0.36162 0.36447 0.36674 0.37417 0.37765 0.37988 0.38357 0.39057 0.39552 0.39765 0.40316 0.40779 0.41555 0.41770 0.43102 0.44766 0.45721 0.46407 0.46647 0.46951 0.47172 0.47743 0.48294 0.49281 0.49314 0.49653 0.49715 0.50168 0.50455 0.50652 0.50911 0.51226 0.51578 0.51843 0.52154 0.52915 0.53572 0.53809 0.53954 0.55124 0.55311 0.55381 0.55588 0.55769 0.55962 0.56430 0.56743 0.57258 0.57430 0.58073 0.58345 0.58521 0.58759 0.58824 0.58986 0.59350 0.59635 0.59778 0.60082 0.60480 0.60923 0.61250 0.61489 0.62074 0.62247 0.62305 0.62907 0.63466 0.63675 0.64176 0.64440 0.64618 0.65112 0.65610 0.65867 0.66131 0.66499 0.67112 0.67912 0.68098 0.68709 0.69453 0.69574 0.70032 0.70346 0.70454 0.71209 0.71268 0.71443 0.71892 0.72022 0.72409 0.72565 0.73045 0.73198 0.73494 0.73999 0.74846 0.74955 0.75463 0.75973 0.77164 0.77630 0.78382 0.78893 0.79125 0.79518 0.79639 0.79711 0.79895 0.80237 0.80535 0.80839 0.81102 0.81275 0.81373 0.81566 0.81934 0.82037 0.82162 0.82316 0.82451 0.82844 0.83084 0.83216 0.83492 0.83986 0.84100 0.84310 0.84483 0.84806 0.85128 0.85486 0.85823 0.86033 0.86557 0.86775 0.87270 0.87291 0.88243 0.88511 0.88863 0.89198 0.89700 0.89905 0.90620 0.91496 0.91808 0.92225 0.93376 0.93971 0.94244 0.94367 0.94594 0.95332 0.95930 0.96292 0.96693 0.96828 0.97205 0.98344 0.98919 0.99319 0.99490 0.99800 1.00240 1.00584 1.01040 1.01402 1.01788 1.02559 1.02596 1.03419 1.03994 1.04522 1.04780 1.05488 1.05942 1.06302 1.06365 1.06935 1.07099 1.07531 1.08157 1.08489 1.08806 1.09224 1.09928 1.10146 1.10722 1.10983 1.11367 1.11619 1.11794 1.11976 1.12624 1.12938 1.13376 1.13613 1.13849 1.14819 1.14908 1.15255 1.15561 1.16312 1.16749 1.17319 1.17598 1.17888 1.18178 1.18418 1.18555 1.18647 1.19258 1.19324 1.19613 1.19842 1.20286 1.20536 1.20877 1.21091 1.21351 1.21951 1.22124 1.22366 1.23125 1.23548 1.23755 1.24329 1.24849 1.25139 1.25395 1.25548 1.25686 1.26590 1.27403 1.27832 1.28365 1.28496 1.29338 1.29660 1.30065 1.30706 1.30836 1.31358 1.31959 1.32109 1.32497 1.32751 1.33223 1.33879 1.33980 1.34284 1.34826 1.35216 1.35427 1.35608 1.35854 1.36186 1.36439 1.36572 1.36832 1.36925 1.36940 1.37144 1.37357 1.37529 1.37562 1.37923 1.38114 1.38411 1.38549 1.39030 1.39508 1.39910 1.40073 1.40225 1.40774 1.41063 1.42913 1.43303 1.43900 1.44531 1.45721 1.46210 1.47011 1.47648 1.47970 1.48274 1.48931 1.49075 1.50124 1.51028 1.51483 1.52206 1.53198 1.53505 1.53981 1.55194 1.55593 1.57274 1.57810 1.58319 1.58563 1.61004 1.61945 1.62716 1.63413 1.65308 1.66716 1.67092 1.67321 1.67853 1.68231 1.68851 1.69707 1.69935 1.70754 1.72379 1.72505 1.73137 1.73431 1.73930 1.74500 1.75190 1.75362 1.76163 1.76641 1.77272 1.77685 1.78046 1.78158 1.78546 1.78668 1.79545 1.79975 1.80497 1.80883 1.81488 1.81997 1.82358 1.82920 1.83637 1.84022 1.84252 1.84590 1.84919 1.85358 1.86217 1.86653 1.87329 1.88111 1.88325 1.88495 1.88828 1.89010 1.89936 1.90437 1.90588 1.90871 1.91271 1.91464 1.91812 1.92186 1.92646 1.92847 1.93541 1.93730 1.93901 1.94134 1.94702 1.95054 1.95130 1.95565 1.95688 1.95876 1.96619 1.96857 1.97439 1.97974 1.98298 1.98704 1.98883 1.99043 1.99169 1.99363 1.99564 1.99999 2.00768 2.01381 2.01656 2.01886 2.02011 2.02431 2.02682 2.02923 2.03645 2.04434 2.05180 2.05768 2.06013 2.06357 2.07125 2.07787 2.07922 2.08865 2.10012 2.10805 2.10872 2.11464 2.12687 2.13069 2.13970 2.14054 2.14529 2.14631 2.15001 2.15356 2.15652 2.15955 2.16107 2.16382 2.16893 2.17554 2.17766 2.18483 2.19415 2.20689 2.20769 2.21136 2.22076 2.22792 2.23329 2.23799 2.24191 2.25219 2.25945 2.26369 2.26529 2.26781 2.27004 2.27379 2.28125 2.28325 2.28737 2.29120 2.29133 2.29224 2.29704 2.29995 2.30113 2.30685 2.30808 2.32088 2.32780 2.33358 2.33806 2.33906 2.34214 2.34586 2.34851 2.35467 2.35929 2.36027 2.36558 2.37297 2.37500 2.38061 2.38591 2.38761 2.39244 2.39363 2.39487 2.39825 2.40158 2.40373 2.40505 2.40790 2.40911 2.41110 2.41205 2.41336 2.41517 2.41627 2.41925 2.42202 2.42881 2.43155 2.43804 2.44349 2.44556 2.44911 2.45145 2.45296 2.46260 2.46776 2.47105 2.47145 2.47416 2.47481 2.48078 2.48206 2.48665 2.48780 2.49849 2.50795 2.50994 2.51344 2.51654 2.51790 2.52020 2.52421 2.52662 2.53859 2.54088 2.54650 2.54872 2.55262 2.55799 2.56004 2.56058 2.56877 2.57300 2.58023 2.58182 2.58477 2.58525 2.58837 2.59122 2.59218 2.59556 2.59678 2.59913 2.60158 2.60428 2.60789 2.60894 2.61109 2.61228 2.61776 2.62022 2.63091 2.65242 2.65643 2.66162 2.67072 2.67503 2.67679 2.68111 2.68255 2.68390 2.68761 2.69069 2.69885 2.70381 2.71850 2.72340 2.72604 2.72809 2.73020 2.73299 2.74157 2.74550 2.74916 2.75109 2.75189 2.76116 2.76953 2.77173 2.77323 2.77563 2.77959 2.78785 2.79139 2.79926 2.80476 2.83358 2.84259 2.85415 2.86603 2.87206 2.87323 2.88391 2.89264 2.92706 2.92869 2.93021 2.93222 2.96566 2.97407 2.97593 2.97981 3.04393 3.05050 3.05510 3.05977 3.06368 3.06711 3.06908 3.07644 3.08738 3.15040 3.15816 3.16032 3.16371 3.19639 3.19848 3.21424 3.21939 3.25968 3.26536 3.27101 3.27547 3.27799 3.27991 3.28286 3.28327 3.28741 3.29474 3.30237 3.30300 3.30803 3.30976 3.31337 3.31669 3.35605 3.35925 3.36132 3.36297 3.36552 3.36672 3.36829 3.37193 3.40131 3.40318 3.40459 3.40591 3.52009 3.52898 3.53131 3.53435 3.53846 3.54855 3.55774 3.56740 3.57513 3.71637 3.87901 3.88322 3.88529 3.88705 3.94038 3.94274 3.94707 3.94848 16.22357 24.79664 5-A. Mulliken atomic charges: 1 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 Ru Ru O O O N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.396711 0.495134 -0.636074 -0.297553 -0.592878 -0.350057 0.075156 -0.138722 -0.118697 -0.131994 0.270073 -0.156933 0.065967 -0.136264 -0.114533 -0.132326 0.266709 -0.405461 0.058522 -0.129097 -0.116944 -0.126838 0.278676 -0.317621 0.067848 -0.128791 -0.118627 -0.129921 0.269819 -0.351479 0.065718 -0.131784 -0.124429 -0.135625 0.262852 -0.252433 0.049887 -0.134689 -0.120605 -0.136799 0.252325 -0.317581 0.072463 -0.136224 -0.114677 -0.129690 0.278063 -0.322757 0.082853 -0.139676 -0.116256 -0.134470 0.270522 0.210012 0.197529 0.198641 0.206552 0.221641 0.198556 0.199109 0.206935 0.228218 0.201394 0.202556 0.208983 0.217399 0.199847 0.201471 0.208213 0.213745 0.196175 0.196709 0.203032 0.214980 0.193794 0.195961 0.201941 0.221639 0.199732 0.199784 0.207154 0.200435 0.197899 0.199388 0.206545 0.468269 0.474970 4.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 Ru Ru O O O N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C 0.396711 0.495134 -0.636074 -0.297553 0.350360 -0.350057 0.285168 0.058807 0.079944 0.074558 0.270073 -0.156933 0.287608 0.062292 0.084576 0.074609 0.266709 -0.405461 0.286740 0.072297 0.085613 0.082145 0.278676 -0.317621 0.285247 0.071056 0.082844 0.078293 0.269819 -0.351479 0.279463 0.064391 0.072280 0.067407 0.262852 -0.252433 0.264867 0.059104 0.075356 0.065142 0.252325 -0.317581 0.294102 0.063508 0.085107 0.077464 0.278063 -0.322757 0.283289 0.058223 0.083132 0.072074 0.270522 4.00000 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 Ru Ru O O O N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C N C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.146223 1.210952 0.925700 0.772788 -0.014379 0.001414 0.000231 0.003716 -0.004365 0.004797 -0.006415 -0.050524 0.017148 -0.011179 0.020696 -0.009804 0.017248 -0.027540 0.013286 -0.007253 0.015428 -0.004801 0.007336 -0.028778 0.015069 -0.007801 0.018622 -0.005650 0.011252 -0.003796 0.001211 0.002911 -0.003894 0.004651 -0.006515 -0.042069 0.015035 -0.008925 0.017251 -0.008324 0.014173 -0.030979 0.013583 -0.007019 0.015298 -0.005102 0.009345 -0.023961 0.015018 -0.006828 0.015157 -0.004497 0.008953 -0.000569 0.000732 0.000113 -0.000402 -0.001086 0.000474 -0.000861 0.000447 -0.000952 0.000044 -0.000670 -0.000084 -0.000929 0.000203 -0.000802 0.000057 -0.000037 0.000594 0.000108 -0.000377 -0.001080 0.000488 -0.000699 0.000224 -0.000893 0.000187 -0.000656 0.000206 -0.001107 0.000468 -0.000673 0.000013 0.000843 0.002580 4.00000 -4.1072 -2.8396 5.9660 7.7798 -59.0050 -140.2503 -182.3167 -1.8006 6.5330 5.8452 68.1857 -13.0596 -55.1260 -1.8006 6.5330 5.8452 -34.9836 74.5207 53.4778 -7.6888 -93.6458 -28.7403 -7.1193 -52.3855 2.8220 154.4488 -10465.4035 -6147.0239 -5769.7411 78.4604 -1574.3568 -36.9404 12.8320 881.5571 35.3024 -3506.7660 -3633.3734 -1755.9613 -44.5008 -70.8400 -22.7098 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DALTON-N04 CRAIGMI 2019-06-11T00:00:00.000+01:00 0 tpssh-Ru-8-O-LS 4 5 Version=EM64L-G09RevA.02 State=5-A HF=-2396.1383518 S2=6.022399 S2-1=0. 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