Gaussian 16 17-Sep-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 195 C1[X(C31H29ClN3ORuS)] RwB97XD Gen SP #P wB97XD/gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) 598.9392 1 1 AuxInfo=1/0/N:8;12;16;18;20;22;24;25;28;31;32;34;36;38;40;41;44;45;47;49;50;52;54;56;57;59;61;62;64;66;67;2;5;6;7;4;1;3;9;10;11;13;14;15;17;19;21;23;26;27;29;30;33;35;37;39;42;43;46;48;51;53;55;58;60;63;65/rA:67nRuCl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4634,-.186,-.2352;2.3671,-.2855,2.1013;4.6324,-.8816,-.1899;4.8758,-2.301,-.6226;2.6662,1.9112,-.1492;.3953,.4135,-.5613;1.5845,-2.0882,-.3789;5.5386,-.6764,1.3671;5.5313,.3715,1.6917;6.5551,-1.0478,1.1825;5.015,-1.2918,2.1072;5.6441,.1589,-1.2867;5.2109,.0636,-2.2913;6.6656,-.2453,-1.28;5.6189,1.2051,-.9546;3.5852,2.6381,.5088;4.3957,2.0822,.9783;3.509,4.025,.6148;4.2844,4.5681,1.1566;2.4293,4.6862,.0316;2.3371,5.772,.0976;1.4517,3.9297,-.6217;.5774,4.4059,-1.0681;1.5927,2.5475,-.6942;.5835,1.6491,-1.3695;-.366,2.1753,-1.5483;.9751,1.3453,-2.3551;-.1769,-.7087,-1.3534;.1772,-.6012,-2.3919;-1.2749,-.6637,-1.3853;.3004,-2.0426,-.826;-.5018,-3.1789,-.8466;-1.5307,-3.1038,-1.1998;.0238,-4.3939,-.3972;-.5903,-5.2968,-.4034;1.3389,-4.4293,.0609;1.7933,-5.3537,.4197;2.0904,-3.2559,.0568;3.1338,-3.2364,.369;-1.7924,1.1407,.5166;-.3741,.6752,.7157;-.302,-.2439,1.3047;.2046,1.4259,1.2667;-2.8914,.2426,.4929;-2.7624,-1.1657,.7682;-1.7911,-1.5688,1.0509;-3.8333,-2.0095,.7159;-3.7046,-3.0706,.9446;-5.1473,-1.5363,.3872;-6.2594,-2.3932,.3185;-6.1227,-3.46,.5108;-7.5252,-1.892,.0147;-8.38,-2.5696,-.0351;-7.7071,-.5288,-.2203;-8.7017,-.1413,-.453;-6.6241,.3656,-.1579;-6.7862,1.7755,-.3826;-7.7857,2.154,-.6096;-5.7256,2.6286,-.3088;-5.863,3.6998,-.4731;-4.4041,2.1477,-.0133;-3.3023,3.0144,.0841;-3.455,4.0886,-.042;-2.032,2.5141,.3467;-1.1962,3.2114,.4442;-4.2028,.7488,.2067;-5.3209,-.1394,.144; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1432617.1.llarga3d.q/Gau-61781.inp" -scrdir="/sgetmp/1432617.1.llarga3d.q/" chk=/users/iroca/tfm/ts/2a-2b/Ru2a-Cl_wB97XD_tzvpd_cl_smd.chk nproc=32 mem=5Gb #P wB97XD/gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,70=32201,72=4,74=-58/1,2,3 4//1 5/5=2,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7 99/5=1,9=1/99 Ru2a-Cl 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 67 102 35 32 16 14 14 14 12 1 1 1 12 1 1 1 12 1 12 1 12 1 12 1 12 12 1 1 12 1 1 12 12 1 12 1 12 1 12 1 12 12 1 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 12 101.9037000 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 0 3 0 0 2 2 2 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 0 1 1 0 1 1 0 0 1 0 1 0 1 0 1 0 0 1 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 0 1 0 1 0 0 -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 /aplic/Gaussian/g16_a03/g16/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. One-electron integral symmetry used in STVInt (5D, 7F) 8 12 16 18 20 22 24 25 28 31 32 34 36 38 40 41 44 45 47 49 50 52 54 56 57 59 61 62 64 66 67 9 10 11 13 14 15 17 19 21 23 26 27 29 30 33 35 37 39 42 43 46 48 51 53 55 58 60 63 65 5 6 7 4 3 1 def2TZVP 2 S 7 1.00 6.9507990945e+04 1.0426156880e+04 2.3732334061e+03 6.7156420071e+02 2.1841999790e+02 7.7572249714e+01 2.8888815277e+01 5.4314897497e-04 4.1990463961e-03 2.1592141679e-02 8.4598850094e-02 2.4757249724e-01 4.7016930228e-01 3.7436370716e-01 S 3 1.00 1.2710527185e+02 3.9339582961e+01 7.6740679989e+00 2.5182166603e-02 1.0786112456e-01 -2.7408821574e-01 S 2 1.00 3.8745627630e+00 1.8385832573e+00 1.3213875014e+00 6.8636955368e-01 S 1 1.00 5.0229057542e-01 1.0000000000e+00 S 1 1.00 1.7962723420e-01 1.0000000000e+00 S 1 1.00 6.1133095854e-02 1.0000000000e+00 P 5 1.00 6.6650423284e+02 1.5764241690e+02 5.0262520978e+01 1.8536078105e+01 7.2940532777e+00 2.3632663836e-03 1.8879300374e-02 8.7206341273e-02 2.5285612970e-01 4.3507154820e-01 P 1 1.00 2.9433248995e+00 3.5026513165e-01 P 1 1.00 1.0404970818e+00 1.0000000000e+00 P 1 1.00 3.8456415080e-01 1.0000000000e+00 P 1 1.00 1.3069642732e-01 1.0000000000e+00 P 1 1.00 3.5381580722e-02 1.0000000000e+00 D 2 1.00 4.6100000000e+00 1.0110000000e+00 2.0000000000e-01 1.0000000000e+00 D 1 1.00 3.3900000000e-01 1.0000000000e+00 D 1 1.00 9.9601358790e-02 1.0000000000e+00 F 1 1.00 7.0600000000e-01 1.0000000000e+00 1 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.1052690 5.4147450 209.82297100 30.65472600 0.00000000 0.00000000 P - G 2 2 9.7712710 5.0739910 146.33618200 24.12787700 0.00000000 0.00000000 D - G 2 2 7.6714230 4.1365650 67.51589700 9.87010400 0.00000000 0.00000000 F - G 2 2 11.3600000 5.6800000 -28.34061600 -4.94462900 0.00000000 0.00000000 2 17 No pseudopotential on this center. 3 16 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 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 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 67 67 67 1.00e+00 60 T Grimme-D2 -0.0747637584 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 C31H29ClN3ORuS(1+) 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 0 598.9392 AuxInfo=1/0/N:8;12;16;18;20;22;24;25;28;31;32;34;36;38;40;41;44;45;47;49;50;52;54;56;57;59;61;62;64;66;67;2;5;6;7;4;1;3;9;10;11;13;14;15;17;19;21;23;26;27;29;30;33;35;37;39;42;43;46;48;51;53;55;58;60;63;65/rA:67nRuCl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4634,-.186,-.2352;2.3671,-.2855,2.1013;4.6324,-.8816,-.1899;4.8758,-2.301,-.6226;2.6662,1.9112,-.1492;.3953,.4135,-.5613;1.5845,-2.0882,-.3789;5.5386,-.6764,1.3671;5.5313,.3715,1.6917;6.5551,-1.0478,1.1825;5.015,-1.2918,2.1072;5.6441,.1589,-1.2867;5.2109,.0636,-2.2913;6.6656,-.2453,-1.28;5.619,1.2051,-.9546;3.5852,2.6381,.5088;4.3957,2.0822,.9783;3.509,4.025,.6148;4.2844,4.5681,1.1566;2.4293,4.6862,.0316;2.3371,5.772,.0976;1.4517,3.9297,-.6217;.5774,4.4059,-1.0682;1.5927,2.5475,-.6942;.5835,1.6491,-1.3695;-.366,2.1753,-1.5483;.9751,1.3453,-2.3551;-.1769,-.7087,-1.3534;.1772,-.6012,-2.3919;-1.2749,-.6637,-1.3852;.3004,-2.0426,-.826;-.5018,-3.1789,-.8466;-1.5307,-3.1038,-1.1998;.0238,-4.3939,-.3972;-.5903,-5.2968,-.4034;1.3389,-4.4293,.0609;1.7933,-5.3537,.4197;2.0904,-3.2559,.0568;3.1338,-3.2364,.369;-1.7924,1.1407,.5166;-.3741,.6752,.7157;-.302,-.2439,1.3047;.2046,1.4259,1.2667;-2.8914,.2426,.4929;-2.7623,-1.1657,.7682;-1.7911,-1.5688,1.0509;-3.8333,-2.0095,.7159;-3.7046,-3.0706,.9447;-5.1473,-1.5363,.3872;-6.2594,-2.3932,.3185;-6.1227,-3.4601,.5108;-7.5252,-1.892,.0147;-8.38,-2.5696,-.0351;-7.7071,-.5288,-.2203;-8.7017,-.1413,-.453;-6.6241,.3656,-.1579;-6.7862,1.7756,-.3826;-7.7857,2.154,-.6096;-5.7255,2.6286,-.3088;-5.863,3.6998,-.4731;-4.4041,2.1477,-.0133;-3.3023,3.0144,.0841;-3.455,4.0886,-.042;-2.032,2.5141,.3467;-1.1962,3.2114,.4442;-4.2028,.7488,.2067;-5.3209,-.1394,.144; 0.1647580 0.0545919 0.0436741 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= 1504 1504 1504 1504 1504 MxSgAt= 67 MxSgA2= 67. 1 Closed 1 1 1 -2385.92387306575 -2387.40018687437 -1.476313808617 -2390.15043280478 -2.750245930409 -2391.44400433471 -1.293571529936 -2391.63235576952 -0.188351434807 -2391.65416098465 -0.021805215130 -2391.66514166996 -0.010980685310 -2391.66663334791 -0.001491677948 -2391.66717375153 -0.000540403625 -2391.66757441427 -0.000400662740 -2391.66779188884 -0.000217474563 -2391.66788050477 -0.000088615931 -2391.66790215374 -0.000021648975 -2391.66790472358 -0.000002569840 -2391.66790513400 -0.000000410419 -2391.66790521389 -0.000000079892 -2391.66790525811 -0.000000044213 -2391.66790528100 -0.000000022892 -2391.66790529026 -0.000000009264 -2391.66790529328 -0.000000003018 -2391.66790529410 -0.000000000816 -2391.66790529430 -0.000000000201 -2391.66790529433 -0.000000000034 -2391.66790529 23 2.321005068225e+03 -1.544051680854e+04 5.782140748069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 671088640 LenX= 666069567 LenY= 663590517 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT50297.400S 2025-09-17T19:56:34.000 -101.63251 -89.15801 -19.23018 -14.50375 -14.49345 -14.49005 -10.35784 -10.35529 -10.34558 -10.33851 -10.33784 -10.33783 -10.32602 -10.32140 -10.31814 -10.31402 -10.31264 -10.31235 -10.31100 -10.31046 -10.31007 -10.30950 -10.30892 -10.30882 -10.30879 -10.30771 -10.30733 -10.30610 -10.29810 -10.29746 -10.29717 -10.29682 -10.29623 -10.29597 -10.29585 -10.29560 -10.29473 -9.51827 -8.17411 -7.26206 -7.25753 -7.25734 -6.12180 -6.12133 -6.11743 -3.11872 -1.95885 -1.95388 -1.95295 -1.13488 -1.08987 -1.07826 -1.05416 -1.00234 -0.96075 -0.93887 -0.92297 -0.91925 -0.91333 -0.90820 -0.90019 -0.89176 -0.87769 -0.85421 -0.84923 -0.84128 -0.82964 -0.82253 -0.81857 -0.80118 -0.75880 -0.74989 -0.74630 -0.73029 -0.72646 -0.72175 -0.71726 -0.71310 -0.70923 -0.68478 -0.64371 -0.63826 -0.62149 -0.61607 -0.61360 -0.61084 -0.60405 -0.60152 -0.58681 -0.58042 -0.57732 -0.57227 -0.56909 -0.56192 -0.55753 -0.55149 -0.54868 -0.53863 -0.53250 -0.53130 -0.52822 -0.52429 -0.52323 -0.52189 -0.51506 -0.51348 -0.50839 -0.50660 -0.50465 -0.50313 -0.48936 -0.48653 -0.48410 -0.48061 -0.47620 -0.47397 -0.47319 -0.46880 -0.46509 -0.45826 -0.45485 -0.45114 -0.44399 -0.44029 -0.43777 -0.41712 -0.41216 -0.41122 -0.40625 -0.40129 -0.39573 -0.39079 -0.38898 -0.38055 -0.37393 -0.36604 -0.36173 -0.35555 -0.35254 -0.34561 -0.34217 -0.31121 -0.30607 -0.29577 -0.28463 -0.27235 -0.01525 -0.01207 0.01529 0.01845 0.01898 0.03067 0.03843 0.04516 0.06068 0.06858 0.06899 0.08692 0.09484 0.10102 0.10250 0.11067 0.11388 0.12196 0.12498 0.12924 0.13365 0.13571 0.14074 0.14232 0.14556 0.14929 0.15472 0.15639 0.15841 0.16312 0.16806 0.17149 0.17283 0.17427 0.17868 0.18146 0.18562 0.18812 0.18954 0.19172 0.19456 0.19693 0.20078 0.20443 0.20636 0.20769 0.21111 0.21330 0.21854 0.22118 0.22483 0.22876 0.23003 0.23156 0.23729 0.23949 0.24505 0.24579 0.25356 0.25373 0.25917 0.26148 0.26279 0.26319 0.26508 0.26856 0.27137 0.27701 0.27905 0.27985 0.28335 0.28654 0.29058 0.29312 0.29418 0.29808 0.30162 0.30429 0.30581 0.30984 0.31298 0.31640 0.31654 0.31935 0.31990 0.32345 0.32539 0.32610 0.32678 0.33115 0.33427 0.33659 0.33719 0.33778 0.34063 0.34389 0.34482 0.34775 0.35015 0.35180 0.35470 0.35765 0.35856 0.36092 0.36219 0.36483 0.36706 0.36869 0.37289 0.38044 0.38163 0.38520 0.38649 0.39003 0.39069 0.39438 0.39671 0.39763 0.39943 0.40188 0.40388 0.40848 0.40913 0.41353 0.41643 0.41928 0.42045 0.42482 0.42687 0.43103 0.43182 0.43417 0.43701 0.44220 0.44376 0.44564 0.45041 0.45108 0.45585 0.45747 0.46153 0.46331 0.46453 0.46817 0.47099 0.47304 0.47890 0.48105 0.48430 0.48618 0.48835 0.48950 0.49201 0.49417 0.49674 0.49961 0.50092 0.50315 0.50753 0.51185 0.51286 0.51407 0.51596 0.51769 0.51935 0.52216 0.52684 0.53057 0.53189 0.53672 0.54105 0.54270 0.54411 0.55210 0.55366 0.55677 0.55920 0.56150 0.56264 0.56441 0.56824 0.57165 0.57387 0.57426 0.57709 0.57930 0.58257 0.58543 0.58794 0.59048 0.59313 0.59481 0.59798 0.59977 0.60465 0.60876 0.60939 0.61066 0.61483 0.61831 0.61972 0.62095 0.62552 0.62753 0.63137 0.63251 0.63738 0.63950 0.64208 0.65425 0.65651 0.65721 0.65973 0.66456 0.66838 0.66961 0.67746 0.67942 0.68435 0.68641 0.68821 0.69058 0.69873 0.70102 0.70631 0.70841 0.70956 0.71432 0.71740 0.72068 0.72161 0.72601 0.72973 0.73168 0.73555 0.73739 0.73957 0.74226 0.74604 0.75018 0.75221 0.75742 0.76000 0.76257 0.76341 0.76747 0.76862 0.77434 0.77982 0.78147 0.78273 0.78408 0.78532 0.79004 0.79546 0.79929 0.80493 0.80987 0.81285 0.81525 0.81756 0.81931 0.82219 0.82340 0.82672 0.83117 0.83456 0.83947 0.84080 0.84309 0.84422 0.84686 0.85161 0.85302 0.85822 0.86571 0.86739 0.86900 0.87194 0.87546 0.88076 0.88149 0.88595 0.88868 0.89253 0.89361 0.89912 0.90059 0.90565 0.90600 0.91078 0.91560 0.91852 0.92201 0.92449 0.92785 0.93109 0.93580 0.93842 0.94061 0.94884 0.95132 0.95715 0.96271 0.96404 0.96971 0.97472 0.97665 0.98087 0.98371 0.98744 0.99201 0.99664 0.99884 1.00833 1.01167 1.01443 1.01673 1.02307 1.02675 1.03021 1.03496 1.03687 1.03961 1.04554 1.04689 1.05607 1.06165 1.06361 1.06733 1.07672 1.07987 1.08345 1.08987 1.09143 1.09577 1.09654 1.10275 1.10652 1.11468 1.11904 1.12380 1.12955 1.13426 1.13693 1.14043 1.14355 1.14936 1.15459 1.15765 1.16211 1.16362 1.16763 1.17280 1.18024 1.18337 1.18954 1.19537 1.19933 1.20001 1.20704 1.21377 1.21486 1.21958 1.22270 1.23159 1.23521 1.24089 1.24712 1.25540 1.25950 1.26085 1.26450 1.27103 1.28079 1.28502 1.28966 1.29221 1.29945 1.30340 1.31084 1.31251 1.31495 1.32508 1.32612 1.32806 1.33105 1.33734 1.34049 1.34412 1.34438 1.35210 1.35607 1.35810 1.36725 1.36888 1.37552 1.38223 1.38526 1.38892 1.39341 1.39608 1.40094 1.40592 1.41220 1.41422 1.41992 1.42571 1.42624 1.43061 1.43437 1.43698 1.44564 1.44998 1.45388 1.46663 1.46748 1.47514 1.47911 1.48957 1.49679 1.50336 1.50468 1.50926 1.51990 1.52546 1.52662 1.53184 1.53743 1.53922 1.54225 1.54740 1.55083 1.55435 1.55790 1.56321 1.56454 1.56791 1.57058 1.57270 1.57672 1.58292 1.58435 1.58932 1.59188 1.59726 1.60002 1.60512 1.60675 1.60843 1.61278 1.61730 1.62126 1.62282 1.62583 1.62932 1.63298 1.63771 1.64217 1.64459 1.64905 1.65333 1.65533 1.66165 1.66518 1.66830 1.66990 1.67886 1.68331 1.68524 1.69055 1.69470 1.69952 1.70027 1.70213 1.71055 1.71349 1.71976 1.72587 1.72901 1.73273 1.73640 1.73980 1.74344 1.74494 1.74770 1.75041 1.75193 1.75455 1.75814 1.76203 1.77161 1.77355 1.77722 1.78012 1.78251 1.78423 1.79271 1.79362 1.79553 1.79734 1.80318 1.80776 1.81035 1.81490 1.81641 1.81958 1.82681 1.82732 1.83173 1.83553 1.84120 1.84367 1.84832 1.85366 1.85667 1.86342 1.86464 1.86974 1.87591 1.87808 1.88304 1.89110 1.89710 1.89980 1.90345 1.91139 1.91189 1.91776 1.91968 1.93157 1.93333 1.94182 1.94556 1.95196 1.95402 1.96122 1.96310 1.96806 1.97429 1.98495 1.98976 1.99609 2.00303 2.00992 2.01246 2.02456 2.02841 2.03177 2.03610 2.03870 2.04239 2.04636 2.05635 2.05857 2.06384 2.07154 2.07289 2.07705 2.07789 2.08437 2.09345 2.09471 2.09654 2.10340 2.10937 2.11370 2.11803 2.12262 2.12401 2.12949 2.13824 2.14502 2.14774 2.15403 2.15777 2.16258 2.16867 2.17188 2.17859 2.17928 2.18684 2.18898 2.19757 2.20278 2.20745 2.20852 2.21162 2.21538 2.22292 2.22537 2.22653 2.22998 2.23956 2.24172 2.24401 2.24994 2.25264 2.25594 2.25772 2.26045 2.26311 2.27331 2.27490 2.27955 2.28259 2.28674 2.29261 2.29676 2.30085 2.30395 2.30983 2.31265 2.31713 2.32032 2.32244 2.32886 2.33520 2.33656 2.33923 2.34511 2.35045 2.35157 2.35526 2.36420 2.37069 2.37651 2.38371 2.38511 2.38756 2.39472 2.40099 2.40469 2.40666 2.40831 2.41976 2.42669 2.43106 2.43394 2.43645 2.44043 2.44677 2.45710 2.45856 2.46323 2.47456 2.47611 2.48082 2.49342 2.49392 2.49818 2.50427 2.50677 2.51860 2.52674 2.53011 2.53977 2.54141 2.54308 2.54828 2.55654 2.55985 2.56082 2.56961 2.57893 2.58750 2.59076 2.59987 2.60057 2.60780 2.61632 2.62368 2.62563 2.63073 2.63382 2.63612 2.63987 2.64665 2.65134 2.65591 2.66121 2.66358 2.66605 2.66682 2.67109 2.67534 2.67846 2.68304 2.68882 2.69316 2.69618 2.70281 2.70322 2.70760 2.71233 2.71308 2.71882 2.71932 2.72457 2.73019 2.73378 2.73837 2.74223 2.74648 2.75357 2.75479 2.75622 2.76036 2.76373 2.76515 2.77209 2.77507 2.77817 2.78437 2.78529 2.78853 2.79224 2.79568 2.80114 2.80510 2.80542 2.81063 2.81298 2.81893 2.82285 2.82545 2.83163 2.83357 2.83760 2.84017 2.84206 2.84869 2.85609 2.85854 2.86348 2.86793 2.87064 2.87627 2.87875 2.88080 2.88435 2.88837 2.89159 2.89545 2.90039 2.90420 2.90714 2.91065 2.91574 2.91975 2.92257 2.92681 2.93124 2.93336 2.93535 2.94198 2.94561 2.94772 2.95346 2.95716 2.95886 2.96263 2.97218 2.97658 2.98201 2.98371 2.98941 2.99240 2.99786 3.00252 3.01317 3.01524 3.01815 3.02103 3.02549 3.02720 3.03394 3.04296 3.04725 3.04754 3.05719 3.05840 3.06002 3.06854 3.07077 3.07456 3.07844 3.08371 3.08741 3.08761 3.09350 3.09990 3.10081 3.10565 3.11262 3.11656 3.11985 3.12352 3.12449 3.13336 3.13603 3.14155 3.14317 3.14719 3.14838 3.15512 3.15750 3.15933 3.16308 3.16481 3.16662 3.16731 3.17231 3.17835 3.18067 3.18419 3.19071 3.19421 3.20030 3.20445 3.20757 3.21209 3.21626 3.22039 3.22397 3.22840 3.23144 3.23638 3.23759 3.24087 3.24256 3.24571 3.24621 3.24801 3.25166 3.25614 3.25743 3.25814 3.26254 3.26546 3.26768 3.27166 3.27475 3.27626 3.28579 3.28919 3.29213 3.30022 3.30391 3.31234 3.31766 3.31828 3.32884 3.33251 3.33460 3.33910 3.34559 3.34606 3.34805 3.35251 3.35360 3.35796 3.36264 3.36665 3.36931 3.37628 3.38126 3.38413 3.39216 3.39333 3.39915 3.40184 3.40361 3.41114 3.41371 3.41806 3.42014 3.42568 3.43153 3.43706 3.44072 3.44272 3.44644 3.45170 3.45243 3.45603 3.45859 3.46293 3.46318 3.47489 3.47650 3.48324 3.48597 3.49071 3.49323 3.49535 3.49720 3.50057 3.50882 3.51053 3.51481 3.51813 3.52091 3.52673 3.53203 3.53607 3.54031 3.54189 3.54577 3.54891 3.55849 3.56200 3.56608 3.56922 3.57128 3.57302 3.57923 3.58146 3.58440 3.58948 3.59272 3.59487 3.60477 3.60565 3.60894 3.61469 3.62372 3.63452 3.63605 3.64067 3.64767 3.65413 3.65775 3.66243 3.66482 3.66519 3.67077 3.67413 3.67704 3.68096 3.68423 3.68981 3.69524 3.69700 3.70154 3.70908 3.71423 3.71653 3.71924 3.72672 3.73028 3.73356 3.73897 3.75039 3.75469 3.76257 3.76310 3.76943 3.77771 3.78378 3.79604 3.79965 3.80413 3.80676 3.81709 3.82060 3.82532 3.82958 3.84900 3.86103 3.86743 3.87367 3.87606 3.88706 3.89305 3.89908 3.90576 3.91694 3.92131 3.92518 3.93676 3.93818 3.94987 3.95232 3.96032 3.97122 3.97808 3.97970 3.98442 3.98645 3.98838 3.99298 4.00413 4.00720 4.01614 4.02914 4.03473 4.04777 4.06044 4.07244 4.07832 4.08024 4.08602 4.09540 4.10126 4.11990 4.12394 4.13259 4.13667 4.13933 4.14770 4.16737 4.17315 4.18152 4.18519 4.18815 4.19291 4.20231 4.20622 4.21213 4.21464 4.21990 4.22484 4.24024 4.24462 4.25886 4.26165 4.26503 4.27497 4.28019 4.28232 4.29042 4.29389 4.29841 4.30286 4.31488 4.31801 4.32576 4.33031 4.33224 4.33715 4.35019 4.35493 4.35861 4.36946 4.37569 4.37950 4.38711 4.38937 4.39177 4.39810 4.40007 4.40279 4.41220 4.41791 4.42884 4.43457 4.43771 4.45043 4.45735 4.46732 4.47443 4.47545 4.48580 4.48739 4.49451 4.49939 4.50439 4.51585 4.53062 4.53746 4.54320 4.55267 4.55419 4.56446 4.57469 4.58172 4.59070 4.59603 4.60824 4.63129 4.65022 4.65398 4.66191 4.66675 4.67483 4.68116 4.69212 4.69837 4.71519 4.72351 4.73668 4.74725 4.74787 4.80533 4.81252 4.82335 4.84757 4.86146 4.86393 4.86846 4.87805 4.89181 4.91489 4.92160 4.93323 4.95880 4.97286 4.98489 4.99454 4.99841 5.01098 5.01597 5.02678 5.03367 5.04735 5.05897 5.08008 5.08405 5.09188 5.09829 5.09971 5.12302 5.13156 5.13905 5.15830 5.18206 5.19030 5.21723 5.22004 5.22628 5.23906 5.24784 5.25430 5.25499 5.26736 5.27700 5.28568 5.29523 5.30151 5.31968 5.32961 5.33763 5.33892 5.35838 5.36270 5.36669 5.39306 5.40673 5.42193 5.42968 5.45107 5.46058 5.46802 5.48892 5.51307 5.52601 5.53175 5.53570 5.54278 5.56620 5.57835 5.58494 5.59155 5.59409 5.61568 5.63136 5.64799 5.73292 5.75568 5.80076 5.81035 5.84212 5.85780 5.87019 5.89206 5.89849 5.91951 5.93119 5.94026 5.97198 6.02136 6.10849 6.16471 6.17045 6.37926 6.44480 6.49304 6.80773 6.82143 6.99183 9.44246 9.50771 9.58575 11.10601 11.16516 11.25181 20.71798 22.14293 22.34105 22.37821 22.44369 22.44954 22.65292 22.68922 22.69673 22.69890 22.71196 22.72737 22.73384 22.78317 22.81125 22.82633 22.83558 22.90058 22.97167 22.97920 23.01784 23.03603 23.07280 23.10911 23.13271 23.18302 23.22083 23.23131 23.28312 23.47571 23.59474 24.15595 25.78914 29.41558 32.78071 32.81373 32.90261 43.85515 97.05486 1-A. Mulliken 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 Ru Cl S O N N N C H H H C H H H C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.416551 -0.552683 0.530288 -0.640518 -0.185696 -0.135039 -0.179354 -0.394097 0.185457 0.189688 0.192338 -0.408219 0.195649 0.191354 0.184444 -0.062898 0.190526 -0.160885 0.186200 -0.106210 0.187472 -0.258928 0.195154 0.206262 -0.155733 0.208076 0.189790 -0.178269 0.186282 0.207652 0.220310 -0.269942 0.200981 -0.098811 0.184984 -0.162175 0.183250 -0.029530 0.176858 0.303401 -0.321374 0.228044 0.218993 0.004129 -0.337564 0.197827 -0.280493 0.154201 0.117339 -0.209838 0.160221 -0.128122 0.164026 -0.202120 0.160272 0.105566 -0.239515 0.156740 -0.206898 0.156286 0.057903 -0.214835 0.155063 -0.296379 0.195216 0.076956 -0.005622 1.00000 6.1798 6.6751 -7.1564 11.5742 -170.3959 -178.9425 -251.6406 36.0452 3.2176 -6.5579 29.9305 21.3838 -51.3143 36.0452 3.2176 -6.5579 255.9833 55.3763 -61.5127 27.3565 126.3632 -12.5911 112.2320 2.5488 14.0717 3.4513 -18121.7450 -5571.0845 -1274.9847 660.4027 497.7352 391.5083 -64.9428 -90.8046 -1.3581 -4478.7106 -4136.3592 -1502.7728 -138.3579 172.0232 10.9607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN80 IROCA 2025-09-17T00:00:00.000 0 Ru2a-Cl 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-2391.6679053 RMSD=5.008e-09 Dipole=2.4313047,2.6261829,-2.8155635 Quadrupole=22.2525713,15.8983451,-38.1509164,26.7987059,2.3922111,-4.875607 PG=C01 [X(C31H29Cl1N3O1Ru1S1)] 0 2.463389 -0.186 -0.235241 0 2.367093 -0.285496 2.101298 0 4.632402 -0.881595 -0.18986 0 4.875804 -2.300992 -0.622574 0 2.666226 1.911163 -0.149243 0 0.395285 0.413465 -0.56133 0 1.584468 -2.0882 -0.378866 0 5.538637 -0.676365 1.367138 0 5.531319 0.371473 1.691679 0 6.555109 -1.047798 1.182526 0 5.014995 -1.291756 2.107157 0 5.644108 0.158882 -1.286695 0 5.210895 0.063573 -2.291347 0 6.665562 -0.245297 -1.280045 0 5.618952 1.205058 -0.954558 0 3.585208 2.638072 0.508771 0 4.395698 2.082165 0.978267 0 3.509016 4.02496 0.614786 0 4.284449 4.568076 1.15661 0 2.429317 4.686176 0.03161 0 2.337109 5.771989 0.09764 0 1.451743 3.929665 -0.621653 0 0.577426 4.405922 -1.068152 0 1.592699 2.5475 -0.694218 0 0.583512 1.649101 -1.369493 0 -0.36597 2.175297 -1.548327 0 0.975115 1.345335 -2.355106 0 -0.176873 -0.708733 -1.353385 0 0.177221 -0.601216 -2.391899 0 -1.274906 -0.663735 -1.385247 0 0.300413 -2.04263 -0.825995 0 -0.501756 -3.178946 -0.846556 0 -1.530733 -3.103832 -1.199751 0 0.023827 -4.393897 -0.397197 0 -0.59026 -5.296783 -0.403391 0 1.338934 -4.429281 0.060889 0 1.793268 -5.353661 0.419691 0 2.090442 -3.255871 0.056815 0 3.133793 -3.236403 0.369037 0 -1.792399 1.140689 0.516634 0 -0.374112 0.675193 0.715711 0 -0.301961 -0.243934 1.30465 0 0.204633 1.425888 1.266727 0 -2.891361 0.242626 0.492899 0 -2.762348 -1.165681 0.768207 0 -1.791139 -1.568836 1.050887 0 -3.833338 -2.009481 0.715889 0 -3.704631 -3.07062 0.944654 0 -5.147337 -1.536268 0.387195 0 -6.259387 -2.3932 0.318465 0 -6.122673 -3.460053 0.510793 0 -7.525151 -1.891995 0.014701 0 -8.380021 -2.569639 -0.035061 0 -7.707128 -0.528779 -0.220269 0 -8.701726 -0.141311 -0.453035 0 -6.624061 0.36559 -0.157939 0 -6.786235 1.775551 -0.382584 0 -7.78566 2.154 -0.60958 0 -5.725545 2.628596 -0.30883 0 -5.862971 3.699789 -0.473107 0 -4.404133 2.147693 -0.01332 0 -3.302274 3.01442 0.084142 0 -3.455 4.088614 -0.041972 0 -2.032029 2.514112 0.346703 0 -1.196233 3.211379 0.444176 0 -4.202784 0.748755 0.206736 0 -5.32095 -0.139413 0.144014