Gaussian 16 17-Sep-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 198 C1[X(C31H29Cl2N3ORuS)] RB3LYP Gen SP #P B3LYP/Gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJSCRF=(SMD,Solvent=Ethanol) 634.3922000000001 0 1 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;44;45;47;49;50;52;54;55;57;59;61;62;64;66;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;42;43;46;48;51;53;56;58;60;63;65/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2402,.0498,-.4121;1.4808,1.6258,-2.1343;2.6631,-1.7177,-2.0617;4.3678,.7611,-.6428;4.974,1.5288,.5212;2.631,-1.255,1.1285;.2535,-.779,-.0286;1.5541,1.5181,.8762;4.6918,1.7398,-2.1306;5.7669,1.9631,-2.1423;4.0838,2.6467,-2.047;4.3606,1.1626,-3.0028;5.5273,-.601,-.9591;6.5312,-.1576,-.9921;5.2377,-1.1055,-1.8882;5.4371,-1.3023,-.1217;3.6652,-1.1751,1.9903;4.3447,-.3316,1.8429;3.8442,-2.0957,3.0187;4.7029,-1.9932,3.684;2.9146,-3.1242,3.181;3.0282,-3.8627,3.9773;1.8189,-3.1744,2.3165;1.0485,-3.9397,2.4266;1.7011,-2.2291,1.2998;.5429,-2.1884,.3415;.8336,-2.7059,-.5841;-.3396,-2.6869,.7755;-.2837,-.0425,1.1444;-1.3815,-.0332,1.1445;.0185,-.5885,2.0515;.2717,1.3478,1.2764;-.4577,2.3812,1.858;-1.5006,2.2124,2.1307;.1595,3.6158,2.0734;-.395,4.4422,2.5231;1.4948,3.7656,1.704;2.0288,4.7036,1.8629;2.1587,2.6982,1.1028;3.2069,2.7585,.8065;-.6187,-.688,-1.249;-.1159,-1.2977,-2.01;-.5439,.3431,-1.6038;-2.0448,-1.1302,-1.0421;-2.3687,-2.4906,-1.1518;-1.5864,-3.1953,-1.4429;-3.6569,-2.9614,-.9168;-3.8777,-4.0273,-1.0133;-4.6878,-2.0773,-.5586;-6.0253,-2.5317,-.2916;-6.2331,-3.6017,-.3715;-7.0143,-1.6592,.0527;-8.0263,-2.0194,.2537;-6.7581,-.2485,.1583;-7.7627,.6694,.512;-8.7708,.2994,.7148;-7.4851,2.0337,.6024;-8.2796,2.7317,.8766;-6.201,2.5128,.3422;-5.9885,3.5827,.4094;-5.1646,1.632,-.0133;-3.8325,2.0872,-.298;-3.6261,3.1593,-.2482;-2.8374,1.2188,-.6382;-1.8458,1.613,-.8596;-3.0702,-.2026,-.7214;-4.3967,-.6808,-.464;-5.4374,.2325,-.1075; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1432507.1.llarga3d.q/Gau-58188.inp" -scrdir="/sgetmp/1432507.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/trans_fac-2b/i_wb97xd_TZVPD_Cl_SMD_ethanol/Ru2b_ nproc=16 mem=3Gb #P B3LYP/Gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ SCR 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=-5,124=41/1,2,3 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 Ru2b 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 68 102 35 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 1 1 12 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 12 101.9037000 34.9688527 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 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 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 12.0000000 0 3 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 1 1 0 0 1 0 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 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 -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) 9 13 17 19 21 23 25 26 29 32 33 35 37 39 41 44 45 47 49 50 52 54 55 57 59 61 62 64 66 67 68 10 11 12 14 15 16 18 20 22 24 27 28 30 31 34 36 38 40 42 43 46 48 51 53 56 58 60 63 65 6 7 8 5 4 1 def2TZVP 2 3 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 17 No pseudopotential on this center. 4 16 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 7 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 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 6 No pseudopotential on this center. 56 1 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. 68 6 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 68 68 68 1.00e+00 60 T Grimme-D3(BJ) -0.2181515532 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 C31H29Cl2N3ORuS 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 0 634.3922000000001 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;44;45;47;49;50;52;54;55;57;59;61;62;64;66;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;42;43;46;48;51;53;56;58;60;63;65/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2402,.0498,-.4121;1.4807,1.6258,-2.1343;2.6631,-1.7177,-2.0617;4.3678,.7611,-.6428;4.974,1.5288,.5212;2.631,-1.255,1.1285;.2535,-.779,-.0286;1.5541,1.5181,.8762;4.6918,1.7398,-2.1306;5.7669,1.9631,-2.1423;4.0838,2.6467,-2.047;4.3606,1.1626,-3.0028;5.5273,-.601,-.9591;6.5312,-.1576,-.9921;5.2377,-1.1054,-1.8882;5.4371,-1.3023,-.1217;3.6652,-1.1751,1.9903;4.3447,-.3315,1.8429;3.8442,-2.0957,3.0187;4.7029,-1.9932,3.684;2.9145,-3.1242,3.181;3.0282,-3.8627,3.9773;1.8189,-3.1744,2.3164;1.0485,-3.9397,2.4266;1.7011,-2.2291,1.2998;.5429,-2.1884,.3415;.8336,-2.7059,-.5841;-.3396,-2.6869,.7755;-.2837,-.0426,1.1444;-1.3815,-.0332,1.1445;.0185,-.5885,2.0515;.2717,1.3478,1.2764;-.4577,2.3812,1.858;-1.5006,2.2124,2.1307;.1595,3.6158,2.0734;-.395,4.4422,2.5231;1.4948,3.7656,1.704;2.0288,4.7036,1.8629;2.1587,2.6982,1.1028;3.2069,2.7585,.8065;-.6187,-.688,-1.249;-.1159,-1.2977,-2.01;-.5439,.3431,-1.6038;-2.0448,-1.1302,-1.0421;-2.3687,-2.4906,-1.1518;-1.5864,-3.1953,-1.4429;-3.6569,-2.9614,-.9168;-3.8777,-4.0273,-1.0134;-4.6878,-2.0773,-.5586;-6.0253,-2.5317,-.2916;-6.2331,-3.6017,-.3715;-7.0143,-1.6592,.0527;-8.0263,-2.0194,.2537;-6.7581,-.2485,.1583;-7.7627,.6694,.512;-8.7709,.2994,.7148;-7.4851,2.0337,.6024;-8.2796,2.7318,.8766;-6.201,2.5128,.3422;-5.9884,3.5827,.4094;-5.1646,1.632,-.0133;-3.8325,2.0872,-.298;-3.6261,3.1593,-.2483;-2.8374,1.2188,-.6382;-1.8458,1.613,-.8596;-3.0702,-.2026,-.7214;-4.3967,-.6808,-.464;-5.4374,.2325,-.1075; 0.1556914 0.0495398 0.0454225 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= 1555 1555 1555 1555 1555 MxSgAt= 68 MxSgA2= 68. 1 Closed 1 1 1 -2848.30155477567 -2849.55475408395 -1.253199308285 -2850.28802571834 -0.733271634386 -2842.32264337630 7.965382342036 -2852.54176222088 -10.219118844580 -2852.72234066788 -0.180578446994 -2852.82269586589 -0.100355198014 -2852.83152341268 -0.008827546786 -2852.83446655862 -0.002943145944 -2852.83482633462 -0.000359776002 -2852.83495946452 -0.000133129899 -2852.83496571296 -0.000006248434 -2852.83496626629 -0.000000553337 -2852.83496639639 -0.000000130101 -2852.83496641064 -0.000000014246 -2852.83496641341 -0.000000002772 -2852.83496641375 -0.000000000337 -2852.83496641 17 2.781557770313e+03 -1.770978929358e+04 6.560232156855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 397325120 LenY= 394679618 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. 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0.18894 0.19161 0.19461 0.19575 0.19961 0.20332 0.20706 0.20786 0.21057 0.21455 0.21585 0.21935 0.22128 0.22428 0.22629 0.22861 0.23107 0.23298 0.23597 0.23953 0.24077 0.24386 0.24549 0.24650 0.24948 0.25154 0.25325 0.25451 0.25712 0.26149 0.26236 0.26409 0.26542 0.26759 0.26948 0.27280 0.27454 0.27507 0.27798 0.28028 0.28078 0.28318 0.28793 0.28863 0.28981 0.29083 0.29323 0.29664 0.29895 0.30003 0.30188 0.30782 0.31033 0.31123 0.31510 0.31712 0.32094 0.32269 0.32482 0.32585 0.32892 0.33250 0.33394 0.33472 0.34034 0.34313 0.34485 0.34639 0.35070 0.35443 0.35620 0.35646 0.36134 0.36334 0.36759 0.37056 0.37302 0.37455 0.37634 0.37738 0.38163 0.38437 0.38930 0.39226 0.39674 0.39940 0.40240 0.40531 0.40664 0.40800 0.40986 0.41334 0.41532 0.41570 0.41726 0.41883 0.42244 0.42468 0.42501 0.42718 0.42956 0.43415 0.43578 0.44000 0.44069 0.44300 0.44547 0.44863 0.44986 0.45684 0.45829 0.46198 0.46349 0.46452 0.46741 0.46799 0.47227 0.47702 0.47867 0.48196 0.48442 0.48639 0.48869 0.48948 0.49134 0.49383 0.49553 0.49626 0.50087 0.50227 0.50692 0.51002 0.51198 0.51422 0.51665 0.52111 0.52344 0.52921 0.53025 0.53358 0.53518 0.53584 0.53810 0.53874 0.54279 0.54642 0.55212 0.55431 0.55911 0.56135 0.56567 0.57090 0.57258 0.57619 0.58080 0.58708 0.58830 0.58902 0.59278 0.59654 0.60100 0.60430 0.60929 0.61014 0.61349 0.61639 0.61765 0.62166 0.62367 0.62442 0.63234 0.63598 0.63676 0.64256 0.64669 0.64709 0.65063 0.65353 0.65441 0.65757 0.66023 0.66219 0.66353 0.67141 0.67437 0.67571 0.67888 0.68013 0.68184 0.68681 0.68871 0.69208 0.69671 0.69787 0.69985 0.70372 0.70691 0.71046 0.71247 0.71593 0.72006 0.72108 0.72356 0.72461 0.73093 0.73285 0.73617 0.73884 0.74497 0.75122 0.75204 0.75300 0.75489 0.75696 0.75932 0.76387 0.76654 0.76785 0.77189 0.77380 0.77899 0.77937 0.78587 0.78945 0.79508 0.79703 0.80004 0.80406 0.80620 0.80763 0.81304 0.81588 0.81879 0.82020 0.82251 0.82380 0.83018 0.83346 0.83510 0.84036 0.84500 0.84566 0.84841 0.85534 0.85750 0.86171 0.86323 0.86441 0.86742 0.87033 0.87334 0.88241 0.88440 0.88591 0.89245 0.89563 0.89650 0.90367 0.90612 0.91123 0.91261 0.92005 0.92334 0.92460 0.93149 0.93600 0.94030 0.94303 0.94545 0.94724 0.95283 0.96097 0.96529 0.96857 0.97116 0.97541 0.97952 0.98351 0.98873 0.99538 0.99827 1.00088 1.00837 1.01017 1.01734 1.02316 1.02783 1.03092 1.03255 1.03909 1.04035 1.04815 1.05029 1.05210 1.05649 1.06025 1.06581 1.07200 1.07245 1.07922 1.08147 1.08545 1.09242 1.09484 1.09838 1.10172 1.10626 1.10987 1.11700 1.12026 1.12210 1.12597 1.13037 1.13485 1.14075 1.14150 1.14979 1.15342 1.15891 1.16366 1.16848 1.17106 1.17596 1.18676 1.19316 1.19598 1.19850 1.20516 1.20903 1.21091 1.21446 1.22741 1.22998 1.23352 1.24307 1.24707 1.25222 1.25283 1.25494 1.25925 1.26130 1.26687 1.27065 1.27461 1.27611 1.28294 1.28563 1.29426 1.29697 1.29746 1.30435 1.30564 1.31295 1.31609 1.32284 1.32797 1.33055 1.33503 1.33882 1.33981 1.34612 1.35001 1.35888 1.36085 1.36376 1.37233 1.37582 1.37856 1.39110 1.39694 1.39889 1.40304 1.40325 1.41526 1.41809 1.42426 1.42964 1.43598 1.43876 1.44525 1.44784 1.45009 1.45505 1.45886 1.46198 1.46257 1.46537 1.46931 1.47561 1.48054 1.48322 1.48812 1.49077 1.49229 1.49628 1.50114 1.50609 1.50797 1.51383 1.51518 1.52067 1.52683 1.52879 1.53268 1.53541 1.53860 1.54179 1.54590 1.54671 1.55444 1.55851 1.56098 1.56200 1.56721 1.57120 1.57225 1.57919 1.58189 1.58397 1.58707 1.59582 1.59793 1.59889 1.60284 1.60758 1.61268 1.62147 1.62617 1.62886 1.62997 1.63481 1.64007 1.64389 1.64584 1.65047 1.65356 1.66300 1.66416 1.66854 1.67112 1.67255 1.67779 1.67958 1.68283 1.68618 1.68830 1.69141 1.69278 1.69891 1.70196 1.70704 1.70955 1.71493 1.71915 1.72156 1.72699 1.73186 1.73495 1.73722 1.74199 1.74522 1.74782 1.74871 1.75249 1.75938 1.76026 1.77065 1.77128 1.77683 1.78216 1.78345 1.79056 1.79257 1.79534 1.80231 1.80861 1.81490 1.81806 1.82102 1.82990 1.83294 1.83991 1.84175 1.85216 1.85613 1.85830 1.86436 1.87048 1.87468 1.87767 1.88398 1.88847 1.89543 1.89994 1.90507 1.91177 1.91821 1.93034 1.93964 1.94281 1.94699 1.95020 1.95410 1.95952 1.96235 1.96478 1.96690 1.97302 1.97881 1.98775 1.98998 1.99287 2.00046 2.00260 2.00910 2.01656 2.02083 2.02296 2.02592 2.03194 2.03333 2.03591 2.04354 2.04528 2.05212 2.05718 2.05994 2.06411 2.06858 2.07617 2.08070 2.08495 2.08687 2.08993 2.09409 2.09713 2.10279 2.10704 2.10839 2.11039 2.11784 2.11956 2.12447 2.12888 2.13168 2.13692 2.14276 2.14571 2.15067 2.15151 2.15193 2.15725 2.16039 2.16411 2.16619 2.16971 2.17201 2.17432 2.17957 2.18291 2.18662 2.19104 2.19710 2.19799 2.20037 2.20399 2.20712 2.21482 2.21542 2.21960 2.22198 2.22745 2.23092 2.23383 2.23473 2.23705 2.23935 2.24417 2.24812 2.25506 2.26199 2.26684 2.27084 2.27463 2.27835 2.28517 2.29159 2.29238 2.29920 2.30020 2.30141 2.30888 2.31356 2.32098 2.32473 2.33291 2.33638 2.34185 2.34466 2.34901 2.35635 2.36262 2.36735 2.37416 2.37673 2.38385 2.38520 2.39064 2.39347 2.40485 2.40663 2.41027 2.42322 2.42973 2.43173 2.43594 2.43985 2.44379 2.45036 2.45364 2.45781 2.46016 2.46472 2.47477 2.47618 2.48490 2.48863 2.49331 2.49532 2.51956 2.52356 2.52567 2.52804 2.53236 2.53754 2.54317 2.54507 2.54974 2.55669 2.56062 2.56160 2.56789 2.57059 2.57351 2.57603 2.58179 2.58370 2.58507 2.58910 2.59119 2.59334 2.59795 2.60185 2.60643 2.60938 2.61257 2.62279 2.62298 2.62736 2.62961 2.63176 2.63645 2.64106 2.64515 2.64883 2.65630 2.66198 2.66685 2.66870 2.67254 2.67590 2.68046 2.68429 2.68737 2.68916 2.69289 2.69616 2.69915 2.70074 2.70472 2.70781 2.71523 2.71806 2.71927 2.72407 2.72690 2.72970 2.73134 2.73300 2.73847 2.74588 2.74858 2.75018 2.75280 2.75773 2.76400 2.76963 2.77284 2.77422 2.77842 2.78501 2.78759 2.79058 2.79447 2.79735 2.79941 2.80187 2.80754 2.81101 2.81384 2.81854 2.81945 2.82026 2.82890 2.83101 2.83328 2.83836 2.84131 2.84385 2.84672 2.84817 2.85806 2.85901 2.86340 2.86719 2.87116 2.87938 2.88568 2.88693 2.89340 2.90004 2.90311 2.90410 2.90802 2.91167 2.91297 2.91939 2.92197 2.93080 2.93241 2.93536 2.93709 2.94277 2.95029 2.95511 2.95692 2.96226 2.97206 2.97435 2.97818 2.98089 2.98728 2.99023 2.99306 2.99478 3.00261 3.00657 3.01194 3.01459 3.02067 3.02324 3.02865 3.02993 3.03350 3.04223 3.04251 3.04806 3.04986 3.05623 3.06023 3.06445 3.06921 3.07270 3.07422 3.08088 3.08383 3.08998 3.09283 3.09635 3.09920 3.10310 3.10435 3.10868 3.11997 3.12244 3.12666 3.13205 3.13333 3.13546 3.13943 3.14404 3.14972 3.15107 3.15523 3.15782 3.15901 3.16195 3.16374 3.16591 3.17056 3.17145 3.17479 3.17752 3.18089 3.18427 3.18750 3.19155 3.19665 3.20205 3.20647 3.20894 3.21047 3.21183 3.21654 3.22403 3.22667 3.23497 3.23891 3.24398 3.24462 3.25241 3.25245 3.25820 3.26168 3.26457 3.26875 3.27379 3.27805 3.28104 3.28267 3.28647 3.29073 3.29571 3.29801 3.30858 3.30964 3.31073 3.31943 3.32011 3.32282 3.32710 3.33162 3.33400 3.33541 3.33993 3.34352 3.35172 3.35570 3.35953 3.36154 3.36282 3.36796 3.37054 3.37677 3.38523 3.38988 3.39329 3.39689 3.40017 3.40272 3.40733 3.40982 3.41666 3.42047 3.42096 3.42548 3.42749 3.43496 3.43687 3.44327 3.44634 3.45136 3.45420 3.45815 3.46070 3.46432 3.46648 3.47206 3.47538 3.47794 3.48155 3.48990 3.49434 3.49859 3.50256 3.50481 3.50762 3.51222 3.52446 3.52672 3.52964 3.53463 3.53743 3.53932 3.54417 3.55213 3.55593 3.55727 3.55908 3.56060 3.56845 3.58002 3.58120 3.58694 3.59010 3.59333 3.59683 3.60305 3.60510 3.61063 3.61206 3.62154 3.62796 3.62904 3.63033 3.63839 3.64307 3.64903 3.65458 3.65715 3.66205 3.66583 3.66911 3.67792 3.68115 3.68984 3.69700 3.70243 3.71038 3.71951 3.72556 3.73308 3.73646 3.74365 3.74794 3.75102 3.75909 3.76711 3.77148 3.78187 3.79217 3.79572 3.80495 3.81995 3.82945 3.83507 3.84442 3.85023 3.85229 3.86584 3.86889 3.87229 3.87333 3.88718 3.89228 3.89774 3.90231 3.90324 3.90995 3.91464 3.92282 3.93597 3.93880 3.94599 3.95911 3.96521 3.97557 3.98422 3.98952 4.00063 4.00517 4.00676 4.02102 4.02802 4.04186 4.04813 4.05069 4.05557 4.06599 4.07686 4.08671 4.09439 4.10054 4.10418 4.10522 4.10758 4.11282 4.11770 4.13329 4.13507 4.14294 4.14687 4.15869 4.17023 4.18054 4.18530 4.18729 4.19852 4.20095 4.21329 4.21531 4.21800 4.22273 4.22547 4.23662 4.24259 4.24546 4.24811 4.26074 4.26525 4.26852 4.27608 4.28323 4.28415 4.29822 4.30160 4.30828 4.31320 4.31396 4.31988 4.32123 4.32559 4.32876 4.34013 4.35106 4.36418 4.36747 4.37608 4.38000 4.38662 4.38864 4.40398 4.40531 4.40754 4.41916 4.42149 4.42615 4.43051 4.44525 4.45003 4.45858 4.46774 4.47863 4.48263 4.50160 4.51279 4.51793 4.52458 4.52711 4.54628 4.56831 4.57415 4.59277 4.59730 4.60466 4.61599 4.62053 4.62524 4.63134 4.65231 4.65807 4.66607 4.67779 4.71786 4.72751 4.74465 4.76525 4.77209 4.79091 4.79796 4.81572 4.82072 4.82801 4.84226 4.86388 4.87029 4.88893 4.90308 4.91073 4.91315 4.92385 4.93009 4.93737 4.96077 4.97261 4.98995 4.99656 5.00346 5.01711 5.02346 5.03949 5.05936 5.06291 5.07540 5.08400 5.09769 5.10987 5.13245 5.14418 5.14833 5.16458 5.17198 5.17895 5.18537 5.19739 5.20657 5.21767 5.22267 5.23853 5.24346 5.25003 5.26360 5.26943 5.27915 5.28132 5.28852 5.31025 5.31786 5.33587 5.33976 5.37272 5.37707 5.40275 5.42970 5.43451 5.45163 5.45511 5.45843 5.46835 5.47673 5.50140 5.50542 5.51624 5.54081 5.54714 5.56802 5.60933 5.65309 5.67021 5.71252 5.75007 5.78191 5.78706 5.81761 5.82817 5.84365 5.85275 5.86530 5.88277 5.90820 5.93600 6.06000 6.09212 6.13227 6.28835 6.34474 6.46252 6.72466 6.73078 6.90833 9.39832 9.44367 9.48502 10.92255 11.02413 11.07364 11.07889 11.14108 11.18406 20.62740 22.02197 22.23731 22.28164 22.33796 22.36592 22.54747 22.56295 22.57413 22.58253 22.60234 22.60508 22.63137 22.68003 22.69681 22.71042 22.75333 22.78741 22.85768 22.85826 22.90581 22.91760 22.94918 22.98886 23.01296 23.06318 23.12877 23.13358 23.16496 23.35549 23.47384 24.03583 25.60099 25.73352 29.10030 32.69140 32.78112 32.85045 43.76730 95.51784 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 68 Ru Cl 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 H H C C H C H C C H C H C C H C H C H C C H C H C C C 0.170855 -0.627911 -0.639529 0.532879 -0.649058 -0.089760 -0.082667 -0.064054 -0.371356 0.168169 0.174312 0.169974 -0.368051 0.166082 0.171044 0.173691 -0.063164 0.187704 -0.147198 0.165161 -0.101861 0.167514 -0.244051 0.162129 0.129855 -0.069538 0.173081 0.159890 -0.171042 0.192111 0.171282 0.185312 -0.251247 0.168162 -0.102585 0.165695 -0.151544 0.162548 -0.036827 0.161975 -0.240190 0.173292 0.201338 0.230382 -0.225788 0.154072 -0.199333 0.142214 0.097202 -0.202179 0.141938 -0.226947 0.141832 0.118929 -0.190134 0.146522 -0.134374 0.148065 -0.195015 0.146630 0.120850 -0.268609 0.137524 -0.257636 0.176541 -0.016022 0.030720 0.000193 -0.00000 -4.2740 -3.2243 12.5118 13.6091 -238.0438 -234.0660 -272.9917 -7.0354 5.4177 -6.5498 10.3233 14.3012 -24.6245 -7.0354 5.4177 -6.5498 60.8641 18.6128 76.4483 -14.1961 -38.9786 28.4716 115.4631 -24.2628 94.4042 -84.8593 -20776.6022 -5204.4809 -3388.8479 -176.7766 -743.5447 87.1811 49.5839 139.8701 -169.3373 -4518.2514 -4494.9140 -1408.2293 -207.7553 113.2155 -85.9393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN82 IROCA 2025-09-17T00:00:00.000 0 Ru2b 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2852.8349664 RMSD=9.287e-09 Dipole=-1.6815239,-1.2685442,4.9225238 Quadrupole=7.6751347,10.6325844,-18.307719,-5.2306745,4.0279641,-4.8695793 PG=C01 [X(C31H29Cl2N3O1Ru1S1)] 0 2.240165 0.049796 -0.412126 0 1.480747 1.625795 -2.134257 0 2.663133 -1.717728 -2.06165 0 4.367779 0.761123 -0.642812 0 4.973996 1.528783 0.521163 0 2.631002 -1.255023 1.12854 0 0.253515 -0.779031 -0.028561 0 1.5541 1.51806 0.876219 0 4.691767 1.739815 -2.1306 0 5.766862 1.963147 -2.142347 0 4.083777 2.646736 -2.046967 0 4.360564 1.162578 -3.002808 0 5.527252 -0.600998 -0.959149 0 6.531186 -0.157583 -0.992148 0 5.237701 -1.105449 -1.888162 0 5.437114 -1.302258 -0.121722 0 3.665216 -1.175057 1.99029 0 4.344714 -0.331545 1.8429 0 3.844218 -2.095715 3.018709 0 4.702916 -1.993237 3.68402 0 2.914549 -3.124245 3.181013 0 3.028201 -3.86266 3.977263 0 1.818921 -3.174362 2.316445 0 1.048468 -3.939695 2.426587 0 1.701063 -2.229129 1.299763 0 0.542851 -2.18838 0.341463 0 0.833563 -2.705891 -0.584103 0 -0.339605 -2.686883 0.775541 0 -0.283692 -0.042551 1.144361 0 -1.381473 -0.033175 1.144533 0 0.018465 -0.588524 2.051514 0 0.271694 1.347779 1.276387 0 -0.457715 2.381225 1.858041 0 -1.500619 2.212358 2.130688 0 0.159496 3.615824 2.073418 0 -0.395034 4.442229 2.523117 0 1.494813 3.76557 1.704042 0 2.028784 4.703567 1.862899 0 2.158698 2.698152 1.102813 0 3.206855 2.758512 0.806505 0 -0.618666 -0.687997 -1.24905 0 -0.115914 -1.297693 -2.010031 0 -0.543919 0.343122 -1.603794 0 -2.044755 -1.130201 -1.042098 0 -2.368712 -2.490558 -1.151784 0 -1.586379 -3.195251 -1.442859 0 -3.65689 -2.961398 -0.916841 0 -3.87768 -4.027269 -1.013353 0 -4.687816 -2.077283 -0.558559 0 -6.025319 -2.531741 -0.291574 0 -6.233125 -3.601705 -0.371539 0 -7.014309 -1.659174 0.052651 0 -8.026331 -2.019445 0.253719 0 -6.758088 -0.248496 0.158321 0 -7.762744 0.669381 0.511951 0 -8.770852 0.299448 0.714838 0 -7.485117 2.033749 0.602441 0 -8.279591 2.731752 0.876584 0 -6.200985 2.512832 0.342223 0 -5.988448 3.582699 0.409389 0 -5.164558 1.632032 -0.013308 0 -3.832547 2.087173 -0.29803 0 -3.626103 3.159346 -0.248251 0 -2.837424 1.218779 -0.638177 0 -1.845771 1.613031 -0.859555 0 -3.070189 -0.202565 -0.721412 0 -4.396683 -0.680759 -0.463969 0 -5.437374 0.232515 -0.107481