Gaussian 16 11-Feb-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 198 C1[X(C31H29Cl2N3ORuS)] RwB97XD Gen SP #P wB97XD/gen pseudo=read gfinput pop=nbo SCRF=(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;46;48;50;51;53;55;57;58;60;62;63;65;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;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3592,-.3248,-.4544;-4.6553,-1.1968,-.3922;-2.4787,.1201,-2.8475;-1.6444,-2.4637,-.7246;-.1618,-2.7726,-.5789;-2.9602,1.6337,-.0702;-.3912,.5876,-.3616;-2.1267,-.3695,1.5941;-2.188,-3.1869,-2.2877;-1.8365,-4.2268,-2.3171;-3.2812,-3.0959,-2.3352;-1.7382,-2.5729,-3.0766;-2.4551,-3.589,.4424;-2.0841,-4.6009,.2332;-2.1412,-3.2646,1.4423;-3.5422,-3.4911,.3305;-4.2128,2.0112,.2305;-4.9767,1.2434,.0873;-4.4969,3.2916,.7009;-5.5285,3.5639,.9292;-3.449,4.1962,.8793;-3.6383,5.2015,1.2621;-2.1515,3.7966,.5546;-1.3055,4.4773,.666;-1.9426,2.5083,.0621;-.6204,2.0501,-.4805;-.6555,2.2636,-1.559;.2125,2.6257,-.0469;.1376,.1987,.9711;.5557,-.8108,.8522;.9557,.8632,1.2919;-.9288,.0993,2.0225;-.697,.3755,3.3688;.2759,.7621,3.6776;-1.7116,.1443,4.3001;-1.5487,.3513,5.3598;-2.9368,-.3493,3.8472;-3.7612,-.5424,4.5355;-3.1123,-.5861,2.4864;-4.0505,-.9472,2.0574;.5521,.1298,-1.4529;.0811,.4416,-2.392;.5281,-.9614,-1.4252;1.9601,.6655,-1.3309;2.9941,-.0766,-.7;2.8106,-1.4277,-.2264;1.8575,-1.9339,-.3842;3.8163,-2.1033,.4004;3.6493,-3.1279,.7426;5.1068,-1.5129,.6155;6.1482,-2.1948,1.2693;5.9694,-3.2086,1.636;7.3941,-1.5928,1.4464;8.1924,-2.1368,1.9567;7.629,-.3017,.9723;8.6077,.1647,1.1098;6.6182,.4171,.3101;6.8335,1.7446,-.1974;7.8174,2.2003,-.0595;5.8414,2.4221,-.841;6.0181,3.4286,-1.2287;4.5406,1.8401,-1.0297;3.5113,2.5199,-1.7002;3.7065,3.5129,-2.1126;2.2564,1.9377,-1.8445;1.4797,2.4822,-2.3852;4.2868,.5234,-.5333;5.3347,-.1888,.13; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1505102.1.llarga3d.q/Gau-25684.inp" -scrdir="/sgetmp/1505102.1.llarga3d.q/" chk=/users/iroca/tfm/ts/2b-2c/chloro/Ru2c_right_wB97XD_tzvpd_cl_smd.chk nproc=28 mem=100Gb #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 Ru2cb 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 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 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 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 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 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 -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 46 48 50 51 53 55 57 58 60 62 63 65 67 68 10 11 12 14 15 16 18 20 22 24 27 28 30 31 34 36 38 40 42 43 47 49 52 54 56 59 61 64 66 6 7 8 4 5 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 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 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 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 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= 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 68 68 68 1.00e+00 60 T Grimme-D2 -0.0789416087 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;46;48;50;51;53;55;57;58;60;62;63;65;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;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3592,-.3248,-.4544;-4.6553,-1.1968,-.3922;-2.4787,.1201,-2.8475;-1.6444,-2.4637,-.7246;-.1618,-2.7726,-.5789;-2.9602,1.6337,-.0702;-.3912,.5876,-.3616;-2.1267,-.3695,1.5941;-2.188,-3.1869,-2.2877;-1.8365,-4.2268,-2.3171;-3.2812,-3.0959,-2.3351;-1.7382,-2.5729,-3.0766;-2.4551,-3.589,.4424;-2.0841,-4.6009,.2332;-2.1412,-3.2646,1.4423;-3.5422,-3.4911,.3305;-4.2128,2.0112,.2305;-4.9766,1.2434,.0873;-4.4969,3.2916,.7009;-5.5285,3.5639,.9292;-3.449,4.1962,.8793;-3.6383,5.2015,1.2621;-2.1515,3.7966,.5546;-1.3055,4.4773,.666;-1.9426,2.5083,.0621;-.6204,2.0501,-.4805;-.6555,2.2636,-1.559;.2125,2.6257,-.0469;.1376,.1987,.9711;.5557,-.8108,.8522;.9557,.8632,1.2919;-.9289,.0993,2.0225;-.697,.3755,3.3688;.2759,.7621,3.6776;-1.7116,.1443,4.3001;-1.5487,.3513,5.3598;-2.9368,-.3493,3.8472;-3.7612,-.5424,4.5355;-3.1123,-.5861,2.4864;-4.0505,-.9472,2.0573;.5521,.1298,-1.4529;.0811,.4417,-2.392;.5281,-.9614,-1.4252;1.9601,.6655,-1.3309;2.9942,-.0766,-.7;2.8106,-1.4277,-.2264;1.8575,-1.9339,-.3842;3.8163,-2.1033,.4004;3.6493,-3.1279,.7426;5.1068,-1.5129,.6155;6.1482,-2.1948,1.2693;5.9694,-3.2086,1.636;7.3941,-1.5928,1.4464;8.1924,-2.1368,1.9567;7.629,-.3017,.9723;8.6077,.1647,1.1098;6.6183,.4171,.3101;6.8335,1.7446,-.1974;7.8174,2.2003,-.0595;5.8413,2.4221,-.841;6.0181,3.4286,-1.2287;4.5406,1.8401,-1.0297;3.5113,2.5199,-1.7002;3.7065,3.5129,-2.1126;2.2564,1.9376,-1.8445;1.4797,2.4822,-2.3852;4.2868,.5234,-.5333;5.3347,-.1888,.13; 0.1418988 0.0510349 0.0480219 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= 1568 1554 1558 1565 1568 MxSgAt= 68 MxSgA2= 68. 1 Closed 1 1 1 -2846.84742647063 -2838.82664804738 8.020778423257 -2851.18503275792 -12.358384710540 -2851.75555040657 -0.570517648654 -2852.00579604081 -0.250245634241 -2852.08082247043 -0.075026429615 -2852.09024363154 -0.009421161114 -2852.09194491649 -0.001701284946 -2852.09212661035 -0.000181693862 -2852.09217915916 -0.000052548816 -2852.09219494010 -0.000015780935 -2852.09219933280 -0.000004392699 -2852.09220063506 -0.000001302256 -2852.09220117512 -0.000000540067 -2852.09220135067 -0.000000175543 -2852.09220139800 -0.000000047330 -2852.09220140531 -0.000000007314 -2852.09220140634 -0.000000001031 -2852.09220140655 -0.000000000206 -2852.09220141 19 2.780947663310e+03 -1.775276971008e+04 6.582861669032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13416425224 LenY= 13413779722 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. PT91773.800S 2026-02-11T00:57:23.000 -101.60924 -101.60305 -89.14426 -19.22035 -14.49603 -14.48615 -14.47828 -10.34890 -10.34784 -10.33358 -10.33219 -10.32640 -10.32637 -10.31440 -10.31376 -10.31071 -10.30867 -10.30696 -10.30598 -10.30558 -10.30532 -10.30495 -10.30472 -10.30396 -10.30370 -10.30321 -10.30207 -10.29950 -10.29909 -10.29437 -10.29358 -10.29293 -10.29267 -10.29262 -10.29246 -10.29208 -10.29186 -10.29000 -9.49535 -9.48902 -8.16083 -7.23804 -7.23510 -7.23502 -7.23169 -7.22878 -7.22877 -6.10868 -6.10792 -6.10391 -3.09557 -1.93820 -1.93124 -1.92822 -1.11818 -1.08484 -1.07111 -1.04779 -0.99818 -0.95642 -0.93457 -0.91630 -0.91398 -0.90467 -0.90205 -0.89228 -0.89060 -0.87195 -0.84944 -0.83559 -0.82746 -0.82387 -0.82082 -0.81693 -0.80740 -0.79383 -0.75189 -0.74309 -0.73993 -0.72712 -0.72170 -0.71592 -0.71358 -0.70299 -0.70177 -0.68056 -0.63768 -0.63001 -0.62352 -0.61398 -0.60424 -0.60394 -0.59679 -0.58857 -0.58370 -0.57523 -0.57296 -0.56360 -0.56137 -0.55010 -0.54380 -0.54306 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0.26686 0.26957 0.27223 0.27488 0.27750 0.28112 0.28225 0.28509 0.28747 0.28861 0.29190 0.29444 0.29923 0.30174 0.30426 0.30629 0.30729 0.30933 0.31252 0.31384 0.31669 0.31769 0.31987 0.32074 0.32275 0.32732 0.32881 0.33005 0.33342 0.33430 0.33675 0.33860 0.33931 0.34051 0.34432 0.34754 0.34983 0.35206 0.35697 0.35750 0.35947 0.36098 0.36208 0.36487 0.36683 0.36792 0.36973 0.37627 0.37998 0.38171 0.38511 0.38885 0.39292 0.39445 0.39491 0.39726 0.39985 0.40430 0.40504 0.40795 0.40876 0.41213 0.41642 0.41720 0.42158 0.42250 0.42330 0.42795 0.43081 0.43205 0.43388 0.43612 0.43889 0.44462 0.44744 0.44969 0.45024 0.45357 0.45577 0.45711 0.45990 0.46150 0.46674 0.47343 0.47520 0.47687 0.47889 0.47990 0.48285 0.48433 0.48866 0.49023 0.49147 0.49399 0.49552 0.49598 0.49833 0.49974 0.50156 0.50414 0.50699 0.51183 0.51616 0.51918 0.52182 0.52279 0.52574 0.53347 0.53500 0.53821 0.53879 0.54072 0.54619 0.54757 0.55001 0.55090 0.55662 0.55849 0.56005 0.56511 0.56686 0.57015 0.57088 0.57300 0.57671 0.57835 0.57978 0.58422 0.58714 0.58817 0.58916 0.59048 0.59452 0.59607 0.59928 0.60140 0.60353 0.60775 0.60961 0.60995 0.61382 0.61979 0.62383 0.62534 0.62682 0.63064 0.63500 0.63651 0.64076 0.64737 0.65308 0.65844 0.66087 0.66373 0.66666 0.67320 0.67976 0.68099 0.68493 0.68636 0.68913 0.69135 0.69331 0.69883 0.70084 0.70248 0.70569 0.70783 0.71024 0.71234 0.71474 0.71726 0.71985 0.72521 0.73155 0.73441 0.73728 0.74206 0.74414 0.74765 0.74844 0.74981 0.75171 0.75499 0.76001 0.76209 0.76457 0.77165 0.77288 0.77580 0.77671 0.77972 0.78090 0.78298 0.78571 0.79080 0.79459 0.79582 0.79903 0.80293 0.80324 0.80629 0.80850 0.81205 0.81325 0.81723 0.82243 0.82534 0.82808 0.83345 0.83740 0.84020 0.84055 0.84346 0.84478 0.84700 0.84875 0.85558 0.86002 0.86235 0.86448 0.86646 0.87128 0.87257 0.87555 0.88089 0.88178 0.88930 0.88979 0.89306 0.89686 0.89908 0.90284 0.90499 0.91092 0.91418 0.91776 0.92069 0.92474 0.92675 0.92877 0.93433 0.93598 0.93937 0.94436 0.94675 0.94884 0.95319 0.95646 0.95717 0.96018 0.96384 0.96645 0.96993 0.97578 0.98154 0.98466 0.99035 0.99502 0.99965 1.00233 1.00634 1.01021 1.01415 1.01721 1.02508 1.02842 1.03128 1.03506 1.04289 1.04493 1.04892 1.05378 1.05562 1.05977 1.06559 1.06817 1.07245 1.07615 1.08211 1.08750 1.08833 1.08922 1.09625 1.09893 1.10004 1.10700 1.11179 1.11671 1.11881 1.12365 1.12868 1.13238 1.13814 1.14074 1.14966 1.15280 1.15797 1.16012 1.16709 1.17576 1.18025 1.18319 1.18718 1.19521 1.20006 1.20115 1.20227 1.20422 1.21834 1.22069 1.22349 1.22515 1.23102 1.23183 1.23581 1.23844 1.24438 1.24973 1.25798 1.26101 1.26701 1.27258 1.27746 1.28189 1.28497 1.28662 1.29655 1.30027 1.30706 1.31214 1.31565 1.31822 1.32030 1.32514 1.33030 1.33443 1.33930 1.34347 1.34797 1.35403 1.35464 1.36138 1.36786 1.37243 1.37793 1.38225 1.38674 1.39452 1.39567 1.39979 1.40226 1.40554 1.40758 1.41290 1.41980 1.42333 1.42828 1.42901 1.43563 1.43947 1.44353 1.44984 1.45388 1.45774 1.46215 1.46390 1.47642 1.47982 1.49049 1.49283 1.49613 1.49909 1.50347 1.51016 1.52120 1.52489 1.52788 1.53218 1.53986 1.54216 1.54417 1.54671 1.54807 1.55874 1.55942 1.56202 1.56533 1.56905 1.57068 1.57693 1.58132 1.58370 1.58514 1.58674 1.59353 1.59694 1.60064 1.60444 1.60827 1.61401 1.61532 1.62027 1.62332 1.62884 1.63164 1.63344 1.64031 1.64433 1.64952 1.65217 1.65444 1.65621 1.65915 1.66558 1.67119 1.67611 1.68078 1.68239 1.68605 1.69482 1.69658 1.69962 1.70139 1.71028 1.71400 1.71695 1.72178 1.72547 1.72681 1.73411 1.74454 1.74979 1.75271 1.75433 1.75645 1.75901 1.76408 1.76601 1.76718 1.77068 1.77186 1.77449 1.78053 1.78386 1.78843 1.79050 1.79121 1.79365 1.79871 1.80428 1.80653 1.81111 1.81367 1.81760 1.82258 1.83115 1.83325 1.83656 1.83716 1.84020 1.84285 1.84523 1.85102 1.85105 1.86084 1.86368 1.86883 1.87001 1.87701 1.88279 1.88737 1.89230 1.89625 1.90188 1.90577 1.90741 1.91658 1.92775 1.93023 1.94155 1.94766 1.95006 1.95342 1.95912 1.96415 1.97011 1.97452 1.98005 1.98583 1.98766 1.99578 1.99682 2.00487 2.01135 2.01493 2.02144 2.03032 2.03274 2.03602 2.04276 2.04484 2.04688 2.05190 2.06074 2.06483 2.06836 2.07221 2.07748 2.08363 2.08838 2.08974 2.09423 2.09664 2.10036 2.10891 2.11154 2.11619 2.12058 2.12200 2.12944 2.13530 2.14194 2.14510 2.14816 2.15428 2.15679 2.16095 2.16662 2.17034 2.17301 2.17770 2.18121 2.18819 2.19096 2.19410 2.20024 2.20484 2.20763 2.21127 2.21467 2.21789 2.21962 2.22062 2.22741 2.23052 2.23304 2.23470 2.23596 2.24476 2.24796 2.25071 2.25397 2.25531 2.25846 2.26265 2.26543 2.26600 2.27099 2.27204 2.28070 2.28159 2.28352 2.28824 2.29274 2.29724 2.30073 2.30451 2.30592 2.31438 2.32007 2.32205 2.32391 2.32959 2.32996 2.33372 2.33901 2.34089 2.34383 2.34672 2.34895 2.35511 2.36039 2.36455 2.37082 2.37354 2.38009 2.38365 2.39024 2.39540 2.39824 2.40548 2.40813 2.41364 2.41721 2.43747 2.44232 2.45036 2.45134 2.45241 2.45611 2.46072 2.46504 2.47582 2.47948 2.48426 2.49443 2.50083 2.50299 2.50562 2.51521 2.51788 2.52095 2.52734 2.53333 2.53410 2.54187 2.54624 2.54953 2.55291 2.55293 2.55970 2.56759 2.56884 2.57815 2.58457 2.58668 2.59142 2.60071 2.60602 2.61309 2.61875 2.62481 2.62608 2.63314 2.63569 2.63856 2.64048 2.64834 2.65474 2.65804 2.66123 2.66543 2.66712 2.67079 2.67376 2.67746 2.68224 2.68795 2.68915 2.69253 2.69648 2.69880 2.70148 2.70228 2.71118 2.71408 2.72042 2.72477 2.73018 2.73457 2.73727 2.73812 2.74194 2.74356 2.74856 2.75628 2.75685 2.76202 2.76690 2.76844 2.77219 2.77691 2.78160 2.78217 2.78714 2.78863 2.79349 2.79792 2.80083 2.80193 2.80695 2.80878 2.81124 2.81484 2.81752 2.82166 2.82238 2.82652 2.82900 2.83319 2.84079 2.84341 2.84552 2.85145 2.85618 2.86130 2.86585 2.87041 2.87326 2.87579 2.87855 2.88162 2.88383 2.88717 2.89080 2.89768 2.89920 2.90317 2.90577 2.91076 2.91228 2.91306 2.91669 2.92028 2.92567 2.92796 2.93102 2.93424 2.93908 2.94271 2.94656 2.95528 2.95946 2.96110 2.96471 2.96841 2.96990 2.97715 2.97914 2.98499 2.98820 2.99635 2.99808 3.00471 3.00755 3.00871 3.02054 3.02225 3.02481 3.03010 3.03332 3.04320 3.04804 3.04987 3.05465 3.05831 3.06364 3.06609 3.06697 3.07796 3.07956 3.08196 3.08690 3.09700 3.10032 3.10240 3.10847 3.11076 3.11313 3.11564 3.12257 3.12818 3.12978 3.13865 3.14077 3.14276 3.14458 3.14880 3.15653 3.15878 3.16099 3.16272 3.16738 3.17290 3.17383 3.18090 3.18568 3.18786 3.19370 3.19608 3.20226 3.20463 3.21125 3.21730 3.21927 3.22550 3.22869 3.23009 3.23148 3.23783 3.24024 3.24442 3.24646 3.24790 3.25106 3.25457 3.25767 3.25908 3.26416 3.26825 3.27013 3.27403 3.27706 3.28132 3.28259 3.28919 3.29165 3.29421 3.29605 3.29905 3.30125 3.30954 3.31590 3.31771 3.31915 3.32455 3.32810 3.33196 3.33682 3.33807 3.34971 3.35434 3.35630 3.35765 3.36574 3.36920 3.36977 3.37268 3.37861 3.38250 3.38727 3.38886 3.39392 3.39851 3.40124 3.40674 3.41183 3.41385 3.41986 3.42303 3.42523 3.42796 3.43897 3.44261 3.44398 3.44732 3.45146 3.45315 3.45952 3.46371 3.46763 3.46855 3.47042 3.47177 3.48120 3.48919 3.49063 3.49339 3.49760 3.50093 3.50453 3.50974 3.51394 3.51993 3.52104 3.52376 3.52447 3.53031 3.53373 3.54046 3.54269 3.54861 3.54974 3.55326 3.55501 3.56059 3.56353 3.56575 3.57245 3.57449 3.57730 3.57925 3.58222 3.59649 3.59751 3.59786 3.60450 3.61033 3.61291 3.61610 3.62275 3.62626 3.63102 3.63530 3.63872 3.64726 3.65368 3.66020 3.66357 3.66766 3.67054 3.67486 3.68075 3.68297 3.68646 3.69338 3.69682 3.70119 3.70241 3.70643 3.70940 3.71778 3.72111 3.72715 3.73050 3.73713 3.74240 3.74446 3.74746 3.75124 3.76044 3.76558 3.76874 3.77826 3.78336 3.78797 3.79715 3.80547 3.80777 3.80974 3.82587 3.82906 3.83644 3.84087 3.84706 3.86211 3.86616 3.87177 3.87599 3.88473 3.90054 3.90521 3.91288 3.91635 3.92397 3.93981 3.94107 3.95244 3.95344 3.95928 3.96499 3.97001 3.97991 3.98857 3.99289 3.99723 4.00486 4.00958 4.01767 4.02188 4.02982 4.03949 4.04920 4.06091 4.06609 4.07054 4.08188 4.09138 4.09998 4.11040 4.11124 4.12256 4.13033 4.13622 4.14298 4.14750 4.15319 4.16660 4.17711 4.18340 4.18736 4.19391 4.20148 4.20421 4.21091 4.21271 4.21872 4.22433 4.23511 4.24376 4.25093 4.25772 4.26762 4.27600 4.27664 4.28229 4.29043 4.29557 4.30700 4.31048 4.31695 4.32090 4.32505 4.33035 4.33854 4.34105 4.34446 4.35660 4.36640 4.36983 4.37082 4.38114 4.38583 4.39139 4.39681 4.40161 4.40908 4.41286 4.41439 4.42180 4.42879 4.43492 4.43946 4.45004 4.45249 4.45980 4.47271 4.47522 4.48430 4.48770 4.48969 4.49780 4.50581 4.51358 4.52193 4.53414 4.54032 4.54968 4.55766 4.56193 4.57592 4.57909 4.59008 4.59726 4.60390 4.61414 4.62212 4.64564 4.65907 4.66428 4.68018 4.68105 4.69847 4.70294 4.70733 4.71656 4.72930 4.74124 4.74865 4.75331 4.77080 4.79875 4.81506 4.82389 4.85482 4.86441 4.86755 4.87286 4.88737 4.91696 4.92930 4.93857 4.95408 4.95760 4.98008 4.98929 4.99887 5.00399 5.01489 5.02545 5.02821 5.05967 5.07779 5.08128 5.08837 5.09190 5.09769 5.12173 5.12909 5.13719 5.14470 5.14682 5.18279 5.19260 5.20331 5.21689 5.22165 5.24512 5.24960 5.25367 5.26215 5.27123 5.28903 5.29546 5.30158 5.32118 5.33066 5.33663 5.34517 5.34818 5.36185 5.37574 5.38411 5.39461 5.40472 5.41085 5.42447 5.44632 5.44958 5.46494 5.50784 5.51712 5.52995 5.53821 5.55807 5.56311 5.56797 5.57611 5.58463 5.59156 5.62253 5.63109 5.67101 5.68479 5.69321 5.73280 5.75867 5.79132 5.82079 5.87617 5.89033 5.89890 5.92396 5.93443 5.94369 5.98578 5.99770 6.02510 6.05985 6.14861 6.18630 6.20863 6.38032 6.51678 6.54420 6.81388 6.86146 7.11927 9.49305 9.56851 9.61869 11.08469 11.13319 11.15731 11.17649 11.25175 11.30763 20.72020 22.14666 22.35070 22.43041 22.46026 22.49960 22.66640 22.68893 22.69625 22.70928 22.72148 22.73914 22.74015 22.80130 22.82977 22.83615 22.83897 22.91001 22.97922 22.98656 23.02736 23.05937 23.07576 23.11539 23.13646 23.19217 23.23319 23.27178 23.29063 23.47792 23.59618 24.15737 25.68612 25.83098 29.56059 32.80386 32.90322 32.92235 43.98622 97.11837 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 C H C H C C H C H C H C C H C H C C H C H C C 0.121112 -0.663418 -0.645867 0.565082 -0.660147 -0.085094 0.065391 -0.126345 -0.399841 0.181824 0.185967 0.187205 -0.403189 0.185974 0.187381 0.184914 -0.033814 0.191337 -0.160110 0.179269 -0.105172 0.182134 -0.277619 0.179995 0.163874 -0.202079 0.194853 0.185500 -0.152222 0.175216 0.182076 0.156622 -0.265896 0.180949 -0.122217 0.182793 -0.131225 0.179702 -0.068380 0.203121 -0.352148 0.208611 0.195612 0.268912 0.063453 -0.328067 0.191549 -0.267920 0.149412 0.089915 -0.211062 0.159742 -0.130698 0.162848 -0.200994 0.159388 0.104230 -0.241574 0.155560 -0.208366 0.155415 0.065642 -0.206111 0.155251 -0.266135 0.170851 0.059348 -0.002317 -0.00000 5.8834 6.8143 13.3603 16.1104 -273.0734 -217.0841 -258.7075 -5.5294 -29.0227 0.3060 -23.4518 32.5376 -9.0858 -5.5294 -29.0227 0.3060 163.4194 37.1626 149.3911 -105.2953 102.7303 183.2014 -62.7036 -22.6330 -5.3070 -63.8570 -20153.8751 -4900.4079 -3812.0454 -263.5289 90.4729 -32.8699 97.1852 -339.8637 82.0644 -3924.9199 -4408.5474 -1582.6579 -156.3004 -30.6178 78.6773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN52 IROCA 2026-02-11T00:00:00.000 0 Ru2cb 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2852.0922014 RMSD=7.054e-09 Dipole=2.3146977,2.6809686,5.2563378 Quadrupole=-17.4358138,24.1909088,-6.755095,-4.1109476,-21.5776763,0.2274828 PG=C01 [X(C31H29Cl2N3O1Ru1S1)] 0 -2.359162 -0.324841 -0.454434 0 -4.65533 -1.196755 -0.39221 0 -2.478689 0.12011 -2.847523 0 -1.644404 -2.463675 -0.724618 0 -0.161805 -2.772603 -0.578887 0 -2.960183 1.633651 -0.070234 0 -0.391194 0.587604 -0.361619 0 -2.126655 -0.369487 1.59408 0 -2.187973 -3.186894 -2.287661 0 -1.836485 -4.226778 -2.317068 0 -3.281227 -3.095924 -2.335146 0 -1.738223 -2.572886 -3.076634 0 -2.45514 -3.58898 0.442366 0 -2.084145 -4.60085 0.233189 0 -2.141208 -3.264613 1.442303 0 -3.542168 -3.491063 0.33046 0 -4.212835 2.011175 0.230492 0 -4.976649 1.24337 0.087291 0 -4.496928 3.291623 0.70086 0 -5.528459 3.563882 0.929226 0 -3.449037 4.196159 0.879297 0 -3.638265 5.201456 1.262116 0 -2.15151 3.796631 0.554566 0 -1.305549 4.477273 0.666001 0 -1.942642 2.508314 0.062121 0 -0.620357 2.050057 -0.480526 0 -0.655467 2.263608 -1.55903 0 0.212458 2.625688 -0.046916 0 0.13764 0.198724 0.971123 0 0.555692 -0.8108 0.852245 0 0.955658 0.863211 1.29193 0 -0.928852 0.099257 2.022507 0 -0.696968 0.375534 3.368822 0 0.275895 0.762089 3.677609 0 -1.71165 0.144323 4.300072 0 -1.548652 0.351251 5.359836 0 -2.936789 -0.349287 3.847162 0 -3.761219 -0.542412 4.535496 0 -3.112258 -0.586114 2.486429 0 -4.050495 -0.94722 2.057347 0 0.55208 0.129767 -1.452939 0 0.081065 0.441653 -2.391954 0 0.528122 -0.961363 -1.425187 0 1.960093 0.665479 -1.330871 0 2.994154 -0.076582 -0.699957 0 2.810551 -1.427713 -0.226359 0 1.857505 -1.933888 -0.384202 0 3.816273 -2.103342 0.40042 0 3.649266 -3.127889 0.742631 0 5.106832 -1.512896 0.6155 0 6.148225 -2.194809 1.269262 0 5.96938 -3.208621 1.636037 0 7.394096 -1.592778 1.446406 0 8.192425 -2.136817 1.956693 0 7.629018 -0.301722 0.972289 0 8.607737 0.164733 1.109839 0 6.618251 0.417094 0.310081 0 6.833548 1.744607 -0.197446 0 7.81736 2.200282 -0.059494 0 5.841348 2.422148 -0.840961 0 6.018112 3.428599 -1.228712 0 4.540579 1.840079 -1.029694 0 3.511261 2.51991 -1.700241 0 3.706534 3.512908 -2.112603 0 2.256425 1.937645 -1.844506 0 1.479694 2.482164 -2.385217 0 4.286804 0.523435 -0.533289 0 5.334746 -0.188821 0.12999