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;42;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;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4053,-.2548,-.2797;4.6701,-.9831,-.8863;1.9453,-.1518,-2.6681;3.1249,-.4692,1.8601;2.2202,-.1816,3.0537;1.4925,-2.0987,-.2336;.4272,.3935,.2497;2.7325,1.7804,-.2974;3.7813,-2.1321,2.1611;4.1897,-2.1481,3.18;4.5287,-2.3515,1.3879;2.9238,-2.8115,2.0801;4.6155,.5221,2.1468;4.9636,.314,3.167;4.3011,1.5689,2.0531;5.3511,.2649,1.3738;1.9084,-3.2155,-.8503;2.8762,-3.1369,-1.3501;1.146,-4.3828,-.8362;1.5168,-5.2753,-1.3424;-.0829,-4.3785,-.176;-.7032,-5.2771,-.1478;-.5224,-3.1996,.4349;-1.4916,-3.149,.9327;.2853,-2.0655,.3887;-.089,-.7532,1.0468;-1.1771,-.6929,1.1997;.3981,-.7055,2.0332;.7105,1.6213,1.0441;1.1295,1.295,2.0082;-.2012,2.2002,1.2514;1.7332,2.4673,.318;1.695,3.8582,.2771;.8812,4.3902,.7731;2.7024,4.5515,-.4038;2.6891,5.6428,-.4443;3.7083,3.8279,-1.0433;4.5022,4.3283,-1.5998;3.6866,2.4348,-.9757;4.4302,1.7995,-1.4616;-1.8388,1.1889,-.6093;-.4482,.7013,-.938;.0882,1.4549,-1.5247;-.449,-.1928,-1.5666;-2.9554,.3171,-.5256;-2.8755,-1.0856,-.8438;-1.9331,-1.4953,-1.2016;-3.9542,-1.9118,-.73;-3.8609,-2.9701,-.9876;-5.2314,-1.4237,-.2922;-6.3517,-2.2619,-.1561;-6.2486,-3.3265,-.3804;-7.5809,-1.7464,.2553;-8.4418,-2.4112,.357;-7.7194,-.3862,.5334;-8.6855,.0135,.8514;-6.6273,.4904,.4073;-6.7431,1.8978,.6758;-7.7147,2.2885,.9884;-5.6734,2.7315,.54;-5.7751,3.8011,.7398;-4.3873,2.2349,.1336;-3.2776,3.0803,-.0278;-3.3961,4.1542,.1361;-2.0404,2.5619,-.395;-1.198,3.2431,-.5348;-4.2318,.8392,-.1323;-5.3602,-.0299,-.0052; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1432509.1.llarga3d.q/Gau-7440.inp" -scrdir="/sgetmp/1432509.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/cis_mer-2b/up/i_WP97XD_TZVPD_Cl_SMD/Ru2du_B3LYP_ 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 Ru2du 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 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 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 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 -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 42 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 43 44 47 49 52 54 56 59 61 64 66 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 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 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= 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) -0.2218217883 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;42;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;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4053,-.2548,-.2797;4.6701,-.9831,-.8863;1.9453,-.1518,-2.6681;3.1249,-.4692,1.8601;2.2202,-.1816,3.0537;1.4925,-2.0987,-.2336;.4272,.3935,.2497;2.7325,1.7804,-.2973;3.7813,-2.1321,2.1611;4.1897,-2.1481,3.18;4.5287,-2.3515,1.3879;2.9238,-2.8115,2.0801;4.6155,.5221,2.1468;4.9636,.314,3.167;4.3011,1.5689,2.0531;5.3511,.2649,1.3738;1.9084,-3.2155,-.8503;2.8762,-3.1369,-1.3501;1.146,-4.3828,-.8362;1.5167,-5.2753,-1.3424;-.0829,-4.3785,-.176;-.7032,-5.2771,-.1478;-.5224,-3.1996,.4349;-1.4916,-3.149,.9327;.2853,-2.0655,.3887;-.089,-.7532,1.0468;-1.1771,-.6929,1.1997;.3981,-.7055,2.0332;.7105,1.6212,1.0441;1.1295,1.295,2.0082;-.2012,2.2002,1.2514;1.7332,2.4673,.318;1.695,3.8582,.2771;.8812,4.3902,.7731;2.7024,4.5515,-.4038;2.6891,5.6428,-.4443;3.7082,3.8279,-1.0433;4.5022,4.3283,-1.5998;3.6866,2.4348,-.9757;4.4302,1.7995,-1.4616;-1.8388,1.1889,-.6093;-.4482,.7013,-.938;.0882,1.4549,-1.5247;-.449,-.1928,-1.5666;-2.9554,.3171,-.5256;-2.8755,-1.0856,-.8438;-1.9331,-1.4953,-1.2016;-3.9542,-1.9118,-.73;-3.8609,-2.9701,-.9876;-5.2314,-1.4237,-.2922;-6.3516,-2.2619,-.1561;-6.2486,-3.3265,-.3804;-7.5809,-1.7464,.2553;-8.4418,-2.4112,.357;-7.7194,-.3862,.5334;-8.6855,.0135,.8514;-6.6273,.4904,.4073;-6.7431,1.8978,.6758;-7.7147,2.2886,.9884;-5.6734,2.7315,.54;-5.7751,3.8011,.7398;-4.3873,2.2349,.1336;-3.2777,3.0803,-.0278;-3.3961,4.1542,.1361;-2.0404,2.5619,-.395;-1.198,3.2431,-.5348;-4.2318,.8392,-.1323;-5.3602,-.0299,-.0052; 0.1457204 0.0536396 0.0451651 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= 1567 1567 1567 1567 1567 MxSgAt= 68 MxSgA2= 68. 1 Closed 1 1 1 -2848.00346731725 -2849.37521728645 -1.371749969199 -2850.15449617756 -0.779278891105 -2841.15015274134 9.004343436214 -2852.48623214134 -11.336079399993 -2852.71301554837 -0.226783407037 -2852.81752686560 -0.104511317231 -2852.82717855881 -0.009651693204 -2852.83020884670 -0.003030287893 -2852.83053376166 -0.000324914963 -2852.83064350357 -0.000109741901 -2852.83064680098 -0.000003297415 -2852.83064718270 -0.000000381722 -2852.83064722530 -0.000000042597 -2852.83064723101 -0.000000005706 -2852.83064723154 -0.000000000538 -2852.83064723172 -0.000000000180 -2852.83064723 17 2.781533349693e+03 -1.778193050828e+04 6.595838953763e+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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0.18917 0.19551 0.19780 0.19932 0.20252 0.20594 0.20715 0.20826 0.21212 0.21692 0.21983 0.22030 0.22373 0.22692 0.22803 0.23026 0.23489 0.23614 0.23851 0.24094 0.24612 0.24674 0.24970 0.25125 0.25451 0.25474 0.25688 0.25871 0.26184 0.26265 0.26450 0.26649 0.26761 0.26772 0.27039 0.27160 0.27372 0.27751 0.27954 0.28173 0.28216 0.28558 0.28576 0.28920 0.28985 0.29210 0.29514 0.29751 0.30019 0.30208 0.30511 0.30744 0.31158 0.31386 0.31619 0.32055 0.32351 0.32616 0.32807 0.32957 0.33129 0.33576 0.33882 0.34146 0.34395 0.34557 0.34747 0.34847 0.35175 0.35581 0.36063 0.36186 0.36488 0.36532 0.36820 0.37220 0.37699 0.37885 0.37984 0.38431 0.38722 0.38960 0.39261 0.39526 0.39710 0.39946 0.40054 0.40373 0.40686 0.41031 0.41502 0.41558 0.41734 0.41978 0.42103 0.42299 0.42510 0.42878 0.43220 0.43363 0.43508 0.43895 0.43979 0.44218 0.44420 0.44563 0.45107 0.45283 0.45436 0.45742 0.45870 0.46412 0.46698 0.46716 0.46883 0.47195 0.47657 0.48107 0.48385 0.48519 0.48777 0.48971 0.49187 0.49505 0.49674 0.49834 0.50122 0.50283 0.50733 0.51060 0.51128 0.51461 0.51841 0.51985 0.52023 0.52421 0.52705 0.52899 0.53334 0.53558 0.53947 0.54038 0.54370 0.54929 0.55053 0.55453 0.55606 0.55967 0.56051 0.56380 0.57102 0.57280 0.57868 0.58405 0.58747 0.59016 0.59136 0.59429 0.59922 0.60419 0.60823 0.61014 0.61275 0.61473 0.61795 0.62044 0.62304 0.62915 0.63312 0.63480 0.63551 0.63870 0.64342 0.64562 0.64678 0.65222 0.65331 0.65505 0.65875 0.66160 0.66398 0.66730 0.67292 0.67445 0.67777 0.68203 0.68297 0.68422 0.68709 0.69023 0.69333 0.69441 0.69633 0.69738 0.70200 0.70396 0.70760 0.70915 0.71159 0.71600 0.71852 0.71976 0.72564 0.72797 0.72897 0.73641 0.73704 0.74023 0.74192 0.74774 0.75016 0.75146 0.75620 0.75873 0.76131 0.76171 0.76673 0.77186 0.77440 0.77671 0.78214 0.78522 0.78819 0.79325 0.79685 0.80084 0.80257 0.80734 0.80828 0.81275 0.81379 0.81441 0.81786 0.82035 0.82678 0.82998 0.83288 0.83639 0.84177 0.84418 0.84601 0.85141 0.85363 0.86047 0.86326 0.86774 0.87159 0.87716 0.87906 0.88189 0.88358 0.88607 0.89076 0.89270 0.89703 0.90278 0.90450 0.91016 0.91268 0.91716 0.92116 0.92302 0.92751 0.93342 0.93739 0.94360 0.94660 0.95195 0.95465 0.95805 0.96119 0.96716 0.96983 0.97322 0.97722 0.98241 0.98464 0.98839 0.99312 1.00180 1.00554 1.00872 1.01298 1.01680 1.02210 1.02536 1.02595 1.03131 1.03937 1.04331 1.04580 1.05085 1.05706 1.06200 1.06686 1.06913 1.07923 1.08151 1.08235 1.08748 1.08903 1.09370 1.09781 1.10142 1.10498 1.11734 1.11913 1.12438 1.12911 1.13101 1.13578 1.13688 1.14203 1.14705 1.15575 1.15658 1.16006 1.16484 1.17182 1.18041 1.18140 1.18420 1.19092 1.19791 1.20357 1.21024 1.21303 1.21400 1.21878 1.22501 1.23118 1.23482 1.23929 1.23969 1.24381 1.25160 1.25561 1.25770 1.26435 1.26623 1.26938 1.27213 1.27458 1.28530 1.29140 1.29370 1.29405 1.30066 1.30237 1.30874 1.31001 1.31319 1.31555 1.32143 1.32537 1.32871 1.33736 1.34137 1.34594 1.35050 1.35436 1.35545 1.36122 1.37136 1.37269 1.37580 1.37622 1.38391 1.39202 1.40389 1.41086 1.41681 1.42029 1.43083 1.43303 1.43456 1.43886 1.44469 1.44958 1.45051 1.45539 1.45615 1.46041 1.46154 1.46795 1.47146 1.47604 1.47984 1.48662 1.48776 1.49582 1.49670 1.50109 1.50278 1.50485 1.51205 1.51486 1.51976 1.52277 1.52493 1.52616 1.53176 1.53488 1.54064 1.54512 1.54685 1.55163 1.55274 1.55693 1.55914 1.56328 1.56651 1.57003 1.57317 1.58131 1.58388 1.58625 1.58954 1.59411 1.60054 1.60267 1.60527 1.60848 1.61660 1.61909 1.62425 1.62605 1.63114 1.63394 1.64173 1.64486 1.64585 1.64866 1.65725 1.65852 1.66154 1.66526 1.66792 1.67417 1.67931 1.68145 1.68546 1.68662 1.68777 1.69157 1.69446 1.70112 1.70717 1.70778 1.71471 1.71656 1.72012 1.72098 1.72435 1.73038 1.73322 1.73996 1.74106 1.74501 1.74929 1.74996 1.75401 1.75705 1.76537 1.77005 1.77694 1.77808 1.78198 1.78405 1.78690 1.78926 1.80182 1.80507 1.80951 1.81158 1.82163 1.82321 1.83017 1.83240 1.83563 1.84398 1.85634 1.85768 1.86020 1.86356 1.86780 1.87496 1.87905 1.87952 1.89491 1.89747 1.90272 1.91113 1.91329 1.91702 1.93126 1.93390 1.93940 1.94093 1.95149 1.95614 1.95972 1.96608 1.97199 1.97300 1.97826 1.98496 1.98670 1.99276 1.99736 2.00210 2.00371 2.00560 2.00837 2.01062 2.01930 2.02443 2.02725 2.03189 2.03813 2.03870 2.04510 2.05401 2.06189 2.06324 2.06688 2.06840 2.07387 2.07540 2.08396 2.08672 2.08804 2.09215 2.09447 2.10051 2.10173 2.10514 2.11176 2.11486 2.12337 2.12992 2.13007 2.13224 2.13338 2.13751 2.13845 2.14692 2.14886 2.15030 2.15414 2.15885 2.15891 2.16349 2.16420 2.16566 2.17202 2.17374 2.18317 2.18324 2.18693 2.18953 2.19000 2.19103 2.19667 2.19993 2.20581 2.20644 2.20880 2.21263 2.21741 2.21985 2.22362 2.22891 2.23299 2.23894 2.24123 2.24836 2.25573 2.26008 2.26494 2.26696 2.26861 2.27478 2.27556 2.28264 2.29029 2.29134 2.29930 2.30152 2.30739 2.31372 2.31953 2.32196 2.33197 2.34000 2.34833 2.35018 2.35393 2.36074 2.36344 2.37092 2.37339 2.37690 2.37914 2.39180 2.39633 2.39842 2.40619 2.41079 2.41775 2.42408 2.42647 2.43267 2.44157 2.44584 2.44698 2.45535 2.46020 2.46233 2.46357 2.46965 2.47100 2.48131 2.48400 2.49320 2.50223 2.50819 2.51225 2.51704 2.52030 2.52403 2.52767 2.53624 2.53860 2.54325 2.55074 2.55144 2.55784 2.56407 2.56714 2.56788 2.57177 2.57712 2.58304 2.58511 2.58962 2.59286 2.59829 2.60059 2.60701 2.60783 2.60947 2.61336 2.61917 2.62331 2.62843 2.63005 2.63236 2.63362 2.63798 2.64124 2.64489 2.65116 2.65177 2.65433 2.66217 2.66406 2.66558 2.67102 2.67681 2.68195 2.68606 2.68886 2.69303 2.69688 2.69866 2.70346 2.70626 2.71084 2.71291 2.71587 2.71713 2.72115 2.72210 2.72775 2.73430 2.73535 2.73993 2.74365 2.74709 2.75057 2.75624 2.76020 2.76104 2.76605 2.77011 2.77228 2.77701 2.77870 2.78443 2.78680 2.79594 2.80039 2.80153 2.80295 2.80576 2.81165 2.81497 2.82075 2.82262 2.82484 2.82610 2.82733 2.83386 2.83398 2.83692 2.84083 2.84244 2.85124 2.85518 2.85731 2.85842 2.86634 2.86966 2.87275 2.87365 2.88621 2.88751 2.89352 2.89543 2.90113 2.90616 2.91323 2.91645 2.92306 2.92909 2.93309 2.93699 2.94182 2.94504 2.95173 2.95555 2.95734 2.96588 2.96978 2.97058 2.97570 2.97636 2.98590 2.98946 2.99430 2.99557 2.99847 3.00140 3.00545 3.01281 3.01739 3.01887 3.02215 3.02651 3.03109 3.03543 3.03919 3.04500 3.04744 3.05173 3.05315 3.06030 3.06134 3.07062 3.07100 3.07371 3.07684 3.08290 3.08603 3.08767 3.09144 3.09541 3.09736 3.10308 3.10441 3.10877 3.11191 3.12264 3.12613 3.13015 3.13256 3.13531 3.14128 3.14479 3.15042 3.15611 3.16173 3.16367 3.16533 3.16728 3.16957 3.17100 3.17319 3.17627 3.17748 3.17953 3.18181 3.18714 3.19259 3.19558 3.20117 3.20222 3.20387 3.20813 3.21074 3.21762 3.22607 3.22969 3.23293 3.23736 3.24044 3.24435 3.24596 3.24911 3.25602 3.25984 3.26428 3.26714 3.26849 3.27145 3.27612 3.28225 3.28661 3.28906 3.29724 3.29889 3.30100 3.30703 3.31129 3.31366 3.31719 3.31898 3.32222 3.32571 3.33354 3.33526 3.34402 3.34419 3.34671 3.35029 3.35811 3.35967 3.36581 3.36717 3.36920 3.37915 3.38118 3.38895 3.39018 3.39491 3.39992 3.40431 3.40915 3.41164 3.41671 3.42166 3.42545 3.42949 3.43226 3.43328 3.43556 3.44052 3.44526 3.45123 3.45349 3.45976 3.46318 3.46668 3.47453 3.47507 3.47630 3.48178 3.48711 3.49110 3.49568 3.49809 3.50243 3.50564 3.50754 3.50838 3.51810 3.52014 3.52189 3.52879 3.53426 3.53542 3.54374 3.55176 3.55380 3.56090 3.56442 3.57553 3.57852 3.58042 3.58496 3.58616 3.58975 3.59634 3.59768 3.60176 3.60366 3.60659 3.61161 3.61984 3.62353 3.63124 3.63544 3.64015 3.64294 3.64640 3.65079 3.65534 3.66106 3.66898 3.67234 3.68121 3.68376 3.69025 3.69810 3.70308 3.70797 3.71411 3.71976 3.73242 3.73434 3.73969 3.74234 3.74968 3.75276 3.75540 3.77036 3.78476 3.79520 3.80116 3.80721 3.81279 3.81802 3.82241 3.83675 3.83828 3.84757 3.84986 3.85842 3.86890 3.87156 3.87703 3.89088 3.89402 3.89823 3.90637 3.90707 3.91153 3.91800 3.91972 3.93368 3.93738 3.94602 3.96166 3.96743 3.98183 3.99616 4.00182 4.01173 4.01766 4.02290 4.02487 4.02959 4.04097 4.04592 4.05184 4.06196 4.06563 4.07090 4.08946 4.09804 4.10112 4.10561 4.11182 4.11564 4.12896 4.13080 4.13629 4.13977 4.14888 4.15938 4.16277 4.17366 4.18179 4.18335 4.18845 4.20033 4.20462 4.20604 4.21528 4.21778 4.22323 4.23228 4.23586 4.23802 4.24667 4.25181 4.25688 4.26688 4.27430 4.28172 4.28660 4.29023 4.29516 4.29968 4.31019 4.31408 4.31569 4.32059 4.32435 4.33059 4.33410 4.33991 4.35167 4.35500 4.35946 4.36872 4.38034 4.38592 4.39055 4.39548 4.40492 4.40821 4.41407 4.42087 4.42206 4.43575 4.44384 4.45078 4.46766 4.47595 4.47955 4.49502 4.51231 4.51620 4.52646 4.53408 4.53717 4.55097 4.57524 4.57919 4.58447 4.58876 4.59541 4.61552 4.62571 4.63059 4.63792 4.65590 4.66032 4.66496 4.67244 4.72153 4.72389 4.73647 4.76660 4.77319 4.79050 4.79973 4.81158 4.82152 4.83480 4.84897 4.85834 4.87069 4.89902 4.90415 4.91054 4.91360 4.92064 4.93158 4.94420 4.96237 4.97128 4.99194 4.99988 5.00482 5.00956 5.02061 5.02557 5.04490 5.05245 5.05920 5.07822 5.09504 5.10487 5.13423 5.13911 5.14696 5.15994 5.16796 5.17317 5.18664 5.19134 5.20715 5.22116 5.23024 5.23645 5.24859 5.25561 5.25961 5.26667 5.27724 5.28157 5.29451 5.31022 5.31922 5.33589 5.35079 5.36988 5.38133 5.39220 5.41313 5.43394 5.44979 5.45866 5.46541 5.47582 5.48077 5.50058 5.50888 5.51928 5.52683 5.54672 5.56863 5.59982 5.66298 5.66897 5.73063 5.73458 5.77405 5.78647 5.81614 5.82435 5.83766 5.85130 5.85904 5.89782 5.92449 5.95072 6.03497 6.09448 6.10081 6.28965 6.40640 6.44698 6.71984 6.74012 6.90458 9.39576 9.48222 9.49111 10.97757 10.98729 11.02219 11.06445 11.13757 11.17131 20.64727 22.03762 22.22560 22.31733 22.35051 22.36395 22.54494 22.57110 22.57846 22.59428 22.60556 22.60625 22.62896 22.67513 22.70643 22.71786 22.73771 22.79442 22.86118 22.87034 22.90994 22.92981 22.95053 22.98771 23.01523 23.06185 23.12097 23.14610 23.16101 23.35585 23.47349 24.03553 25.62953 25.75220 29.09023 32.74307 32.76555 32.85644 43.84403 95.51660 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 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 0.138060 -0.630111 -0.612208 0.575678 -0.661919 -0.112870 -0.115323 -0.107788 -0.366850 0.169130 0.175009 0.172732 -0.368178 0.168717 0.172231 0.175445 -0.085051 0.174452 -0.123679 0.162180 -0.098266 0.166590 -0.246638 0.172563 0.183600 -0.131231 0.172487 0.183470 -0.148807 0.187803 0.169004 0.209353 -0.258659 0.166572 -0.101194 0.166934 -0.124386 0.162309 -0.082781 0.174378 0.255507 -0.275219 0.190790 0.210323 0.002557 -0.276624 0.182186 -0.273295 0.139426 0.131021 -0.199362 0.146473 -0.132842 0.148153 -0.191684 0.146627 0.119122 -0.224737 0.142082 -0.204813 0.141958 0.090010 -0.200886 0.141370 -0.245209 0.176649 0.039615 -0.001953 -0.00000 -7.3357 2.4051 8.5250 11.5010 -261.9912 -196.5757 -299.6743 20.3776 19.9707 -1.7445 -9.2442 56.1714 -46.9272 20.3776 19.9707 -1.7445 -99.3112 2.3412 36.5183 70.4284 63.9029 164.7581 51.3700 -7.8021 -11.7497 -52.5965 -20510.5950 -5864.1068 -2847.9353 410.2655 75.6008 205.3835 88.8535 147.9791 -35.2748 -4259.7849 -4292.9303 -1637.9289 -81.8899 -101.2801 -14.2313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN81 IROCA 2025-09-17T00:00:00.000 0 Ru2du 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2852.8306472 RMSD=5.582e-09 Dipole=-2.8860722,0.9462382,3.3540032 Quadrupole=-6.8727996,41.7620295,-34.8892299,15.1502652,14.8477391,-1.2969685 PG=C01 [X(C31H29Cl2N3O1Ru1S1)] 0 2.405251 -0.254763 -0.279677 0 4.670069 -0.983131 -0.886255 0 1.945329 -0.151838 -2.668063 0 3.124913 -0.46915 1.860096 0 2.220186 -0.181615 3.053682 0 1.492486 -2.098734 -0.233602 0 0.427176 0.393499 0.249676 0 2.732524 1.780355 -0.297348 0 3.781307 -2.132129 2.1611 0 4.189666 -2.148058 3.180008 0 4.528681 -2.351527 1.387869 0 2.923836 -2.811493 2.08009 0 4.615468 0.522085 2.146774 0 4.963609 0.313955 3.166971 0 4.301115 1.568916 2.053139 0 5.351148 0.264894 1.373843 0 1.908373 -3.21553 -0.850308 0 2.876167 -3.136914 -1.350063 0 1.146034 -4.382759 -0.8362 0 1.516749 -5.275299 -1.342435 0 -0.082908 -4.378548 -0.175984 0 -0.703176 -5.277108 -0.147799 0 -0.522394 -3.199573 0.434928 0 -1.49156 -3.148966 0.932748 0 0.285304 -2.065536 0.388704 0 -0.088983 -0.753186 1.046829 0 -1.177064 -0.692893 1.199694 0 0.398094 -0.705494 2.03325 0 0.710519 1.621249 1.044083 0 1.129521 1.294969 2.008189 0 -0.201209 2.200168 1.25143 0 1.733171 2.467285 0.318034 0 1.695042 3.858171 0.27709 0 0.881225 4.39022 0.773137 0 2.702351 4.551522 -0.403802 0 2.689099 5.642829 -0.444295 0 3.708249 3.827945 -1.043287 0 4.502161 4.328296 -1.599761 0 3.686595 2.434789 -0.975666 0 4.430164 1.799521 -1.461634 0 -1.838801 1.188918 -0.609255 0 -0.448159 0.701309 -0.937966 0 0.088248 1.454879 -1.524732 0 -0.448991 -0.192806 -1.566561 0 -2.955364 0.317079 -0.52558 0 -2.875492 -1.0856 -0.843842 0 -1.933116 -1.495347 -1.201609 0 -3.954203 -1.911826 -0.72997 0 -3.860876 -2.970065 -0.987612 0 -5.231426 -1.423711 -0.292169 0 -6.351646 -2.261896 -0.15607 0 -6.248601 -3.32648 -0.380427 0 -7.580894 -1.746354 0.255318 0 -8.441778 -2.411167 0.356999 0 -7.719434 -0.386209 0.533372 0 -8.68549 0.013523 0.851436 0 -6.627332 0.490371 0.40733 0 -6.743133 1.897788 0.67578 0 -7.71467 2.288553 0.98838 0 -5.673438 2.731523 0.540008 0 -5.775075 3.801117 0.739836 0 -4.387328 2.234919 0.133606 0 -3.277654 3.080322 -0.027801 0 -3.396142 4.154165 0.136105 0 -2.040426 2.561937 -0.395006 0 -1.198025 3.243143 -0.534814 0 -4.231824 0.839197 -0.132253 0 -5.360229 -0.029887 -0.005176