Gaussian 16 17-Sep-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 198 C1[X(C31H29Cl2N3ORuS)] RM062X Gen SP #P M062X/Gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol)EmpiricalDispersion=GD3 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:-2.402,-.3671,-.2758;-2.8241,-.1514,-2.6946;-4.5852,-1.4469,-.1093;-2.0779,-.8267,1.9116;-.6852,-1.2475,2.354;-1.2548,-2.0122,-.7579;-.5474,.7011,-.5868;-3.1278,1.5576,-.0715;-2.5674,.5226,3.0368;-2.324,.2078,4.0601;-3.6397,.7233,2.9166;-1.9832,1.407,2.7567;-3.1377,-2.1275,2.6047;-2.8327,-2.2311,3.6543;-2.9082,-3.0393,2.0426;-4.1929,-1.8717,2.4649;-1.5823,-3.306,-.63;-2.6072,-3.4965,-.3039;-.677,-4.3246,-.9175;-.9799,-5.3662,-.801;.6046,-3.9821,-1.3504;1.3438,-4.7552,-1.5711;.9281,-2.6329,-1.507;1.9173,-2.3259,-1.8482;-.03,-1.6628,-1.2184;.1903,-.1982,-1.5179;1.2625,.0383,-1.5567;-.2429,-.0332,-2.5151;-1.0226,1.957,-1.2321;-1.3395,1.6986,-2.2527;-.2305,2.7175,-1.2847;-2.2504,2.4881,-.5309;-2.5365,3.8486,-.436;-1.8088,4.5774,-.7977;-3.7599,4.2581,.1021;-4.0015,5.3203,.1792;-4.6686,3.2873,.524;-5.6455,3.5591,.927;-4.3149,1.9431,.4205;-4.9824,1.1272,.7088;1.654,1.5023,.4413;.2338,1.0467,.6596;-.3405,1.8443,1.1511;.2028,.1779,1.3196;2.7274,.5751,.5103;2.5386,-.8076,.8741;1.5469,-1.1614,1.1563;3.5829,-1.6846,.8962;3.4101,-2.7262,1.1783;4.9192,-1.2769,.5663;6.0037,-2.172,.5738;5.8255,-3.2187,.8324;7.2907,-1.7349,.2602;8.122,-2.4437,.2702;7.5246,-.3977,-.063;8.5352,-.0599,-.3055;6.4716,.5334,-.0809;6.6816,1.9187,-.4032;7.6963,2.2486,-.6398;5.6467,2.8057,-.4131;5.8197,3.8569,-.6563;4.3044,2.3897,-.1092;3.2271,3.29,-.1081;3.4121,4.345,-.3239;1.9354,2.8477,.1629;1.1184,3.573,.1723;4.0575,1.0184,.2128;5.1472,.0936,.2328; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1432511.1.llarga3d.q/Gau-54765.inp" -scrdir="/sgetmp/1432511.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/cis_mer-2b/down/h_M062X_TZVP_Cl/Ru2dd_M062X_TZVP nproc=16 mem=3Gb #P M062X/Gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) Em 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=-55,124=31/1,2,3 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 Ru2dd 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= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 68 68 68 1.00e+00 60 T Grimme-D3 -0.0081511103 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:-2.402,-.3671,-.2758;-2.824,-.1514,-2.6946;-4.5852,-1.4469,-.1093;-2.0779,-.8267,1.9116;-.6852,-1.2475,2.354;-1.2548,-2.0121,-.7579;-.5474,.7011,-.5868;-3.1278,1.5576,-.0715;-2.5674,.5226,3.0368;-2.324,.2078,4.0601;-3.6396,.7233,2.9166;-1.9833,1.407,2.7567;-3.1377,-2.1275,2.6047;-2.8327,-2.2311,3.6543;-2.9082,-3.0393,2.0426;-4.193,-1.8717,2.4649;-1.5823,-3.306,-.63;-2.6072,-3.4965,-.3039;-.677,-4.3246,-.9175;-.9799,-5.3662,-.801;.6046,-3.9821,-1.3504;1.3438,-4.7552,-1.5711;.9281,-2.6329,-1.507;1.9173,-2.3259,-1.8482;-.03,-1.6628,-1.2184;.1903,-.1982,-1.5179;1.2625,.0383,-1.5567;-.2428,-.0332,-2.5151;-1.0226,1.957,-1.2321;-1.3395,1.6986,-2.2527;-.2305,2.7175,-1.2847;-2.2504,2.4881,-.5309;-2.5365,3.8486,-.436;-1.8088,4.5774,-.7977;-3.7599,4.2581,.1021;-4.0015,5.3203,.1792;-4.6686,3.2873,.524;-5.6455,3.5591,.927;-4.3149,1.9431,.4205;-4.9824,1.1272,.7088;1.654,1.5023,.4413;.2338,1.0467,.6596;-.3405,1.8443,1.1511;.2028,.1779,1.3196;2.7274,.5751,.5103;2.5386,-.8076,.8741;1.5469,-1.1614,1.1563;3.5829,-1.6846,.8962;3.4101,-2.7262,1.1783;4.9192,-1.2769,.5663;6.0037,-2.172,.5738;5.8255,-3.2187,.8324;7.2907,-1.7349,.2602;8.122,-2.4437,.2702;7.5246,-.3977,-.063;8.5352,-.0599,-.3055;6.4716,.5335,-.0809;6.6816,1.9187,-.4032;7.6963,2.2486,-.6398;5.6467,2.8057,-.4131;5.8197,3.8569,-.6563;4.3044,2.3897,-.1092;3.2271,3.29,-.1081;3.4121,4.3451,-.3239;1.9354,2.8477,.1629;1.1184,3.573,.1723;4.0574,1.0184,.2128;5.1472,.0936,.2328; 0.1452038 0.0557031 0.0473742 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= 1566 1566 1566 1566 1566 MxSgAt= 68 MxSgA2= 68. 1 Closed 1 1 1 -2848.21760161147 -2844.04710820027 4.170493411195 -2851.17811356238 -7.131005362111 -2851.61467534663 -0.436561784250 -2851.77781949578 -0.163144149145 -2851.79477567814 -0.016956182360 -2851.79585281465 -0.001077136509 -2851.79627023465 -0.000417420000 -2851.79632121162 -0.000050976967 -2851.79632698672 -0.000005775102 -2851.79632785605 -0.000000869331 -2851.79632803234 -0.000000176295 -2851.79632806021 -0.000000027871 -2851.79632806645 -0.000000006232 -2851.79632806953 -0.000000003085 -2851.79632807069 -0.000000001164 -2851.79632807086 -0.000000000162 -2851.79632807158 -0.000000000726 -2851.79632807 18 2.781435167523e+03 -1.785111062227e+04 6.630945823325e+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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0.22381 0.22465 0.22766 0.23059 0.23503 0.23725 0.23949 0.24285 0.24467 0.24843 0.25132 0.25336 0.25667 0.25868 0.25895 0.25994 0.26231 0.26899 0.27108 0.27318 0.27592 0.27784 0.27905 0.28240 0.28403 0.28635 0.28889 0.29028 0.29263 0.29593 0.30117 0.30185 0.30320 0.30398 0.30545 0.30772 0.30910 0.31255 0.31361 0.31751 0.31838 0.31967 0.32116 0.32624 0.32895 0.33102 0.33316 0.33566 0.33636 0.33893 0.34052 0.34156 0.34413 0.34680 0.34958 0.35205 0.35814 0.35893 0.36262 0.36571 0.36740 0.37082 0.37232 0.37470 0.37554 0.37931 0.38289 0.38567 0.38738 0.38804 0.39074 0.39242 0.39504 0.39985 0.40274 0.40422 0.40732 0.41070 0.41142 0.41357 0.41543 0.41887 0.42220 0.42681 0.42802 0.43005 0.43421 0.43512 0.43970 0.44037 0.44197 0.44489 0.44774 0.44912 0.45191 0.45445 0.45528 0.45981 0.46004 0.46088 0.46335 0.46554 0.47307 0.47553 0.47679 0.48006 0.48176 0.48677 0.49063 0.49248 0.49518 0.49835 0.50026 0.50356 0.50463 0.50949 0.50977 0.51608 0.51895 0.52073 0.52266 0.52478 0.52695 0.52764 0.52916 0.53194 0.53682 0.54070 0.54173 0.54377 0.54688 0.54922 0.55210 0.55594 0.55699 0.56270 0.56430 0.56660 0.56916 0.56975 0.57345 0.57470 0.57977 0.58033 0.58376 0.58488 0.59104 0.59292 0.59697 0.60077 0.60438 0.61044 0.61129 0.61321 0.62160 0.62572 0.62720 0.62900 0.63351 0.63855 0.64073 0.64448 0.64931 0.65437 0.65610 0.66085 0.66139 0.66639 0.66840 0.67024 0.67283 0.67470 0.68304 0.68542 0.68691 0.69229 0.69420 0.69667 0.70163 0.70401 0.70755 0.70760 0.71181 0.71356 0.71611 0.72042 0.72308 0.72513 0.72639 0.72934 0.73066 0.73430 0.73617 0.73993 0.74270 0.74653 0.75039 0.75120 0.75475 0.75640 0.75841 0.76083 0.76453 0.76652 0.76909 0.77577 0.77813 0.78096 0.78513 0.78614 0.79145 0.79320 0.79493 0.79836 0.80110 0.80306 0.80731 0.81145 0.81303 0.81692 0.81712 0.82347 0.82499 0.82913 0.83181 0.83583 0.83826 0.83962 0.84494 0.84670 0.85291 0.85613 0.85684 0.85958 0.86196 0.86579 0.86620 0.87227 0.87429 0.87629 0.88071 0.88443 0.88933 0.89274 0.89759 0.89963 0.90469 0.90705 0.90836 0.91476 0.91741 0.91984 0.92658 0.93091 0.93214 0.93479 0.94065 0.94416 0.94756 0.95262 0.95691 0.96100 0.96359 0.96891 0.97160 0.97737 0.98155 0.98882 0.98937 0.99267 0.99463 0.99995 1.00540 1.00890 1.01232 1.01819 1.01990 1.02503 1.02829 1.03441 1.04275 1.04547 1.04777 1.05094 1.05271 1.05987 1.06235 1.06691 1.06911 1.07794 1.08408 1.09118 1.09514 1.10070 1.10308 1.10910 1.11418 1.11766 1.12203 1.12614 1.12889 1.13116 1.13497 1.14112 1.14844 1.15245 1.15596 1.15854 1.16246 1.16931 1.17488 1.17570 1.17991 1.18225 1.18435 1.18842 1.19316 1.20163 1.20365 1.20658 1.21117 1.21962 1.22585 1.23146 1.23289 1.23738 1.23880 1.24726 1.25422 1.25682 1.26158 1.26321 1.26831 1.27245 1.27500 1.28329 1.28565 1.29037 1.29354 1.30275 1.30471 1.30568 1.31222 1.31484 1.31984 1.32510 1.32707 1.33457 1.34033 1.34319 1.34668 1.35127 1.35554 1.35903 1.36191 1.36464 1.37056 1.37334 1.37849 1.38585 1.38888 1.39495 1.39742 1.40353 1.40866 1.41209 1.42007 1.42330 1.43306 1.43911 1.43945 1.44439 1.44873 1.45702 1.46296 1.46947 1.47571 1.48158 1.48295 1.48626 1.48850 1.49308 1.49526 1.50039 1.50961 1.51269 1.51334 1.51636 1.51705 1.52503 1.52801 1.53229 1.53637 1.53932 1.54099 1.54370 1.55085 1.55168 1.55616 1.56232 1.56563 1.56703 1.57789 1.58040 1.58350 1.58655 1.59219 1.59386 1.59506 1.60225 1.60746 1.60876 1.61468 1.61773 1.62028 1.62421 1.62621 1.63322 1.63944 1.63970 1.64669 1.64688 1.65730 1.66058 1.66368 1.66661 1.66988 1.67445 1.68242 1.68517 1.68742 1.69234 1.69688 1.70005 1.70308 1.70768 1.71489 1.71832 1.72278 1.72577 1.72740 1.73142 1.73221 1.73418 1.73486 1.73705 1.74251 1.74485 1.74838 1.75210 1.75465 1.75561 1.75808 1.76400 1.76665 1.77077 1.77865 1.78126 1.78512 1.78702 1.78951 1.79244 1.79393 1.80385 1.80798 1.81180 1.81545 1.82013 1.82197 1.82554 1.82938 1.83054 1.83302 1.84261 1.84371 1.85561 1.85977 1.86847 1.87265 1.87919 1.88434 1.88733 1.89858 1.90528 1.90894 1.91107 1.91605 1.91765 1.92042 1.93556 1.94089 1.94320 1.94427 1.95279 1.95778 1.96409 1.96621 1.96924 1.97893 1.98196 1.98808 1.99334 1.99615 2.00452 2.00690 2.01350 2.01871 2.02103 2.02637 2.02756 2.03510 2.03925 2.04441 2.05059 2.05328 2.05720 2.05959 2.06674 2.07054 2.07258 2.07723 2.08309 2.08427 2.09207 2.09312 2.10490 2.10976 2.11339 2.11510 2.11864 2.12259 2.12625 2.12918 2.13454 2.13896 2.14279 2.14632 2.15151 2.15252 2.15506 2.15829 2.15871 2.16313 2.16825 2.17141 2.17262 2.17727 2.18493 2.18650 2.19047 2.19245 2.19602 2.19778 2.20084 2.20575 2.20951 2.21511 2.21667 2.21901 2.22240 2.22617 2.22894 2.23070 2.23251 2.23763 2.24062 2.24582 2.25249 2.25377 2.25715 2.25795 2.26148 2.26527 2.26604 2.27193 2.27700 2.28083 2.28418 2.29046 2.29237 2.30010 2.30355 2.30819 2.31173 2.31861 2.32163 2.32427 2.32686 2.33028 2.33656 2.34479 2.34712 2.35363 2.36117 2.36504 2.36785 2.37492 2.37535 2.38320 2.38785 2.39353 2.40333 2.41167 2.41446 2.41957 2.42201 2.42579 2.42824 2.43365 2.43556 2.44285 2.45424 2.45668 2.46149 2.46157 2.47366 2.47793 2.48027 2.48326 2.49149 2.49493 2.50126 2.50350 2.50742 2.51594 2.52227 2.52271 2.52559 2.53208 2.54202 2.54581 2.55196 2.55602 2.56142 2.56327 2.56816 2.57054 2.57565 2.57639 2.58497 2.58722 2.58967 2.59566 2.59847 2.60328 2.60717 2.60801 2.61336 2.61554 2.61847 2.62097 2.62451 2.62504 2.62796 2.62861 2.63785 2.64371 2.64604 2.65128 2.65678 2.65705 2.66017 2.66195 2.66661 2.67120 2.67277 2.67808 2.68267 2.68707 2.69349 2.69625 2.69817 2.70007 2.70455 2.71113 2.71573 2.71691 2.72280 2.72494 2.72674 2.72918 2.73086 2.73219 2.73803 2.74048 2.74202 2.74722 2.74913 2.75403 2.75912 2.76093 2.76547 2.76794 2.77243 2.77609 2.77853 2.78280 2.78557 2.79233 2.79521 2.79771 2.79988 2.80249 2.80755 2.81051 2.81533 2.81593 2.81814 2.82089 2.82735 2.82908 2.83192 2.83379 2.83834 2.83959 2.84298 2.84820 2.85816 2.86275 2.86523 2.86902 2.87245 2.87412 2.88054 2.88179 2.88726 2.89238 2.89726 2.90268 2.90411 2.91137 2.91659 2.91901 2.92985 2.93503 2.93601 2.94098 2.94913 2.95369 2.95723 2.95747 2.96004 2.96525 2.97301 2.97524 2.98407 2.98623 2.99251 2.99605 2.99812 3.00002 3.00384 3.00815 3.01138 3.01358 3.01975 3.02749 3.02996 3.03173 3.03642 3.04178 3.04305 3.04452 3.05125 3.05278 3.06064 3.06454 3.06679 3.07031 3.07572 3.07633 3.07890 3.08217 3.08498 3.08645 3.09511 3.09931 3.10217 3.11123 3.11728 3.11815 3.12206 3.12938 3.13390 3.13785 3.14138 3.14374 3.14497 3.14695 3.14968 3.15533 3.15894 3.15954 3.16550 3.16831 3.17177 3.17428 3.17689 3.17720 3.18260 3.18438 3.18530 3.19008 3.19490 3.19647 3.19696 3.20075 3.20631 3.20989 3.21333 3.21598 3.21940 3.22374 3.22520 3.23285 3.23897 3.24291 3.24438 3.24689 3.25475 3.25814 3.26413 3.26475 3.26957 3.27271 3.27779 3.28157 3.28382 3.28825 3.29259 3.29517 3.30046 3.30311 3.30612 3.31142 3.31472 3.31662 3.32257 3.32668 3.33058 3.33600 3.33820 3.34258 3.34547 3.34925 3.35326 3.35673 3.36056 3.36584 3.36885 3.37277 3.37471 3.37915 3.38399 3.38874 3.39471 3.40087 3.40702 3.40944 3.41068 3.41227 3.41428 3.41738 3.41924 3.42456 3.43366 3.43900 3.44124 3.44498 3.44878 3.45279 3.45455 3.46006 3.46307 3.46359 3.46719 3.47044 3.47323 3.47786 3.48283 3.48707 3.49141 3.49644 3.49797 3.49913 3.50247 3.50937 3.51284 3.51780 3.52261 3.52737 3.53248 3.53715 3.54196 3.54342 3.55045 3.55523 3.56306 3.56582 3.56787 3.57344 3.57907 3.58030 3.58780 3.58891 3.59162 3.59585 3.59798 3.60405 3.61231 3.61450 3.61715 3.62566 3.62942 3.63413 3.63628 3.64142 3.64634 3.64927 3.65368 3.65936 3.66390 3.67173 3.67538 3.68508 3.69244 3.69791 3.70948 3.71065 3.71977 3.72382 3.73226 3.73542 3.74000 3.74215 3.75493 3.75775 3.77259 3.77723 3.78431 3.78883 3.79333 3.80438 3.81391 3.81818 3.81953 3.82628 3.83814 3.84440 3.85459 3.86207 3.86288 3.87507 3.87887 3.88822 3.89121 3.89798 3.90720 3.91306 3.92117 3.92813 3.93385 3.94225 3.95267 3.95693 3.96702 3.97503 3.99200 3.99358 4.00355 4.00784 4.00816 4.02300 4.02955 4.03268 4.03872 4.04293 4.04529 4.06143 4.06460 4.06790 4.07435 4.08120 4.09073 4.09362 4.10120 4.10916 4.11756 4.12026 4.12960 4.13274 4.13928 4.14503 4.14922 4.15569 4.16566 4.17124 4.17687 4.18570 4.19042 4.19195 4.19931 4.20928 4.21683 4.22455 4.22863 4.23152 4.24644 4.24903 4.25515 4.25586 4.25834 4.26374 4.27057 4.27198 4.27589 4.27940 4.28462 4.28958 4.29525 4.30121 4.30532 4.31273 4.32221 4.33086 4.33438 4.33851 4.34405 4.35418 4.35842 4.36403 4.37128 4.37727 4.38098 4.39128 4.39542 4.40363 4.41192 4.41900 4.42930 4.44264 4.44900 4.47477 4.47847 4.48776 4.49416 4.50018 4.51064 4.53378 4.53599 4.54597 4.55546 4.55937 4.56621 4.58139 4.58428 4.60168 4.60631 4.61805 4.62436 4.62727 4.64680 4.68425 4.70014 4.70804 4.72285 4.72816 4.74093 4.74988 4.76433 4.77765 4.78355 4.81099 4.82116 4.82636 4.84729 4.85499 4.85905 4.87570 4.87771 4.88975 4.90399 4.92281 4.93387 4.93893 4.94255 4.95565 4.95581 4.96739 4.97574 4.99355 5.00166 5.01238 5.03376 5.03836 5.04359 5.06252 5.06693 5.09464 5.10397 5.12216 5.13269 5.16963 5.17355 5.18220 5.19538 5.19804 5.21123 5.21489 5.22162 5.23670 5.24141 5.24321 5.25170 5.25726 5.27260 5.27420 5.29363 5.31138 5.32474 5.32916 5.35030 5.36479 5.37810 5.38401 5.41421 5.42751 5.43788 5.45837 5.46528 5.47400 5.48076 5.48322 5.49883 5.52729 5.53460 5.58433 5.60012 5.66356 5.67958 5.69713 5.73668 5.74243 5.75425 5.77288 5.78537 5.79011 5.82415 5.83765 5.87933 5.96040 6.02541 6.03360 6.17626 6.37651 6.50243 6.71799 6.74277 6.93371 9.46641 9.56407 9.57636 11.07194 11.09223 11.12390 11.15213 11.23824 11.27980 20.79588 22.15379 22.39720 22.42174 22.46349 22.48607 22.66678 22.69225 22.69856 22.71513 22.72561 22.73323 22.75297 22.79911 22.82350 22.83083 22.87212 22.91653 22.96052 22.97723 23.02664 23.04093 23.06075 23.10190 23.12407 23.17726 23.23437 23.25072 23.27900 23.46001 23.57992 24.12970 25.69739 25.90865 29.05704 32.85515 32.91180 32.99951 44.01230 96.70220 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 0.470302 -0.669467 -0.657745 0.544091 -0.645318 -0.147647 -0.132132 -0.177074 -0.458741 0.208713 0.208936 0.200089 -0.465724 0.202514 0.211661 0.208913 -0.122841 0.210948 -0.176079 0.194656 -0.126975 0.196513 -0.228817 0.212093 0.236994 -0.362488 0.237742 0.239007 -0.360702 0.251264 0.218269 0.245965 -0.211709 0.199987 -0.138001 0.196497 -0.164848 0.194663 -0.134972 0.224766 0.180952 -0.541053 0.273388 0.226631 0.040147 -0.335366 0.195150 -0.247831 0.182657 0.054408 -0.213774 0.179807 -0.170886 0.184078 -0.207936 0.179689 0.059623 -0.225390 0.179155 -0.230011 0.177547 0.040627 -0.219037 0.181177 -0.205870 0.208850 0.074898 0.045069 -0.00000 8.7512 6.7479 6.7512 12.9498 -271.9633 -200.7544 -280.8884 -33.1816 -51.7999 -1.5199 -20.7613 50.4476 -29.6863 -33.1816 -51.7999 -1.5199 222.9156 5.9124 89.4193 -61.0547 124.7277 123.4511 -71.0929 -6.6786 -21.5005 -5.7864 -19225.5633 -5585.5815 -2827.8860 -753.4231 -881.6038 -273.3663 -5.0942 -383.0298 -40.6832 -3949.1665 -4236.7689 -1675.9057 -132.9935 -131.7689 6.9234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GATCHAN80 IROCA 2025-09-17T00:00:00.000 0 Ru2dd 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2851.7963281 RMSD=5.260e-09 Dipole=3.442986,2.6548199,2.6561348 Quadrupole=-15.4354892,37.5065582,-22.071069,-24.6697428,-38.5119847,-1.1300336 PG=C01 [X(C31H29Cl2N3O1Ru1S1)] 0 -2.402028 -0.367055 -0.275824 0 -2.824049 -0.151409 -2.694572 0 -4.585242 -1.446944 -0.109325 0 -2.077856 -0.826655 1.911604 0 -0.685215 -1.247475 2.354001 0 -1.254801 -2.012149 -0.75793 0 -0.547367 0.701073 -0.586837 0 -3.127774 1.557594 -0.071484 0 -2.5674 0.522588 3.03679 0 -2.323957 0.207807 4.060077 0 -3.639646 0.723264 2.91656 0 -1.983251 1.40696 2.756729 0 -3.137725 -2.127517 2.604699 0 -2.832712 -2.231089 3.654254 0 -2.908199 -3.03928 2.04259 0 -4.192953 -1.871743 2.464877 0 -1.582298 -3.305986 -0.629988 0 -2.607175 -3.496504 -0.303867 0 -0.677022 -4.324574 -0.917526 0 -0.979893 -5.366186 -0.800999 0 0.604618 -3.982086 -1.350391 0 1.343833 -4.755191 -1.57108 0 0.92812 -2.632917 -1.507001 0 1.917329 -2.325866 -1.84824 0 -0.030038 -1.66284 -1.218418 0 0.190256 -0.198159 -1.51786 0 1.262529 0.038271 -1.55671 0 -0.242849 -0.033199 -2.515097 0 -1.022569 1.956955 -1.232072 0 -1.339485 1.698562 -2.252738 0 -0.230478 2.717466 -1.284677 0 -2.250384 2.488102 -0.530932 0 -2.536479 3.848557 -0.435973 0 -1.808822 4.577381 -0.797673 0 -3.759903 4.258057 0.10212 0 -4.001504 5.320331 0.179165 0 -4.668637 3.287324 0.52397 0 -5.645463 3.559149 0.92699 0 -4.314932 1.943093 0.420512 0 -4.982411 1.127161 0.708794 0 1.653984 1.502338 0.441269 0 0.233752 1.046704 0.659629 0 -0.340518 1.844314 1.151055 0 0.202828 0.177873 1.31962 0 2.727443 0.575116 0.510298 0 2.538578 -0.807616 0.874081 0 1.546903 -1.161404 1.156287 0 3.582928 -1.684581 0.896226 0 3.410125 -2.726229 1.178275 0 4.919172 -1.276917 0.566284 0 6.003666 -2.171979 0.573833 0 5.825539 -3.218725 0.832429 0 7.290655 -1.734944 0.260247 0 8.121994 -2.443661 0.270229 0 7.524609 -0.397687 -0.063037 0 8.535239 -0.059931 -0.305474 0 6.471587 0.533453 -0.080908 0 6.681591 1.918733 -0.403212 0 7.696301 2.248579 -0.639757 0 5.646698 2.805667 -0.413114 0 5.819728 3.856945 -0.656336 0 4.304431 2.389741 -0.109182 0 3.227067 3.290033 -0.108076 0 3.412074 4.345052 -0.323893 0 1.935358 2.847706 0.162918 0 1.118362 3.573009 0.172285 0 4.057446 1.01839 0.212821 0 5.147215 0.093571 0.232807