Gaussian 16 12-Sep-2025 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;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/1431361.1.mitjana.q/Gau-48414.inp" -scrdir="/sgetmp/1431361.1.mitjana.q/" chk=/users/iroca/tfm/complexes/cis_mer-2b/down/i_wbp97xd_TZVPD_Cl_SMD_ethanol/R nproc=32 mem=3Gb #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 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= 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 -0.0812906587 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 -2846.53187297084 -2838.16576023145 8.366112739393 -2850.61312401238 -12.447363780930 -2851.68291916383 -1.069795151454 -2852.01310592193 -0.330186758094 -2852.06195052843 -0.048844606503 -2852.07721868229 -0.015268153855 -2852.07931092037 -0.002092238088 -2852.07954939077 -0.000238470395 -2852.07961377036 -0.000064379588 -2852.07962745070 -0.000013680343 -2852.07962980672 -0.000002356022 -2852.07963010919 -0.000000302469 -2852.07963017122 -0.000000062028 -2852.07963018486 -0.000000013641 -2852.07963018813 -0.000000003272 -2852.07963018976 -0.000000001626 -2852.07963019007 -0.000000000317 -2852.07963018999 0.000000000080 -2852.07963019 19 2.780920192271e+03 -1.785221926774e+04 6.632359281476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 397299104 LenY= 394653602 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. PT50099.100S 2025-09-12T14:17:28.000 -101.60491 -101.60481 -89.15038 -19.22079 -14.49579 -14.48067 -14.48044 -10.34729 -10.34619 -10.33280 -10.33223 -10.32481 -10.32253 -10.31302 -10.31284 -10.31142 -10.30925 -10.30768 -10.30647 -10.30612 -10.30545 -10.30477 -10.30456 -10.30429 -10.30425 -10.30243 -10.30223 -10.30126 -10.30062 -10.29495 -10.29445 -10.29409 -10.29384 -10.29350 -10.29329 -10.29325 -10.29259 -10.29210 -9.49114 -9.49091 -8.16615 -7.23379 -7.23371 -7.23089 -7.23080 -7.23075 -7.23040 -6.11394 -6.11329 -6.10948 -3.09796 -1.93986 -1.93397 -1.93110 -1.12054 -1.08011 -1.07044 -1.04504 -0.99924 -0.95757 -0.93565 -0.91409 -0.91240 -0.90506 -0.90289 -0.89229 -0.88564 -0.87353 -0.85082 -0.83706 -0.82869 -0.82362 -0.82026 -0.81409 -0.80804 -0.79456 -0.75178 -0.74032 -0.73984 -0.72723 -0.72281 -0.71681 -0.71018 -0.70770 -0.70449 -0.67902 -0.63870 -0.63089 -0.61353 -0.61218 -0.60915 -0.60353 -0.59952 -0.59547 -0.58195 -0.57455 -0.56874 -0.56494 -0.56336 -0.55337 -0.55199 -0.54456 -0.54025 -0.53232 -0.52801 -0.52652 -0.52133 -0.51976 -0.51757 -0.51629 -0.50999 -0.50735 -0.50373 -0.50180 -0.49541 -0.49312 -0.48280 -0.48154 -0.47978 -0.47640 -0.47230 -0.46758 -0.46625 -0.45944 -0.45610 -0.45458 -0.45081 -0.44416 -0.43833 -0.43600 -0.43134 -0.41507 -0.40479 -0.40138 -0.39664 -0.39457 -0.39134 -0.38647 -0.37557 -0.37477 -0.36862 -0.35914 -0.35431 -0.35121 -0.34611 -0.34441 -0.33998 -0.33667 -0.33637 -0.31684 -0.30827 -0.27781 -0.27733 -0.26950 -0.26782 -0.01219 0.01091 0.02133 0.02802 0.03745 0.04281 0.04918 0.05185 0.06364 0.06746 0.08576 0.08913 0.09717 0.10182 0.10420 0.11003 0.11384 0.11739 0.12206 0.12349 0.12795 0.13540 0.13590 0.14320 0.14562 0.14983 0.15398 0.15674 0.15781 0.16404 0.16633 0.16935 0.17072 0.17501 0.17602 0.17854 0.18133 0.18803 0.19069 0.19155 0.19337 0.19765 0.19943 0.20182 0.20663 0.20891 0.21365 0.21545 0.21684 0.22201 0.22381 0.22743 0.22987 0.23051 0.23229 0.23705 0.23785 0.24571 0.24842 0.25119 0.25282 0.25817 0.26029 0.26395 0.26469 0.26716 0.26869 0.27164 0.27451 0.28076 0.28200 0.28459 0.28674 0.28898 0.29342 0.29445 0.29627 0.30036 0.30200 0.30368 0.30487 0.30709 0.31049 0.31481 0.31630 0.31787 0.31969 0.32180 0.32391 0.32546 0.32954 0.33228 0.33260 0.33597 0.33908 0.34359 0.34455 0.34604 0.34651 0.34770 0.34996 0.35102 0.35634 0.35695 0.35905 0.35974 0.36165 0.36390 0.36825 0.36928 0.37239 0.37580 0.37669 0.37894 0.38119 0.38374 0.38467 0.38762 0.38944 0.39114 0.39496 0.39933 0.40311 0.40499 0.41100 0.41311 0.41534 0.41662 0.41951 0.42060 0.42300 0.42633 0.42968 0.43039 0.43300 0.43375 0.43926 0.44074 0.44556 0.44657 0.44975 0.45236 0.45476 0.45599 0.45749 0.45965 0.46382 0.46884 0.47186 0.47311 0.47612 0.47918 0.48193 0.48718 0.48834 0.48848 0.49090 0.49162 0.49594 0.49753 0.50048 0.50077 0.50570 0.50659 0.50679 0.50914 0.51267 0.51837 0.52106 0.52171 0.52566 0.52833 0.53296 0.53606 0.53790 0.54104 0.54453 0.54595 0.54679 0.54909 0.55591 0.55785 0.56262 0.56508 0.56651 0.56904 0.57063 0.57127 0.57326 0.57498 0.57810 0.58217 0.58519 0.58565 0.58793 0.59233 0.59420 0.59862 0.60325 0.60422 0.60761 0.61128 0.61227 0.61418 0.61659 0.61787 0.62130 0.62453 0.62784 0.63080 0.63208 0.63685 0.64004 0.64476 0.64669 0.65224 0.65650 0.65917 0.65958 0.66557 0.66875 0.67385 0.67464 0.67991 0.68279 0.68631 0.69120 0.69411 0.69585 0.70062 0.70490 0.70704 0.71052 0.71283 0.71572 0.71933 0.72047 0.72693 0.72987 0.73218 0.73538 0.73945 0.74211 0.74491 0.74675 0.75119 0.75283 0.75465 0.75691 0.76038 0.76104 0.76596 0.76954 0.77270 0.77390 0.77583 0.77964 0.78089 0.78226 0.78612 0.79339 0.79476 0.79711 0.79869 0.80212 0.80409 0.80742 0.80990 0.81191 0.81408 0.82025 0.82372 0.82874 0.83043 0.83297 0.83323 0.83576 0.84128 0.84417 0.84581 0.84952 0.85258 0.85425 0.85712 0.86096 0.86630 0.86820 0.87356 0.87695 0.87987 0.88243 0.88493 0.88709 0.89109 0.89309 0.89986 0.90084 0.90476 0.90664 0.90774 0.90997 0.91113 0.91803 0.92259 0.92415 0.92931 0.93127 0.93721 0.93817 0.94134 0.94760 0.95033 0.95562 0.95927 0.96274 0.96456 0.96775 0.97038 0.97660 0.97948 0.98210 0.99071 0.99154 0.99384 0.99805 1.00503 1.01070 1.01358 1.01582 1.01835 1.02774 1.02873 1.03439 1.03787 1.03880 1.04521 1.04914 1.05325 1.05706 1.06129 1.06874 1.07009 1.07354 1.07626 1.08186 1.09149 1.09588 1.09692 1.10048 1.10141 1.10859 1.11345 1.11729 1.11845 1.12778 1.13469 1.14145 1.14533 1.15051 1.15282 1.15736 1.16594 1.16855 1.17097 1.17704 1.18062 1.18205 1.18565 1.18983 1.19910 1.20340 1.20546 1.20821 1.21342 1.21904 1.22322 1.22609 1.23194 1.23431 1.23977 1.24194 1.24644 1.25174 1.25444 1.25902 1.26426 1.27153 1.27736 1.28543 1.28558 1.28919 1.29189 1.29831 1.30278 1.30860 1.31403 1.31604 1.31878 1.32357 1.32638 1.33372 1.33883 1.34236 1.34574 1.35403 1.35554 1.35705 1.36536 1.36643 1.37051 1.37744 1.37982 1.38574 1.39218 1.39458 1.39905 1.40447 1.40737 1.41022 1.41350 1.41625 1.42148 1.42802 1.42887 1.43662 1.43899 1.44546 1.44913 1.45458 1.46108 1.46600 1.47219 1.47610 1.48306 1.49030 1.49209 1.49567 1.50179 1.50916 1.51748 1.52043 1.52589 1.53143 1.53298 1.53972 1.54167 1.54438 1.54794 1.55318 1.55780 1.56018 1.56545 1.56837 1.57015 1.57820 1.57925 1.58124 1.58733 1.58938 1.59238 1.59564 1.60232 1.60401 1.60821 1.61308 1.61566 1.61871 1.62745 1.62994 1.63401 1.63609 1.64080 1.64378 1.64680 1.65084 1.65710 1.65786 1.66457 1.66608 1.67166 1.67359 1.67716 1.68342 1.68931 1.69187 1.69586 1.69781 1.70586 1.70925 1.71238 1.71584 1.71879 1.72508 1.73158 1.73420 1.73756 1.74196 1.74629 1.75035 1.75223 1.75743 1.76360 1.76875 1.77126 1.77552 1.77701 1.77854 1.78153 1.78296 1.78426 1.78829 1.79196 1.79439 1.79977 1.80328 1.80398 1.80666 1.81023 1.81363 1.81952 1.82192 1.82977 1.83386 1.83914 1.84014 1.84122 1.84595 1.84822 1.85730 1.86063 1.86718 1.86854 1.87204 1.87687 1.87883 1.88203 1.88968 1.89172 1.89859 1.90220 1.91091 1.91275 1.92379 1.92874 1.93409 1.93998 1.94167 1.95142 1.95652 1.96166 1.96492 1.97080 1.97362 1.97723 1.99202 1.99508 1.99961 2.00139 2.00958 2.01111 2.02080 2.02243 2.02797 2.03570 2.03806 2.04142 2.04731 2.05523 2.06030 2.06551 2.07131 2.07643 2.07873 2.08068 2.08465 2.09036 2.09493 2.10009 2.10677 2.10832 2.11355 2.11616 2.12400 2.12815 2.12967 2.13390 2.14004 2.14037 2.14802 2.14887 2.16224 2.16464 2.16735 2.16947 2.17345 2.17710 2.18126 2.18594 2.18898 2.19598 2.19974 2.20175 2.20546 2.20802 2.21254 2.21427 2.21543 2.21955 2.22445 2.22785 2.22868 2.23414 2.24223 2.24409 2.24889 2.25090 2.25324 2.25599 2.25717 2.26239 2.26577 2.27161 2.27341 2.27582 2.27982 2.28103 2.28446 2.28648 2.29128 2.29702 2.29850 2.30197 2.31107 2.31313 2.31589 2.31906 2.32114 2.32518 2.32889 2.33192 2.33924 2.34118 2.34854 2.35244 2.35536 2.36281 2.36702 2.36904 2.37217 2.38150 2.38265 2.38655 2.38799 2.39404 2.40084 2.40596 2.41211 2.41483 2.42440 2.42905 2.43355 2.43763 2.43983 2.45015 2.45563 2.46267 2.46792 2.47763 2.47880 2.48405 2.48674 2.49128 2.49475 2.50005 2.50166 2.51114 2.52169 2.52580 2.52952 2.53038 2.54253 2.54506 2.54977 2.55534 2.56151 2.56685 2.56881 2.57325 2.57831 2.58639 2.59168 2.59270 2.59587 2.60293 2.61197 2.61764 2.62126 2.62553 2.62937 2.63245 2.63817 2.64268 2.64622 2.64926 2.65783 2.66026 2.66286 2.66861 2.67077 2.67630 2.67969 2.68200 2.68417 2.68730 2.68923 2.69209 2.69638 2.69764 2.70000 2.70211 2.71225 2.71545 2.71994 2.72432 2.72942 2.73090 2.73375 2.73550 2.74058 2.74634 2.74864 2.75489 2.75823 2.76341 2.76955 2.77021 2.77403 2.77739 2.78414 2.78869 2.79345 2.79457 2.80053 2.80256 2.80324 2.80643 2.80826 2.81010 2.81613 2.81780 2.82036 2.82655 2.82744 2.83262 2.83736 2.83810 2.84127 2.84448 2.85192 2.85497 2.85783 2.85937 2.86314 2.87031 2.87499 2.87734 2.87778 2.88228 2.88740 2.88904 2.89419 2.89570 2.89839 2.90019 2.90690 2.90880 2.91012 2.91465 2.91748 2.92096 2.92339 2.92667 2.93998 2.94271 2.94472 2.94693 2.95325 2.95571 2.95925 2.96169 2.96745 2.97236 2.97770 2.98006 2.98278 2.98959 2.99624 3.00050 3.00850 3.01449 3.01991 3.02523 3.02745 3.03198 3.03481 3.03972 3.04281 3.04360 3.05315 3.05590 3.06502 3.06611 3.07406 3.07780 3.07814 3.08179 3.08282 3.08954 3.09190 3.09370 3.09957 3.10595 3.11075 3.11383 3.11629 3.12159 3.12402 3.12632 3.13042 3.13189 3.14070 3.14405 3.14783 3.14954 3.15497 3.15824 3.16020 3.16371 3.16688 3.16889 3.17394 3.18263 3.18487 3.19264 3.19619 3.19899 3.20273 3.21078 3.21479 3.21829 3.22097 3.22663 3.22931 3.23093 3.23119 3.23796 3.23906 3.24266 3.24768 3.24868 3.25122 3.25265 3.25596 3.26098 3.26548 3.26593 3.26744 3.27362 3.27978 3.28049 3.28241 3.28544 3.28942 3.29263 3.29647 3.30120 3.30392 3.30644 3.30958 3.31350 3.32232 3.32585 3.32705 3.33061 3.33901 3.34326 3.34584 3.35196 3.35373 3.35650 3.36380 3.36618 3.37036 3.37136 3.37881 3.38415 3.38684 3.39011 3.39488 3.39801 3.39994 3.40489 3.40758 3.41487 3.42095 3.42466 3.42926 3.42989 3.43372 3.43865 3.44446 3.44756 3.44914 3.45268 3.45853 3.46166 3.46424 3.47079 3.47321 3.47752 3.47972 3.48686 3.49377 3.49706 3.49892 3.50298 3.50574 3.50895 3.51402 3.51702 3.52774 3.53065 3.53223 3.53704 3.53882 3.54103 3.54463 3.55025 3.55560 3.55698 3.55968 3.56328 3.56516 3.57227 3.57449 3.57863 3.58184 3.58868 3.58988 3.59234 3.59412 3.60507 3.60787 3.61143 3.61910 3.62139 3.62657 3.63451 3.63624 3.64021 3.64603 3.65079 3.66010 3.66191 3.66461 3.66860 3.67552 3.67965 3.68497 3.68690 3.68871 3.69461 3.69528 3.70041 3.71033 3.71476 3.71627 3.72385 3.72611 3.73028 3.73395 3.73965 3.74525 3.74756 3.75383 3.75635 3.76522 3.76992 3.77315 3.78629 3.79235 3.79766 3.80715 3.81078 3.82449 3.82572 3.83350 3.83427 3.83889 3.84297 3.85145 3.85582 3.86957 3.87805 3.88429 3.88985 3.89151 3.90253 3.91561 3.91804 3.92140 3.93040 3.93919 3.94593 3.95444 3.96250 3.96415 3.97874 3.98239 3.98648 3.99084 3.99419 4.00790 4.01094 4.01585 4.02475 4.03138 4.04040 4.05563 4.05915 4.07392 4.07823 4.09819 4.10037 4.10573 4.10985 4.11528 4.12637 4.13501 4.13639 4.14400 4.14650 4.15371 4.17159 4.17942 4.18532 4.18991 4.19361 4.19911 4.20448 4.21033 4.21798 4.22189 4.22626 4.23291 4.24367 4.25472 4.25975 4.26673 4.26865 4.28191 4.28825 4.29218 4.30214 4.30491 4.30991 4.31786 4.32168 4.32862 4.33496 4.34455 4.34952 4.35887 4.36160 4.36877 4.36929 4.37217 4.38365 4.38580 4.39163 4.39745 4.40138 4.40221 4.40381 4.41473 4.41869 4.42180 4.43244 4.44307 4.45245 4.45619 4.46075 4.46794 4.47240 4.48391 4.48565 4.49606 4.50170 4.50641 4.50726 4.52043 4.52427 4.53769 4.54250 4.55495 4.56581 4.56997 4.58895 4.60108 4.60441 4.61038 4.61652 4.63221 4.65075 4.66041 4.67338 4.67525 4.68597 4.68827 4.70658 4.70786 4.72222 4.73124 4.74325 4.74939 4.75469 4.77494 4.81530 4.82043 4.83063 4.85960 4.86139 4.87939 4.88398 4.90572 4.91025 4.92092 4.93929 4.94696 4.96225 4.99157 4.99904 5.00225 5.00932 5.01765 5.02145 5.03799 5.06539 5.06616 5.07935 5.08628 5.08966 5.10183 5.11256 5.11390 5.13865 5.14453 5.15851 5.17565 5.18608 5.19928 5.20676 5.22427 5.24035 5.24953 5.26240 5.26713 5.28398 5.29749 5.30187 5.31607 5.32796 5.33006 5.34000 5.34523 5.34814 5.35663 5.36627 5.37074 5.39516 5.40101 5.41006 5.43212 5.44564 5.45694 5.48140 5.49134 5.51287 5.52525 5.54260 5.55595 5.56710 5.57133 5.57918 5.59361 5.59601 5.60075 5.62310 5.63538 5.67024 5.69495 5.75659 5.76645 5.82100 5.83825 5.87553 5.88683 5.89503 5.91718 5.93481 5.94621 5.95041 5.99028 6.01030 6.03864 6.14772 6.19206 6.20115 6.38337 6.47332 6.60705 6.82555 6.85224 7.04375 9.50538 9.60175 9.61589 11.09902 11.11959 11.15279 11.18140 11.26975 11.31204 20.80170 22.15132 22.39919 22.42462 22.46571 22.48870 22.67232 22.69830 22.70470 22.72204 22.73277 22.74020 22.76038 22.80718 22.83177 22.83990 22.88142 22.92670 22.97213 22.98889 23.04022 23.05450 23.07509 23.11633 23.13827 23.19291 23.25200 23.26857 23.29576 23.47935 23.60121 24.16015 25.65900 25.87317 29.53831 32.84792 32.90551 32.99004 43.97579 97.10865 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 0.065639 -0.632494 -0.617964 0.562376 -0.647249 -0.051447 0.006571 -0.058979 -0.407931 0.191383 0.189519 0.182163 -0.421511 0.185494 0.189324 0.193920 -0.107453 0.198822 -0.138257 0.178848 -0.120910 0.181557 -0.249568 0.189984 0.171751 -0.190322 0.199452 0.194478 -0.168404 0.203055 0.169441 0.168206 -0.265151 0.182231 -0.120122 0.182906 -0.131266 0.178825 -0.117595 0.207065 0.170175 -0.270826 0.198096 0.189460 0.025635 -0.311166 0.189425 -0.289832 0.146945 0.099635 -0.206808 0.159836 -0.132034 0.162987 -0.198245 0.159596 0.106462 -0.243697 0.155793 -0.203533 0.155700 0.064085 -0.231628 0.154746 -0.238892 0.183747 0.071575 0.006378 -0.00000 8.7744 6.7694 6.4635 12.8293 -272.0297 -200.3857 -278.9887 -32.8623 -50.6643 -1.4243 -21.5616 50.0823 -28.5207 -32.8623 -50.6643 -1.4243 214.2689 6.2968 86.2184 -60.6834 124.4711 120.6665 -68.5179 -5.9168 -21.2296 -5.5448 -19196.9346 -5565.2784 -2808.1430 -736.2716 -866.6040 -270.5979 -5.7793 -372.1810 -39.7005 -3940.7457 -4206.9343 -1664.2381 -128.3869 -128.3106 5.5876 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-09-12T00:00:00.000 0 Ru2dd 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2852.0796302 RMSD=5.817e-09 Dipole=3.4520957,2.6632939,2.5429544 Quadrupole=-16.0305523,37.2349806,-21.2044282,-24.4323398,-37.6676719,-1.0589578 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