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:-2.402,-.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/1432510.1.llarga3d.q/Gau-60719.inp" -scrdir="/sgetmp/1432510.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/cis_mer-2b/down/i_wbp97xd_TZVPD_Cl_SMD_ethanol/R 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 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= 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) -0.2214997178 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 -2848.45396309883 -2837.95913513220 10.494827966631 -2843.47403722875 -5.514902096551 -2852.31550704912 -8.841469820376 -2852.32182688078 -0.006319831662 -2850.29416092232 2.027665958467 -2852.76417644494 -2.470015522626 -2852.82172918145 -0.057552736509 -2852.82429509689 -0.002565915434 -2852.82572083019 -0.001425733300 -2852.82581754636 -0.000096716176 -2852.82585470919 -0.000037162828 -2852.82585656471 -0.000001855520 -2852.82585680821 -0.000000243499 -2852.82585684112 -0.000000032911 -2852.82585684520 -0.000000004075 -2852.82585684556 -0.000000000367 -2852.82585684574 -0.000000000178 -2852.82585685 18 2.781551307932e+03 -1.785227890540e+04 6.631181785885e+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. PT37126.900S 2025-09-17T17:07:39.000 -101.43567 -101.43496 -88.98069 -19.09786 -14.37479 -14.35999 -14.35982 -10.23150 -10.23038 -10.21763 -10.21721 -10.21114 -10.20889 -10.19869 -10.19769 -10.19615 -10.19371 -10.19248 -10.19139 -10.19137 -10.19111 -10.19086 -10.19063 -10.18988 -10.18897 -10.18893 -10.18892 -10.18804 -10.18757 -10.18088 -10.18011 -10.18004 -10.17951 -10.17926 -10.17918 -10.17908 -10.17871 -10.17745 -9.36879 -9.36777 -8.04040 -7.12667 -7.12582 -7.12358 -7.12350 -7.12268 -7.12230 -6.00293 -6.00225 -5.99844 -2.99533 -1.84290 -1.83732 -1.83410 -1.01988 -0.97794 -0.96853 -0.94380 -0.89609 -0.85553 -0.83380 -0.81378 -0.81212 -0.80440 -0.80246 -0.79337 -0.78572 -0.77350 -0.75136 -0.73839 -0.73253 -0.72669 -0.72479 -0.71661 -0.71102 -0.69746 -0.65628 -0.64618 -0.64589 -0.63247 -0.62811 -0.62247 -0.61695 -0.61418 -0.61063 -0.58621 -0.54732 -0.53947 -0.52345 -0.52203 -0.51906 -0.51432 -0.50974 -0.50697 -0.49287 -0.48634 -0.48105 -0.47698 -0.47528 -0.46594 -0.46481 -0.45746 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0.19032 0.19137 0.19297 0.19699 0.20014 0.20463 0.20686 0.20815 0.21072 0.21266 0.21669 0.21850 0.21967 0.22555 0.22645 0.23039 0.23105 0.23170 0.23341 0.23895 0.24062 0.24169 0.24433 0.24494 0.24655 0.24796 0.25194 0.25453 0.25660 0.26135 0.26453 0.26789 0.26869 0.27006 0.27114 0.27209 0.27253 0.27448 0.27950 0.28130 0.28269 0.28382 0.28542 0.28923 0.29088 0.29192 0.29351 0.29843 0.29963 0.30103 0.30415 0.30582 0.30749 0.31053 0.31156 0.31339 0.31757 0.31957 0.32538 0.32627 0.33237 0.33358 0.33689 0.33823 0.34115 0.34324 0.34510 0.34894 0.35177 0.35337 0.35396 0.35481 0.36101 0.36370 0.36745 0.36835 0.37192 0.37499 0.37654 0.37773 0.37925 0.38090 0.38550 0.39042 0.39534 0.39586 0.39953 0.40206 0.40491 0.40906 0.41108 0.41199 0.41311 0.41504 0.41893 0.41984 0.42365 0.42369 0.42655 0.42889 0.42916 0.43110 0.43435 0.44055 0.44311 0.44382 0.44685 0.45039 0.45311 0.45709 0.45886 0.46107 0.46414 0.46589 0.46717 0.46905 0.47727 0.47906 0.48154 0.48514 0.48630 0.48854 0.49038 0.49193 0.49282 0.49539 0.49759 0.50049 0.50335 0.50407 0.50643 0.51159 0.51384 0.51797 0.52222 0.52297 0.52690 0.52999 0.53164 0.53280 0.53597 0.53735 0.54110 0.54380 0.54741 0.54977 0.55173 0.55562 0.55981 0.56480 0.56560 0.57243 0.57466 0.57824 0.57970 0.58359 0.58673 0.59343 0.59492 0.59957 0.60009 0.60492 0.60956 0.61283 0.61475 0.61800 0.62201 0.62327 0.62925 0.63218 0.63469 0.63737 0.64069 0.64556 0.64795 0.64984 0.65337 0.65811 0.66068 0.66261 0.66441 0.66896 0.66958 0.67237 0.67389 0.67797 0.67925 0.68404 0.68640 0.68963 0.69196 0.69480 0.69715 0.69904 0.70014 0.70397 0.71168 0.71240 0.71413 0.71729 0.72104 0.72209 0.72569 0.72760 0.72943 0.73222 0.73803 0.74142 0.74582 0.74827 0.74924 0.75097 0.75248 0.75886 0.76073 0.76401 0.76574 0.77029 0.77120 0.77564 0.77943 0.78488 0.78578 0.79213 0.79504 0.79897 0.80128 0.80338 0.80648 0.80927 0.81237 0.81839 0.81896 0.82359 0.82492 0.82585 0.82869 0.83007 0.83566 0.84065 0.84305 0.84711 0.84994 0.85541 0.85651 0.85916 0.86615 0.86802 0.87334 0.87610 0.88124 0.88276 0.88479 0.88791 0.89412 0.89782 0.90034 0.90841 0.90986 0.91214 0.91493 0.92287 0.92791 0.93110 0.93318 0.93645 0.94544 0.94559 0.95087 0.95472 0.95562 0.96353 0.96663 0.97038 0.97386 0.97772 0.98681 0.98749 0.99091 0.99350 0.99905 1.00704 1.01325 1.01439 1.01758 1.01829 1.02508 1.03076 1.03376 1.03561 1.04324 1.05034 1.05705 1.06044 1.06705 1.06924 1.07297 1.08237 1.08459 1.08741 1.09199 1.09766 1.09876 1.10173 1.10486 1.11452 1.11903 1.12082 1.12328 1.12808 1.13467 1.13749 1.14115 1.14711 1.15120 1.15602 1.15717 1.16185 1.16702 1.17029 1.17439 1.18050 1.18671 1.19252 1.20046 1.20134 1.20434 1.20825 1.21254 1.21739 1.22366 1.22861 1.23021 1.23319 1.23761 1.24069 1.24854 1.25324 1.25621 1.26056 1.26762 1.26930 1.27162 1.27979 1.28128 1.28399 1.29175 1.29356 1.29975 1.30531 1.30684 1.31301 1.31820 1.32064 1.32341 1.32722 1.33005 1.33550 1.34070 1.34225 1.34935 1.35120 1.35830 1.36228 1.36797 1.37405 1.37892 1.38374 1.38935 1.39481 1.40011 1.40422 1.40784 1.41514 1.41848 1.42646 1.43110 1.43692 1.44233 1.44443 1.45081 1.45287 1.45484 1.45869 1.46209 1.46511 1.46606 1.47405 1.47897 1.47918 1.48766 1.48894 1.49170 1.49455 1.49996 1.50308 1.50547 1.51284 1.51433 1.51616 1.52216 1.52347 1.52878 1.53553 1.53928 1.54239 1.54640 1.54926 1.55266 1.55594 1.56000 1.56506 1.56677 1.57129 1.57446 1.58034 1.58184 1.58645 1.59291 1.59685 1.60048 1.60453 1.60747 1.61246 1.61628 1.61960 1.62369 1.62637 1.63368 1.63864 1.64181 1.64543 1.64850 1.65349 1.65727 1.66059 1.66592 1.67025 1.67573 1.67735 1.68124 1.68370 1.68525 1.68864 1.68990 1.69118 1.69638 1.70088 1.70198 1.70875 1.71061 1.71134 1.71609 1.71863 1.72138 1.72885 1.73050 1.73833 1.74290 1.74809 1.74848 1.74988 1.75501 1.75775 1.76726 1.76864 1.77614 1.77850 1.78220 1.78702 1.78834 1.79231 1.80026 1.80196 1.80798 1.81208 1.82047 1.82177 1.83319 1.83720 1.84279 1.84876 1.85052 1.85883 1.86381 1.86899 1.87417 1.87901 1.88390 1.88733 1.90086 1.90495 1.90831 1.91183 1.91908 1.92100 1.93053 1.93223 1.93777 1.94425 1.94889 1.94987 1.95604 1.96503 1.96937 1.97489 1.98044 1.98331 1.98904 1.99085 1.99575 2.00022 2.00471 2.00921 2.01526 2.01742 2.02259 2.02478 2.03284 2.03629 2.03793 2.04181 2.04660 2.04752 2.05421 2.05712 2.06865 2.07021 2.07150 2.07428 2.08063 2.08309 2.08657 2.09305 2.09574 2.10366 2.10553 2.10922 2.11186 2.11454 2.11877 2.12202 2.12330 2.12710 2.13261 2.13590 2.13745 2.14244 2.15035 2.15199 2.15686 2.15904 2.16200 2.16444 2.16473 2.17030 2.17453 2.17955 2.18075 2.18422 2.18777 2.18908 2.19217 2.19470 2.19940 2.20605 2.20767 2.20968 2.21957 2.22181 2.22446 2.22793 2.22968 2.23411 2.23862 2.24016 2.24817 2.25010 2.25784 2.26081 2.26467 2.27129 2.27596 2.27841 2.28081 2.29043 2.29165 2.29584 2.29718 2.30338 2.30961 2.31464 2.32104 2.32301 2.33222 2.33718 2.34320 2.34631 2.34854 2.35960 2.36421 2.37137 2.37754 2.38662 2.38766 2.39267 2.39578 2.40090 2.40364 2.40929 2.41072 2.41905 2.43100 2.43485 2.43826 2.43951 2.45154 2.45481 2.45949 2.46545 2.47080 2.47657 2.47866 2.48094 2.48662 2.49501 2.49933 2.50188 2.50439 2.51112 2.52206 2.52717 2.53050 2.53368 2.53836 2.54116 2.54689 2.55236 2.55562 2.55854 2.56648 2.56863 2.57167 2.57753 2.57897 2.58531 2.58827 2.59125 2.59307 2.59540 2.59885 2.60180 2.60535 2.60720 2.60982 2.61161 2.62077 2.62360 2.62983 2.63277 2.63856 2.64010 2.64336 2.64430 2.64931 2.65516 2.65820 2.66330 2.66743 2.67249 2.67878 2.67922 2.68404 2.68655 2.69291 2.69787 2.70263 2.70428 2.70937 2.71140 2.71270 2.71495 2.71761 2.71884 2.72442 2.72683 2.72965 2.73629 2.73692 2.74248 2.74597 2.74857 2.74893 2.75335 2.76225 2.76385 2.76725 2.76919 2.77313 2.78031 2.78543 2.78735 2.78831 2.79275 2.79644 2.79988 2.80496 2.80752 2.80935 2.81057 2.81716 2.81954 2.82141 2.82445 2.82741 2.83090 2.83564 2.83661 2.84942 2.85212 2.85472 2.85760 2.86390 2.86528 2.86960 2.87248 2.87751 2.88150 2.88767 2.89007 2.89347 2.89912 2.91042 2.91132 2.91877 2.92370 2.92999 2.93490 2.93871 2.94250 2.94677 2.95116 2.95348 2.95485 2.96459 2.96759 2.97564 2.97793 2.98600 2.98852 2.98868 2.99192 2.99619 3.00096 3.00396 3.00799 3.01039 3.01834 3.02015 3.02484 3.02692 3.03228 3.03550 3.03893 3.04249 3.04419 3.05374 3.05506 3.05965 3.06122 3.06643 3.07145 3.07289 3.07531 3.07990 3.08170 3.08462 3.09446 3.09775 3.10401 3.10816 3.11163 3.11451 3.12269 3.12730 3.13013 3.13367 3.13862 3.14074 3.14347 3.14382 3.14964 3.15270 3.15473 3.16094 3.16212 3.16446 3.16572 3.16894 3.17344 3.17798 3.17892 3.18000 3.18536 3.19231 3.19310 3.19460 3.19751 3.20192 3.20492 3.20700 3.21382 3.21593 3.21835 3.21985 3.22493 3.23506 3.23943 3.24130 3.24262 3.25209 3.25568 3.25846 3.26485 3.26558 3.26663 3.27635 3.27824 3.28293 3.28404 3.28927 3.29561 3.29902 3.30219 3.30689 3.30961 3.31164 3.31594 3.31956 3.32813 3.33140 3.33637 3.33953 3.34205 3.34613 3.35005 3.35589 3.35914 3.36081 3.36444 3.37029 3.37373 3.37564 3.38218 3.38495 3.38850 3.39222 3.39995 3.40635 3.40905 3.41119 3.41465 3.41870 3.42215 3.42521 3.43019 3.43959 3.44355 3.44412 3.44995 3.45152 3.45332 3.45792 3.46313 3.46824 3.47018 3.47358 3.47535 3.47781 3.48468 3.48746 3.49212 3.49485 3.50104 3.50152 3.50367 3.50668 3.51823 3.52018 3.52463 3.53118 3.53366 3.53934 3.54728 3.54914 3.55066 3.55837 3.56303 3.57303 3.57455 3.57604 3.58085 3.58927 3.59081 3.59705 3.59800 3.60065 3.60605 3.60827 3.61336 3.62224 3.62655 3.62952 3.63598 3.63922 3.64392 3.64503 3.65146 3.65734 3.65913 3.66634 3.66946 3.67727 3.68237 3.68543 3.69785 3.70391 3.70989 3.71896 3.72278 3.73474 3.73639 3.74395 3.74501 3.75041 3.75569 3.76180 3.76669 3.77970 3.78985 3.79559 3.80097 3.80330 3.81480 3.82753 3.82857 3.83289 3.84135 3.85333 3.85755 3.87023 3.87551 3.87841 3.89115 3.89526 3.89960 3.90100 3.90756 3.91740 3.92131 3.92686 3.93460 3.94054 3.95150 3.96526 3.96967 3.98382 3.98859 4.00937 4.01127 4.01621 4.01957 4.02559 4.03703 4.04451 4.04732 4.05455 4.05974 4.06426 4.08266 4.09206 4.09783 4.10094 4.10416 4.11004 4.11497 4.11943 4.12969 4.13262 4.13727 4.14290 4.15422 4.16567 4.17014 4.17734 4.18172 4.19306 4.19877 4.20246 4.21258 4.21627 4.22012 4.22375 4.23217 4.23795 4.24374 4.25500 4.26085 4.26657 4.26900 4.27364 4.27887 4.27971 4.29306 4.29647 4.30276 4.30816 4.31154 4.31396 4.31501 4.32535 4.32819 4.33385 4.34361 4.35328 4.36379 4.36803 4.37166 4.37876 4.38184 4.39430 4.39603 4.40621 4.41152 4.41721 4.41817 4.42959 4.43354 4.44647 4.45189 4.46632 4.47629 4.48072 4.49769 4.50937 4.51454 4.51929 4.52383 4.54108 4.55906 4.57020 4.58282 4.58563 4.59531 4.59908 4.61696 4.62188 4.63320 4.63934 4.65315 4.65878 4.66324 4.68469 4.72410 4.72719 4.73789 4.76755 4.76970 4.78795 4.79249 4.81528 4.81840 4.82910 4.84726 4.85387 4.87023 4.90129 4.90490 4.91178 4.91733 4.92571 4.92882 4.94546 4.97073 4.97475 4.98588 4.99214 4.99771 5.01039 5.01920 5.02111 5.04636 5.05234 5.06603 5.08183 5.09393 5.10944 5.11520 5.13312 5.14906 5.15919 5.17025 5.17360 5.19259 5.20492 5.21022 5.22460 5.23740 5.24003 5.24984 5.25507 5.25603 5.26646 5.27728 5.28236 5.30319 5.31014 5.31961 5.34054 5.35247 5.36735 5.38799 5.39663 5.41963 5.43288 5.45245 5.46155 5.47363 5.47458 5.48514 5.49949 5.50339 5.50879 5.53119 5.54183 5.57819 5.60121 5.66332 5.67294 5.72641 5.74331 5.78386 5.79387 5.80131 5.82446 5.84115 5.84822 5.85686 5.89118 5.91849 5.94706 6.05485 6.10180 6.11071 6.29030 6.37245 6.50566 6.72560 6.75188 6.94308 9.38856 9.48711 9.50071 10.97029 10.99053 11.02382 11.05224 11.14088 11.18257 20.69596 22.02707 22.27189 22.29766 22.34065 22.36360 22.54597 22.57260 22.57897 22.59655 22.60744 22.61452 22.63488 22.68112 22.70570 22.71374 22.75530 22.80127 22.84641 22.86338 22.91470 22.92909 22.94920 22.99100 23.01362 23.06830 23.12726 23.14389 23.17110 23.35463 23.47599 24.03483 25.54554 25.75905 29.09631 32.72030 32.77790 32.86260 43.84118 95.51782 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 0.061315 -0.607113 -0.592532 0.581808 -0.651170 -0.065265 -0.080562 -0.062569 -0.374770 0.171464 0.170716 0.168768 -0.387699 0.166213 0.172802 0.178741 -0.106160 0.181274 -0.126560 0.162565 -0.113581 0.165482 -0.212817 0.167892 0.188849 -0.128967 0.180096 0.174880 -0.119947 0.188287 0.148859 0.193158 -0.247112 0.163092 -0.108655 0.166788 -0.121187 0.162626 -0.112066 0.186912 0.160868 -0.240639 0.171840 0.202036 -0.000854 -0.271940 0.192504 -0.264045 0.134459 0.112601 -0.194996 0.146690 -0.135678 0.147990 -0.187518 0.146571 0.119344 -0.225994 0.141933 -0.203339 0.142131 0.095725 -0.217188 0.141826 -0.212979 0.167396 0.035576 0.011826 -0.00000 8.6822 6.6630 6.2515 12.6039 -276.9391 -206.7264 -280.9702 -31.4877 -49.0256 -1.2498 -22.0605 48.1522 -26.0917 -31.4877 -49.0256 -1.2498 192.4101 3.4062 82.1230 -62.0684 121.1122 117.9635 -66.4384 -5.0751 -20.2913 -4.2235 -19653.0436 -5760.2816 -2851.5825 -694.6429 -827.6864 -245.7778 -8.2105 -355.5234 -37.3504 -4053.1519 -4237.2462 -1686.4313 -120.4988 -120.2503 7.4360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GATCHAN82 IROCA 2025-09-17T00:00:00.000 0 Ru2dd 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2852.8258568 RMSD=3.561e-09 Dipole=3.4158575,2.6214269,2.4595462 Quadrupole=-16.40145,35.7999671,-19.3985171,-23.4103336,-36.4493387,-0.9291754 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