Gaussian 16 23-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 EmpiricalDispersion=GD3 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:2.4053,-.2548,-.2797;4.6701,-.9831,-.8863;1.9453,-.1518,-2.6681;3.1249,-.4692,1.8601;2.2202,-.1816,3.0537;1.4925,-2.0987,-.2336;.4272,.3935,.2497;2.7325,1.7804,-.2974;3.7813,-2.1321,2.1611;4.1897,-2.1481,3.18;4.5287,-2.3515,1.3879;2.9238,-2.8115,2.0801;4.6155,.5221,2.1468;4.9636,.314,3.167;4.3011,1.5689,2.0531;5.3511,.2649,1.3738;1.9084,-3.2155,-.8503;2.8762,-3.1369,-1.3501;1.146,-4.3828,-.8362;1.5168,-5.2753,-1.3424;-.0829,-4.3785,-.176;-.7032,-5.2771,-.1478;-.5224,-3.1996,.4349;-1.4916,-3.149,.9327;.2853,-2.0655,.3887;-.089,-.7532,1.0468;-1.1771,-.6929,1.1997;.3981,-.7055,2.0332;.7105,1.6213,1.0441;1.1295,1.295,2.0082;-.2012,2.2002,1.2514;1.7332,2.4673,.318;1.695,3.8582,.2771;.8812,4.3902,.7731;2.7024,4.5515,-.4038;2.6891,5.6428,-.4443;3.7083,3.8279,-1.0433;4.5022,4.3283,-1.5998;3.6866,2.4348,-.9757;4.4302,1.7995,-1.4616;-1.8388,1.1889,-.6093;-.4482,.7013,-.938;.0882,1.4549,-1.5247;-.449,-.1928,-1.5666;-2.9554,.3171,-.5256;-2.8755,-1.0856,-.8438;-1.9331,-1.4953,-1.2016;-3.9542,-1.9118,-.73;-3.8609,-2.9701,-.9876;-5.2314,-1.4237,-.2922;-6.3517,-2.2619,-.1561;-6.2486,-3.3265,-.3804;-7.5809,-1.7464,.2553;-8.4418,-2.4112,.357;-7.7194,-.3862,.5334;-8.6855,.0135,.8514;-6.6273,.4904,.4073;-6.7431,1.8978,.6758;-7.7147,2.2885,.9884;-5.6734,2.7315,.54;-5.7751,3.8011,.7398;-4.3873,2.2349,.1336;-3.2776,3.0803,-.0278;-3.3961,4.1542,.1361;-2.0404,2.5619,-.395;-1.198,3.2431,-.5348;-4.2318,.8392,-.1323;-5.3602,-.0299,-.0052; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1433809.1.mitjana.q/Gau-10987.inp" -scrdir="/sgetmp/1433809.1.mitjana.q/" chk=/users/iroca/tfm/complexes/cis_mer-2b/up/i_WP97XD_TZVPD_Cl_SMD/Ru2du_M062X_ nproc=16 mem=30Gb #P M062X/Gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3 SCRF= 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 Ru2du 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 102 35 35 32 16 14 14 14 12 1 1 1 12 1 1 1 12 1 12 1 12 1 12 1 12 12 1 1 12 1 1 12 12 1 12 1 12 1 12 1 12 12 1 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 12 101.9037000 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 0 3 3 0 0 2 2 2 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 0 1 1 0 1 1 0 0 1 0 1 0 1 0 1 0 0 1 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 0 1 0 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt (5D, 7F) 9 13 17 19 21 23 25 26 29 32 33 35 37 39 41 42 45 46 48 50 51 53 55 57 58 60 62 63 65 67 68 10 11 12 14 15 16 18 20 22 24 27 28 30 31 34 36 38 40 43 44 47 49 52 54 56 59 61 64 66 6 7 8 5 4 1 def2TZVP 2 3 S 7 1.00 6.9507990945e+04 1.0426156880e+04 2.3732334061e+03 6.7156420071e+02 2.1841999790e+02 7.7572249714e+01 2.8888815277e+01 5.4314897497e-04 4.1990463961e-03 2.1592141679e-02 8.4598850094e-02 2.4757249724e-01 4.7016930228e-01 3.7436370716e-01 S 3 1.00 1.2710527185e+02 3.9339582961e+01 7.6740679989e+00 2.5182166603e-02 1.0786112456e-01 -2.7408821574e-01 S 2 1.00 3.8745627630e+00 1.8385832573e+00 1.3213875014e+00 6.8636955368e-01 S 1 1.00 5.0229057542e-01 1.0000000000e+00 S 1 1.00 1.7962723420e-01 1.0000000000e+00 S 1 1.00 6.1133095854e-02 1.0000000000e+00 P 5 1.00 6.6650423284e+02 1.5764241690e+02 5.0262520978e+01 1.8536078105e+01 7.2940532777e+00 2.3632663836e-03 1.8879300374e-02 8.7206341273e-02 2.5285612970e-01 4.3507154820e-01 P 1 1.00 2.9433248995e+00 3.5026513165e-01 P 1 1.00 1.0404970818e+00 1.0000000000e+00 P 1 1.00 3.8456415080e-01 1.0000000000e+00 P 1 1.00 1.3069642732e-01 1.0000000000e+00 P 1 1.00 3.5381580722e-02 1.0000000000e+00 D 2 1.00 4.6100000000e+00 1.0110000000e+00 2.0000000000e-01 1.0000000000e+00 D 1 1.00 3.3900000000e-01 1.0000000000e+00 D 1 1.00 9.9601358790e-02 1.0000000000e+00 F 1 1.00 7.0600000000e-01 1.0000000000e+00 1 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.1052690 5.4147450 209.82297100 30.65472600 0.00000000 0.00000000 P - G 2 2 9.7712710 5.0739910 146.33618200 24.12787700 0.00000000 0.00000000 D - G 2 2 7.6714230 4.1365650 67.51589700 9.87010400 0.00000000 0.00000000 F - G 2 2 11.3600000 5.6800000 -28.34061600 -4.94462900 0.00000000 0.00000000 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 16 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 7 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 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 -0.0078813411 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 C31H29Cl2N3ORuS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634.3922000000001 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4053,-.2548,-.2797;4.6701,-.9831,-.8863;1.9453,-.1518,-2.6681;3.1249,-.4692,1.8601;2.2202,-.1816,3.0537;1.4925,-2.0987,-.2336;.4272,.3935,.2497;2.7325,1.7804,-.2973;3.7813,-2.1321,2.1611;4.1897,-2.1481,3.18;4.5287,-2.3515,1.3879;2.9238,-2.8115,2.0801;4.6155,.5221,2.1468;4.9636,.314,3.167;4.3011,1.5689,2.0531;5.3511,.2649,1.3738;1.9084,-3.2155,-.8503;2.8762,-3.1369,-1.3501;1.146,-4.3828,-.8362;1.5167,-5.2753,-1.3424;-.0829,-4.3785,-.176;-.7032,-5.2771,-.1478;-.5224,-3.1996,.4349;-1.4916,-3.149,.9327;.2853,-2.0655,.3887;-.089,-.7532,1.0468;-1.1771,-.6929,1.1997;.3981,-.7055,2.0332;.7105,1.6212,1.0441;1.1295,1.295,2.0082;-.2012,2.2002,1.2514;1.7332,2.4673,.318;1.695,3.8582,.2771;.8812,4.3902,.7731;2.7024,4.5515,-.4038;2.6891,5.6428,-.4443;3.7082,3.8279,-1.0433;4.5022,4.3283,-1.5998;3.6866,2.4348,-.9757;4.4302,1.7995,-1.4616;-1.8388,1.1889,-.6093;-.4482,.7013,-.938;.0882,1.4549,-1.5247;-.449,-.1928,-1.5666;-2.9554,.3171,-.5256;-2.8755,-1.0856,-.8438;-1.9331,-1.4953,-1.2016;-3.9542,-1.9118,-.73;-3.8609,-2.9701,-.9876;-5.2314,-1.4237,-.2922;-6.3516,-2.2619,-.1561;-6.2486,-3.3265,-.3804;-7.5809,-1.7464,.2553;-8.4418,-2.4112,.357;-7.7194,-.3862,.5334;-8.6855,.0135,.8514;-6.6273,.4904,.4073;-6.7431,1.8978,.6758;-7.7147,2.2886,.9884;-5.6734,2.7315,.54;-5.7751,3.8011,.7398;-4.3873,2.2349,.1336;-3.2777,3.0803,-.0278;-3.3961,4.1542,.1361;-2.0404,2.5619,-.395;-1.198,3.2431,-.5348;-4.2318,.8392,-.1323;-5.3602,-.0299,-.0052; 0.1457204 0.0536396 0.0451651 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1567 1567 1567 1567 1567 MxSgAt= 68 MxSgA2= 68. 1 Closed 1 1 1 -2847.91835449700 -2843.08085451923 4.837499977779 -2850.83549765779 -7.754643138569 -2851.59943119557 -0.763933537772 -2851.77058360296 -0.171152407398 -2851.79911061628 -0.028527013312 -2851.80095119164 -0.001840575362 -2851.80148289611 -0.000531704472 -2851.80154645176 -0.000063555646 -2851.80155660597 -0.000010154215 -2851.80155879065 -0.000002184674 -2851.80155901899 -0.000000228345 -2851.80155904692 -0.000000027931 -2851.80155905599 -0.000000009071 -2851.80155906023 -0.000000004235 -2851.80155906120 -0.000000000975 -2851.80155906218 -0.000000000977 -2851.80155906191 0.000000000266 -2851.80155906 18 2.781419907487e+03 -1.778074220630e+04 6.595579241706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4021203776 LenY= 4018558274 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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0.22015 0.22573 0.22632 0.23142 0.23362 0.23695 0.23911 0.24107 0.24434 0.24904 0.25252 0.25336 0.25527 0.25879 0.26127 0.26233 0.26701 0.26999 0.27263 0.27413 0.27983 0.28099 0.28243 0.28373 0.28519 0.28734 0.28943 0.29145 0.29252 0.29635 0.29649 0.29899 0.30167 0.30359 0.30508 0.30719 0.30974 0.31214 0.31369 0.31547 0.31600 0.32096 0.32212 0.32308 0.32473 0.32788 0.32982 0.33312 0.33580 0.33829 0.34019 0.34198 0.34486 0.34820 0.35049 0.35656 0.35731 0.35964 0.36172 0.36517 0.36678 0.36875 0.37291 0.37721 0.38017 0.38098 0.38185 0.38359 0.38674 0.38874 0.39170 0.39577 0.39785 0.39980 0.40403 0.40474 0.40988 0.41171 0.41495 0.41573 0.41855 0.42119 0.42565 0.42728 0.42970 0.43122 0.43349 0.43710 0.43945 0.44110 0.44582 0.44804 0.45127 0.45167 0.45209 0.45503 0.45836 0.45954 0.46325 0.46539 0.46684 0.47036 0.47182 0.47330 0.47632 0.48016 0.48217 0.48574 0.48812 0.48974 0.49373 0.49703 0.49773 0.50154 0.50260 0.50881 0.51170 0.51590 0.51841 0.51955 0.52351 0.52541 0.52795 0.52895 0.53285 0.53567 0.53598 0.53995 0.54044 0.54274 0.54725 0.54862 0.55093 0.55254 0.55470 0.55694 0.55984 0.56524 0.56855 0.57022 0.57143 0.57605 0.58018 0.58490 0.58600 0.58797 0.59345 0.59628 0.60036 0.60078 0.60520 0.60914 0.61424 0.61673 0.62402 0.62634 0.62687 0.63084 0.63598 0.63684 0.64419 0.64850 0.64927 0.65068 0.65454 0.65652 0.65909 0.66023 0.66741 0.67177 0.67277 0.67415 0.67622 0.68200 0.68368 0.68711 0.69239 0.69352 0.69579 0.69871 0.70262 0.70598 0.70806 0.71312 0.71586 0.71824 0.72092 0.72228 0.72462 0.72867 0.73325 0.73358 0.73505 0.73775 0.74048 0.74243 0.74376 0.74737 0.74972 0.75121 0.75425 0.75714 0.76117 0.76554 0.76838 0.77321 0.77472 0.77788 0.78000 0.78464 0.78714 0.79042 0.79330 0.79391 0.79657 0.80277 0.80731 0.80805 0.81140 0.81538 0.81916 0.82012 0.82263 0.82591 0.83180 0.83653 0.83760 0.84046 0.84137 0.84750 0.85115 0.85146 0.85354 0.85513 0.86294 0.86641 0.86871 0.87265 0.87523 0.87822 0.88344 0.88651 0.88851 0.89244 0.89737 0.89904 0.90934 0.91274 0.91509 0.92044 0.92169 0.92436 0.92640 0.92845 0.93000 0.93645 0.93799 0.94461 0.94702 0.95212 0.95509 0.95811 0.96295 0.96810 0.97053 0.97989 0.98198 0.98743 0.98993 0.99224 0.99603 1.00246 1.00583 1.00763 1.01070 1.01684 1.01939 1.02367 1.02798 1.03557 1.03936 1.04440 1.04748 1.05183 1.05443 1.05790 1.05881 1.06518 1.06987 1.07636 1.07822 1.08337 1.09032 1.09628 1.10186 1.10316 1.11469 1.11689 1.11715 1.12124 1.12636 1.13022 1.13305 1.13422 1.14127 1.15040 1.15342 1.15739 1.16238 1.16500 1.17108 1.17507 1.17822 1.18027 1.18756 1.19013 1.19448 1.19962 1.20268 1.20885 1.21258 1.21903 1.22329 1.23057 1.23628 1.24586 1.24754 1.24925 1.25292 1.26015 1.26385 1.26801 1.27274 1.27389 1.27856 1.28385 1.28925 1.29271 1.29815 1.29862 1.30194 1.30903 1.31006 1.31848 1.32589 1.32708 1.33102 1.33181 1.33626 1.34209 1.34487 1.34785 1.34919 1.35528 1.35870 1.36600 1.37508 1.37862 1.38145 1.38557 1.38769 1.39287 1.39949 1.40561 1.40710 1.40935 1.41586 1.42139 1.43120 1.43760 1.44499 1.45313 1.45842 1.46692 1.46933 1.47318 1.47948 1.48099 1.48765 1.48984 1.49154 1.49626 1.49850 1.50494 1.50961 1.51267 1.51805 1.51838 1.52200 1.53073 1.53381 1.53658 1.53852 1.54264 1.54354 1.55234 1.55734 1.55965 1.56437 1.56791 1.56827 1.57641 1.57724 1.58240 1.58448 1.58802 1.59033 1.59160 1.59752 1.60223 1.60542 1.60817 1.61107 1.61529 1.62280 1.62437 1.62680 1.63098 1.63743 1.64055 1.64155 1.64729 1.65144 1.65669 1.66102 1.66690 1.67078 1.67355 1.67692 1.68296 1.68600 1.68820 1.69227 1.69911 1.70257 1.70375 1.70720 1.71081 1.71738 1.72056 1.72341 1.72590 1.73317 1.73601 1.73703 1.73878 1.74513 1.74670 1.74962 1.75617 1.75796 1.75950 1.76398 1.76496 1.76996 1.77354 1.77870 1.78223 1.78268 1.78665 1.78773 1.79172 1.79438 1.80392 1.80882 1.81186 1.81545 1.81706 1.81995 1.82272 1.82754 1.83868 1.83920 1.84541 1.84740 1.85424 1.85871 1.86205 1.86738 1.87345 1.88113 1.88988 1.89590 1.89873 1.90369 1.90500 1.91257 1.91551 1.91733 1.93009 1.93347 1.93893 1.94498 1.94818 1.95020 1.96321 1.96839 1.97551 1.97792 1.98472 1.98770 1.99525 1.99837 2.00388 2.00561 2.01663 2.01883 2.02135 2.02830 2.03286 2.03633 2.03773 2.04091 2.04618 2.04750 2.05545 2.05884 2.06263 2.06575 2.07441 2.07535 2.08123 2.08661 2.09508 2.09657 2.09933 2.10831 2.11285 2.11524 2.12174 2.12466 2.12853 2.13259 2.13473 2.13559 2.14161 2.14258 2.15094 2.15354 2.15559 2.16469 2.16993 2.17023 2.17076 2.17307 2.17406 2.18190 2.18398 2.18540 2.18779 2.19398 2.19482 2.19650 2.19807 2.20154 2.20748 2.21191 2.21454 2.21881 2.22106 2.22525 2.22665 2.22918 2.23010 2.23399 2.23841 2.24138 2.24491 2.24649 2.24834 2.25373 2.25606 2.26059 2.26331 2.27289 2.27354 2.27947 2.28435 2.28952 2.29149 2.29528 2.29571 2.30170 2.30528 2.31057 2.31820 2.32338 2.32613 2.32956 2.33216 2.34245 2.34787 2.34948 2.35760 2.36334 2.37004 2.37745 2.38148 2.38808 2.39115 2.39422 2.40022 2.40165 2.40398 2.41690 2.42104 2.42543 2.43156 2.43619 2.44194 2.44762 2.44959 2.45691 2.46441 2.46713 2.47205 2.47655 2.48276 2.48320 2.48591 2.49252 2.49350 2.49990 2.50673 2.51651 2.52595 2.52874 2.53482 2.53793 2.54169 2.54371 2.54857 2.55437 2.56043 2.56411 2.56995 2.57111 2.57758 2.58035 2.58737 2.58795 2.59071 2.59445 2.60175 2.60503 2.60970 2.61035 2.61758 2.62007 2.62484 2.62819 2.62984 2.63452 2.63613 2.64167 2.64597 2.64739 2.65050 2.65140 2.65550 2.65804 2.66180 2.66626 2.66943 2.67134 2.67743 2.67983 2.68264 2.68665 2.69288 2.69543 2.70059 2.70314 2.70760 2.70987 2.71283 2.71850 2.72142 2.72410 2.72495 2.72872 2.72965 2.73257 2.73391 2.74032 2.74898 2.75291 2.75328 2.75701 2.76258 2.76332 2.76926 2.77011 2.77125 2.77477 2.78194 2.78397 2.78756 2.79187 2.79296 2.79958 2.80356 2.80817 2.81006 2.81317 2.81745 2.82329 2.82463 2.83069 2.83147 2.83332 2.83688 2.83942 2.84185 2.84288 2.85053 2.85287 2.85411 2.85872 2.86429 2.86562 2.86767 2.87430 2.87781 2.88296 2.88386 2.89570 2.89930 2.90345 2.90783 2.91292 2.91405 2.91972 2.92547 2.93106 2.94087 2.94280 2.94747 2.95246 2.95672 2.96232 2.96488 2.96772 2.97413 2.97566 2.98111 2.98239 2.98585 2.99516 2.99814 2.99972 3.00181 3.00881 3.01080 3.01363 3.02061 3.02302 3.02709 3.03152 3.03674 3.04238 3.04491 3.04830 3.05073 3.05567 3.06040 3.06211 3.06506 3.06734 3.07381 3.07609 3.07997 3.08199 3.08439 3.09016 3.09495 3.09728 3.10032 3.10665 3.11055 3.11650 3.11798 3.12090 3.12942 3.13232 3.13521 3.13718 3.14129 3.14470 3.15197 3.15313 3.16105 3.16449 3.17022 3.17174 3.17378 3.17504 3.17607 3.18027 3.18175 3.18410 3.18500 3.18725 3.19157 3.19511 3.19880 3.20291 3.20559 3.20887 3.21082 3.21451 3.22119 3.23021 3.23676 3.24033 3.24325 3.24499 3.24787 3.25039 3.25250 3.25615 3.26484 3.26973 3.27015 3.27288 3.27737 3.27856 3.28428 3.28854 3.29133 3.29701 3.29804 3.30560 3.31105 3.31353 3.31648 3.31765 3.31948 3.31994 3.32541 3.33168 3.33678 3.34051 3.34514 3.34710 3.35252 3.35657 3.35953 3.36225 3.36624 3.36999 3.37617 3.38063 3.38918 3.39133 3.39515 3.40049 3.40268 3.40816 3.40923 3.41214 3.41893 3.42223 3.42313 3.42756 3.43120 3.43373 3.43632 3.44283 3.44660 3.45242 3.45791 3.45987 3.46020 3.46852 3.47098 3.47497 3.47600 3.48526 3.48757 3.48996 3.49299 3.49571 3.50069 3.50127 3.50431 3.51123 3.51419 3.51466 3.52242 3.52582 3.52695 3.53667 3.54304 3.54662 3.55226 3.55651 3.56752 3.56849 3.57059 3.57565 3.57883 3.58201 3.58600 3.58821 3.59197 3.59341 3.59984 3.60235 3.60995 3.61295 3.61991 3.62139 3.62847 3.63356 3.63727 3.64010 3.64491 3.65036 3.65809 3.66071 3.66896 3.67222 3.67824 3.68950 3.69202 3.69527 3.70267 3.70749 3.71745 3.72411 3.72706 3.73110 3.73965 3.74532 3.74782 3.75960 3.77560 3.78476 3.78869 3.79292 3.80254 3.80916 3.81406 3.82276 3.82708 3.83074 3.83559 3.84661 3.85297 3.85581 3.86132 3.87492 3.88012 3.88376 3.89331 3.89771 3.90588 3.90867 3.91130 3.92611 3.93056 3.93714 3.94731 3.95501 3.96514 3.98026 3.98511 3.99502 4.00122 4.00563 4.01099 4.01336 4.02964 4.03029 4.03730 4.04280 4.05131 4.05259 4.06356 4.06870 4.07323 4.07766 4.08782 4.09281 4.09982 4.11447 4.11884 4.12450 4.13278 4.13791 4.13898 4.14675 4.15491 4.15864 4.16535 4.17535 4.17665 4.18058 4.18749 4.19238 4.19932 4.20879 4.21635 4.22386 4.22741 4.23286 4.23967 4.24459 4.24541 4.25016 4.25891 4.26377 4.27030 4.27135 4.27929 4.28178 4.28919 4.29546 4.29608 4.30196 4.30893 4.31247 4.32180 4.32607 4.32668 4.33232 4.34957 4.35286 4.35904 4.35936 4.37021 4.37303 4.37702 4.38395 4.39602 4.40121 4.40985 4.41791 4.43129 4.44159 4.45075 4.46774 4.47788 4.48849 4.50424 4.50916 4.51273 4.52717 4.53823 4.54397 4.55506 4.55765 4.56469 4.57424 4.59083 4.59762 4.60134 4.61933 4.62802 4.63007 4.63560 4.68351 4.69569 4.70669 4.72246 4.73129 4.74352 4.75205 4.76863 4.77783 4.79170 4.81402 4.81996 4.82742 4.84825 4.85050 4.85698 4.87226 4.88010 4.88711 4.90168 4.91877 4.92986 4.93894 4.94646 4.95560 4.96323 4.96872 4.98088 4.99215 5.00020 5.00842 5.02924 5.03507 5.04417 5.06830 5.08074 5.09491 5.10874 5.11865 5.13058 5.15094 5.17275 5.18312 5.19179 5.20351 5.20942 5.21185 5.22475 5.23110 5.23487 5.24720 5.25252 5.25597 5.26585 5.27461 5.29819 5.31024 5.31626 5.32981 5.34521 5.36260 5.37248 5.38139 5.40548 5.42816 5.44856 5.45824 5.46445 5.47724 5.48192 5.48946 5.49124 5.51860 5.53522 5.58282 5.59376 5.66879 5.67454 5.69389 5.72711 5.75188 5.75565 5.77184 5.77785 5.79385 5.83189 5.83654 5.88722 5.94383 6.02000 6.02329 6.17554 6.40950 6.44799 6.71330 6.73265 6.89803 9.47367 9.56000 9.56843 11.07928 11.08846 11.12247 11.16389 11.23529 11.26887 20.74837 22.16428 22.35214 22.44159 22.47325 22.48634 22.66548 22.69079 22.69787 22.71286 22.72365 22.72493 22.74722 22.79301 22.82393 22.83501 22.85438 22.91031 22.97510 22.98418 23.02193 23.04148 23.06211 23.09874 23.12580 23.17110 23.22784 23.25272 23.26926 23.46129 23.57758 24.13050 25.78041 25.90185 29.05186 32.87745 32.89944 32.99374 44.01643 96.70171 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 0.556529 -0.696196 -0.675178 0.554667 -0.664671 -0.219817 -0.144392 -0.229782 -0.450917 0.204459 0.209556 0.200606 -0.450709 0.203925 0.200407 0.209706 -0.112031 0.210926 -0.162958 0.194906 -0.125382 0.196937 -0.249786 0.220111 0.260971 -0.395214 0.234519 0.248792 -0.410965 0.252738 0.230612 0.286973 -0.231715 0.204693 -0.131075 0.196856 -0.166866 0.194865 -0.106868 0.210229 0.282079 -0.603265 0.273638 0.274317 0.020689 -0.352715 0.242732 -0.240855 0.183819 0.063967 -0.216137 0.179459 -0.169573 0.184091 -0.210483 0.179613 0.059072 -0.224255 0.179375 -0.231604 0.177537 0.036645 -0.204665 0.180870 -0.258567 0.225865 0.075820 0.033071 -0.00000 -7.3018 2.3831 8.9327 11.7809 -256.5128 -189.9010 -300.4879 21.6862 20.4738 -1.6183 -7.5456 59.0663 -51.5207 21.6862 20.4738 -1.6183 -126.3331 4.0552 39.5262 69.1314 64.1972 175.7566 56.0804 -8.7533 -13.4254 -56.7574 -20060.2505 -5665.2257 -2844.8448 456.4418 50.6114 230.9509 94.6263 157.9452 -37.2833 -4158.4415 -4281.2005 -1627.3136 -82.3970 -110.8599 -15.0248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-09-23T00:00:00.000 0 Ru2du 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2851.8015591 RMSD=6.489e-09 Dipole=-2.8727505,0.9375896,3.5144048 Quadrupole=-5.6099695,43.9143197,-38.3043503,16.1231814,15.2217354,-1.2031505 PG=C01 [X(C31H29Cl2N3O1Ru1S1)] 0 2.405251 -0.254763 -0.279677 0 4.670069 -0.983131 -0.886255 0 1.945329 -0.151838 -2.668063 0 3.124913 -0.46915 1.860096 0 2.220186 -0.181615 3.053682 0 1.492486 -2.098734 -0.233602 0 0.427176 0.393499 0.249676 0 2.732524 1.780355 -0.297348 0 3.781307 -2.132129 2.1611 0 4.189666 -2.148058 3.180008 0 4.528681 -2.351527 1.387869 0 2.923836 -2.811493 2.08009 0 4.615468 0.522085 2.146774 0 4.963609 0.313955 3.166971 0 4.301115 1.568916 2.053139 0 5.351148 0.264894 1.373843 0 1.908373 -3.21553 -0.850308 0 2.876167 -3.136914 -1.350063 0 1.146034 -4.382759 -0.8362 0 1.516749 -5.275299 -1.342435 0 -0.082908 -4.378548 -0.175984 0 -0.703176 -5.277108 -0.147799 0 -0.522394 -3.199573 0.434928 0 -1.49156 -3.148966 0.932748 0 0.285304 -2.065536 0.388704 0 -0.088983 -0.753186 1.046829 0 -1.177064 -0.692893 1.199694 0 0.398094 -0.705494 2.03325 0 0.710519 1.621249 1.044083 0 1.129521 1.294969 2.008189 0 -0.201209 2.200168 1.25143 0 1.733171 2.467285 0.318034 0 1.695042 3.858171 0.27709 0 0.881225 4.39022 0.773137 0 2.702351 4.551522 -0.403802 0 2.689099 5.642829 -0.444295 0 3.708249 3.827945 -1.043287 0 4.502161 4.328296 -1.599761 0 3.686595 2.434789 -0.975666 0 4.430164 1.799521 -1.461634 0 -1.838801 1.188918 -0.609255 0 -0.448159 0.701309 -0.937966 0 0.088248 1.454879 -1.524732 0 -0.448991 -0.192806 -1.566561 0 -2.955364 0.317079 -0.52558 0 -2.875492 -1.0856 -0.843842 0 -1.933116 -1.495347 -1.201609 0 -3.954203 -1.911826 -0.72997 0 -3.860876 -2.970065 -0.987612 0 -5.231426 -1.423711 -0.292169 0 -6.351646 -2.261896 -0.15607 0 -6.248601 -3.32648 -0.380427 0 -7.580894 -1.746354 0.255318 0 -8.441778 -2.411167 0.356999 0 -7.719434 -0.386209 0.533372 0 -8.68549 0.013523 0.851436 0 -6.627332 0.490371 0.40733 0 -6.743133 1.897788 0.67578 0 -7.71467 2.288553 0.98838 0 -5.673438 2.731523 0.540008 0 -5.775075 3.801117 0.739836 0 -4.387328 2.234919 0.133606 0 -3.277654 3.080322 -0.027801 0 -3.396142 4.154165 0.136105 0 -2.040426 2.561937 -0.395006 0 -1.198025 3.243143 -0.534814 0 -4.231824 0.839197 -0.132253 0 -5.360229 -0.029887 -0.005176