Gaussian 16 14-Nov-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 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/1447438.1.llarga3d.q/Gau-5497.inp" -scrdir="/sgetmp/1447438.1.llarga3d.q/" nproc=12 #P M062X/gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3 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=1,74=-55,124=31/1,2,3 4//1 5/5=2,38=5/2 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 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. (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 def2SVP 2 3 S 5 1.00 1.0449827566e+04 1.5717365221e+03 3.5712065523e+02 1.0025185935e+02 3.0812727554e+01 1.9708362484e-03 1.4754727977e-02 6.6679112875e-02 1.7228924084e-01 1.5883786100e-01 S 3 1.00 5.1923789434e+01 5.7045760975e+00 2.3508376809e+00 -1.0009298909e-01 6.0841752753e-01 5.4352153355e-01 S 1 1.00 4.4605124672e-01 1.0000000000e+00 S 1 1.00 1.6848856190e-01 1.0000000000e+00 S 1 1.00 5.5344229413e-02 1.0000000000e+00 P 5 1.00 3.0766790569e+02 7.2102015515e+01 2.2532680262e+01 7.8991765444e+00 2.8767268321e+00 -8.7801484118e-03 -6.3563355471e-02 -2.4016428276e-01 -4.7798866557e-01 -3.8515850005e-01 P 1 1.00 7.7459363955e-01 1.0000000000e+00 P 1 1.00 2.1037699698e-01 1.0000000000e+00 P 1 1.00 5.0046271086e-02 1.0000000000e+00 D 1 1.00 6.5000000000e-01 1.0000000000e+00 D 1 1.00 1.2284803390e-01 1.0000000000e+00 1 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.1052690 5.4147450 209.82297100 30.65472600 0.00000000 0.00000000 P - G 2 2 9.7712710 5.0739910 146.33618200 24.12787700 0.00000000 0.00000000 D - G 2 2 7.6714230 4.1365650 67.51589700 9.87010400 0.00000000 0.00000000 F - G 2 2 11.3600000 5.6800000 -28.34061600 -4.94462900 0.00000000 0.00000000 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 16 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 7 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 68 68 68 1.00e+00 60 T Grimme-D3 -0.0081511103 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= 763 763 763 763 763 MxSgAt= 68 MxSgA2= 68. 1 Closed 1 1 1 -2846.05450692537 -2823.50253631393 22.551970611446 -2838.13972002568 -14.637183711759 -2849.25633102462 -11.116610998939 -2849.50034805651 -0.244017031890 -2849.66896539473 -0.168617338213 -2849.68768668256 -0.018721287830 -2849.69014308645 -0.002456403890 -2849.69044646047 -0.000303374019 -2849.69051558128 -0.000069120817 -2849.69052427459 -0.000008693307 -2849.69052628710 -0.000002012515 -2849.69052644782 -0.000000160719 -2849.69052649042 -0.000000042597 -2849.69052649755 -0.000000007127 -2849.69052649880 -0.000000001250 -2849.69052649941 -0.000000000613 -2849.69052649992 -0.000000000506 -2849.69052649987 0.000000000047 -2849.69052649950 0.000000000371 -2849.69052650 20 2.770446367819e+03 -1.783420808339e+04 6.627131682004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 39321600 LenX= 38077700 LenY= 37463828 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. PT15753S 2025-11-14T12:56:22.000 -102.53547 -102.52975 -90.04766 -19.59661 -14.82375 -14.81705 -14.81038 -10.62940 -10.62152 -10.61541 -10.60864 -10.60440 -10.60306 -10.60032 -10.59597 -10.59418 -10.59219 -10.59129 -10.58784 -10.58294 -10.58209 -10.58135 -10.58093 -10.58074 -10.58023 -10.57980 -10.57876 -10.57820 -10.57733 -10.57712 -10.57484 -10.57448 -10.57351 -10.57221 -10.57192 -10.57118 -10.57105 -10.56741 -9.69967 -9.69428 -8.39269 -7.42467 -7.42225 -7.42188 -7.41922 -7.41663 -7.41662 -6.31594 -6.31526 -6.31278 -3.14787 -1.96198 -1.95712 -1.95244 -1.12557 -1.08773 -1.07566 -1.04999 -1.00278 -0.96012 -0.93643 -0.92106 -0.91255 -0.90550 -0.90467 -0.89248 -0.88568 -0.87211 -0.84718 -0.83278 -0.82297 -0.81285 -0.81151 -0.79449 -0.79055 -0.78242 -0.74801 -0.73999 -0.73325 -0.72168 -0.71599 -0.71110 -0.70634 -0.70085 -0.69783 -0.67298 -0.63167 -0.62823 -0.61141 -0.60605 -0.60155 -0.59811 -0.59265 -0.58884 -0.57448 -0.56822 -0.56277 -0.55967 -0.55683 -0.54802 -0.54465 -0.53598 -0.53476 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0.29444 0.29825 0.30154 0.30398 0.30779 0.30969 0.31228 0.31969 0.32159 0.32362 0.32638 0.33271 0.33583 0.33688 0.34333 0.34592 0.34787 0.35133 0.35433 0.35870 0.36125 0.36656 0.36754 0.37314 0.37390 0.38056 0.38266 0.39144 0.39370 0.40011 0.40426 0.40900 0.41246 0.41493 0.41817 0.42574 0.42781 0.43188 0.43239 0.44361 0.44697 0.45099 0.45260 0.46149 0.46673 0.46986 0.47406 0.48034 0.48304 0.48661 0.49043 0.49238 0.49550 0.49921 0.50200 0.50473 0.50781 0.51016 0.51268 0.51470 0.52262 0.52380 0.52862 0.52908 0.53498 0.53720 0.53983 0.54732 0.55093 0.55320 0.55951 0.56388 0.56895 0.57414 0.57887 0.58357 0.58603 0.58808 0.59166 0.60197 0.60525 0.61142 0.61364 0.61681 0.62461 0.62740 0.63493 0.64046 0.64534 0.64778 0.65071 0.65697 0.66113 0.66381 0.66686 0.67429 0.67546 0.67831 0.68221 0.68608 0.68922 0.69128 0.69604 0.69732 0.70020 0.70269 0.70565 0.70693 0.71109 0.71446 0.71940 0.71990 0.72280 0.72624 0.73002 0.73115 0.73383 0.73502 0.73771 0.73928 0.74286 0.74915 0.75138 0.75433 0.75933 0.76138 0.76562 0.76648 0.76998 0.77216 0.77602 0.78222 0.78420 0.78966 0.79020 0.79573 0.79832 0.80078 0.80508 0.80719 0.81056 0.81352 0.81884 0.82232 0.82694 0.82981 0.83527 0.83767 0.83886 0.84201 0.84622 0.85304 0.85923 0.86649 0.87048 0.87121 0.87700 0.88426 0.89083 0.89127 0.89414 0.90201 0.91174 0.91774 0.92637 0.93010 0.93712 0.94057 0.94530 0.95087 0.96104 0.96587 0.97929 0.98067 0.99109 1.00512 1.00710 1.01840 1.02788 1.03237 1.04519 1.05118 1.05931 1.06979 1.07461 1.07842 1.08832 1.09072 1.10363 1.11666 1.11914 1.12118 1.13324 1.14041 1.14763 1.15095 1.15519 1.16203 1.16902 1.17033 1.17538 1.19289 1.19382 1.20153 1.20474 1.20932 1.21355 1.22191 1.22414 1.22649 1.23179 1.23403 1.23909 1.24723 1.25079 1.25623 1.26003 1.26338 1.26952 1.27351 1.27812 1.28139 1.28396 1.28669 1.28973 1.29837 1.29909 1.30068 1.30531 1.31194 1.31398 1.31648 1.32430 1.33004 1.33586 1.33774 1.33950 1.34602 1.35469 1.36077 1.36682 1.36947 1.37431 1.37783 1.38218 1.38474 1.39070 1.39222 1.39846 1.40470 1.41062 1.42207 1.42468 1.43202 1.44153 1.44646 1.46038 1.46950 1.47737 1.49692 1.51695 1.52346 1.52721 1.53123 1.54205 1.54650 1.55713 1.57013 1.58041 1.58181 1.59835 1.61404 1.62068 1.62752 1.64057 1.65927 1.66619 1.67292 1.68480 1.68699 1.69309 1.69614 1.69823 1.70342 1.71087 1.71921 1.72102 1.72491 1.73172 1.73472 1.73776 1.74559 1.74820 1.75137 1.75537 1.75996 1.76296 1.76544 1.77075 1.77786 1.77883 1.78015 1.78351 1.78902 1.79004 1.79188 1.79567 1.79900 1.80116 1.80392 1.80706 1.80963 1.81217 1.81475 1.82043 1.82385 1.83050 1.83207 1.83585 1.83807 1.84219 1.84921 1.85529 1.86279 1.86553 1.87567 1.88043 1.88706 1.89502 1.90053 1.90232 1.90924 1.92360 1.92663 1.92889 1.94233 1.94668 1.95412 1.95635 1.96155 1.96393 1.96942 1.97381 1.98058 1.98725 1.99291 1.99555 2.00054 2.00329 2.00725 2.01061 2.01561 2.01617 2.02184 2.02443 2.03052 2.03178 2.03597 2.04111 2.04868 2.05105 2.05850 2.06737 2.06934 2.07381 2.08129 2.08703 2.08955 2.09122 2.09921 2.10534 2.11414 2.11624 2.12659 2.12908 2.13690 2.14010 2.14775 2.15210 2.15692 2.15862 2.16613 2.16975 2.17258 2.17447 2.18855 2.19631 2.20089 2.20578 2.21195 2.21879 2.22174 2.23255 2.23971 2.24163 2.24761 2.25352 2.26388 2.27720 2.28378 2.28844 2.29074 2.30936 2.31770 2.32266 2.32897 2.33221 2.33672 2.35285 2.35878 2.36600 2.37499 2.38644 2.39369 2.39723 2.40323 2.41438 2.41741 2.42223 2.42592 2.42850 2.43862 2.44083 2.44505 2.45406 2.45744 2.46115 2.47164 2.47880 2.48546 2.50521 2.51785 2.52341 2.52929 2.53559 2.53830 2.54261 2.57110 2.58596 2.59876 2.60423 2.61790 2.62161 2.62519 2.63149 2.63748 2.65071 2.65628 2.66494 2.67060 2.69005 2.69570 2.70258 2.70619 2.71940 2.72700 2.72798 2.73676 2.73891 2.74627 2.75058 2.75413 2.75809 2.76885 2.77749 2.78021 2.78479 2.79167 2.79627 2.80144 2.80751 2.81824 2.81889 2.83299 2.85508 2.86654 2.88161 2.88267 2.90728 2.91488 2.91836 2.92174 2.93154 2.93799 2.94976 2.96301 2.96955 2.97581 2.98428 2.99482 3.00133 3.00253 3.01883 3.03365 3.03892 3.04697 3.05683 3.07854 3.08548 3.09468 3.10779 3.12952 3.13201 3.16117 3.19100 3.19658 3.20212 3.33441 3.34137 3.37384 3.39999 3.47615 3.56691 3.61158 3.62455 3.63940 45.73915 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 0.335521 -0.680086 -0.666727 0.403926 -0.542378 -0.271843 -0.536812 -0.280176 -0.100046 0.090500 0.106347 0.105535 -0.080741 0.077917 0.102644 0.149820 0.098380 0.125181 -0.013002 0.037924 0.032409 0.040263 -0.000109 0.029378 0.008675 0.219383 0.061353 0.138857 0.235933 0.153185 0.027540 -0.024726 -0.009836 0.025382 0.034140 0.043518 -0.013155 0.040777 0.087816 0.136808 -0.099628 0.137675 0.062751 0.118422 0.047945 -0.068605 0.053654 -0.021811 0.009996 0.030444 -0.051422 0.011972 0.003686 0.025246 -0.052661 0.012270 0.022652 -0.014774 0.013404 -0.018216 0.011488 0.033391 -0.050207 0.008472 -0.027663 0.003982 0.036259 0.031806 -0.00000 6.7264 4.1603 5.0537 9.3857 -267.8564 -216.8096 -278.2677 -25.1286 -38.4527 -1.3725 -13.5451 37.5016 -23.9565 -25.1286 -38.4527 -1.3725 125.3205 -23.1136 64.4265 -68.3689 95.0331 90.0233 -73.1310 -11.9795 -20.5121 -5.2763 -19537.2403 -6009.8143 -2791.7426 -584.1311 -629.8379 -164.2075 -10.6215 -268.9576 -39.2248 -4123.2190 -4183.4603 -1679.6409 -103.7660 -86.0590 20.7971 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN52 IROCA 2025-11-14T00:00:00.000 0 Ru2dd 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2849.6905265 RMSD=3.696e-09 Dipole=2.646377,1.6367707,1.9882753 Quadrupole=-10.0704592,27.8815177,-17.8110584,-18.6824781,-28.5886128,-1.0204465 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