Gaussian 16 11-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RwB97XD Gen SP # wb97xd/gen pseudo=read gfinput pop=nbo 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/1548832.1.llarga3d.q/Gau-25274.inp" -scrdir="/sgetmp/1548832.1.llarga3d.q/" nproc=16 # wb97xd/gen pseudo=read gfinput pop=nbo 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=-58/1,2,3 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 Stoichiometry C31H29Cl2N3ORuS Framework group C1[X(C31H29Cl2N3ORuS)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 (5D, 7F) 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. 68 68 68 1.00e+00 60 T 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 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3.10881 3.11539 3.12321 3.13278 3.15543 3.16120 3.16957 3.18086 3.20137 3.20658 3.24066 3.27376 3.27953 3.28537 3.41288 3.42024 3.44021 3.46150 3.56546 3.66201 3.69699 3.70979 3.73418 46.27837 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 0.302446 -0.663554 -0.659843 0.398056 -0.535875 -0.242820 -0.526425 -0.247661 -0.081968 0.082749 0.092784 0.093235 -0.064599 0.070401 0.091757 0.138154 0.112764 0.118184 -0.032519 0.038809 0.040294 0.040553 -0.018992 0.029647 0.015529 0.244401 0.055011 0.127143 0.262356 0.141462 0.018223 -0.017199 -0.029851 0.025241 0.042273 0.043583 -0.031517 0.041643 0.099985 0.127912 -0.115929 0.188376 0.046112 0.099250 0.040938 -0.068201 0.054565 -0.025320 0.009635 0.023922 -0.052429 0.010545 0.002900 0.025165 -0.052889 0.010864 0.019340 -0.016855 0.012263 -0.021325 0.010329 0.028447 -0.051780 0.007347 -0.030797 0.005027 0.050088 0.048641 -0.00000 6.6689 4.1511 4.8472 9.2304 -267.2924 -216.5333 -276.4204 -24.7481 -37.5605 -1.2316 -13.8770 36.8820 -23.0050 -24.7481 -37.5605 -1.2316 117.7441 -23.5222 61.8955 -68.5659 93.7882 88.6565 -71.5483 -11.3584 -20.1761 -4.7174 -19502.4093 -6002.1496 -2774.0044 -569.4762 -614.2963 -159.4512 -10.1844 -260.7591 -37.6065 -4117.9439 -4154.0297 -1668.8321 -100.7198 -82.8026 20.0681 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN51 IROCA 2026-05-11T00:00:00.000 0 Ru2dd 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2850.0277815 RMSD=4.018e-09 Dipole=2.6237318,1.6331746,1.9070348 Quadrupole=-10.3172326,27.4208791,-17.1036465,-18.3996345,-27.9253366,-0.9156852 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