NOSYM ADF 2019 2019-11-09 x86_64_linux_intel / openmpi Nov14-2022 11:09:05 Hydrogen (TZ2P) SINGLE POINT DFT PBE0 == Not Default == TZ2P TZ2P TZ2P TZ2P 449.2497999999998 AuxInfo=1/0/N:21,18,22,16,24,20,10;31,28,32,26,34,30,11;12,13,2,4,3,5;14,15,6,8,7,9;1/E:2*(2,3)(4,5);2*(1,2)(3,4,5,6);/CRV:2*2.3,3.3,4.3,5.3,6.3,7-1;2*1.3,2.3,3-1,4.1,5-1,6.1;/rA:41RuOOO1O1OOO1O1NNC3C3C3C3C3HC3HC3CC3HC3HC3HC3HC3CC3HC3HHHHHHH/rB:s1;s1;;;s1;s1;;;s1;s1;s2s4;s3s5s12;s6s8;s7s9s14;s10;s16;s16;s18;s18;s20;s20;s22;s10s22;s24;s11;s26;s26;s28;s28;s30;s30;s32;s11s32;s34;s21;s21;s21;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Restricted Restricted Point Charge Nuclei Frozen Orbital(s) == Not Default == 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Ru ADF 2019 Nov14-2022 11:08:59 1 1 t21.O ADF 2019 Nov14-2022 11:08:58 1 1 Oxygen TZ2P t21.N ADF 2019 Nov14-2022 11:08:56 1 1 Nitrogen TZ2P t21.C ADF 2019 Nov14-2022 11:08:57 1 1 Carbon TZ2P t21.H ADF 2019 Nov14-2022 11:08:55 1 1 Hydrogen TZ2P 1203.20 8.85 1213.16 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -8.697 -8.356 -8.270 -8.046 -8.019 -7.946 -7.889 -7.597 -6.438 -6.108 -5.169 -1.340 -1.181 -1.120 -0.818 -0.710 -0.637 -0.152 0.436 0.549 0.841 A A A A A A A A A A A A A A A A A A A A A 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 Ru O O O O O O O O N N C C C C C H C H C C C H C H C H C H C C C H C H H H H H H H 1.4679 -0.6904 -0.6906 -0.6872 -0.6873 -0.6906 -0.6904 -0.6872 -0.6873 -0.5222 -0.5222 0.6806 0.6808 0.6807 0.6807 0.4408 -0.1592 0.1682 -0.1786 0.1614 0.4442 0.1864 -0.1712 0.4421 -0.1600 0.4408 -0.1592 0.1681 -0.1786 0.1615 0.4443 0.1864 -0.1712 0.4421 -0.1600 -0.1886 -0.1499 -0.1533 -0.1887 -0.1512 -0.1518 8.0032 3.8178 3.8178 3.8182 3.8182 3.8178 3.8178 3.8182 3.8182 3.5312 3.5313 2.9160 2.9159 2.9160 2.9159 3.0298 1.0798 3.1058 1.1013 3.1635 2.9613 3.0963 1.0943 3.0297 1.0804 3.0298 1.0798 3.1058 1.1013 3.1635 2.9613 3.0963 1.0942 3.0298 1.0804 1.1087 1.0668 1.0704 1.1088 1.0682 1.0688 18.1941 4.8076 4.8078 4.8127 4.8127 4.8078 4.8076 4.8127 4.8128 3.9018 3.9018 2.2090 2.2088 2.2088 2.2089 2.4400 0.0743 2.6619 0.0724 2.5834 2.5500 2.6535 0.0721 2.4388 0.0744 2.4400 0.0743 2.6620 0.0724 2.5834 2.5500 2.6534 0.0721 2.4388 0.0744 0.0745 0.0777 0.0774 0.0745 0.0776 0.0775 16.1785 0.0586 0.0586 0.0502 0.0502 0.0586 0.0586 0.0502 0.0502 0.0828 0.0828 0.1826 0.1826 0.1826 0.1826 0.0830 0.0051 0.0592 0.0049 0.0857 0.0423 0.0590 0.0049 0.0830 0.0051 0.0830 0.0051 0.0592 0.0049 0.0857 0.0423 0.0590 0.0049 0.0830 0.0051 0.0053 0.0054 0.0054 0.0053 0.0054 0.0054 0.1563 0.0064 0.0064 0.0061 0.0061 0.0064 0.0064 0.0061 0.0061 0.0064 0.0064 0.0119 0.0119 0.0119 0.0119 0.0064 0.0000 0.0049 0.0000 0.0059 0.0022 0.0049 0.0000 0.0064 0.0000 0.0064 0.0000 0.0049 0.0000 0.0059 0.0022 0.0049 0.0000 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 Ru O O O O O O O O N N C C C C C H C H C C C H C H C H C H C C C H C H H H H H H H 2.294318 -0.673188 -0.672857 -0.496639 -0.496680 -0.672952 -0.673081 -0.496627 -0.496731 -0.382845 -0.382847 0.320090 0.320111 0.320153 0.320076 0.158790 -0.033655 0.063198 -0.036561 0.061976 0.217734 0.063857 -0.035638 0.157305 -0.034060 0.158799 -0.033639 0.063183 -0.036579 0.062000 0.217732 0.063872 -0.035613 0.157284 -0.034066 -0.052905 -0.047271 -0.047928 -0.052926 -0.047535 -0.047655 1.341572 -0.616781 -0.616238 -0.610244 -0.610307 -0.616210 -0.616758 -0.610244 -0.610358 -0.375337 -0.375360 0.527390 0.527321 0.527351 0.527409 0.179080 0.005861 0.049053 0.002906 0.038205 0.161874 0.049919 0.004858 0.176851 0.005015 0.179073 0.005827 0.049011 0.002920 0.038234 0.161865 0.049945 0.004862 0.176824 0.005041 -0.030650 -0.018732 -0.020829 -0.030657 -0.019586 -0.019975 1.455613 -0.627183 -0.644726 -0.650289 -0.639756 -0.626268 -0.643248 -0.640774 -0.640208 -0.271051 -0.269755 0.567717 0.560343 0.549022 0.565072 0.040465 0.119941 -0.164887 0.156964 0.016537 0.171391 -0.156895 0.156299 0.034541 0.124339 0.039851 0.119130 -0.171959 0.164520 0.044315 0.064186 -0.158564 0.154504 0.035792 0.123678 -0.014816 -0.002575 -0.003053 0.006769 0.027071 0.027951 112.08628155 0.73598572 -3.32515829 3.64627086 -0.51895629 -115.73255241 -249.2540 323.3200 -73.0541 -345.9454 -3.6557 -348.5891 -23.522 2.00 55 A 18.67 18.61 7.33 7.31 7.29 7.27 4.72 4.71 4.22 4.20 1.37 1.36 1.31 1.29 1.28 1.27 -1.05 -1.05 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 2 2 S S S S S S S S S S P:x P:x P:x P:x P:x P:x P:x P:x -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -21.259 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 5.519 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 18 24 17 23 20 26 19 25 10 11 22 16 21 27 19 25 21 27 C C C C C C C C N N C C C C C C C C -23.492 2.00 56 A 18.66 18.61 7.26 7.23 7.22 7.20 4.83 4.82 4.26 4.25 1.30 1.29 1.28 1.28 1.23 1.22 -1.04 -1.03 1.02 1.00 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 2 2 1 1 S S S S S S S S S S P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -21.259 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 5.519 -5.048 -5.048 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.67 0.67 24 18 23 17 26 20 25 19 11 10 22 16 25 19 21 27 27 21 23 17 C C C C C C C C N N C C C C C C C C C C -21.949 2.00 57 A 10.10 9.98 9.97 9.85 7.41 7.32 7.31 7.22 6.38 6.30 2.36 2.33 2.33 2.30 1.54 1.52 1.48 1.47 -1.29 -1.28 1.25 1.23 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 S S S S S S S S P:y P:y S S S S S S S S P:y P:y P:y P:y -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -7.353 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 5.519 5.519 -5.048 -5.048 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.67 21 27 16 22 17 23 20 26 10 11 31 35 28 32 29 33 30 34 18 24 18 24 C C C C C C C C N N H H H H H H H H C C C C -21.941 2.00 58 A 10.17 10.05 10.03 9.92 7.42 7.33 7.32 7.23 6.20 6.12 2.32 2.29 2.29 2.27 1.55 1.53 1.49 1.48 1.33 1.32 -1.25 -1.24 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 S S S S S S S S P:y P:y S S S S S S S S P:y P:y P:y P:y -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -7.353 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 5.519 5.519 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.00 0.00 27 21 22 16 23 17 26 20 11 10 35 32 31 28 33 29 34 30 24 18 24 18 C C C C C C C C N N H H H H H H H H C C C C -20.284 2.00 59 A 15.89 15.84 4.58 4.57 4.40 4.39 4.39 4.39 3.79 3.78 2.81 2.80 2.68 2.67 2.35 2.34 -2.15 -2.14 1.77 1.75 1.74 1.74 1.10 1.09 1.07 1.06 1.06 1.06 2 2 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 2 2 S S S S S S S S P:x P:x S S S S S S P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x S S -15.871 -15.871 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -15.871 -15.871 -15.871 -15.871 -21.259 -21.259 5.519 5.519 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -15.871 -15.871 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 2.00 19 25 36 39 38 37 41 40 18 24 17 23 20 26 10 11 18 24 21 22 27 16 23 17 20 26 18 24 C C H H H H H H C C C C C C N N C C C C C C C C C C C C -20.247 2.00 60 A 15.94 15.90 4.60 4.59 4.40 4.40 4.40 4.38 3.90 3.89 2.95 2.94 2.81 2.80 2.33 2.33 -2.12 -2.11 1.70 1.70 1.69 1.68 1.07 1.06 1.04 1.03 2 2 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 S S S S S S S S P:x P:x S S S S S S P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x -15.871 -15.871 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -15.871 -15.871 -15.871 -15.871 -21.259 -21.259 5.519 5.519 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 25 19 39 36 41 40 38 37 24 18 23 17 26 20 11 10 24 18 21 22 27 16 23 17 20 26 C C H H H H H H C C C C C C N N C C C C C C C C C C -18.382 2.00 61 A 10.87 10.80 6.99 6.94 5.93 5.89 5.83 5.79 2.89 2.89 2.88 2.87 2.47 2.44 2.42 2.42 2.28 2.27 2.19 2.17 1.46 1.44 1.41 1.41 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 P:y P:y P:y P:y S S S S S S S S P:x P:x P:x P:x S S S S S S S S -7.353 -7.353 -5.048 -5.048 -15.871 -15.871 -15.871 -15.871 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -15.871 -15.871 -15.871 -15.871 -6.582 -6.582 -6.582 -6.582 1.00 1.00 0.67 0.67 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 10 11 18 24 20 26 17 23 29 30 33 34 21 27 16 22 16 22 21 27 28 32 31 35 N N C C C C C C H H H H C C C C C C C C H H H H -18.364 2.00 62 A 7.70 7.69 7.67 7.65 7.06 7.06 7.03 7.02 2.79 2.79 2.78 2.78 1.99 1.97 1.95 1.95 1.89 1.89 1.88 1.88 1.48 1.47 1.44 1.44 -1.43 1.42 1.41 1.41 1.41 1 1 1 1 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 1 1 1 1 3 1 1 1 1 P:y P:y P:y P:y S S S S S S S S P:y P:y P:y P:y S S S S P:z P:z P:z P:z D:z2 P:y P:y P:y P:y -5.048 -5.048 -5.048 -5.048 -15.871 -15.871 -15.871 -15.871 -27.198 -27.198 -27.198 -27.198 -9.955 -9.955 -9.955 -9.955 -27.198 -27.198 -27.198 -27.198 -9.955 -9.955 -9.955 -9.955 5.845 -9.955 -9.955 -9.955 -9.955 0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 14 15 13 12 15 14 13 12 7 6 3 2 7 2 6 3 9 8 5 4 6 3 7 2 1 8 5 9 4 C C C C C C C C O O O O O O O O O O O O O O O O Ru O O O O -18.352 2.00 63 A 10.72 10.64 7.00 6.95 5.89 5.85 5.79 5.75 2.93 2.92 2.91 2.90 2.47 2.47 2.46 2.43 2.41 2.40 2.30 2.28 1.52 1.51 1.46 1.45 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 P:y P:y P:y P:y S S S S S S S S P:x P:x P:x P:x S S S S S S S S -7.353 -7.353 -5.048 -5.048 -15.871 -15.871 -15.871 -15.871 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -15.871 -15.871 -15.871 -15.871 -6.582 -6.582 -6.582 -6.582 1.00 1.00 0.67 0.67 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 11 10 24 18 26 20 23 17 33 34 29 30 27 21 22 16 22 16 27 21 32 28 35 31 N N C C C C C C H H H H C C C C C C C C H H H H -18.240 2.00 64 A 8.40 8.39 8.36 8.35 7.25 7.25 7.22 7.22 2.67 2.67 2.65 2.65 2.01 2.01 1.99 1.98 1.88 1.87 1.87 1.87 1.65 1.65 1.65 1.64 1 1 1 1 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 1 1 1 1 P:y P:y P:y P:y S S S S S S S S P:y P:y P:y P:y S S S S P:y P:y P:y P:y -5.048 -5.048 -5.048 -5.048 -15.871 -15.871 -15.871 -15.871 -27.198 -27.198 -27.198 -27.198 -9.955 -9.955 -9.955 -9.955 -27.198 -27.198 -27.198 -27.198 -9.955 -9.955 -9.955 -9.955 0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 13 12 14 15 12 13 15 14 3 2 7 6 2 7 3 6 5 4 9 8 5 8 4 9 C C C C C C C C O O O O O O O O O O O O O O O O -17.306 2.00 65 A 5.01 5.00 3.59 3.55 3.50 3.49 3.48 3.48 3.48 3.47 3.17 3.16 2.81 2.80 2.78 2.78 2.44 2.39 2.36 2.31 1.99 1.97 1.94 1.91 1.84 1.83 1.69 1.69 1.69 1.68 1.54 1.54 1.30 1.29 2 2 1 1 1 2 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 S S P:y P:y P:y S P:y S S S S S S S S S P:x P:x P:x P:x P:y P:y P:y P:y S S S S S S S S P:x P:x -15.871 -15.871 -5.048 -5.048 -5.048 -15.871 -5.048 -15.871 -15.871 -15.871 -15.871 -15.871 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -21.259 -21.259 -5.048 -5.048 2.00 2.00 0.67 0.67 0.67 2.00 0.67 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 0.67 24 18 23 20 17 27 26 21 22 16 25 19 35 31 32 28 26 17 20 23 16 22 27 21 39 36 38 41 40 37 11 10 25 19 C C C C C C C C C C C C H H H H C C C C C C C C H H H H H H N N C C -17.284 2.00 66 A 4.95 4.94 3.64 3.62 3.57 3.53 3.43 3.43 3.42 3.42 2.97 2.96 2.74 2.73 2.72 2.71 2.41 2.38 2.34 2.32 2.31 2.27 2.24 2.19 1.72 1.71 1.57 1.56 1.56 1.56 1.49 1.49 1.33 1.32 2 2 1 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 S S P:y P:y P:y P:y S S S S S S S S S S P:y P:y P:y P:y P:x P:x P:x P:x S S S S S S S S P:x P:x -15.871 -15.871 -5.048 -5.048 -5.048 -5.048 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -21.259 -21.259 -5.048 -5.048 2.00 2.00 0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 0.67 18 24 23 20 17 26 21 16 27 22 19 25 31 35 28 32 16 22 27 21 26 17 20 23 36 39 38 41 40 37 10 11 19 25 C C C C C C C C C C C C H H H H C C C C C C C C H H H H H H N N C C -15.620 2.00 67 A 12.26 12.26 12.17 12.17 11.24 2.43 2.43 2.43 2.42 2.00 2.00 1.99 1.99 1.73 1.73 1.73 1.73 1.65 1.64 1.64 1.64 1 1 1 1 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z D:yz P:z P:z P:z P:z S S S S S S S S S S S S -9.955 -9.955 -9.955 -9.955 -5.965 -9.955 -9.955 -9.955 -9.955 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -15.871 -15.871 -15.871 -15.871 1.33 1.33 1.33 1.33 1.40 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 6 3 7 2 1 8 5 4 9 3 6 7 2 8 4 5 9 12 15 14 13 O O O O Ru O O O O O O O O O O O O C C C C -15.444 2.00 68 A 8.10 7.98 7.97 7.84 5.65 5.64 2.58 2.58 2.55 2.54 1.42 1.42 1.42 1.42 1.09 1.06 1.05 1.05 1.04 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:x P:x P:y P:y P:y P:y S S S S P:x P:x P:y P:x P:y P:y P:x P:y -9.955 -9.955 -9.955 -9.955 -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 1.33 1.33 1.33 1.33 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2 7 6 3 10 11 12 15 14 13 28 32 31 35 16 22 21 27 22 27 21 16 O O O O N N C C C C H H H H C C C C C C C C -15.066 2.00 69 A 11.17 11.11 10.78 10.72 3.35 3.34 3.25 3.24 2.77 2.77 2.71 2.71 2.06 2.06 2.03 2.03 2.03 2.03 2.02 2.01 1.32 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 P:z P:z P:z P:z P:z P:z P:z P:z S S S S S S S S S S S S P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -15.871 -15.871 -15.871 -15.871 0.324 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 3 7 6 2 9 5 4 8 3 7 6 2 9 5 4 8 15 13 12 14 1 O O O O O O O O O O O O O O O O C C C C Ru -14.977 2.00 70 A 6.11 6.09 5.31 4.45 4.45 4.15 4.15 2.36 1.80 1.79 1.78 1.78 1.66 1.64 1.60 1.55 1.43 1.42 1.41 1.40 1.33 1.32 1.30 1.28 1.24 1.22 1.20 1.18 1.17 1.14 1.12 1.10 1.09 1.08 1.03 1.00 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x D:x2-y2 P:z P:z P:z P:z D:z2 S S S S P:y P:y P:y P:y S S S S P:y P:y P:y P:y P:y P:x P:y P:x P:y P:y P:x P:x P:x P:x P:x P:z -7.353 -7.353 -5.965 -9.955 -9.955 -9.955 -9.955 -5.965 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -9.955 1.00 1.00 1.40 1.33 1.33 1.33 1.33 1.40 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 11 10 1 6 2 3 7 1 34 30 33 29 21 27 22 16 35 31 32 28 12 14 15 13 26 23 20 17 17 23 20 16 26 22 27 8 N N Ru O O O O Ru H H H H C C C C H H H H C C C C C C C C C C C C C C C O -14.901 2.00 71 A 7.39 7.37 3.11 3.10 3.05 3.04 2.75 2.74 2.68 2.66 2.60 2.54 2.54 2.47 2.40 2.36 2.15 2.09 2.08 2.07 2.03 2.03 2.02 2.01 1.58 1.58 1.35 1.35 1.35 1.31 1.24 1.19 1.16 1.16 1.01 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 P:x P:x S S S S P:x P:y P:x P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x S S S S P:x P:x S P:y S P:y P:y P:y S S S S S -7.353 -7.353 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -15.871 -5.048 -15.871 -5.048 -5.048 -5.048 -21.259 -21.259 -6.582 -6.582 -6.582 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 2.00 0.67 2.00 0.67 0.67 0.67 2.00 2.00 1.00 1.00 1.00 10 11 31 35 28 32 16 21 22 27 22 16 27 21 23 17 20 26 19 25 29 33 30 34 18 24 18 26 24 20 17 23 10 11 37 40 41 N N H H H H C C C C C C C C C C C C C C H H H H C C C C C C C C N N H H H -14.427 2.00 72 A 6.75 6.75 6.71 6.71 6.47 6.41 6.29 6.22 2.82 2.77 2.60 2.59 2.58 2.52 1.87 1.81 1.68 1.62 1.17 1.17 1.15 1.14 1.13 1.12 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:y P:y P:x P:x P:y P:y P:y P:y S S P:x P:x P:x P:x D:xy -5.048 -5.048 -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 5.519 5.519 5.519 5.519 -5.965 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.00 0.00 0.00 0.00 1.40 24 18 10 11 26 20 17 23 21 27 19 25 22 16 16 22 27 21 39 36 21 22 27 16 1 C C N N C C C C C C C C C C C C C C H H C C C C Ru -14.406 2.00 73 A 10.66 10.65 10.59 10.58 3.82 3.81 3.78 3.77 3.71 3.70 3.69 3.69 2.02 1.70 1.69 1.68 1.68 1 1 1 1 1 1 1 1 1 1 1 1 4 2 2 2 2 P:z P:z P:z P:z P:y P:y P:y P:y P:z P:z P:z P:z P:z S S S S -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 0.324 -27.198 -27.198 -27.198 -27.198 1.33 1.33 1.33 1.33 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 0.00 2.00 2.00 2.00 2.00 7 2 3 6 15 12 13 14 8 5 4 9 1 7 2 3 6 O O O O C C C C O O O O Ru O O O O -14.365 2.00 74 A 6.87 6.86 6.53 6.53 5.99 5.94 5.94 5.87 2.81 2.75 2.64 2.58 2.53 2.53 2.18 2.11 2.02 1.96 1.16 1.15 1.14 1.14 1.13 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:x P:x P:x S S P:x -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 5.519 5.519 -6.582 -6.582 5.519 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.00 1.00 1.00 0.00 10 11 18 24 26 20 17 23 21 27 22 16 19 25 16 22 27 21 22 21 16 39 36 27 N N C C C C C C C C C C C C C C C C C C C H H C -13.629 2.00 75 A 8.50 8.50 8.48 8.48 8.02 8.02 8.00 8.00 6.81 4.16 4.16 4.15 4.14 3.90 3.89 1.10 1.09 1.09 1.09 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x D:xz P:x P:x P:x P:x P:z P:z P:z P:z P:z P:z -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -5.965 -9.955 -9.955 -9.955 -9.955 -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 1.40 1.33 1.33 1.33 1.33 1.00 1.00 0.67 0.67 0.67 0.67 13 12 14 15 2 3 7 6 1 5 4 8 9 11 10 22 27 16 21 C C C C O O O O Ru O O O O N N C C C C -13.609 2.00 76 A 6.10 6.08 6.04 6.00 3.67 3.66 3.65 3.64 3.32 3.31 3.30 3.30 3.03 3.00 2.94 2.91 2.15 1.39 1.39 1.38 1.38 1.32 1.31 1.31 1.31 1.24 1.24 1.21 1.20 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 1 1 1 1 2 2 2 2 1 1 1 1 P:z P:z P:z P:z P:y P:y P:y P:y S S S S P:y P:y P:y P:y D:z2 P:z P:z P:z P:z P:z P:z P:z P:z S S S S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -27.198 -27.198 -27.198 -27.198 -9.955 -9.955 -9.955 -9.955 -5.965 -5.048 -5.048 -5.048 -5.048 5.519 5.519 5.519 5.519 -6.582 -6.582 -6.582 -6.582 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 1.40 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 4 9 8 5 7 2 3 6 8 4 5 9 8 5 4 9 1 15 12 14 13 12 15 14 13 30 34 29 33 O O O O O O O O O O O O O O O O Ru C C C C C C C C H H H H -13.432 2.00 77 A 6.01 6.01 5.86 5.86 3.33 3.29 3.29 3.26 3.26 3.25 3.19 3.14 2.89 2.85 2.82 2.82 2.67 2.67 2.56 2.56 1.77 1.75 1.75 1.75 1.11 1.11 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 S S S S P:y P:x P:y P:x P:x P:x P:y P:y P:x P:x P:x P:x S S S S P:x P:x P:x P:x S S S S -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -6.582 -6.582 -6.582 -6.582 -9.955 -9.955 -9.955 -9.955 -15.871 -15.871 -15.871 -15.871 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 34 30 33 29 17 14 23 15 12 13 26 20 6 2 3 7 35 31 32 28 8 4 9 5 26 20 23 17 H H H H C C C C C C C C O O O O H H H H O O O O C C C C -13.373 2.00 78 A 6.84 6.81 6.75 6.72 4.37 4.36 4.26 4.24 3.65 3.64 3.64 3.63 3.57 3.56 3.53 3.52 2.24 2.23 2.23 2.22 1.68 1.68 1.68 1.67 1.38 1.37 1.33 1.32 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 P:z P:z P:z P:z P:y P:y P:y P:y S S S S P:y P:y P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -27.198 -27.198 -27.198 -27.198 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 5.519 5.519 5.519 5.519 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 1.33 1.33 1.33 1.33 9 4 5 8 8 5 4 9 5 8 9 4 7 2 3 6 15 12 13 14 15 12 13 14 6 3 2 7 O O O O O O O O O O O O O O O O C C C C C C C C O O O O -13.295 2.00 79 A 5.81 5.81 5.71 5.70 4.35 4.34 4.18 4.17 2.71 2.68 2.56 2.53 1.91 1.91 1.46 1.46 1.40 1.39 1.37 1.37 1.32 1.32 1.17 1.15 1.05 1.03 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 S S S S S S S S P:y P:y P:y P:y S S S S S S S S S S P:y P:y P:y P:y P:z P:z -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.33 1.33 30 34 29 33 31 35 28 32 17 23 26 20 18 24 20 26 21 27 17 23 16 22 21 27 22 16 9 4 H H H H H H H H C C C C C C C C C C C C C C C C C C O O -13.198 2.00 80 A 7.07 7.06 7.06 7.04 4.49 4.47 4.47 4.45 4.33 4.32 4.32 4.32 1.98 1.97 1.90 1.90 1.85 1.85 1.82 1.82 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x S S S S S S S S -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 15 12 13 14 7 3 2 6 9 5 4 8 35 31 32 28 34 30 33 29 C C C C O O O O O O O O H H H H H H H H -12.820 2.00 81 A 8.62 8.58 8.48 8.46 5.79 5.75 5.64 5.63 3.39 3.39 3.38 3.38 2.64 2.62 2.62 2.61 2.20 1.81 1.81 1.80 1.80 1.36 1.36 1.35 1.35 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 2 2 2 2 1 1 1 1 P:z P:z P:z P:z P:y P:y P:y P:y S S S S P:z P:z P:z P:z D:yz P:z P:z P:z P:z P:z P:z P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -27.198 -27.198 -27.198 -27.198 -9.955 -9.955 -9.955 -9.955 -5.965 5.519 5.519 5.519 5.519 -5.048 -5.048 -5.048 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 1.40 0.00 0.00 0.00 0.00 0.67 0.67 0.67 0.67 9 4 8 5 8 5 4 9 8 9 4 5 6 3 7 2 1 15 12 14 13 15 14 12 13 O O O O O O O O O O O O O O O O Ru C C C C C C C C -12.789 2.00 82 A 7.19 7.18 7.10 7.03 4.66 4.64 4.56 4.54 2.86 2.85 2.83 2.82 2.79 2.78 2.78 2.77 1.78 1.77 1.77 1.76 1.36 1.36 1.36 1.34 1.31 1.30 1.27 1.26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:y P:y P:y P:z P:z P:z P:z S S S S P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -27.198 -27.198 -27.198 -27.198 5.519 5.519 5.519 5.519 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 9 4 5 8 5 8 4 9 3 6 2 7 5 4 9 8 12 15 13 14 15 12 13 14 7 2 3 6 O O O O O O O O O O O O O O O O C C C C C C C C O O O O -12.490 2.00 83 A 5.97 5.96 5.89 5.88 4.94 4.91 4.85 4.83 3.14 3.12 3.12 3.08 3.02 3.02 3.01 2.96 1.95 1.95 1.87 1.86 1.45 1.45 1.41 1.41 1.40 1.40 1.40 1.39 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S P:y P:y P:y P:y P:y S S P:y P:y S S P:y P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x D:xy -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 -5.048 -5.048 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.965 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 0.67 0.67 1.40 32 28 35 31 22 21 16 27 26 34 30 20 17 33 29 23 27 16 21 22 23 20 3 7 6 2 17 26 1 H H H H C C C C C H H C C H H C C C C C C C O O O O C C Ru -12.377 2.00 84 A 10.15 10.07 7.82 7.76 7.20 7.14 5.23 5.19 5.13 5.08 4.47 4.43 4.36 4.32 3.76 3.56 3.52 3.37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S S S S -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 10 11 18 24 19 25 21 27 16 22 20 26 17 23 37 40 41 38 N N C C C C C C C C C C C C H H H H -12.363 2.00 85 A 5.76 5.76 5.67 5.67 4.27 4.23 4.19 4.15 3.20 3.14 3.05 3.05 3.01 2.94 2.89 2.89 2.28 2.27 2.20 2.19 1.69 1.66 1.63 1.60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:y P:y P:y P:y P:y P:y S S P:y P:y S S P:x P:x P:x P:x P:x P:x P:x P:x -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 -5.048 -5.048 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 28 32 31 35 22 21 16 27 26 20 30 34 17 23 29 33 27 16 21 22 20 23 26 17 H H H H C C C C C C H H C C H H C C C C C C C C -12.352 2.00 86 A 8.46 8.38 7.09 7.02 6.89 6.82 4.20 4.16 4.11 4.07 3.96 3.92 3.85 3.81 3.56 3.45 3.34 3.15 1.29 1.29 1.29 1.28 1.17 1.17 1.17 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S S S S P:x P:x P:x P:x P:x P:x P:x P:x -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 0.67 0.67 0.67 0.67 11 10 24 18 25 19 27 21 22 16 26 20 23 17 37 40 41 38 8 4 9 5 14 15 12 13 N N C C C C C C C C C C C C H H H H O O O O C C C C -12.073 2.00 87 A 13.09 13.09 8.96 8.96 8.94 8.93 6.47 2.19 1.48 1.48 1.48 1.47 1.45 1.45 1.38 1.38 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x D:x2-y2 D:z2 P:x P:x S S S S S S -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -5.965 -5.965 5.519 5.519 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 1.00 1.00 0.67 0.67 0.67 0.67 1.40 1.40 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 10 11 18 24 19 25 1 1 18 24 38 41 40 37 36 39 N N C C C C Ru Ru C C H H H H H H -11.807 2.00 88 A 9.34 9.34 9.27 9.26 6.66 6.64 6.62 6.56 4.77 4.76 4.75 4.70 2.75 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x D:xy -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -5.965 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 0.67 0.67 0.67 1.40 3 2 7 6 5 4 8 9 13 12 14 15 1 O O O O O O O O C C C C Ru -11.763 2.00 89 A 10.19 10.18 10.11 10.11 8.03 7.97 7.97 7.92 5.64 5.59 5.59 5.56 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 0.67 0.67 0.67 7 6 2 3 9 8 5 4 15 14 13 12 O O O O O O O O C C C C -11.609 2.00 90 A 12.59 12.58 10.21 10.20 6.70 6.46 6.30 6.06 2.73 2.73 2.64 2.59 2.58 1.58 1.58 1.39 1.33 1.32 1.29 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 P:z P:z P:z P:z S S S S P:z P:z D:xz P:z P:z P:z P:z P:x P:x P:x P:x -5.048 -5.048 -7.353 -7.353 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.965 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.40 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 19 25 10 11 37 40 41 38 16 22 1 21 27 18 24 4 8 9 5 C C N N H H H H C C Ru C C C C O O O O -11.535 2.00 91 A 12.83 12.81 12.35 12.33 6.77 6.55 6.50 6.24 4.03 4.02 3.83 3.82 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z S S S S P:z P:z P:z P:z P:z P:z -5.048 -5.048 -7.353 -7.353 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 25 19 11 10 37 41 40 38 22 16 27 21 24 18 C C N N H H H H C C C C C C -11.450 2.00 92 A 12.19 12.17 10.86 10.86 8.08 8.08 2.48 2.48 2.15 2.14 1.54 1.47 1.36 1.33 1.32 1.29 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 P:x P:x P:x P:x P:x P:x P:x P:x S S S S S P:x P:x S -5.048 -5.048 -5.048 -5.048 -7.353 -7.353 5.519 5.519 -6.582 -6.582 -6.582 -6.582 -6.582 5.519 5.519 -6.582 0.67 0.67 0.67 0.67 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 25 19 18 24 11 10 24 18 39 36 37 40 41 25 19 38 C C C C N N C C H H H H H C C H -11.264 2.00 93 A 13.04 12.40 9.77 9.30 3.43 3.27 3.12 3.03 2.88 2.62 2.50 2.28 1.74 1.66 1.38 1.29 1.25 1.21 1.11 1.08 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 P:y P:y S S S S S S S S S S P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 -5.048 5.519 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.00 0.67 0.00 19 25 36 39 29 33 38 30 34 41 40 37 10 11 17 23 20 26 18 19 24 25 C C H H H H H H H H H H N N C C C C C C C C -11.258 2.00 94 A 13.13 12.49 10.41 9.89 3.38 3.21 3.09 2.94 2.75 2.54 2.41 1.97 1.75 1.66 1.44 1.39 1.18 1.09 1.09 1.07 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 P:y P:y S S S S S S S S S S P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 5.519 -5.048 5.519 -5.048 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.00 0.67 0.00 0.67 25 19 39 36 33 29 34 30 38 41 40 37 11 10 23 17 26 20 25 24 19 18 C C H H H H H H H H H H N N C C C C C C C C -10.734 2.00 95 A 18.75 18.71 18.70 18.68 6.42 1.86 1.66 1.66 1.65 1.65 1 1 1 1 2 3 1 1 1 1 P:y P:y P:y P:y D:yz D:yz P:y P:y P:y P:y -9.955 -9.955 -9.955 -9.955 -5.965 5.845 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.40 0.00 1.33 1.33 1.33 1.33 6 3 2 7 1 1 9 4 5 8 O O O O Ru Ru O O O O -10.476 2.00 96 A 13.45 10.04 10.00 9.95 9.91 6.55 6.53 6.52 6.50 1.30 1.29 1.29 1.28 1.24 1.23 1.18 1.16 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 P:y P:y P:y P:y P:z P:z P:z P:z P:y P:y P:y P:y P:z P:z P:z P:z -5.965 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 1.40 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 1 3 7 6 2 8 5 4 9 12 14 15 13 7 2 3 6 Ru O O O O O O O O C C C C O O O O -10.285 2.00 97 A 4.09 4.09 3.94 3.91 3.89 3.86 3.82 3.79 3.67 3.64 3.08 3.04 2.81 2.81 2.35 2.35 2.34 2.34 2.06 2.05 2.00 1.99 1.89 1.88 1.72 1.71 1.31 1.30 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 S S P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y S S S S S S P:y P:y P:y P:y S S P:y P:y P:y P:y -6.582 -6.582 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -9.955 -9.955 -9.955 -9.955 -6.582 -6.582 5.519 5.519 -7.353 -7.353 1.00 1.00 1.33 1.33 1.33 1.33 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.00 0.00 0.00 1.00 1.00 36 39 6 2 3 7 19 25 18 24 20 26 23 17 31 29 35 33 30 34 9 5 4 8 28 32 18 24 10 11 H H O O O O C C C C C C C C H H H H H H O O O O H H C C N N -10.241 2.00 98 A 5.00 4.99 4.98 4.95 4.90 4.89 4.17 4.15 3.95 3.92 3.19 3.19 3.08 3.07 2.98 2.97 2.71 2.71 1.96 1.96 1.60 1.60 1.42 1.24 1.18 1.17 1.15 1.15 1.13 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 P:y P:y S S P:y P:y P:y P:y P:y P:y S S S S S S S S P:y P:y P:y P:y S S S P:y P:y P:y P:y S -5.048 -5.048 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 5.519 5.519 -7.353 -7.353 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 -6.582 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 24 18 39 36 25 19 20 26 23 17 34 30 33 29 35 31 28 32 24 18 10 11 38 41 40 21 27 22 16 37 C C H H C C C C C C H H H H H H H H C C N N H H H C C C C H -10.110 2.00 99 A 10.16 10.15 9.82 9.78 4.86 4.81 4.51 4.48 1.38 1.37 1.34 1.34 1.27 1.27 1.25 1.24 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y S S S S S S P:y P:y P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 -5.048 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 6 2 3 7 4 8 9 5 39 36 35 31 33 29 18 24 20 26 O O O O O O O O H H H H H H C C C C -10.065 2.00 100 A 6.40 6.27 6.25 5.49 5.46 3.89 3.87 3.75 3.73 3.71 3.69 3.07 3.06 2.92 2.92 2.13 2.12 1.60 1.59 1.50 1.49 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 D:x2-y2 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x S S S S P:x P:x -5.965 -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 5.519 5.519 1.40 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.00 0.00 1 10 11 19 25 17 23 16 22 18 24 20 26 27 21 32 28 34 30 18 24 Ru N N C C C C C C C C C C C C H H H H C C -9.718 2.00 101 A 16.42 7.69 7.68 7.67 7.64 6.23 6.23 6.23 6.21 2.42 2.42 2.25 2.25 1.90 1.90 1.13 1.13 1.04 1.04 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -5.965 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 1.40 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1 9 5 4 8 7 3 2 6 23 17 20 26 24 18 25 19 22 16 Ru O O O O O O O O C C C C C C C C C C -9.393 2.00 102 A 12.11 12.10 11.99 11.98 5.66 5.63 5.61 5.58 3.20 3.18 3.09 3.07 1.16 1.16 1.12 1.11 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 P:y P:y P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y P:y P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 19.825 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 3 6 7 2 8 5 4 9 7 2 3 6 4 9 8 5 1 O O O O O O O O O O O O O O O O Ru -9.330 2.00 103 A 7.06 6.99 6.92 6.91 6.87 6.87 6.82 6.80 5.88 5.88 2.00 1.54 1.54 1.48 1.48 1.35 1.34 1.30 1.30 1.26 1.26 1 1 1 1 1 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -7.353 -7.353 0.324 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 9 5 7 4 8 3 2 6 11 10 1 17 23 26 20 16 22 27 21 19 25 O O O O O O O O N N Ru C C C C C C C C C C -9.197 2.00 104 A 17.03 11.79 11.74 11.61 11.57 7.66 7.62 7.50 7.46 2 1 1 1 1 1 1 1 1 D:xy P:x P:x P:x P:x P:x P:x P:x P:x -5.965 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.40 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1 8 4 5 9 6 2 3 7 Ru O O O O O O O O -8.811 2.00 105 A 12.30 12.19 11.88 11.77 11.40 11.28 10.95 10.83 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 5 4 9 6 3 2 7 O O O O O O O O -8.727 2.00 106 A 15.18 15.17 5.66 5.60 5.26 5.16 4.32 4.26 3.97 3.88 2.30 2.30 1.68 1.68 1.62 1.62 1.31 1.30 1.26 1.25 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x S S P:x P:x P:x P:x P:x P:x P:x P:x -7.353 -7.353 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -21.259 -21.259 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 10 11 7 2 3 6 9 4 5 8 10 11 23 17 20 26 22 16 21 27 N N O O O O O O O O N N C C C C C C C C -8.697 2.00 107 A 13.87 13.82 13.69 13.63 6.77 6.76 6.59 6.57 5.75 1.26 1.26 1.25 1.25 1 1 1 1 1 1 1 1 2 1 1 1 1 P:y P:y P:y P:y P:z P:z P:z P:z D:yz P:y P:y P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.965 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.40 1.33 1.33 1.33 1.33 9 4 5 8 8 5 4 9 1 3 6 7 2 O O O O O O O O Ru O O O O -8.356 2.00 108 A 13.58 13.58 10.52 10.51 8.77 8.76 7.00 6.99 2.03 2.03 2.01 1.92 1.88 1.78 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S S S S -5.048 -5.048 -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 18 24 10 11 23 17 20 26 19 25 37 40 41 38 C C N N C C C C C C H H H H -8.270 2.00 109 A 10.95 10.95 9.80 9.80 6.74 6.73 5.33 5.33 3.28 3.22 2.97 2.93 2.12 2.08 1.91 1.89 1.55 1.52 1.52 1.48 1.45 1.38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:x P:x P:x P:x P:x P:x S P:z P:z S S S -5.048 -5.048 -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.582 -5.048 -5.048 -6.582 -6.582 -6.582 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.67 0.67 1.00 1.00 1.00 24 18 11 10 23 17 20 26 7 3 2 6 9 5 4 8 37 25 19 40 41 38 C C N N C C C C O O O O O O O O H C C H H H -8.046 2.00 110 A 9.93 9.78 8.63 8.49 6.75 6.68 6.53 6.46 6.45 6.30 5.97 5.84 2.77 2.69 2.57 2.48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 4 8 9 5 3 7 6 2 8 4 5 9 2 6 7 3 O O O O O O O O O O O O O O O O -8.019 2.00 111 A 14.51 14.39 13.16 13.06 7.80 4.06 2.52 2.40 2.09 1.99 1.54 1.54 1.52 1.52 1.40 1.38 1.18 1.16 1.11 1.10 1.07 1.06 1 1 1 1 2 2 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 P:y P:y P:y P:y D:z2 D:x2-y2 P:z P:z P:z P:z S S S S P:z P:z P:z P:z P:y P:y P:y P:y -9.955 -9.955 -9.955 -9.955 -5.965 -5.965 -9.955 -9.955 -9.955 -9.955 -15.871 -15.871 -15.871 -15.871 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 1.33 1.33 1.33 1.33 1.40 1.40 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 0.67 0.67 0.67 0.67 9 5 4 8 1 1 5 9 8 4 12 14 15 13 3 7 6 2 14 12 13 15 O O O O Ru Ru O O O O C C C C O O O O C C C C -7.946 2.00 112 A 12.24 12.24 12.19 12.18 12.13 12.12 10.53 10.52 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 27 21 26 20 16 22 17 23 C C C C C C C C -7.889 2.00 113 A 11.82 11.81 11.41 11.40 11.23 11.22 10.39 10.38 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 26 20 27 21 22 16 17 23 C C C C C C C C -7.597 2.00 114 A 13.63 13.63 13.54 13.53 3.97 3.96 3.93 3.92 1.72 1.72 1.72 1.72 1.70 1.70 1.70 1.70 1.64 1.63 1.56 1.54 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y S S S S P:z P:z P:z P:z P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -15.871 -15.871 -15.871 -15.871 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 1.33 1.33 9 4 5 8 7 2 3 6 14 13 12 15 13 14 12 15 8 5 4 9 6 3 O O O O O O O O C C C C C C C C O O O O O O -6.438 2.00 115 A 74.39 3.71 3.70 3.68 3.66 1.72 1.71 1.69 1.68 2 1 1 1 1 1 1 1 1 D:xy P:x P:x P:x P:x P:x P:x P:x P:x -5.965 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.40 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1 6 3 2 7 8 5 4 9 Ru O O O O O O O O -6.108 2.00 116 A 66.64 2.35 2.33 2.32 2.30 2.13 2.13 1.89 1.88 1.87 1.86 1.39 1.39 1.26 1.26 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz P:x P:x P:x P:x P:z P:z P:x P:x P:x P:x P:z P:z P:z P:z -5.965 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 1.40 1.33 1.33 1.33 1.33 0.67 0.67 1.33 1.33 1.33 1.33 0.67 0.67 0.67 0.67 1 7 2 3 6 18 24 9 4 5 8 22 16 21 27 Ru O O O O C C O O O O C C C C -5.169 1.00 117 A 45.50 27.06 3.69 3.68 3.66 3.65 1.05 1.05 1.04 1.04 2 2 1 1 1 1 1 1 1 1 D:z2 D:x2-y2 P:y P:y P:y P:y P:y P:y P:y P:y -5.965 -5.965 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.40 1.40 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1 1 7 3 2 6 4 9 8 5 Ru Ru O O O O O O O O -1.340 0.00 118 A 17.27 17.21 11.50 11.46 9.40 9.36 6.02 6.02 3.32 3.30 -2.90 -2.89 -1.98 -1.97 1.66 1.66 1.47 1.41 1.38 1.30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S S S S -5.048 -5.048 -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 5.519 8.878 8.878 -5.048 -5.048 -6.582 -6.582 -6.582 -6.582 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.67 0.67 1.00 1.00 1.00 1.00 24 18 11 10 22 16 27 21 26 20 24 18 11 10 17 23 37 40 41 38 C C N N C C C C C C C C N N C C H H H H -1.181 0.00 119 A 11.45 11.39 8.71 8.67 6.19 6.17 4.42 4.38 4.33 4.28 3.65 3.62 2.49 2.49 2.45 2.43 2.38 2.35 -1.95 -1.94 1.52 1.51 -1.45 -1.44 1.44 1.42 1.14 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 P:z P:z P:z P:z P:z P:z P:x P:x P:x P:x P:z P:z P:z P:z P:x P:x P:x P:x P:z P:z P:x P:x P:z P:z P:x P:x P:z P:z -5.048 -5.048 -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 5.519 5.519 -9.955 -9.955 8.878 8.878 -9.955 -9.955 -5.048 -5.048 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 0.00 0.00 1.33 1.33 0.00 0.00 1.33 1.33 0.67 0.67 18 24 10 11 16 22 12 14 13 15 21 27 20 26 4 8 5 9 18 24 3 7 10 11 2 6 17 23 C C N N C C C C C C C C C C O O O O C C O O N N O O C C -1.120 0.00 120 A 13.89 13.88 13.86 13.86 7.53 7.53 7.52 7.51 4.37 4.37 4.36 4.36 -1.05 -1.05 -1.05 -1.05 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 10.811 10.811 10.811 10.811 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.00 0.00 0.00 14 15 13 12 8 9 5 4 6 7 3 2 8 9 5 4 C C C C O O O O O O O O O O O O -0.818 0.00 121 A 9.24 9.24 8.91 8.89 5.02 5.01 4.62 4.62 4.61 4.39 4.38 3.97 3.96 3.66 3.66 3.32 3.27 3.23 3.23 3.03 2.98 -1.18 -1.18 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:x P:x P:x P:x P:z P:z P:x P:x D:xz P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -5.965 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -7.353 -7.353 -5.048 -5.048 5.519 5.519 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.33 1.40 1.33 1.33 1.33 1.33 1.33 1.33 0.67 0.67 1.00 1.00 0.67 0.67 0.00 0.00 13 15 14 12 18 24 5 9 1 8 4 6 2 7 3 22 16 10 11 26 20 18 24 C C C C C C O O Ru O O O O O O C C N N C C C C -0.710 0.00 122 A 13.66 13.62 13.56 13.51 12.11 11.99 9.77 9.66 -1.44 1.43 -1.43 -1.41 -1.41 -1.30 -1.29 -1.21 -1.20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z D:yz P:z P:z P:z P:z P:z P:z P:z -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 -5.965 5.519 5.519 5.519 5.519 5.519 5.519 5.519 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 27 17 23 20 26 16 22 21 1 27 17 23 20 26 16 22 C C C C C C C C C Ru C C C C C C C -0.637 0.00 123 A 15.05 14.96 14.80 14.72 10.70 10.65 8.72 8.69 -1.54 -1.54 -1.42 -1.41 -1.38 -1.38 -1.20 -1.19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 5.519 5.519 5.519 5.519 5.519 5.519 5.519 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 21 23 17 26 20 22 16 27 21 23 17 22 16 26 20 C C C C C C C C C C C C C C C C -0.152 0.00 124 A 63.73 2.90 2.89 2.88 2.85 2.84 2.58 2.57 2.53 2.52 2 1 1 3 1 1 1 1 1 1 D:yz P:z P:z D:yz P:z P:z P:y P:y P:y P:y -5.965 -9.955 -9.955 5.845 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.40 1.33 1.33 0.00 1.33 1.33 1.33 1.33 1.33 1.33 1 7 2 1 3 6 6 3 2 7 Ru O O Ru O O O O O O 0.436 0.00 125 A 36.13 19.29 5.20 5.20 3.55 2.70 2.63 2.63 1.59 1.23 1.11 1.11 1.04 1.04 1.00 1.00 1.00 1.00 2 2 1 1 3 5 2 2 6 3 1 1 1 1 1 1 1 1 D:x2-y2 D:z2 P:x P:x D:x2-y2 S S S S D:z2 S S S S S S S S -5.965 -5.965 -7.353 -7.353 5.845 -4.103 -21.259 -21.259 1.310 5.845 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 1.40 1.40 1.00 1.00 0.00 1.00 2.00 2.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1 1 10 11 1 1 10 11 1 1 32 28 31 35 30 34 29 33 Ru Ru N N Ru Ru N N Ru Ru H H H H H H H H 0.549 0.00 126 A 59.97 21.02 5.67 5.66 5.20 5.19 3.73 3.61 3.56 -3.47 -3.47 3.44 -3.41 -3.41 2.19 2.19 -1.97 -1.97 1.95 1.95 -1.94 -1.94 1.72 1.65 1.62 1.54 -1.41 -1.34 -1.34 -1.10 -1.10 6 5 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 7 3 3 3 3 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 1.310 -4.103 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 12.633 11.266 11.266 11.266 11.266 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1 1 33 29 30 34 37 40 41 28 32 38 35 31 33 29 28 32 30 34 35 31 37 40 41 38 1 26 20 17 23 Ru Ru H H H H H H H H H H H H H H H H H H H H H H H H Ru C C C C 0.841 0.00 127 A 11.41 11.24 11.17 10.98 7.86 7.85 7.79 7.79 6.73 6.72 5.63 5.51 5.46 5.33 -3.45 3.06 3.05 2.97 2.97 2.33 2.32 -2.09 -2.09 -1.66 -1.65 1.52 1.52 -1.49 -1.49 -1.43 -1.43 -1.35 -1.35 -1.19 -1.19 -1.13 -1.13 -1.04 -1.04 2 2 2 2 2 2 2 2 2 2 1 1 1 1 4 1 1 1 1 1 1 2 2 2 2 1 1 2 2 3 3 3 3 2 2 3 3 2 2 S S S S S S S S S S S S S S P:x S S S S S S P:x P:x P:x P:x P:x P:x P:x P:x S S S S P:x P:x S S P:x P:x 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.582 -6.582 -6.582 -6.582 0.324 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 5.519 5.519 5.519 5.519 -5.048 -5.048 5.519 5.519 11.266 11.266 11.266 11.266 5.519 5.519 11.266 11.266 5.519 5.519 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 40 41 38 33 29 34 30 36 39 37 40 41 38 1 33 29 34 30 36 39 24 18 19 25 19 25 20 26 19 25 26 20 21 27 17 23 23 17 H H H H H H H H H H H H H H Ru H H H H H H C C C C C C C C C C C C C C C C C C 1.189 0.00 128 A 17.90 17.89 12.56 12.55 11.03 11.03 8.03 8.02 7.18 7.18 -6.81 6.65 6.63 -5.88 -5.78 -5.64 -5.61 -5.61 -5.55 -5.32 -5.25 4.68 4.67 4.03 4.03 3.47 3.46 3.18 3.17 2.53 2.43 2.38 -2.29 2.27 -2.27 -1.80 -1.70 1.48 1.43 1.41 1.40 1.34 -1.08 -1.06 1.01 2 2 1 1 2 2 2 2 1 1 4 2 2 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 6 1 1 1 1 5 S S S S S S S S S S P:y S S P:y P:y P:y P:y P:y P:y P:y P:y S S S S P:y P:y P:y P:y S S S P:y S P:y P:x P:x S S S S S P:y P:y S 3.073 3.073 -6.582 -6.582 3.073 3.073 3.073 3.073 -6.582 -6.582 0.324 3.073 3.073 5.519 5.519 5.519 5.519 5.519 5.519 5.519 5.519 -6.582 -6.582 -6.582 -6.582 5.519 5.519 5.519 5.519 3.073 3.073 3.073 5.519 3.073 5.519 5.519 5.519 -6.582 -6.582 1.310 -6.582 -6.582 -5.048 -5.048 -4.103 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.67 0.67 1.00 32 28 32 28 35 31 34 30 35 31 1 33 29 22 16 21 24 27 18 23 17 33 29 30 34 14 12 15 13 38 41 40 20 37 26 16 22 38 41 1 40 37 24 18 1 H H H H H H H H H H Ru H H C C C C C C C C H H H H C C C C H H H C H C C C H H Ru H H C C Ru 1.211 0.00 129 A 15.73 12.46 12.45 11.00 10.06 9.96 9.93 9.83 -6.84 6.84 6.83 -6.80 6.44 6.44 5.71 5.71 5.48 5.41 5.39 5.32 -4.87 -4.85 -3.71 -3.65 -3.27 -3.20 -2.42 -2.40 2.05 2.04 -1.67 -1.66 -1.47 -1.47 -1.45 -1.39 -1.20 -1.18 -1.05 -1.00 6 2 2 5 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 1 2 2 2 2 3 3 2 2 2 2 3 1 S S S S S S S S P:x S S P:x S S S S S S S S P:x P:x P:x P:x P:x P:x P:x P:x S S P:x P:x S S P:y P:y P:x P:x D:x2-y2 P:x 1.310 3.073 3.073 -4.103 3.073 3.073 3.073 3.073 5.519 3.073 3.073 5.519 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 5.519 5.519 5.519 5.519 5.519 5.519 -5.048 -5.048 3.073 3.073 5.519 5.519 11.266 11.266 5.519 5.519 5.519 5.519 5.845 -5.048 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 1 36 39 1 37 40 41 38 24 31 35 18 36 39 31 35 37 40 41 38 25 19 27 21 26 20 24 18 29 33 22 16 19 25 20 26 17 23 1 26 Ru H H Ru H H H H C H H C H H H H H H H H C C C C C C C C H H C C C C C C C C Ru C 1.544 0.00 130 A 18.51 18.51 14.65 14.63 14.26 14.26 -11.65 -11.60 9.89 9.88 -7.65 -7.64 -7.13 -7.10 4.41 4.39 4.38 4.37 4.05 4.05 3.43 3.43 -3.19 -3.18 3.15 3.15 3.01 3.00 -1.66 -1.66 1.58 1.41 1.36 1.21 -1.10 -1.10 -1.09 1.06 2 2 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 1 1 1 1 1 1 2 2 2 2 2 3 2 1 S S S S S S P:y P:y S S P:y P:y P:y P:y S S S S S S S S P:y P:y S S S S P:y P:y S S S S P:y D:xy P:y S 3.073 3.073 3.073 3.073 -6.582 -6.582 5.519 5.519 -6.582 -6.582 5.519 5.519 5.519 5.519 3.073 3.073 3.073 3.073 3.073 3.073 -6.582 -6.582 5.519 5.519 -6.582 -6.582 -6.582 -6.582 -5.048 -5.048 3.073 3.073 3.073 3.073 5.519 5.845 5.519 -6.582 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 33 29 30 34 33 29 17 23 30 34 20 26 24 18 39 36 28 32 31 35 28 32 25 19 31 35 39 36 24 18 38 41 40 37 21 1 27 38 H H H H H H C C H H C C C C H H H H H H H H C C H H H H C C H H H H C Ru C H 1.724 0.00 131 A -7.34 -7.33 6.88 6.88 6.76 6.75 6.44 6.43 5.67 5.63 5.62 5.58 5.43 5.42 5.25 5.24 5.19 5.18 5.07 5.07 4.40 4.40 4.13 4.12 -4.07 -4.06 3.73 -3.71 3.69 -3.69 3.68 3.64 -3.55 3.53 3.53 -3.50 -3.50 -2.58 -2.55 -1.77 -1.77 -1.67 -1.67 -1.42 -1.41 1.37 1.34 1.08 1.05 2 2 1 1 2 2 2 2 2 2 2 2 1 1 2 2 2 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 4 2 2 1 1 2 2 3 3 3 3 1 1 2 2 2 2 P:x P:x S S S S S S S S S S S S S S S S S S S S S S P:x P:x S P:y S P:y S S P:x S S P:x P:x P:y P:y S S S S P:x P:x P:x P:x P:x P:x 5.519 5.519 -6.582 -6.582 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.582 -6.582 3.073 3.073 3.073 3.073 -6.582 -6.582 -6.582 -6.582 -6.582 -6.582 5.519 5.519 -6.582 5.519 -6.582 5.519 -6.582 -6.582 0.324 3.073 3.073 -5.048 -5.048 5.519 5.519 11.266 11.266 11.266 11.266 -5.048 -5.048 5.519 5.519 5.519 5.519 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 24 18 34 30 39 36 35 31 37 40 41 38 35 31 34 30 28 32 29 33 28 32 39 36 25 19 37 20 40 26 41 38 1 29 33 24 18 23 17 21 27 22 16 25 19 23 17 20 26 C C H H H H H H H H H H H H H H H H H H H H H H C C H C H C H H Ru H H C C C C C C C C C C C C C C 2.133 0.00 132 A 13.77 13.76 11.20 11.19 -8.16 -8.07 -8.01 -7.99 7.27 7.27 7.16 7.15 7.00 6.99 6.59 6.59 -5.05 -4.87 4.31 4.30 -4.11 -4.05 -3.63 -3.56 3.23 3.22 2.96 2.96 -2.92 2.92 2.85 2.68 2.65 2.61 2.58 2.52 2.51 2.48 2.47 2.24 2.20 2.00 1.99 -1.60 -1.53 1.19 -1.07 -1.06 -1.06 -1.04 -1.04 -1.03 1 1 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 4 2 2 2 2 2 2 1 1 1 1 2 2 1 1 2 2 6 2 1 1 2 1 1 S S S S P:y P:y P:y P:y S S S S S S S S P:x P:x S S P:x P:x P:y P:y S S S S P:y P:y P:y S S S S S S S S P:y P:y S S P:x P:x S P:y P:x P:x P:y P:x P:x -6.582 -6.582 3.073 3.073 5.519 5.519 5.519 5.519 3.073 3.073 -6.582 -6.582 3.073 3.073 -6.582 -6.582 5.519 5.519 3.073 3.073 5.519 5.519 5.519 5.519 3.073 3.073 -6.582 -6.582 0.324 5.519 5.519 3.073 3.073 3.073 3.073 -6.582 -6.582 -6.582 -6.582 5.519 5.519 -6.582 -6.582 5.519 5.519 1.310 5.519 -5.048 -5.048 5.519 -5.048 -5.048 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.67 0.67 33 29 29 33 17 25 19 23 36 39 39 36 35 31 35 31 23 17 32 28 16 22 21 27 30 34 32 28 1 13 15 38 41 40 37 37 41 40 38 12 14 30 34 27 21 1 26 16 22 20 23 17 H H H H C C C C H H H H H H H H C C H H C C C C H H H H Ru C C H H H H H H H H C C H H C C Ru C C C C C C 2.322 0.00 133 A 16.35 -12.36 11.04 8.68 8.57 7.52 6.96 6.60 -6.28 5.76 5.21 4.69 4.47 4.41 4.34 3.65 -3.44 -2.89 2.71 2.30 2.21 2.15 1.88 -1.77 -1.48 1.48 1.47 1.47 -1.44 1.44 -1.43 -1.33 1.20 1.20 1.18 1.16 1.16 1.15 1.12 -1.09 -1.07 1.00 1 2 2 1 1 1 2 1 2 2 6 2 1 5 2 2 2 2 1 1 1 2 1 3 2 2 1 1 2 1 2 2 1 2 1 2 1 2 1 2 2 2 S P:z S S S S S S P:z S S S S S S S P:y P:y P:z P:z S P:z S D:z2 P:y D:x2-y2 P:z P:z P:x S P:z P:y P:z P:z S P:z P:z S P:z P:x P:x P:y -6.582 5.519 3.073 -6.582 -6.582 -6.582 3.073 -6.582 5.519 3.073 1.310 3.073 -6.582 -4.103 3.073 3.073 5.519 5.519 -5.048 -5.048 -6.582 5.519 -6.582 5.845 5.519 -5.965 -5.048 -7.353 5.519 -6.582 5.519 5.519 -5.048 5.519 -6.582 5.519 -5.048 3.073 -5.048 5.519 5.519 5.519 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.67 1.00 0.00 1.00 0.00 0.00 1.40 0.67 1.00 0.00 1.00 0.00 0.00 0.67 0.00 1.00 0.00 0.67 0.00 0.67 0.00 0.00 0.00 37 19 37 41 38 30 38 34 25 41 1 30 40 1 34 40 20 26 17 16 32 20 28 1 22 1 23 10 20 29 18 16 22 17 33 26 21 32 20 21 26 12 H C H H H H H H C H Ru H H Ru H H C C C C H C H Ru C Ru C N C H C C C C H C C H C C C C 2.335 0.00 134 A 13.61 11.96 11.31 -9.41 9.17 8.98 8.13 7.59 7.34 5.78 -5.35 4.92 -4.85 4.03 3.58 3.35 -3.09 2.54 2.49 -2.44 2.43 2.32 -2.29 2.09 -2.04 -1.96 -1.92 1.79 1.71 1.70 -1.70 -1.61 1.49 1.35 1.17 -1.15 1.14 1.03 1 1 1 2 6 2 5 2 2 1 2 2 2 1 1 1 3 2 1 2 2 1 2 1 2 2 2 1 2 2 2 2 2 2 1 2 2 2 S S S P:z S S S S S S P:y S P:y S S S D:z2 D:x2-y2 S P:y S S P:y P:z P:x P:z P:x P:z S P:z P:x P:x S D:z2 P:z P:z P:y S -6.582 -6.582 -6.582 5.519 1.310 3.073 -4.103 3.073 3.073 -6.582 5.519 3.073 5.519 -6.582 -6.582 -6.582 5.845 -5.965 -6.582 5.519 3.073 -6.582 5.519 -5.048 5.519 5.519 5.519 -5.048 3.073 5.519 5.519 5.519 3.073 -5.965 -7.353 5.519 5.519 3.073 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.40 1.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 1.40 1.00 0.00 0.00 0.00 40 34 30 25 1 40 1 34 30 41 26 41 20 38 28 32 1 1 33 16 38 29 22 23 26 19 20 22 28 26 27 21 32 1 11 24 14 36 H H H C Ru H Ru H H H C H C H H H Ru Ru H C H H C C C C C C H C C C H Ru N C C H 2.371 0.00 135 A 14.85 14.44 -14.35 13.51 -12.93 11.25 10.85 10.40 10.24 8.70 2.92 2.88 2.61 2.61 2.43 2.16 2.03 1.85 -1.44 1.43 1.42 1.28 1.27 -1.26 -1.19 1.18 -1.08 1.06 1 1 2 1 2 1 2 2 2 2 1 1 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 1 S S P:z S P:z S S S S S P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z P:z -6.582 -6.582 5.519 -6.582 5.519 -6.582 3.073 3.073 3.073 3.073 -5.048 -5.048 -5.048 -5.048 5.519 5.519 -7.353 -7.353 5.519 5.519 -5.048 -5.048 5.519 5.519 5.519 -6.582 5.519 -5.048 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 0.67 0.67 0.67 0.00 0.00 1.00 1.00 0.00 0.00 0.67 0.67 0.00 0.00 0.00 1.00 0.00 0.67 38 41 19 37 25 40 38 41 37 40 17 16 22 23 20 26 10 11 18 17 21 27 23 24 16 34 22 20 H H C H C H H H H H C C C C C C N N C C C C C C C H C C 2.737 0.00 136 A 15.97 15.80 -13.28 -13.21 11.75 11.70 10.97 10.89 6.10 6.04 5.13 4.25 -4.19 4.18 -4.07 -4.01 -3.97 3.34 3.34 3.31 2.43 2.37 2.25 2.24 2.13 1.96 1.92 -1.80 -1.74 -1.71 -1.68 1.64 -1.46 -1.45 1.41 -1.31 1.26 1.23 1.23 1.22 1.17 1.16 1.14 1.12 1.11 1.11 1 1 2 2 2 2 1 1 2 2 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 1 1 2 3 1 1 3 3 2 1 2 1 2 2 S S P:y P:y S S S S S S S S P:y S P:y P:x P:x P:y S P:y S S S S S S S P:x P:y P:y P:x S P:x P:x S D:xy S S S S P:x P:x P:x P:x P:x P:x -6.582 -6.582 5.519 5.519 3.073 3.073 -6.582 -6.582 3.073 3.073 -6.582 -6.582 5.519 -6.582 5.519 5.519 5.519 -5.048 -6.582 -5.048 -6.582 -6.582 -6.582 -6.582 3.073 3.073 3.073 5.519 5.519 5.519 5.519 3.073 -5.048 -5.048 3.073 5.845 -6.582 -6.582 43.500 43.500 5.519 -5.048 5.519 -5.048 5.519 5.519 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.67 0.00 0.67 0.00 0.00 39 36 25 19 32 28 32 28 39 36 38 41 22 40 16 23 17 25 37 19 31 35 34 30 38 31 35 16 26 20 22 41 23 17 40 1 29 33 39 36 24 13 18 15 12 14 H H C C H H H H H H H H C H C C C C H C H H H H H H H C C C C H C C H Ru H H H H C C C C C C 2.827 0.00 137 A 41.91 9.03 9.02 8.74 8.74 -7.13 -7.13 4.80 4.72 4.28 4.27 -3.14 -2.97 -2.96 -2.81 2.73 2.73 2.62 2.62 2.54 2.53 2.52 2.49 -2.35 -2.34 2.21 2.18 -2.14 -2.13 1.64 1.63 1.49 1.46 1.12 1.12 1.02 1.02 4 2 2 2 2 2 2 2 2 2 2 3 3 3 3 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S S S S P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 0.324 5.519 5.519 5.519 5.519 8.878 8.878 5.519 5.519 5.519 5.519 23.286 23.286 23.286 23.286 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 5.519 -5.048 -5.048 5.519 5.519 10.811 10.811 10.811 10.811 -5.048 -5.048 5.519 5.519 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 1 22 16 27 21 11 10 13 12 14 15 4 8 5 9 22 16 24 18 27 21 13 12 20 26 15 14 17 23 3 2 6 7 17 23 24 18 Ru C C C C N N C C C C O O O O C C C C C C C C C C C C C C O O O O C C C C 2.854 0.00 138 A 15.08 -15.04 14.97 13.95 13.84 12.54 -6.89 -6.80 -6.63 6.59 6.58 -6.55 6.11 6.09 -5.62 4.91 4.86 4.86 4.81 4.61 4.60 -3.82 -3.66 -3.36 3.24 3.24 -3.21 2.88 2.87 -2.26 -2.25 2.00 1.98 -1.91 -1.91 -1.90 -1.89 1.87 1.86 1.85 1.84 1.81 1.80 1.63 -1.59 1.41 1.40 -1.39 -1.37 1.23 1.19 1.18 1.15 1.07 1.06 1.05 1.05 -1.02 1.00 -1.00 1 5 1 1 1 3 2 2 2 1 1 2 2 2 3 2 2 2 2 1 1 2 2 2 2 2 2 2 2 3 3 1 1 1 1 1 1 1 1 2 2 1 1 2 6 2 2 2 2 1 2 1 2 2 2 2 2 2 3 2 S S S S S D:x2-y2 P:y P:y P:y S S P:y P:x P:x D:z2 S S S S S S P:x P:x P:x S S P:x P:x P:x S S P:x P:x P:y P:y P:y P:y P:y P:y S S P:y P:y D:x2-y2 S P:z P:z P:x P:x P:z S P:z S S P:y P:y S P:x S P:x -6.582 -4.103 -6.582 -6.582 -6.582 5.845 5.519 5.519 5.519 -6.582 -6.582 5.519 5.519 5.519 5.845 3.073 3.073 3.073 3.073 -6.582 -6.582 5.519 5.519 5.519 3.073 3.073 5.519 8.878 8.878 11.266 11.266 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 3.073 3.073 -5.048 -5.048 -5.965 1.310 5.519 5.519 5.519 5.519 -5.048 3.073 -5.048 3.073 3.073 5.519 5.519 3.073 5.519 43.500 5.519 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.67 0.67 1.40 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 31 28 32 1 21 27 22 34 30 16 25 19 1 35 31 28 32 29 33 27 21 16 34 30 22 10 11 24 18 25 19 22 16 21 27 17 23 29 33 26 20 1 1 14 15 20 26 15 38 14 41 40 23 17 37 17 35 23 H Ru H H H Ru C C C H H C C C Ru H H H H H H C C C H H C N N C C C C C C C C C C H H C C Ru Ru C C C C C H C H H C C H C H C 2.922 0.00 139 A 19.88 19.85 19.64 19.62 5.46 5.45 5.39 5.39 3.27 3.25 3.22 3.22 -2.51 -2.50 -2.47 -2.47 -1.11 -1.11 -1.10 -1.09 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 5.519 5.519 5.519 5.519 10.811 10.811 10.811 10.811 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 13 15 14 4 5 8 9 2 3 6 7 13 12 15 14 5 4 9 8 C C C C O O O O O O O O C C C C O O O O 2.950 0.00 140 A 17.44 17.18 16.23 15.97 4.59 4.58 4.51 4.51 2.83 2.80 2.78 2.73 2.27 2.26 -2.26 -2.24 -2.03 -2.00 1.96 1.90 -1.51 -1.49 1.31 -1.19 -1.18 1.15 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 2 2 3 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x S S P:x P:x P:x P:x S S P:y P:y D:xy P:x P:x S S -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.582 -6.582 5.519 5.519 5.519 5.519 -6.582 -6.582 5.519 5.519 5.845 10.811 10.811 3.073 3.073 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 12 15 13 9 8 4 5 6 2 7 3 30 34 15 13 14 12 39 36 26 20 1 8 4 30 34 C C C C O O O O O O O O H H C C C C H H C C Ru O O H H 3.261 0.00 141 A 21.32 21.08 -10.16 -9.76 7.87 7.65 6.70 6.52 6.03 5.87 5.59 5.14 4.86 -4.46 4.27 4.04 -3.98 3.48 3.44 3.29 3.29 2.48 -2.45 2.29 -2.25 -1.99 -1.97 1.83 -1.81 -1.74 1.68 -1.67 -1.58 1.58 1.36 1.31 -1.14 -1.09 1.07 1.03 1 1 2 2 1 1 2 2 1 1 1 1 1 2 1 1 2 2 1 2 4 2 2 2 2 3 3 5 2 2 2 2 2 2 3 3 1 1 2 1 S S P:y P:y P:y P:y S S S S S S S P:y S S P:y P:x S P:x P:y P:x P:y P:x P:y S S S S S S S S S S S P:y P:y P:y S -6.582 -6.582 5.519 5.519 -5.048 -5.048 3.073 3.073 -6.582 -6.582 -6.582 -6.582 -6.582 5.519 -6.582 -6.582 5.519 5.519 -6.582 5.519 0.324 5.519 5.519 5.519 5.519 11.266 11.266 -4.103 3.073 3.073 3.073 3.073 3.073 3.073 43.500 43.500 -5.048 -5.048 5.519 -6.582 1.00 1.00 0.00 0.00 0.67 0.67 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 1.00 36 39 19 25 25 19 29 33 29 34 33 30 38 26 41 40 20 19 37 25 1 22 17 16 23 17 23 1 38 40 34 41 37 30 36 39 24 18 14 35 H H C C C C H H H H H H H C H H C C H C Ru C C C C C C Ru H H H H H H H H C C C H 3.314 0.00 142 A 21.05 20.68 15.99 15.88 14.88 14.09 -6.43 -6.29 -6.22 -6.19 -5.65 -5.28 4.93 -4.56 4.49 -4.27 -3.31 2.81 2.59 2.59 2.53 2.47 2.39 2.32 2.27 2.19 1.84 -1.70 -1.65 -1.58 1.58 -1.57 1.55 -1.54 1.54 1.49 1.44 1.43 -1.42 -1.41 1.38 -1.36 1.30 -1.29 -1.29 1.29 1.29 -1.17 -1.16 1.16 1.05 1 1 2 2 1 1 2 2 2 2 2 2 1 2 1 2 4 2 1 1 2 2 2 2 2 2 2 2 1 1 3 2 1 2 3 1 1 1 2 2 3 2 1 3 3 3 2 1 1 1 2 S S S S S S P:y P:x P:y P:x P:x P:x S P:y S P:y P:x P:y P:y P:y P:y P:x P:x P:x S P:x S P:y P:x P:x S P:y S P:x S S P:x P:x P:x P:x S P:x P:x S S S P:x P:y P:y P:x P:x -6.582 -6.582 3.073 3.073 -6.582 -6.582 5.519 5.519 5.519 5.519 5.519 5.519 -6.582 5.519 -6.582 5.519 0.324 5.519 -5.048 -5.048 5.519 5.519 5.519 5.519 3.073 5.519 3.073 5.519 -5.048 -5.048 43.500 5.519 -6.582 5.519 43.500 -6.582 -5.048 -5.048 5.519 5.519 43.500 5.519 -5.048 11.266 11.266 43.500 5.519 -5.048 -5.048 -5.048 5.519 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 1.00 0.00 0.00 1.00 0.67 0.67 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.67 0.67 0.67 0.00 31 35 31 35 30 34 21 27 27 21 20 26 33 20 29 26 1 19 20 26 25 18 24 15 39 13 36 23 20 26 31 17 32 22 35 28 15 13 16 23 30 17 25 21 27 34 25 27 21 19 19 H H H H H H C C C C C C H C H C Ru C C C C C C C H C H C C C H C H C H H C C C C H C C C C H C C C C C 3.363 0.00 143 A 30.89 30.42 30.05 29.33 -16.89 7.27 7.22 7.21 6.81 -3.20 -3.10 -3.10 -2.98 2.57 2.57 -2.21 2.13 -2.11 2.11 -2.11 -2.10 -2.04 -2.03 -2.00 -1.99 -1.95 -1.90 -1.89 -1.88 1.68 1.65 -1.34 -1.34 -1.29 -1.29 -1.25 -1.25 -1.23 -1.18 2 2 2 2 3 1 1 1 1 2 2 2 2 2 2 3 2 3 2 3 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 3 P:y P:y P:y P:y D:yz P:y P:y P:y P:y P:z P:z P:z P:z P:z P:z S P:z S P:z S P:y S S S P:y P:y S S P:y P:z P:z P:y P:y S P:y P:y S S S 5.519 5.519 5.519 5.519 5.845 -5.048 -5.048 -5.048 -5.048 10.811 10.811 10.811 10.811 5.519 5.519 23.286 5.519 23.286 5.519 23.286 10.811 23.286 -15.871 -15.871 10.811 10.811 -15.871 -15.871 10.811 5.519 5.519 10.811 10.811 11.266 10.811 10.811 11.266 11.266 11.266 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 12 15 14 1 13 12 15 14 7 3 6 2 21 27 4 22 9 16 5 3 8 12 14 7 2 15 13 6 23 17 5 9 12 4 8 15 14 13 C C C C Ru C C C C O O O O C C O C O C O O O C C O O C C O C C O O C O O C C C 3.556 0.00 144 A 8.95 8.76 6.09 6.05 5.98 5.92 5.83 5.76 5.74 5.36 5.29 5.28 5.13 5.13 5.12 5.00 -4.56 -4.50 -4.39 -4.34 3.88 -3.27 3.26 -3.16 2.46 2.28 2.21 2.09 2.07 2.05 2.04 1.98 1 1 1 1 1 1 2 2 2 2 2 1 2 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:z P:x P:z P:z P:z P:z P:z P:z P:z P:x P:z P:x P:z S S S P:z S P:z P:z P:z -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 5.519 5.519 5.519 5.519 -5.048 5.519 -5.048 -5.048 -5.048 8.878 8.878 5.519 5.519 5.519 5.519 5.519 5.519 3.073 3.073 3.073 5.519 3.073 -7.353 5.519 -7.353 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 18 24 21 16 27 22 21 27 13 22 16 17 12 23 20 26 10 11 20 26 14 17 15 23 37 41 40 24 38 10 18 11 C C C C C C C C C C C C C C C C N N C C C C C C H H H C H N C N 3.568 0.00 145 A 19.15 18.96 9.33 9.25 -8.00 -7.97 5.30 5.26 -4.11 -4.02 3.90 3.76 3.75 3.61 3.60 3.07 3.02 2.93 2.93 2.77 2.74 2.68 2.53 2.51 2.43 -2.29 -2.29 2.20 2.14 2.05 2.02 1.72 1.70 1.69 1.65 -1.61 -1.59 1.55 -1.47 1.46 1.37 1.36 -1.34 -1.31 -1.29 -1.27 -1.26 -1.20 -1.18 1.07 1.07 2 2 1 1 3 3 1 1 2 2 2 2 2 1 1 2 2 2 2 1 1 2 2 2 2 3 3 1 1 2 2 2 2 1 1 1 1 1 2 1 2 2 2 2 2 2 2 2 2 1 1 P:x P:x P:x P:x S S S S P:y P:y P:x P:y P:y S S P:y P:y S S P:y P:y P:y S S P:y S S P:x P:x P:x P:x S S P:y P:y P:y P:y P:y S P:y P:x P:x S P:x S P:x S P:x P:x P:x P:x 5.519 5.519 -5.048 -5.048 11.266 11.266 -6.582 -6.582 5.519 5.519 5.519 5.519 5.519 -6.582 -6.582 5.519 5.519 -15.871 -15.871 -5.048 -5.048 5.519 3.073 3.073 5.519 15.427 15.427 -5.048 -5.048 5.519 5.519 -15.871 -15.871 -5.048 -5.048 -5.048 -5.048 -5.048 3.073 -5.048 5.519 5.519 3.073 8.878 3.073 8.878 3.073 5.519 5.519 -5.048 -5.048 0.00 0.00 0.67 0.67 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 2.00 2.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 0.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 19 25 19 25 18 24 28 32 26 20 15 23 17 30 34 21 27 22 16 27 21 25 35 31 19 11 10 24 18 24 18 24 18 23 17 26 20 25 37 19 13 14 41 10 40 11 38 20 26 17 23 C C C C C C H H C C C C C H H C C C C C C C H H C N N C C C C C C C C C C C H C C C H N H N H C C C C 3.889 0.00 146 A -11.91 10.37 10.27 9.04 9.01 -7.92 -7.85 5.12 4.90 4.56 4.55 4.39 3.83 3.79 3.74 3.12 2.98 2.90 2.72 2.70 2.66 2.41 2.35 2.32 2.26 -2.21 -2.20 2.11 1.96 1.95 1.83 1.49 1.49 1.46 1.40 1.39 -1.39 -1.24 -1.19 1.19 1.18 1.15 -1.11 -1.11 1.09 1.07 1.05 1.04 -1.03 1.01 5 1 1 2 2 3 3 2 2 2 2 1 1 1 1 2 2 1 3 1 1 1 2 2 6 3 3 1 1 1 1 2 2 1 3 1 2 3 2 2 2 1 3 2 1 2 1 1 2 2 S P:x P:x P:x P:x S S P:z P:z S S P:z P:y P:z P:y P:z P:z P:z D:z2 P:y P:y P:z P:y P:y S S S S S S S P:y P:y P:x D:x2-y2 P:x P:y S P:y P:x P:x S S P:y S S P:x P:x P:y S -4.103 -5.048 -5.048 5.519 5.519 11.266 11.266 5.519 5.519 -15.871 -15.871 -5.048 -5.048 -5.048 -5.048 5.519 5.519 -5.048 5.845 -5.048 -5.048 -5.048 5.519 5.519 1.310 15.427 15.427 -6.582 -6.582 -6.582 -6.582 5.519 5.519 -5.048 5.845 -5.048 5.519 23.286 5.519 5.519 5.519 -6.582 23.286 5.519 -6.582 3.073 -7.353 -7.353 5.519 3.073 1.00 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.67 0.67 0.67 0.67 0.00 0.00 0.67 0.00 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1 25 19 25 19 24 18 12 13 24 18 12 16 13 22 14 15 14 1 27 21 15 16 22 1 10 11 28 32 36 39 27 21 17 1 23 17 5 23 23 17 35 4 26 31 29 11 10 20 33 Ru C C C C C C C C C C C C C C C C C Ru C C C C C Ru N N H H H H C C C Ru C C O C C C H O C H H N N C H 3.914 0.00 147 A 10.36 10.34 8.30 8.29 6.94 6.92 5.65 5.65 4.73 4.73 4.70 -4.55 4.53 4.47 -4.44 4.26 3.57 -3.46 3.44 -3.44 3.37 2.61 2.58 -2.39 2.38 -2.36 2.30 1.72 -1.60 1.56 1.46 1.38 1.36 1.19 -1.05 -1.04 -1.02 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 2 2 2 2 1 1 2 1 2 1 1 3 1 2 1 2 1 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z S S P:z S P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S S S P:z S P:z S P:z P:z P:z -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 3.073 5.519 3.073 3.073 5.519 3.073 0.324 5.519 5.519 5.519 5.519 -7.353 -7.353 5.519 -5.048 5.519 -5.048 -6.582 23.286 -6.582 5.519 -6.582 5.519 -6.582 5.519 5.519 5.519 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.67 0.00 0.67 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 18 24 26 20 17 23 21 27 22 16 37 25 41 40 19 38 1 20 15 26 14 11 10 17 15 23 14 38 9 40 13 41 12 37 27 21 24 C C C C C C C C C C H C H H C H Ru C C C C N N C C C C H O H C H C H C C C Nov14-2022 11:08:55 Nodes: 1 Procs: 1 Nov14-2022 11:08:55 Nodes: 1 Procs: 1 0 Nov14-2022 11:08:55 Nodes: 1 Procs: 1 Nov14-2022 11:08:56 Nodes: 1 Procs: 1 Nitrogen (TZ2P) 0 Nov14-2022 11:08:56 Nodes: 1 Procs: 1 Nov14-2022 11:08:57 Nodes: 1 Procs: 1 Carbon (TZ2P) 0 Nov14-2022 11:08:57 Nodes: 1 Procs: 1 Nov14-2022 11:08:58 Nodes: 1 Procs: 1 Oxygen (TZ2P) 0 Nov14-2022 11:08:59 Nodes: 1 Procs: 1 Nov14-2022 11:08:59 Nodes: 1 Procs: 1 Ruthenium (TZ2P, all electron) 0 Nov14-2022 11:09:05 Nodes: 1 Procs: 12 *** (NO TITLE) *** -1