C(S) -2 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 11:24:10 Oxygen (TZP, 1s frozen) SINGLE POINT DFT B3LYP == Not Default == TZP TZP 1175.1903999999995 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5/rA:21nWWWWWO3O1O1OOOOO1O1O1O1OOO1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s4s5;s5;s2s3;s1s4;/rC:2.5596,.1955,0;-2.4433,-.017,0;-.0814,.881,-2.0929;-.0814,.881,2.0929;.0836,-1.9457,0;-.2207,.4008,0;4.2826,.3255,0;-4.1759,.017,0;1.9067,.866,-1.5893;-2.0393,.5938,1.7351;2.1332,-1.5737,0;-1.9776,-1.7865,0;-.1568,2.6229,-2.0039;-.1568,2.6229,2.0039;-.0132,.5492,-3.8076;-.0132,.5492,3.8076;.1026,-1.352,-1.7592;.1026,-1.352,1.7592;.1611,-3.6857,0;-2.0393,.5938,-1.7351;1.9067,.866,1.5893;/R:/0/N:7,19,8,13,15,14,16,11,9,21,12,17,18,20,10,6,1,5,2,3,4/E:(4,5,6,7)(9,10)(12,13)(14,15)(20,21)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,16.3 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 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-26.243 -26.243 -26.243 -4.351 -26.243 -26.243 -4.351 -26.243 -4.351 -4.351 2.00 2.00 2.00 2.00 0.80 2.00 2.00 0.80 2.00 0.80 0.80 10 6 11 17 2 15 19 3 8 3 5 O O O O W O O W O W W -25.544 2.00 25 AAA 69.91 23.43 1.40 1 1 1 S S D:yz -26.243 -26.243 -4.351 2.00 2.00 0.80 10 9 2 O O W -25.223 2.00 38 AA 71.28 8.85 5.14 4.02 1.91 1.79 1.69 1.54 1.26 1 1 1 1 1 1 1 1 1 S S S D:x2-y2 S S D:z2 P:x S -26.243 -26.243 -26.243 -4.351 -26.243 -26.243 -4.351 -45.483 -26.243 2.00 2.00 2.00 0.80 2.00 2.00 0.80 2.00 2.00 7 17 8 1 9 13 1 1 19 O O O W O O W W O -25.169 2.00 39 AA 44.67 21.11 13.62 3.74 3.51 2.76 1.36 1.19 1.16 1.14 1 1 1 1 1 1 1 1 1 1 S S S S S D:x2-y2 S S D:z2 D:x2-y2 -26.243 -26.243 -26.243 -26.243 -26.243 -4.351 -26.243 -26.243 -4.351 -4.351 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 0.80 0.80 8 17 7 13 19 2 11 9 2 1 O O O O O W O O W W -24.947 2.00 40 AA 32.80 28.68 13.78 8.04 5.13 3.54 2.04 1.40 1.39 -1.22 1.09 1 1 1 1 1 1 1 1 1 2 1 S S S S S D:z2 D:z2 D:x2-y2 S P:x S -26.243 -26.243 -26.243 -26.243 -26.243 -4.351 -4.351 -4.351 -26.243 0.098 -26.243 2.00 2.00 2.00 2.00 2.00 0.80 0.80 0.80 2.00 0.00 2.00 8 17 6 15 13 3 5 2 19 2 7 O O O O O W W W O W O -24.803 2.00 26 AAA 51.52 19.94 18.01 5.34 1.47 1 1 1 1 1 S S S D:x2-y2 S -26.243 -26.243 -26.243 -4.351 -26.243 2.00 2.00 2.00 0.80 2.00 13 17 15 3 10 O O O W O -24.764 2.00 41 AA 67.69 13.77 6.97 3.50 2.46 2.12 1.37 -1.35 1.08 1 1 1 1 1 1 1 2 1 S S S D:x2-y2 S D:z2 P:y P:y D:x2-y2 -26.243 -26.243 -26.243 -4.351 -26.243 -4.351 -45.483 0.098 -4.351 2.00 2.00 2.00 0.80 2.00 0.80 2.00 0.00 0.80 19 13 15 5 17 5 5 5 3 O O O W O W W W W -24.494 2.00 27 AAA 72.28 13.12 7.64 4.40 1.22 1 1 1 1 1 S S D:z2 S P:z -26.243 -26.243 -4.351 -26.243 -45.483 2.00 2.00 0.80 2.00 2.00 15 13 3 17 3 O O W O W -24.477 2.00 42 AA 48.89 14.16 13.86 12.46 2.82 2.17 1.61 1 1 1 1 1 1 1 S S S S S D:z2 D:x2-y2 -26.243 -26.243 -26.243 -26.243 -26.243 -4.351 -4.351 2.00 2.00 2.00 2.00 2.00 0.80 0.80 13 15 17 19 6 5 3 O O O O O W W -24.296 2.00 43 AA 57.10 17.00 11.27 5.21 2.84 1.60 1.24 1 1 1 1 1 1 1 S S S S D:z2 S P:z -26.243 -26.243 -26.243 -26.243 -4.351 -26.243 -45.483 2.00 2.00 2.00 2.00 0.80 2.00 2.00 15 13 6 17 3 8 3 O O O O W O W -24.089 2.00 28 AAA 68.76 25.97 1.76 1 1 1 S S D:yz -26.243 -26.243 -4.351 2.00 2.00 0.80 17 13 5 O O W -13.728 2.00 44 AA 25.68 13.29 11.05 9.29 7.91 5.94 4.42 3.46 2.69 2.30 1.85 1.45 1.26 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:x P:z P:z D:x2-y2 D:z2 D:z2 P:y D:z2 P:y P:x D:x2-y2 D:x2-y2 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -4.351 -9.877 -4.351 -9.877 -9.877 4.572 -4.351 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.00 0.80 9 10 10 9 3 1 2 10 3 9 11 3 1 O O O O W W W O W O O W W -13.405 2.00 45 AA 21.47 21.32 7.75 5.55 5.55 5.04 4.51 3.95 3.03 2.75 2.28 1.97 1.92 1.31 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y D:x2-y2 D:z2 D:x2-y2 D:x2-y2 P:y P:y P:y D:z2 D:z2 P:y P:y D:xy D:x2-y2 -9.877 -9.877 -9.877 -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -4.351 -4.351 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 12 11 11 1 5 5 2 12 9 6 1 2 10 17 2 3 O O O W W W W O O O W W O O W W -13.310 2.00 46 AA 26.62 10.05 7.78 6.89 5.58 5.06 3.85 3.53 3.50 3.42 2.98 2.43 2.00 1.55 1.45 1.41 1.34 1.30 -1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 P:x P:x P:x D:xz P:x D:x2-y2 D:z2 P:x D:x2-y2 D:xy P:x D:z2 P:x P:z S P:x P:x P:x D:xz -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -4.351 -9.877 -4.351 -4.351 -9.877 -4.351 -9.877 -9.877 -26.243 0.098 -9.877 0.098 4.572 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 2.00 0.00 1.33 0.00 0.00 6 10 9 3 8 2 2 7 1 5 12 1 11 9 8 2 17 1 3 O O O W O W W O W W O W O O O W O W W -13.267 2.00 29 AAA 37.54 8.76 7.65 6.43 4.93 4.85 3.12 2.83 2.80 2.67 2.47 2.38 1.15 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z D:xz P:x D:z2 D:yz P:z P:z D:yz P:y P:z P:y P:z P:z S -9.877 -4.351 -9.877 -4.351 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -26.243 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 2.00 6 2 10 3 3 10 17 5 17 15 15 8 9 15 O W O W W O O W O O O O O O -13.078 2.00 30 AAA 23.31 21.20 12.64 11.82 7.80 4.88 4.29 3.32 2.87 1 1 1 1 1 1 1 1 1 P:z P:x D:yz P:x D:x2-y2 P:z P:z D:z2 D:yz -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -9.877 -4.351 -4.351 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 9 9 1 10 3 10 11 3 2 O O W O W O O W W -12.864 2.00 47 AA 17.92 13.59 9.96 6.92 5.70 5.53 4.99 4.35 3.44 2.49 1.86 1.79 1.77 1.67 1.56 1.54 1.50 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:y P:y P:y D:x2-y2 D:xy P:y P:y D:z2 D:z2 D:yz D:x2-y2 P:y P:y P:x P:y P:z P:z D:xy S -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -4.351 -4.351 -4.351 -4.351 -9.877 0.098 -9.877 -9.877 -9.877 -9.877 -4.351 -26.243 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.00 1.33 1.33 1.33 1.33 0.80 2.00 6 17 12 5 2 11 19 5 3 3 3 13 5 11 8 13 15 5 19 O O O W W O O W W W W O W O O O O W O -12.713 2.00 31 AAA 11.17 10.63 10.38 8.78 7.97 7.68 6.03 5.94 5.48 5.09 5.07 4.48 2.98 2.13 1.83 1.54 -1.37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:z P:z P:x P:y D:yz D:xz D:xy P:x D:xz D:yz P:y P:x P:z P:z D:xz P:x D:xz -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -4.351 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 4.572 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.00 12 11 17 9 2 5 3 10 1 1 10 9 10 7 2 13 5 O O O O W W W O W W O O O O W O W -12.527 2.00 48 AA 11.32 10.95 10.66 10.48 7.40 6.68 5.64 5.02 3.08 3.03 2.69 2.57 2.38 2.01 1.35 1.24 1.13 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:y P:y P:y P:y P:z D:z2 D:z2 P:z D:x2-y2 D:xy D:x2-y2 P:x P:x P:x P:x D:xy P:y D:z2 P:x -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 4.572 -9.877 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.00 1.33 11 12 10 9 10 2 1 9 2 3 1 12 13 9 19 1 7 2 10 O O O O O W W O W W W O O O O W O W O -12.426 2.00 49 AA 11.76 10.53 7.13 7.09 6.04 5.99 5.64 5.36 4.71 4.64 3.68 3.09 2.93 2.69 2.35 2.12 2.02 1.84 1.73 1.28 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy P:y D:xy P:y D:xy P:x P:x P:y P:y P:x P:y D:xy P:x P:y P:x P:x D:xz P:y P:x D:z2 P:z -4.351 -9.877 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -9.877 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1 11 5 9 2 11 12 7 12 9 10 3 19 8 10 17 3 17 13 1 9 W O W O W O O O O O O W O O O O W O O W O -12.264 2.00 32 AAA 19.31 17.85 13.25 8.12 7.65 6.96 5.66 4.90 3.49 2.90 1.83 1.51 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z D:xz P:z D:yz D:xz P:x P:z P:x P:y D:xz S P:z P:y -9.877 -9.877 -4.351 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 -26.243 -9.877 -9.877 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 2.00 1.33 1.33 10 9 1 7 2 3 9 12 15 9 2 9 8 10 O O W O W W O O O O W O O O -12.110 2.00 50 AA 19.67 15.87 11.02 7.98 7.98 4.24 3.67 3.39 3.10 2.63 2.45 2.19 1.76 1.52 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:x P:x P:x D:xz D:x2-y2 P:x P:x D:x2-y2 P:x D:xy S -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -4.351 -9.877 -4.351 -26.243 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 2.00 10 9 12 11 12 11 6 3 2 9 15 1 19 5 10 O O O O O O O W W O O W O W O -12.054 2.00 51 AA 20.81 12.14 7.16 6.21 5.31 4.42 4.17 3.82 3.82 3.22 3.09 2.94 2.84 2.68 1.97 1.35 1.26 1.23 1.17 1.11 1.11 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z P:y P:y D:xy P:y D:z2 P:x P:y P:y D:xy D:yz P:y D:x2-y2 P:y P:y P:z S S D:z2 P:x D:z2 P:z -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -26.243 -26.243 -4.351 -9.877 4.572 -9.877 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 2.00 2.00 0.80 1.33 0.00 1.33 17 17 13 1 12 5 11 7 15 2 3 11 3 6 8 9 13 17 3 10 5 13 O O O W O W O O O W W O W O O O O O W O W O -11.640 2.00 52 AA 9.38 7.03 6.98 6.79 6.51 6.18 5.97 5.59 5.58 5.38 4.87 3.28 2.97 2.97 2.33 1.60 1.43 1.38 1.27 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz P:y P:y P:y P:x P:z D:xy P:z P:z P:y P:y D:xy P:y P:y D:x2-y2 P:x P:y P:x P:y D:x2-y2 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 3 6 8 12 12 13 2 15 17 11 7 1 15 19 5 11 9 10 10 1 W O O O O O W O O O O W O O W O O O O W -11.574 2.00 33 AAA 13.44 11.37 10.28 7.44 6.00 5.91 5.85 5.36 4.49 4.13 3.87 3.58 3.17 2.62 2.58 1.31 1.24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z D:xz P:z P:z D:xz D:yz P:z P:z P:y P:z P:z D:yz P:y D:z2 P:z D:xz -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -4.351 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 10 8 2 17 7 1 5 10 9 15 19 6 3 9 3 13 3 O O W O O W W O O O O O W O W O W -11.386 2.00 34 AAA 18.03 17.01 8.57 8.13 6.92 4.76 4.14 3.97 3.01 2.52 2.16 2.10 2.08 1.89 1.38 1.32 1.29 1.13 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 P:y P:y D:x2-y2 P:z D:z2 D:yz P:y P:z P:y P:x P:z D:x2-y2 S D:z2 D:yz P:z S P:y P:z S -9.877 -9.877 -4.351 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 4.572 -26.243 4.572 -4.351 -9.877 -26.243 -9.877 -9.877 -26.243 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.00 2.00 0.00 0.80 1.33 2.00 1.33 1.33 2.00 13 17 3 15 3 5 9 19 10 9 13 3 13 3 3 11 17 15 9 15 O O W O W W O O O O O W O W W O O O O O -11.192 2.00 53 AA 32.27 18.57 9.86 4.56 3.74 3.56 2.39 2.27 2.22 2.00 1.58 1.56 1.37 1.30 1.09 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:y D:x2-y2 S D:z2 D:x2-y2 P:x P:y P:z S P:y P:z D:z2 D:yz -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -26.243 -4.351 -4.351 -9.877 -9.877 -9.877 -26.243 -9.877 -9.877 -4.351 -4.351 1.33 1.33 1.33 1.33 1.33 0.80 2.00 0.80 0.80 1.33 1.33 1.33 2.00 1.33 1.33 0.80 0.80 7 8 9 10 11 1 7 1 2 6 12 13 8 7 15 2 3 O O O O O W O W W O O O O O O W W -11.118 2.00 35 AAA 16.55 11.90 8.16 7.70 6.31 5.29 4.97 4.83 4.22 4.20 2.79 2.52 2.23 1.95 1.60 1.54 1.36 1.31 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y D:yz P:z P:z P:y P:x P:z P:x D:x2-y2 P:y D:yz P:z P:y P:z P:x P:z S D:yz -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -26.243 -4.351 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 2.00 0.80 15 13 3 17 13 15 9 6 10 3 17 5 19 10 8 13 9 15 1 O O W O O O O O O W O W O O O O O O W -11.023 2.00 54 AA 15.72 13.60 10.10 8.01 7.45 6.94 5.39 4.96 4.05 3.76 3.34 3.12 2.92 -1.44 1.34 1.17 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 D:xy P:x P:x P:y P:x P:y P:x P:z P:z P:x P:x P:y P:y D:xy P:x P:y P:x D:xy -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 4.572 -9.877 -9.877 -9.877 -4.351 0.80 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 1.33 1.33 1.33 0.80 3 13 11 9 12 10 9 10 9 10 15 7 8 3 17 12 7 1 W O O O O O O O O O O O O W O O O W -10.944 2.00 36 AAA 17.14 15.24 12.65 12.01 5.28 4.69 2.99 2.63 2.52 2.30 2.22 2.10 2.06 1.94 1.92 1.77 1.65 1.14 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:z P:x P:z P:y D:yz P:z P:x P:y D:yz D:xz D:yz D:z2 P:y D:xy P:z P:x P:y P:z D:z2 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -4.351 -4.351 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 4.572 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.00 12 9 11 9 2 19 13 17 5 3 1 3 10 3 15 15 13 9 3 O O O O W O O O W W W W O W O O O O W -10.891 2.00 37 AAA 21.81 17.60 12.07 9.33 5.89 5.41 2.95 2.54 2.53 2.11 1.58 1.53 1.53 1.36 1.23 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x D:xy P:z P:x P:z P:y P:y P:z P:y D:yz D:xz P:x P:z D:xz P:z P:x -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 10 13 3 11 10 10 9 17 15 13 1 3 15 6 2 7 9 O O W O O O O O O O W W O O W O O -10.724 2.00 38 AAA 10.12 8.94 8.80 8.76 7.82 6.95 5.72 5.35 4.29 3.93 3.75 3.40 2.79 2.74 2.25 1.92 1.89 1.76 1.55 1.30 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z D:xz P:x P:x P:z P:x P:z D:yz P:z P:z P:z D:yz P:y P:z P:z P:y P:z P:z D:xy D:yz P:x -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 11 5 9 17 10 10 13 3 12 19 15 5 15 9 7 9 17 8 3 2 13 O W O O O O O W O O O W O O O O O O W W O -10.719 2.00 55 AA 39.42 11.13 9.70 6.71 5.33 3.35 2.66 2.62 1.96 1.61 1.51 1.19 1.13 1.11 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:y P:z P:z D:yz D:x2-y2 P:y S P:x D:z2 D:z2 D:x2-y2 P:y P:y P:y -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -26.243 -9.877 -4.351 -4.351 4.572 -9.877 -9.877 -9.877 1.33 1.33 1.33 0.80 0.80 1.33 2.00 1.33 0.80 0.80 0.00 1.33 1.33 1.33 19 15 13 3 5 13 19 7 3 5 5 15 6 11 O O O W W O O O W W W O O O -10.620 2.00 39 AAA 13.41 11.80 9.34 8.97 7.94 7.77 5.69 4.58 4.39 3.90 3.09 2.77 2.68 2.19 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z D:yz D:yz P:z P:z P:z P:z P:y P:y D:xz P:x P:x P:z P:z -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 19 13 5 3 17 12 10 6 15 13 5 10 17 7 15 O O W W O O O O O O W O O O O -10.587 2.00 56 AA 33.58 13.67 11.59 5.98 5.62 4.91 3.04 2.03 1.90 1.31 1.31 1.06 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:x P:x D:xz P:x P:x P:x D:x2-y2 S P:x P:x D:x2-y2 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -26.243 -9.877 -9.877 4.572 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 2.00 1.33 1.33 0.00 8 10 7 3 12 15 9 2 8 17 11 2 O O O W O O O W O O O W -10.383 2.00 57 AA 15.58 11.00 10.40 7.20 5.22 4.32 3.85 3.78 3.74 3.61 3.60 3.05 2.62 1.89 1.69 1.52 1.48 1.17 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:y P:y P:z P:z D:z2 P:y P:y D:yz P:x P:z P:y P:x P:x P:y D:z2 D:z2 D:x2-y2 P:y P:x P:z -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 4.572 -4.351 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.00 0.80 1.33 1.33 1.33 13 15 15 17 3 10 17 3 7 13 9 10 9 12 5 3 3 6 8 9 O O O O W O O W O O O O O O W W W O O O -10.250 2.00 58 AA 11.34 10.76 9.62 8.97 7.39 7.07 6.85 6.13 5.99 3.82 2.06 1.42 1.28 1.22 1.21 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:z P:z P:x P:y P:y D:xy D:xy P:y P:z P:y P:x P:y P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 11 19 9 10 7 7 10 5 1 12 15 15 15 8 10 13 O O O O O O O O W W O O O O O O O -10.138 2.00 59 AA 15.43 10.67 9.69 8.67 7.83 6.76 6.37 3.40 3.39 2.25 2.08 2.06 2.02 1.99 1.95 1.49 1.24 1.21 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:x P:z P:x P:x D:yz P:z P:y P:z P:z P:y D:z2 P:z P:x D:z2 P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 9 15 10 10 13 9 7 3 17 11 10 9 12 3 15 8 1 19 O O O O O O O W O O O O O W O O W O -10.087 2.00 60 AA 17.96 15.78 7.86 7.85 6.45 5.15 5.04 4.20 3.92 3.40 2.81 2.27 1.80 1.77 1.69 1.34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y D:xy P:z P:y P:y D:xy P:x P:x P:z P:x P:x D:xz P:y D:xy P:x -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 19 8 5 9 7 10 2 12 13 10 15 9 3 9 3 8 O O W O O O W O O O O O W O W O -10.037 2.00 40 AAA 23.23 19.54 16.65 13.61 6.59 4.92 3.20 3.00 2.73 1.53 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z D:xz P:x D:xz P:x D:xy D:xz P:x -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -4.351 -4.351 -9.877 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 15 8 7 3 13 2 10 3 1 9 O O O W O W O W W O -9.883 2.00 61 AA 31.83 26.28 14.95 5.49 2.37 1.91 1.59 1.35 1.16 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y D:x2-y2 P:x D:z2 S S S D:z2 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -26.243 -26.243 -26.243 -4.351 1.33 1.33 1.33 1.33 0.80 1.33 0.80 2.00 2.00 2.00 0.80 13 15 17 15 3 10 5 17 13 15 3 O O O O W O W O O O W -9.525 2.00 41 AAA 15.02 14.88 14.20 12.78 8.03 5.52 4.78 3.39 3.23 2.91 2.66 2.59 1.86 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:y P:z P:z P:z P:z P:z P:z P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 10 9 12 11 13 9 15 17 8 19 10 17 7 O O O O O O O O O O O O O -9.500 2.00 62 AA 22.74 21.36 8.38 6.69 4.21 3.95 3.68 3.66 3.04 2.84 2.64 2.17 1.79 1.31 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:x P:y P:z P:z P:y P:y P:x P:x D:xy D:xy -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 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 0.80 0.80 7 8 6 19 9 10 11 10 15 12 13 9 11 2 1 O O O O O O O O O O O O O W W -9.376 2.00 63 AA 37.14 16.97 15.79 5.80 5.18 1.80 1.79 1.60 1.42 1.23 1.22 1.15 1 1 1 1 1 1 1 2 1 1 1 1 P:x P:x P:x D:xz P:x P:x P:x P:x D:xy P:x P:z P:y -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 0.098 -4.351 -9.877 -9.877 -9.877 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.00 0.80 1.33 1.33 1.33 15 19 6 3 8 13 17 3 5 7 9 12 O O O W O O O W W O O O -9.363 2.00 42 AAA 19.02 14.26 9.89 9.72 9.20 6.27 5.98 4.15 3.34 2.76 2.42 1.86 1.39 1.29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:z P:y P:y P:z P:z P:z P:z P:y P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 7 8 13 15 15 9 10 9 13 6 10 17 9 10 O O O O O O O O O O O O O O -9.131 2.00 43 AAA 22.73 20.08 10.49 5.66 5.30 4.64 4.33 3.72 3.52 3.21 2.52 2.28 2.05 1.95 1.51 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z P:x P:y D:xz P:z P:z P:y D:yz D:yz P:z D:xy P:z D:xz -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -4.351 -9.877 -4.351 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 15 17 9 11 10 10 5 12 8 9 2 1 7 3 9 3 O O O O O O W O O O W W O W O W -9.122 2.00 64 AA 20.91 15.80 10.86 7.15 6.25 5.17 4.40 3.81 3.55 3.21 2.37 1.89 1.75 1.38 1.35 1.29 1.22 1.12 1.08 1 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:x P:y P:x P:z P:z P:z P:x P:x P:z P:z P:y P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 1.33 1.33 1.33 6 19 7 11 17 9 13 13 19 15 9 13 12 11 10 17 15 12 8 O O O O O O O O O O O O O O O O O O O -9.027 2.00 65 AA 20.75 18.77 9.39 8.60 8.12 7.29 5.90 5.61 3.66 1.60 1.54 1.20 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y P:x P:x P:x P:x P:y P:y P:x P:x D:xy -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 8 19 7 12 12 15 6 11 11 6 13 8 5 O O O O O O O O O O O O W -8.840 2.00 66 AA 44.79 20.77 6.00 4.19 3.06 2.71 1.87 1.53 1.48 1.38 1.29 1.18 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y D:xy P:x P:y P:z P:x P:y P:x P:x P:y P:y -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 10 9 3 10 6 10 11 12 6 9 19 17 O O O W O O O O O O O O O -8.793 2.00 44 AAA 16.69 12.11 11.55 8.30 7.30 6.55 6.17 5.69 4.43 2.85 2.81 2.72 2.45 1.64 1.47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:y P:x P:z P:z P:z P:x P:y P:x P:x P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 7 6 15 9 15 13 9 19 13 9 13 10 17 17 15 O O O O O O O O O O O O O O O -8.613 2.00 45 AAA 16.49 14.96 9.72 9.47 9.23 6.44 4.83 4.29 4.12 3.20 2.87 2.65 2.32 2.01 1.40 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:y P:x P:z P:x P:y P:z P:z P:z P:z P:z D:xz P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 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 0.80 1.33 8 13 15 10 10 10 19 17 9 6 13 15 7 17 5 12 O O O O O O O O O O O O O O W O -8.596 2.00 46 AAA 22.29 17.91 14.72 8.85 8.19 6.53 6.02 5.76 2.44 2.44 1.32 1.29 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:y P:z P:z P:y P:z P:y P:z P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 17 17 13 9 11 19 10 13 15 12 9 8 O O O O O O O O O O O O -8.522 2.00 67 AA 26.21 12.18 10.92 10.53 10.41 8.84 5.53 2.92 2.58 1.83 1.79 1.55 1.43 -1.31 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:x P:x P:z P:z P:x P:x P:y P:z P:z P:y P:y P:y P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 10.312 -9.877 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 1.33 6 15 9 10 9 10 8 17 13 15 7 10 6 6 17 O O O O O O O O O O O O O O O -8.366 2.00 47 AAA 22.06 19.27 15.11 11.43 9.22 6.55 6.16 1.95 1.84 1.53 1.50 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y P:z P:x P:y P:z D:xz P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 13 17 12 10 11 15 9 9 5 10 9 O O O O O O O O W O O -8.235 2.00 68 AA 29.66 21.07 17.38 6.71 5.68 5.18 3.90 3.58 2.61 1.35 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:z P:y P:x P:z P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 15 17 15 17 6 6 10 10 17 O O O O O O O O O O -8.140 2.00 69 AA 78.15 3.23 2.83 2.11 1.98 1.54 1.17 1.07 1 1 1 2 1 1 1 1 P:x P:x P:y P:x P:x P:y P:x P:x -9.877 -9.877 -9.877 0.098 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 17 11 10 5 12 9 6 15 O O O W O O O O -8.068 2.00 48 AAA 31.10 26.86 13.88 13.54 8.09 3.35 -1.08 1 1 1 1 1 1 2 P:z P:y P:z P:z P:z P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 10.312 1.33 1.33 1.33 1.33 1.33 1.33 0.00 19 17 17 6 15 13 6 O O O O O O O -7.914 2.00 49 AAA 43.51 37.21 9.06 4.94 3.31 1.39 1 1 1 1 1 1 P:y P:z P:y P:z P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 15 13 17 17 15 6 O O O O O O -7.847 2.00 70 AA 21.49 20.49 17.44 17.25 14.62 5.53 -1.04 1 1 1 1 1 1 2 P:y P:y P:y P:z P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 10.312 1.33 1.33 1.33 1.33 1.33 1.33 0.00 15 17 6 17 13 13 6 O O O O O O O -2.685 0.00 71 AA 20.03 10.46 8.85 8.32 6.31 4.02 3.96 3.82 3.65 3.63 2.12 1.99 1.94 1.88 1.83 1.58 1.44 1.11 1.04 1.01 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 D:xy D:x2-y2 D:z2 D:xy P:y P:x P:y P:x D:xy D:xy S P:y D:xy P:x D:z2 P:y P:y D:x2-y2 P:y D:x2-y2 -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -6.205 -9.877 4.572 -9.877 -4.351 0.098 -9.877 -4.351 -9.877 -4.351 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 2.00 1.33 0.00 1.33 0.80 0.00 1.33 0.80 1.33 0.80 2 2 2 5 8 12 10 19 1 3 2 7 2 13 1 2 6 3 9 5 W W W W O O O O W W W O W O W W O W O W -2.589 0.00 50 AAA 23.46 22.26 14.44 8.68 5.59 3.44 3.42 2.57 2.09 1.67 1.66 1.50 1.44 1.17 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 D:xz D:xy D:xz P:x P:x P:x D:xz D:xz P:z P:z P:z P:x P:y P:x D:xz -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 4.572 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.00 5 3 3 13 17 15 1 2 7 8 11 10 10 9 5 W W W O O O W W O O O O O O W -2.521 0.00 72 AA 18.14 15.61 12.68 8.05 6.33 4.50 4.36 4.33 4.20 2.50 1.97 1.75 1.51 1.47 1.32 1.30 1.28 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 D:xy D:xy D:z2 P:x D:x2-y2 P:y P:y D:xy P:x P:x D:x2-y2 D:xy P:x P:x D:xy P:y P:x -4.351 -4.351 -4.351 -9.877 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 4.572 -9.877 -9.877 4.572 0.098 -9.877 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.00 1.33 1.33 0.00 0.00 1.33 1 3 1 13 1 9 7 5 11 19 5 1 9 12 3 1 15 W W W O W O O W O O W W O O W W O -2.462 0.00 51 AAA 19.07 16.99 13.83 9.75 6.58 6.32 4.02 3.88 3.07 2.82 2.37 1.42 1.22 1.15 -1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 D:yz D:xz P:x D:yz D:xz D:xy D:xz P:x P:z P:z P:y P:x P:z P:x P:x P:z -4.351 -4.351 -9.877 -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 10.312 -9.877 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1 5 17 2 1 3 2 13 11 7 9 9 8 10 17 10 W W O W W W W O O O O O O O O O -2.296 0.00 52 AAA 24.01 14.60 11.32 7.46 5.08 4.24 3.76 3.30 3.28 3.13 2.45 1.68 1.59 1.56 1.43 1.25 1.02 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 D:yz D:yz D:xz P:z D:xz P:z P:y P:z D:xy P:y P:z D:xz D:xz D:yz D:x2-y2 P:x P:x -4.351 -4.351 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 4.572 -4.351 4.572 -4.351 -9.877 -9.877 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.00 0.80 0.00 0.80 1.33 1.33 2 1 2 12 1 8 9 11 3 10 7 2 3 2 3 13 15 W W W O W O O O W O O W W W W O O -2.220 0.00 73 AA 18.09 16.50 16.16 8.46 7.93 6.55 6.08 3.81 2.49 1.65 1.41 1.32 1.13 1.02 1 1 1 1 1 1 1 1 1 2 2 2 1 1 D:xy D:xy D:xz D:xy P:x P:y P:x P:y D:xy D:xy D:xy D:xz D:z2 P:y -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 4.572 4.572 4.572 -4.351 -9.877 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.00 0.00 0.00 0.80 1.33 5 2 3 1 19 8 15 7 3 5 2 3 1 10 W W W W O O O O W W W W W O -2.003 0.00 53 AAA 32.57 17.59 8.14 7.72 7.63 4.82 3.32 3.14 2.40 1.84 1.64 1.44 1.43 1.41 -1.29 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 D:xz P:x D:xz D:xz D:xy D:yz P:z P:x P:z P:y P:x D:x2-y2 P:x D:xz P:x -4.351 -9.877 -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 4.572 10.312 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.00 0.00 3 15 5 2 3 1 8 13 11 10 17 3 9 3 15 W O W W W W O O O O O W O W O -1.846 0.00 74 AA 27.21 24.51 10.00 9.71 5.83 3.79 1.81 1.80 1.61 1.37 1.36 1.19 1 1 1 1 1 1 1 2 1 1 2 1 D:xy D:xy P:x P:x D:xz P:x P:y D:xy P:x P:y D:xy D:xy -4.351 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 4.572 -9.877 -9.877 4.572 -4.351 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.00 1.33 1.33 0.00 0.80 3 5 13 19 3 17 9 3 6 12 5 1 W W O O W O O W O O W W -1.340 0.00 75 AA 26.55 10.35 9.56 8.10 6.55 2.73 2.29 2.11 2.04 2.01 2.01 1.93 1.91 1.73 1.70 1.35 1.18 1.17 1.14 1.11 1.01 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 D:xz P:x D:xy D:yz D:xy D:x2-y2 P:y P:y D:xz P:x D:xy S P:z P:x P:z P:y P:z D:yz D:xy D:z2 P:y -4.351 -9.877 -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 4.572 -9.877 -4.351 -6.205 -9.877 -9.877 -9.877 -9.877 -9.877 4.572 -4.351 -4.351 -9.877 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.00 1.33 0.80 2.00 1.33 1.33 1.33 1.33 1.33 0.00 0.80 0.80 1.33 3 15 1 3 3 1 15 7 3 13 2 1 9 7 13 9 10 3 5 3 10 W O W W W W O O W O W W O O O O O W W W O -1.226 0.00 76 AA 28.96 11.89 7.80 7.78 5.85 5.03 4.96 4.71 2.48 2.40 1.13 1.10 1 1 1 1 1 1 2 1 1 1 1 1 D:yz D:xz P:z P:y D:z2 D:x2-y2 D:yz P:x D:xy D:z2 D:x2-y2 P:x -4.351 -4.351 -9.877 -9.877 -4.351 -4.351 4.572 -9.877 -4.351 -4.351 -4.351 -9.877 0.80 0.80 1.33 1.33 0.80 0.80 0.00 1.33 0.80 0.80 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O O O O O O O W W -0.807 0.00 77 AA 13.33 8.02 7.40 6.81 6.47 4.32 4.31 3.50 3.45 3.35 3.17 2.78 2.26 1.86 1.71 1.68 1.62 1.59 1.52 1.50 1.42 1.42 1.33 1.31 1.23 1.07 1.01 1 1 1 2 2 1 1 1 1 2 1 3 1 3 1 1 1 3 1 1 1 1 2 2 1 1 1 D:x2-y2 D:yz D:x2-y2 S S P:x D:x2-y2 D:xy D:z2 P:x D:x2-y2 S P:z S D:z2 D:xy P:x S P:z P:y P:y P:y S P:x P:y P:x S -4.351 -4.351 -4.351 -6.205 -6.205 -9.877 -4.351 -4.351 -4.351 0.098 -4.351 1.582 -9.877 1.582 -4.351 -4.351 -9.877 1.582 -9.877 -9.877 -9.877 -9.877 -6.205 0.098 -9.877 -9.877 -26.243 0.80 0.80 0.80 2.00 2.00 1.33 0.80 0.80 0.80 0.00 0.80 0.00 1.33 0.00 0.80 0.80 1.33 0.00 1.33 1.33 1.33 1.33 2.00 0.00 1.33 1.33 2.00 1 3 2 2 1 7 3 2 1 1 5 2 13 1 3 1 8 5 15 15 8 7 3 2 12 9 9 W W W W W O W W W W W W O W W W O W O O O O W W O O O -0.747 0.00 56 AAA 42.78 12.22 11.98 7.46 3.99 3.97 3.50 2.97 2.75 1.12 1.02 1 1 1 1 1 1 2 1 1 2 1 D:yz P:z D:yz P:y P:z P:z D:yz P:z P:z D:yz D:x2-y2 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 4.572 -9.877 -9.877 4.572 -4.351 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-4.351 2.00 2.00 0.00 0.00 0.80 0.80 0.00 1.33 0.00 1.33 1.33 2.00 0.00 1.33 0.00 0.80 1 2 2 1 2 1 3 9 9 10 9 10 10 12 10 1 W W W W W W W O O O O O O O O W 0.992 0.00 82 AA 43.86 32.13 13.80 8.28 5.32 -3.31 -2.26 2.22 1.60 -1.54 1.52 -1.39 -1.36 -1.18 1.09 2 3 2 3 1 2 2 1 1 2 1 2 2 2 1 S S S S D:x2-y2 P:y P:y D:z2 P:x P:y P:x P:y P:y P:y P:y -6.205 1.582 -6.205 1.582 -4.351 0.098 0.098 -4.351 -9.877 0.098 -9.877 10.312 10.312 0.098 -9.877 2.00 0.00 2.00 0.00 0.80 0.00 0.00 0.80 1.33 0.00 1.33 0.00 0.00 0.00 1.33 5 5 3 3 5 5 3 5 12 2 11 12 11 1 11 W W W W W W W W O W O O O W O 1.032 0.00 59 AAA 54.13 53.36 -5.27 -3.24 2.58 -2.47 -2.06 -1.86 1.85 1.18 1.08 -1.05 1.04 2 3 2 2 1 2 2 2 1 1 1 4 1 S S P:z P:z D:x2-y2 P:z P:z P:z P:z D:yz P:z S D:xz -6.205 1.582 0.098 0.098 -4.351 0.098 10.312 10.312 -9.877 -4.351 -9.877 16.191 -4.351 2.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 1.33 0.80 1.33 0.00 0.80 3 3 3 2 3 1 9 10 9 5 15 3 1 W W W W W W O O O W O W W 1.194 0.00 83 AA 19.83 14.85 10.68 9.62 8.70 7.27 6.59 4.98 -3.92 3.90 -3.62 3.43 3.11 2.59 2.30 -1.64 1.30 1.19 1.06 1 3 2 1 3 2 2 2 3 1 3 2 1 1 1 2 1 1 1 D:z2 S S D:x2-y2 S S S P:y S P:y S S D:z2 S P:y S D:z2 P:y P:y -4.351 1.582 -6.205 -4.351 1.582 -6.205 -6.205 0.098 1.582 -9.877 1.582 -6.205 -4.351 -26.243 -9.877 26.213 -4.351 -9.877 -9.877 0.80 0.00 2.00 0.80 0.00 2.00 2.00 0.00 0.00 1.33 0.00 2.00 0.80 2.00 1.33 0.00 0.80 1.33 1.33 5 3 3 3 5 2 1 5 2 13 1 5 3 17 19 17 1 17 15 W W W W W W W W W O W W W O O O W O O 1.472 0.00 84 AA 14.21 10.49 10.48 9.78 7.34 5.06 4.91 4.17 4.13 3.34 2.67 2.62 2.43 1.77 1.75 1.73 -1.69 1.68 -1.61 1.36 1.13 1.10 1 1 1 3 3 2 1 1 3 2 2 1 1 1 1 1 3 2 2 1 1 1 D:x2-y2 D:x2-y2 D:z2 S S S D:z2 P:y S S S D:z2 P:x P:y P:x P:z S P:y P:x D:z2 P:x S -4.351 -4.351 -4.351 1.582 1.582 -6.205 -4.351 -9.877 1.582 -6.205 -6.205 -4.351 -9.877 -9.877 -9.877 -9.877 1.582 0.098 0.098 -4.351 -9.877 -26.243 0.80 0.80 0.80 0.00 0.00 2.00 0.80 1.33 0.00 2.00 2.00 0.80 1.33 1.33 1.33 1.33 0.00 0.00 0.00 0.80 1.33 2.00 5 1 3 5 1 1 5 19 3 5 3 1 7 13 11 15 2 3 1 2 9 6 W W W W W W W O W W W W O O O O W W W W O O 1.613 0.00 85 AA 15.11 13.84 9.66 8.56 7.77 4.83 4.21 4.11 4.03 3.77 3.76 2.85 2.18 1.67 1.43 -1.42 1.30 1.30 1.21 1.17 -1.10 1.09 1.09 1.03 3 1 1 3 1 1 1 3 1 1 1 2 1 1 1 2 1 2 1 1 2 2 1 1 S D:x2-y2 D:x2-y2 S D:x2-y2 D:z2 P:x S D:z2 D:z2 P:x S P:x P:x P:z P:y D:x2-y2 S D:xy P:x P:x D:yz P:x P:y 1.582 -4.351 -4.351 1.582 -4.351 -4.351 -9.877 1.582 -4.351 -4.351 -9.877 -6.205 -9.877 -9.877 -9.877 0.098 -4.351 -6.205 -4.351 -9.877 10.312 4.572 -9.877 -9.877 0.00 0.80 0.80 0.00 0.80 0.80 1.33 0.00 0.80 0.80 1.33 2.00 1.33 1.33 1.33 0.00 0.80 2.00 0.80 1.33 0.00 0.00 1.33 1.33 2 5 2 5 3 1 9 3 3 2 12 2 6 8 15 5 1 5 5 11 9 3 7 19 W W W W W W O W W W O W O O O W W W W O O W O O 1.825 0.00 86 AA 15.24 13.44 12.27 11.14 9.96 7.64 5.46 4.25 4.14 3.91 -3.35 3.31 3.08 2.12 2.09 1.88 -1.85 1.85 1.64 -1.39 -1.29 -1.11 3 1 3 2 1 2 1 1 1 2 2 1 1 2 2 1 2 1 1 2 3 2 S D:x2-y2 S S D:z2 S P:x D:z2 D:x2-y2 S P:x D:z2 P:x D:yz S P:z P:x D:x2-y2 P:x P:z S P:y 1.582 -4.351 1.582 -6.205 -4.351 -6.205 -9.877 -4.351 -4.351 -6.205 0.098 -4.351 -9.877 4.572 -6.205 -9.877 10.312 -4.351 -9.877 0.098 1.582 0.098 0.00 0.80 0.00 2.00 0.80 2.00 1.33 0.80 0.80 2.00 0.00 0.80 1.33 0.00 2.00 1.33 0.00 0.80 1.33 0.00 0.00 0.00 2 5 3 3 5 2 11 2 2 1 2 3 12 3 5 17 11 1 6 3 1 3 W W W W W W O W W W W W O W W O O W O W W W 1.828 0.00 60 AAA 42.76 14.43 13.47 8.39 7.06 2.91 2.87 2.47 2.23 1.93 1.37 -1.35 -1.33 1.21 -1.19 1.08 1.01 1 3 1 1 1 2 1 1 1 1 1 2 2 1 2 2 1 D:x2-y2 S D:z2 P:x P:x D:yz P:z P:y P:z D:yz S P:x P:x P:z P:z D:xz P:z -4.351 1.582 -4.351 -9.877 -9.877 4.572 -9.877 -9.877 -9.877 -4.351 -26.243 10.312 10.312 -9.877 0.098 4.572 -9.877 0.80 0.00 0.80 1.33 1.33 0.00 1.33 1.33 1.33 0.80 2.00 0.00 0.00 1.33 0.00 0.00 1.33 3 3 3 10 9 5 9 13 6 1 10 9 10 15 5 2 10 W W W O O W O O O W O O O O W W O 2.630 0.00 87 AA 16.03 12.37 10.29 9.33 8.69 7.88 7.01 5.55 4.30 3.60 -3.52 3.24 2.92 2.11 2.07 1.82 -1.79 1.78 1.54 1.47 -1.41 1.32 1.18 -1.09 1.05 1.01 1 1 3 1 1 1 2 1 1 1 2 1 2 1 2 2 2 1 1 1 2 1 1 2 1 2 D:z2 D:z2 S D:x2-y2 D:x2-y2 P:x S P:x P:z P:z P:x P:x S P:x P:x S S P:y D:x2-y2 P:x P:x P:y P:x P:x P:x D:x2-y2 -4.351 -4.351 1.582 -4.351 -4.351 -9.877 -6.205 -9.877 -9.877 -9.877 10.312 -9.877 -6.205 -9.877 0.098 -6.205 -6.205 -9.877 -4.351 -9.877 10.312 -9.877 -9.877 10.312 -9.877 4.572 0.80 0.80 0.00 0.80 0.80 1.33 2.00 1.33 1.33 1.33 0.00 1.33 2.00 1.33 0.00 2.00 2.00 1.33 0.80 1.33 0.00 1.33 1.33 0.00 1.33 0.00 2 3 1 2 3 10 3 8 10 15 10 9 5 12 2 2 1 10 5 6 9 6 11 12 7 5 W W W W W O W O O O O O W O W W W O W O O O O O O W Jun23-2023 11:24:03 Nodes: 1 Procs: 1 Jun23-2023 11:24:03 Nodes: 1 Procs: 1 0 Jun23-2023 11:24:04 Nodes: 1 Procs: 1 Jun23-2023 11:24:05 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun23-2023 11:24:10 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2