Gaussian 09 20-Feb-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 UB3LYP GenECP SP # ub3lyp/genecp guess=(mix,always) em=gd3 int=ultrafine 685.923 0 3 AuxInfo=1/0/N:50,55,41,44,39,43,1,4,6,38,40,2,48,7,3;26,20,10,15;30,21,11,14;34,18,12,16;22,19,13,17;8;9/E:(1,2);4*(3,4);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1;4*2.3,3-1,4-1;;/rA:58CC3OC3HCO1RhRhOOOOOOOOC3C3C3C3CHHHCHHHCHHHCHHHC3C3C3C3HC3C3HHHBrHCHHHHCHHH/rB:s1;s2;s3;s1;s4;s2;s1;s8;s9;s9;s9;s9;s8;s8;s8;s8;s12s16;s13s17;s10s15;s11s14;s19;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s18;s34;s34;s34;s1;s38;s38;s39;s39;s40;s41s43;s41;s43;s44;s40;s4;s6;s50;s50;s50;s6;s6;s55;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /opt/g09/g09 Output=TEE_W_I_TA2_TS1.log chk=TEE_W_I_TA2_TS1.chk nprocshared=8 mem=32GB # ub3lyp/genecp guess=(mix,always) em=gd3 int=ultrafine 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-5,75=-5,116=2,124=31/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 wamser cis sm 631gd Stoichiometry C20H25BrO10Rh2(3) Framework group C1[X(C20H25BrO10Rh2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 9 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 35 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 58 58 58 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 685.923 AuxInfo=1/0/N:50,55,41,44,39,43,1,4,6,38,40,2,48,7,3;26,20,10,15;30,21,11,14;34,18,12,16;22,19,13,17;8;9/E:(1,2);4*(3,4);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1;4*2.3,3-1,4-1;;/rA:58CC3OC3HCO1RhRhOOOOOOOOC3C3C3C3CHHHCHHHCHHHCHHHC3C3C3C3HC3C3HHHBrHCHHHHCHHH/rB:s1;s2;s3;s1;s4;s2;s1;s8;s9;s9;s9;s9;s8;s8;s8;s8;s12s16;s13s17;s10s15;s11s14;s19;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s18;s34;s34;s34;s1;s38;s38;s39;s39;s40;s41s43;s41;s43;s44;s40;s4;s6;s50;s50;s50;s6;s6;s55;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1411829 0.0761642 0.0695888 56 -4320.00698190 2.0355 1 2 3 4 5 6 7 C C O C H C O 13 13 17 13 1 13 17 0.07397 0.00582 0.00455 0.06304 -0.00639 -0.00558 0.00660 41.57961 3.27406 -1.37769 35.43522 -14.27757 -3.13875 -1.99928 14.83664 1.16826 -0.49159 12.64417 -5.09459 -1.11999 -0.71339 13.86947 1.09211 -0.45955 11.81992 -4.76248 -1.04698 -0.66689 PT25109.900S 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-0.41549 -0.41389 -0.41135 -0.41036 -0.40646 -0.40261 -0.39850 -0.39487 -0.39102 -0.38956 -0.38927 -0.37737 -0.37389 -0.37198 -0.36419 -0.36217 -0.36049 -0.35518 -0.35448 -0.34995 -0.33912 -0.33696 -0.32687 -0.32545 -0.32437 -0.31899 -0.31748 -0.31380 -0.30763 -0.30637 -0.30418 -0.29430 -0.28635 -0.28551 -0.27919 -0.27515 -0.27337 -0.26684 -0.24910 -0.24614 -0.23706 -0.23336 -0.23014 -0.15316 -0.08872 -0.07401 -0.05775 -0.01522 -0.00683 0.00007 0.00283 0.00955 0.01017 0.01808 0.02086 0.03330 0.03407 0.04045 0.05739 0.06510 0.06850 0.07694 0.10540 0.10664 0.11204 0.12140 0.12785 0.13479 0.13634 0.14293 0.14734 0.14840 0.15236 0.15675 0.15933 0.16105 0.16376 0.16640 0.16762 0.17151 0.17308 0.17532 0.17679 0.18277 0.18495 0.19297 0.20243 0.20356 0.20818 0.21086 0.21623 0.21919 0.22441 0.23040 0.23194 0.23563 0.24413 0.25228 0.26364 0.27020 0.27211 0.28080 0.28799 0.29650 0.29848 0.30765 0.31487 0.32892 0.33615 0.35266 0.35736 0.36300 0.37587 0.38268 0.39237 0.41201 0.42079 0.42640 0.42968 0.43475 0.44021 0.44623 0.45707 0.46276 0.46867 0.47204 0.47265 0.48667 0.49095 0.49889 0.50492 0.51728 0.52003 0.53062 0.53661 0.54410 0.54611 0.54850 0.55570 0.55626 0.55967 0.56327 0.56530 0.56864 0.57354 0.57577 0.58130 0.58396 0.58505 0.59203 0.59402 0.59948 0.60022 0.60207 0.61416 0.61728 0.62138 0.63041 0.63287 0.63737 0.64381 0.64626 0.65414 0.66286 0.66908 0.67458 0.67821 0.68365 0.68823 0.69263 0.70015 0.71839 0.72817 0.73429 0.73758 0.74581 0.75474 0.75984 0.76892 0.78586 0.79261 0.80359 0.80693 0.81140 0.81415 0.81799 0.82370 0.82546 0.83454 0.83895 0.84682 0.84866 0.85634 0.86118 0.86455 0.87061 0.87394 0.87910 0.88176 0.88709 0.89354 0.89545 0.89950 0.90294 0.90887 0.91035 0.91618 0.92098 0.92280 0.93493 0.94025 0.94748 0.94854 0.95279 0.95943 0.96517 0.96738 0.97098 0.98420 0.98479 0.99442 0.99957 1.01000 1.01713 1.02640 1.03698 1.04030 1.05325 1.05718 1.06101 1.06537 1.08439 1.08612 1.09946 1.10851 1.11415 1.11899 1.12549 1.13777 1.14445 1.14691 1.15308 1.17014 1.17619 1.18319 1.18643 1.20314 1.21395 1.21805 1.23673 1.24669 1.24968 1.25829 1.27318 1.27522 1.28941 1.29469 1.30496 1.31216 1.32921 1.34495 1.35166 1.35838 1.36779 1.37586 1.38545 1.39011 1.39431 1.40562 1.41540 1.42173 1.42864 1.43339 1.44386 1.45190 1.45823 1.46443 1.48097 1.48159 1.48961 1.50726 1.51895 1.52525 1.53535 1.54619 1.55583 1.57271 1.59102 1.61554 1.62742 1.64460 1.64632 1.65918 1.67037 1.67251 1.68134 1.68326 1.69209 1.70924 1.72772 1.74192 1.74368 1.74574 1.75004 1.75864 1.76854 1.77423 1.78151 1.78400 1.78682 1.79137 1.80657 1.81308 1.82737 1.83329 1.84578 1.84692 1.85777 1.86589 1.86844 1.86992 1.87851 1.88872 1.89889 1.90360 1.91214 1.91537 1.92374 1.92791 1.92920 1.93305 1.94264 1.94473 1.95215 1.96058 1.96651 1.97277 1.97670 1.98801 1.99750 2.00259 2.01460 2.03861 2.04467 2.05727 2.06228 2.07382 2.07922 2.09651 2.10043 2.10339 2.11297 2.11958 2.13096 2.13269 2.14180 2.15346 2.15891 2.16613 2.17036 2.17465 2.18259 2.18518 2.19938 2.19968 2.20488 2.21925 2.22245 2.22655 2.23421 2.24169 2.25058 2.25907 2.26120 2.27530 2.28439 2.29485 2.30042 2.30127 2.31998 2.32465 2.37042 2.39591 2.41744 2.41927 2.42814 2.44371 2.44559 2.44899 2.45303 2.46064 2.46810 2.47398 2.47981 2.51653 2.54843 2.55535 2.57185 2.61931 2.62647 2.65288 2.65669 2.66071 2.66894 2.67377 2.70865 2.71648 2.73214 2.75132 2.77045 2.77277 2.77919 2.78236 2.78556 2.79669 2.82516 2.87348 2.93350 2.94047 2.94444 2.94668 2.95053 2.96631 2.96987 2.98328 2.99652 3.02956 3.07274 3.08131 3.08335 3.08802 3.09341 3.16097 3.19621 3.37113 6.48493 8.55294 10.65185 -482.67394 -61.75914 -56.32885 -56.32502 -56.32477 -19.18813 -19.16773 -19.16750 -19.16426 -19.16257 -19.16140 -19.16046 -19.15834 -19.15539 -19.12478 -10.32383 -10.32204 -10.31850 -10.31409 -10.30371 -10.27267 -10.25120 -10.22045 -10.21776 -10.20409 -10.20218 -10.20117 -10.19544 -10.19497 -10.19298 -10.19047 -10.18694 -10.18263 -10.18007 -10.17961 -8.53067 -6.54697 -6.53454 -6.53389 -3.12896 -3.12456 -2.66665 -2.66320 -2.66270 -2.65277 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3.07344 3.08157 3.08355 3.08832 3.09368 3.16258 3.19726 3.37120 6.49270 8.55293 10.65582 3-A. 0.7029 0.6135 0.3598 0.2266 -0.6727 0.7043 0.6742 -0.4136 -0.6119 -0.2004 -0.0031 0.2035 -26.895 -0.41 27.306 -9.597 -0.146 9.743 -8.971 -0.137 9.108 1 C 13 0.5532 0.6189 0.5576 -0.2284 -0.531 0.816 0.8011 -0.5788 -0.1523 -0.0162 -0.0127 0.0289 -2.17 -1.709 3.879 -0.774 -0.61 1.384 -0.724 -0.57 1.294 2 C 13 0.9233 0.0756 0.3767 -0.325 0.6767 0.6607 0.2049 0.7324 -0.6493 -0.0451 -0.0163 0.0615 3.265 1.182 -4.447 1.165 0.422 -1.587 1.089 0.394 -1.483 3 O 17 0.165 0.1947 0.9669 0.8239 -0.5662 -0.0266 0.5422 0.801 -0.2538 -0.161 -0.1553 0.3163 -21.602 -20.84 42.442 -7.708 -7.436 15.144 -7.206 -6.952 14.157 4 C 13 0.822 -0.5358 -0.1928 0.0868 -0.2167 0.9724 0.5628 0.8161 0.1316 -0.0336 -0.0247 0.0583 -17.917 -13.201 31.118 -6.393 -4.71 11.104 -5.976 -4.403 10.38 5 H 1 0.361 -0.3299 0.8723 0.9171 -0.0441 -0.3962 0.1691 0.943 0.2866 -0.0062 -0.0029 0.0091 -0.835 -0.392 1.227 -0.298 -0.14 0.438 -0.279 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0.7104 0.6911 -0.1328 -0.7023 0.7085 -0.0696 -0.0253 -0.002 0.0273 1.829 0.147 -1.976 0.653 0.052 -0.705 0.61 0.049 -0.659 14 O 17 -0.0918 0.9956 0.0161 0.9107 0.0905 -0.4029 0.4026 0.0223 0.9151 -0.03 -0.0074 0.0375 2.173 0.538 -2.711 0.775 0.192 -0.967 0.725 0.18 -0.904 15 O 17 -0.274 0.9585 0.0791 0.6058 0.1081 0.7882 0.7469 0.2639 -0.6103 -0.0272 -0.0076 0.0347 1.967 0.547 -2.514 0.702 0.195 -0.897 0.656 0.182 -0.838 16 O 17 0.1469 0.2408 0.9594 0.8645 -0.5027 -0.0062 0.4808 0.8303 -0.282 -0.0405 -0.0094 0.0499 2.931 0.684 -3.614 1.046 0.244 -1.29 0.978 0.228 -1.206 17 O 17 -0.1163 0.9844 -0.1323 0.9887 0.1274 0.0788 -0.0944 0.1216 0.9881 -0.0171 0.0051 0.012 -2.289 0.681 1.608 -0.817 0.243 0.574 -0.763 0.227 0.536 18 C 13 -5.0E-4 0.0926 0.9957 0.9994 -0.0358 0.0038 0.036 0.9951 -0.0925 -0.0184 0.007 0.0115 -2.474 0.936 1.537 -0.883 0.334 0.549 -0.825 0.312 0.513 19 C 13 -0.098 0.9868 -0.1285 0.9912 0.0852 -0.1014 0.0891 0.1374 0.9865 -0.0163 0.0039 0.0124 -2.185 0.526 1.659 -0.78 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-0.1011 0.0839 0.9913 -0.0024 -0.0018 0.0043 -1.304 -0.979 2.283 -0.465 -0.349 0.815 -0.435 -0.327 0.762 27 H 1 -0.3204 0.9438 0.0811 0.94 0.3273 -0.0966 0.1177 -0.0453 0.992 -0.0025 -0.0016 0.0041 -1.328 -0.872 2.199 -0.474 -0.311 0.785 -0.443 -0.291 0.734 28 H 1 -0.2152 0.9265 -0.3085 0.976 0.1932 -0.1004 0.0334 0.3227 0.9459 -0.0025 -0.0016 0.0041 -1.351 -0.829 2.181 -0.482 -0.296 0.778 -0.451 -0.277 0.727 29 H 1 0.0287 0.1146 0.993 0.9951 0.0907 -0.0393 -0.0946 0.9893 -0.1115 -0.0025 -0.0011 0.0036 -0.34 -0.145 0.485 -0.121 -0.052 0.173 -0.113 -0.048 0.162 30 C 13 0.1472 0.2139 0.9657 0.9637 0.189 -0.1887 -0.2229 0.9584 -0.1783 -0.0024 -0.0018 0.0042 -1.26 -0.987 2.247 -0.45 -0.352 0.802 -0.42 -0.329 0.749 31 H 1 -0.0537 0.1693 0.9841 0.9985 0.0018 0.0542 0.0074 0.9856 -0.1691 -0.0024 -0.002 0.0044 -1.305 -1.048 2.353 -0.466 -0.374 0.84 -0.435 -0.35 0.785 32 H 1 0.1011 -0.1429 0.9846 0.9896 0.1161 -0.0848 -0.1022 0.9829 0.1531 -0.0025 -0.0017 0.0042 -1.344 -0.921 2.265 -0.48 -0.329 0.808 -0.448 -0.307 0.756 33 H 1 -0.1078 0.9882 -0.1089 0.9942 0.1078 -0.0061 -0.0057 0.1089 0.994 -0.0025 -0.001 0.0035 -0.339 -0.128 0.467 -0.121 -0.046 0.167 -0.113 -0.043 0.156 34 C 13 -0.1369 0.9891 -0.0545 0.9873 0.1407 0.0743 -0.0812 0.0436 0.9957 -0.0025 -0.0017 0.0042 -1.328 -0.901 2.229 -0.474 -0.321 0.796 -0.443 -0.301 0.744 35 H 1 -0.1229 0.9264 -0.3558 0.9924 0.1186 -0.0339 -0.0108 0.3573 0.9339 -0.0026 -0.0016 0.0042 -1.366 -0.88 2.246 -0.487 -0.314 0.801 -0.456 -0.293 0.749 36 H 1 -0.2423 0.9702 -0.0063 0.9626 0.2396 -0.1262 0.1209 0.0366 0.992 -0.0025 -0.0019 0.0044 -1.346 -0.995 2.341 -0.48 -0.355 0.835 -0.449 -0.332 0.781 37 H 1 -0.4397 -0.4463 0.7794 -0.5707 0.8089 0.1413 0.6935 0.3827 0.6104 -0.0102 7.0E-4 0.0095 -1.371 0.092 1.279 -0.489 0.033 0.456 -0.457 0.031 0.427 38 C 13 0.2527 0.4966 0.8304 0.8649 0.2687 -0.4239 -0.4337 0.8254 -0.3616 -0.0256 0.0081 0.0175 -3.437 1.089 2.348 -1.226 0.388 0.838 -1.146 0.363 0.783 39 C 13 0.0524 0.6673 0.743 0.383 0.6737 -0.632 0.9223 -0.3177 0.2203 -0.0263 0.0066 0.0197 -3.535 0.888 2.647 -1.261 0.317 0.945 -1.179 0.296 0.883 40 C 13 0.7491 0.2094 -0.6285 -0.482 0.8231 -0.3003 0.4544 0.5279 0.7175 -0.0058 -0.0016 0.0074 -0.776 -0.214 0.99 -0.277 -0.076 0.353 -0.259 -0.071 0.33 41 C 13 -0.4221 0.5217 0.7414 0.7438 0.6668 -0.0458 0.5182 -0.5322 0.6695 -0.0083 -0.0042 0.0125 -4.442 -2.25 6.692 -1.585 -0.803 2.388 -1.482 -0.751 2.232 42 H 1 -0.4657 -0.538 0.7026 0.7664 -0.6421 0.0163 0.4424 0.5461 0.7114 -0.0055 -0.0012 0.0066 -0.736 -0.154 0.891 -0.263 -0.055 0.318 -0.246 -0.052 0.297 43 C 13 0.3733 0.636 0.6754 -0.5291 -0.4521 0.7181 0.7621 -0.6254 0.1678 -0.0214 0.0094 0.0119 -2.867 1.267 1.6 -1.023 0.452 0.571 -0.956 0.423 0.534 44 C 13 -0.4157 0.4475 0.7918 0.7753 0.6295 0.0513 -0.4755 0.6352 -0.6086 -0.0014 -0.001 0.0023 -0.738 -0.509 1.247 -0.263 -0.182 0.445 -0.246 -0.17 0.416 45 H 1 -0.3209 -0.6534 0.6856 0.2676 0.6318 0.7275 0.9085 -0.4169 0.0279 -0.0012 -6.0E-4 0.0017 -0.62 -0.311 0.931 -0.221 -0.111 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0.2567 0.9238 -0.2841 -0.0027 -0.0019 0.0046 -1.458 -1.013 2.47 -0.52 -0.361 0.882 -0.486 -0.338 0.824 53 H 1 0.0493 -0.2235 0.9735 0.9978 0.0541 -0.0381 -0.0442 0.9732 0.2256 -0.006 9.0E-4 0.0051 -3.213 0.471 2.743 -1.147 0.168 0.979 -1.072 0.157 0.915 54 H 1 0.696 -0.694 0.1843 0.7164 0.6536 -0.2442 0.049 0.3019 0.9521 -0.0048 -0.002 0.0067 -0.638 -0.262 0.9 -0.228 -0.093 0.321 -0.213 -0.087 0.3 55 C 13 -0.5124 0.8104 -0.284 0.8131 0.3515 -0.4641 0.2763 0.4687 0.839 -0.0046 -6.0E-4 0.0052 -2.464 -0.331 2.795 -0.879 -0.118 0.997 -0.822 -0.11 0.932 56 H 1 -0.5484 0.8328 -0.0761 0.731 0.4332 -0.5273 0.4062 0.3448 0.8463 -0.0027 -0.0016 0.0043 -1.445 -0.841 2.285 -0.516 -0.3 0.815 -0.482 -0.28 0.762 57 H 1 1.4249 0.4464 4.7306 4.9607 -239.0161 -202.5994 -220.7235 -4.9484 12.2711 0.6315 -18.2365 18.1802 0.0562 -4.9484 12.2711 0.6315 -2.4920 -21.5728 -36.8240 -26.2184 -16.2278 0.7815 -76.9706 -19.8565 7.8063 -10.6660 -9705.5365 -5319.2954 -3661.3488 -107.5816 -125.7035 -19.2651 -37.1599 -109.9437 25.7119 -2406.4236 -2265.0448 -1536.2510 -58.9314 37.5593 -2.2667 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-G13 WENTAO 2021-02-20T00:00:00.000 0 wamser cis sm 631gd 0 3 Version=AM64L-G09RevD.01 State=3-A HF=-4320.0069819 S2=2.035486 S2-1=0. S2A=2.000367 RMSD=2.686e-09 Dipole=0.5606176,0.1756133,1.861176 Quadrupole=-13.5583601,13.5165706,0.0417895,-3.6790232,9.1232578,0.469511 PG=C01 [X(C20H25Br1O10Rh2)] 0 1.588884 0.089976 -0.109731 0 1.884771 0.745513 -1.403736 0 2.010231 2.133861 -1.100973 0 2.236707 2.149491 0.244174 0 1.412781 1.003434 0.638441 0 1.583197 3.240333 1.041463 0 1.934216 0.315989 -2.516284 0 -0.691098 -0.085856 -0.099 0 -3.126123 -0.285245 -0.025072 0 -2.984773 -0.024646 2.037385 0 -2.891269 -2.324444 0.204679 0 -3.102817 -0.520879 -2.072093 0 -3.216817 1.772193 -0.27239 0 -0.630141 -2.150754 0.073821 0 -0.721432 0.15195 1.977019 0 -0.840792 -0.306401 -2.13788 0 -0.954469 1.960857 -0.300453 0 -1.983296 -0.482003 -2.672496 0 -2.141441 2.432443 -0.354429 0 -1.85409 0.140953 2.575532 0 -1.718637 -2.806281 0.181284 0 -2.244549 3.933142 -0.520889 0 -3.283668 4.234453 -0.660052 0 -1.83839 4.423986 0.37098 0 -1.639379 4.247732 -1.376451 0 -1.809762 0.368448 4.071261 0 -2.789016 0.188645 4.51703 0 -1.058826 -0.286329 4.523303 0 -1.505085 1.403019 4.266164 0 -1.583031 -4.310916 0.259514 0 -0.657741 -4.579491 0.774718 0 -2.449866 -4.745858 0.760885 0 -1.531897 -4.710843 -0.759923 0 -1.992864 -0.69573 -4.169093 0 -1.121656 -0.219746 -4.623107 0 -1.942616 -1.772601 -4.368682 0 -2.9202 -0.310506 -4.598886 0 2.407397 -0.983213 0.485903 0 1.837049 -1.758646 1.521961 0 3.75405 -1.277831 0.155073 0 2.52288 -2.801566 2.132713 0 0.831478 -1.521755 1.837481 0 4.436775 -2.345207 0.736965 0 3.81739 -3.116644 1.719367 0 2.041623 -3.374304 2.91999 0 5.459091 -2.549947 0.439858 0 4.359248 -3.942931 2.171024 0 4.791443 -0.184274 -1.028337 0 3.241278 1.844209 0.55142 0 2.402124 4.532109 0.812915 0 1.9225 5.362308 1.343323 0 3.423292 4.427732 1.19866 0 2.455137 4.784376 -0.25053 0 0.577928 3.369039 0.635726 0 1.498102 2.861182 2.527328 0 0.847645 1.991015 2.669534 0 2.489348 2.631148 2.938764 0 1.085987 3.697245 3.102243