Gaussian 09 GINC-G11 CROIX Rh SPTAD TSS2 no adam 2 AM64L-G09RevD.01 RB3LYP GenECP FTS # B3LYP/genecp opt=(ts,calcfc,noeigen,maxstep=1,tight) EmpiricalDispersion=gd3bj int=ultrafine scf=(tight,xqc) scrf=(pcm,solvent=dichloromethane) /opt/g09/g09 Output=P05_J930_TSS2_Rh_SPTAD_opt_DCM_tight.log -19.23274 -19.15746 -19.15719 -19.15714 -19.15710 -19.15624 -19.15596 -19.15593 -19.15522 -19.15498 -19.15476 -19.15449 -19.15284 -19.15261 -19.15218 -19.15122 -19.14929 -14.38643 -14.38576 -14.38475 -14.38236 -10.32951 -10.31800 -10.31611 -10.31602 -10.31535 -10.31453 -10.31438 -10.31368 -10.31352 -10.31302 -10.31166 -10.31097 -10.31040 -10.25547 -10.23976 -10.23730 -10.23255 -10.23238 -10.21632 -10.21526 -10.21442 -10.21399 -10.21261 -10.21222 -10.21191 -10.21187 -10.21185 -10.21123 -10.21105 -10.21099 -10.21095 -10.21085 -10.21063 -10.20998 -10.20921 -10.20905 -10.20895 -10.20812 -10.20797 -10.20794 -10.20790 -10.20721 -10.20717 -10.20522 -10.20496 -10.20201 -10.19539 -10.19518 -10.19149 -10.19010 -10.18907 -10.18587 -10.18536 -10.17605 -10.17585 -10.17535 -10.17483 -10.17382 -10.17151 -10.17099 -10.16988 -10.16939 -3.13145 -3.10200 -1.93491 -1.93319 -1.92449 -1.90979 -1.90862 -1.88498 -1.13406 -1.08898 -1.08527 -1.08327 -1.08140 -1.07549 -1.07493 -1.07242 -1.07110 -1.06150 -1.06024 -1.05733 -1.05488 -1.00005 -0.99591 -0.99400 -0.99195 -0.96827 -0.96769 -0.96726 -0.96442 -0.88551 -0.88288 -0.88260 -0.88174 -0.87170 -0.85213 -0.83618 -0.81521 -0.81350 -0.81264 -0.81182 -0.79288 -0.77788 -0.77617 -0.77403 -0.77357 -0.77303 -0.75730 -0.75668 -0.75536 -0.75416 -0.75378 -0.74514 -0.73651 -0.72254 -0.68212 -0.67806 -0.67646 -0.67611 -0.67519 -0.67443 -0.67379 -0.67333 -0.67103 -0.64864 -0.63944 -0.63744 -0.63525 -0.63507 -0.61976 -0.61845 -0.61788 -0.61645 -0.61506 -0.60301 -0.58699 -0.58534 -0.58427 -0.58137 -0.58051 -0.57814 -0.56235 -0.55157 -0.54962 -0.54444 -0.54380 -0.52873 -0.52679 -0.52472 -0.52363 -0.52225 -0.51912 -0.51372 -0.51237 -0.50680 -0.50672 -0.50573 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-0.27597 -0.27587 -0.27524 -0.27190 -0.27131 -0.26781 -0.26718 -0.26511 -0.26472 -0.26039 -0.25705 -0.25525 -0.24989 -0.24937 -0.24286 -0.24240 -0.20837 -0.20595 -0.20541 -0.18314 -0.09977 -0.08836 -0.08679 -0.08528 -0.08289 -0.05902 -0.04943 -0.04446 -0.04157 -0.03936 -0.03850 -0.03125 -0.00783 -0.00576 -0.00099 0.00595 0.00675 0.00873 0.01590 0.01935 0.02046 0.02799 0.02828 0.02910 0.02981 0.03560 0.05020 0.05381 0.06725 0.06889 0.07161 0.07196 0.07407 0.07874 0.08011 0.08304 0.09373 0.09659 0.09747 0.09839 0.10196 0.10463 0.11281 0.11774 0.12132 0.12269 0.12894 0.13095 0.13240 0.13713 0.13911 0.14002 0.14147 0.14384 0.14622 0.14825 0.15098 0.15149 0.15324 0.15664 0.15746 0.15781 0.16025 0.16206 0.16241 0.16364 0.16530 0.16663 0.16720 0.16835 0.16921 0.16951 0.17161 0.17237 0.17368 0.17545 0.17617 0.17900 0.17985 0.18263 0.18455 0.18607 0.18871 0.19146 0.19397 0.19578 0.19770 0.19920 0.20089 0.20354 0.20595 0.20717 0.20801 0.21169 0.21311 0.21455 0.21627 0.21873 0.22272 0.22375 0.22688 0.22957 0.23219 0.23333 0.23829 0.24004 0.24084 0.24114 0.24339 0.24502 0.24926 0.25015 0.25119 0.25285 0.25433 0.25502 0.25732 0.26084 0.26124 0.26401 0.26493 0.27237 0.27337 0.27728 0.27960 0.28270 0.28728 0.29106 0.29603 0.29881 0.30213 0.30459 0.30578 0.30675 0.30975 0.31458 0.31710 0.31812 0.32037 0.32212 0.32354 0.32764 0.32866 0.33079 0.33297 0.33704 0.33837 0.33966 0.34229 0.34513 0.34972 0.35257 0.36013 0.36486 0.36680 0.36843 0.37039 0.37243 0.37647 0.38266 0.38761 0.38815 0.39522 0.40366 0.40795 0.40922 0.41095 0.41248 0.41352 0.41491 0.41969 0.43245 0.44049 0.44294 0.44444 0.44977 0.45378 0.45697 0.45781 0.46253 0.46479 0.46643 0.47740 0.48197 0.48446 0.48813 0.49151 0.49460 0.49781 0.50154 0.50175 0.50249 0.50445 0.50534 0.50906 0.50957 0.51082 0.51166 0.51328 0.51560 0.51758 0.51976 0.52302 0.52473 0.52841 0.53054 0.53238 0.53629 0.53765 0.53916 0.54032 0.54083 0.54307 0.54571 0.54797 0.54868 0.55031 0.55152 0.55330 0.55612 0.55703 0.55897 0.56069 0.56153 0.56366 0.56897 0.56908 0.57036 0.57335 0.57456 0.57742 0.57900 0.57922 0.58229 0.58421 0.58558 0.58686 0.58873 0.58988 0.59177 0.59298 0.59453 0.59591 0.59629 0.59831 0.60115 0.60156 0.60486 0.60568 0.60829 0.61114 0.61445 0.61784 0.61928 0.62153 0.62513 0.62897 0.63004 0.63381 0.63558 0.63895 0.64043 0.64092 0.64256 0.64348 0.64470 0.64754 0.65001 0.65266 0.65278 0.65631 0.65782 0.66052 0.66157 0.66447 0.66569 0.66800 0.67049 0.67373 0.67493 0.67767 0.67917 0.68105 0.68477 0.68820 0.68993 0.69418 0.69559 0.69892 0.69973 0.70183 0.70636 0.71052 0.71386 0.71648 0.71729 0.72272 0.72384 0.72916 0.73113 0.73282 0.73331 0.73833 0.74249 0.74501 0.74826 0.75426 0.75590 0.75723 0.76014 0.76584 0.77112 0.77332 0.77607 0.78013 0.78406 0.78676 0.78870 0.79396 0.79667 0.79832 0.80326 0.80381 0.80625 0.80821 0.81035 0.81204 0.81534 0.81620 0.81898 0.81994 0.82227 0.82310 0.82485 0.82622 0.82754 0.82802 0.83070 0.83228 0.83337 0.83595 0.83756 0.84010 0.84121 0.84581 0.84747 0.84894 0.85204 0.85323 0.85410 0.85551 0.85851 0.85951 0.86069 0.86514 0.86634 0.86958 0.87277 0.87573 0.87768 0.87946 0.88027 0.88277 0.88551 0.88754 0.89095 0.89294 0.89315 0.89901 0.90134 0.90340 0.90523 0.90739 0.90958 0.91500 0.91684 0.91896 0.92134 0.92290 0.92326 0.92619 0.92783 0.93130 0.93381 0.93916 0.93987 0.94111 0.94240 0.94964 0.95029 0.95204 0.95570 0.95781 0.96021 0.96230 0.96351 0.96435 0.96679 0.96971 0.97140 0.97482 0.97687 0.97813 0.97895 0.98130 0.98700 0.98938 0.98985 0.99271 0.99427 0.99626 1.00175 1.00300 1.00354 1.00618 1.00772 1.01115 1.01767 1.01903 1.02258 1.02472 1.02999 1.03193 1.03428 1.03549 1.03803 1.04013 1.04463 1.04703 1.05122 1.05179 1.05377 1.05898 1.06163 1.06656 1.06854 1.07589 1.07728 1.08185 1.08670 1.08968 1.09111 1.09508 1.09702 1.10047 1.10348 1.10575 1.10826 1.11330 1.11545 1.11798 1.12171 1.12636 1.12779 1.12879 1.13576 1.13819 1.14109 1.14290 1.14392 1.14625 1.15033 1.15258 1.15894 1.16257 1.16563 1.16718 1.17194 1.17550 1.17826 1.18147 1.18332 1.18924 1.19217 1.19555 1.19908 1.20313 1.20449 1.20802 1.20903 1.21467 1.21723 1.22008 1.22089 1.22558 1.22858 1.22935 1.23404 1.23536 1.23795 1.24194 1.24336 1.24481 1.25145 1.25253 1.25265 1.25945 1.26197 1.26470 1.26647 1.26971 1.27283 1.27458 1.27649 1.27929 1.28390 1.28612 1.28715 1.29199 1.29754 1.30147 1.30511 1.30534 1.31117 1.32035 1.32188 1.32511 1.32759 1.33220 1.33765 1.34072 1.34426 1.34685 1.34843 1.35385 1.35627 1.35811 1.36455 1.36739 1.37169 1.37405 1.37621 1.37953 1.38549 1.38724 1.38847 1.39434 1.39682 1.40109 1.40125 1.40666 1.40831 1.41015 1.41432 1.41660 1.41720 1.42041 1.42503 1.43036 1.43461 1.43751 1.43845 1.43910 1.44214 1.44641 1.44836 1.45089 1.45641 1.45771 1.46035 1.46202 1.46308 1.46412 1.46433 1.46782 1.46999 1.47412 1.47720 1.47791 1.48070 1.48305 1.48856 1.49144 1.49423 1.49878 1.50102 1.50214 1.50531 1.50701 1.51220 1.51499 1.52445 1.52584 1.52821 1.52887 1.53103 1.53760 1.54314 1.54379 1.54535 1.54874 1.55412 1.55964 1.56701 1.57319 1.58701 1.58907 1.59375 1.60465 1.61223 1.61279 1.62329 1.63219 1.63911 1.64221 1.64835 1.65295 1.65498 1.66041 1.66877 1.67278 1.67788 1.68082 1.68420 1.69550 1.70402 1.70770 1.71034 1.71402 1.71629 1.72490 1.73159 1.73624 1.73944 1.74072 1.74183 1.74511 1.74760 1.75222 1.75449 1.75857 1.76082 1.76153 1.76478 1.76649 1.76946 1.77194 1.77285 1.77481 1.77603 1.77780 1.77993 1.78357 1.78671 1.78942 1.79389 1.79793 1.80042 1.80576 1.80923 1.81211 1.81391 1.81551 1.81794 1.82082 1.82301 1.82754 1.82869 1.83057 1.83455 1.83490 1.83899 1.84299 1.84481 1.84717 1.84966 1.85164 1.85318 1.85628 1.85965 1.86183 1.86755 1.87138 1.87551 1.87632 1.87971 1.88411 1.88873 1.89142 1.89314 1.89358 1.89899 1.90249 1.90440 1.90882 1.91124 1.91346 1.91740 1.91802 1.91979 1.92230 1.92464 1.92721 1.92990 1.93535 1.93859 1.94055 1.94226 1.94342 1.94476 1.94916 1.95115 1.95598 1.95739 1.96038 1.96232 1.96670 1.96881 1.97307 1.97433 1.97540 1.98124 1.98286 1.98574 1.98748 1.99211 1.99356 1.99885 2.00121 2.00612 2.00713 2.01092 2.01436 2.01683 2.01999 2.02100 2.02336 2.02623 2.03372 2.03634 2.03949 2.04297 2.04470 2.05072 2.05338 2.05800 2.06097 2.06236 2.06582 2.06801 2.07203 2.07641 2.07847 2.08176 2.08368 2.08583 2.09139 2.09428 2.09459 2.10039 2.10128 2.10360 2.10886 2.11143 2.11641 2.11922 2.12677 2.12726 2.12831 2.13616 2.13892 2.14333 2.14600 2.15002 2.15193 2.15342 2.15482 2.15926 2.16135 2.16544 2.16694 2.16799 2.16967 2.16990 2.17192 2.17488 2.17790 2.17973 2.18063 2.18220 2.18593 2.18776 2.18920 2.19293 2.19638 2.20687 2.20885 2.21169 2.21985 2.22557 2.23000 2.23394 2.23599 2.23802 2.23896 2.24169 2.24420 2.24754 2.24997 2.25096 2.25210 2.25391 2.25960 2.26477 2.26929 2.26976 2.27613 2.27773 2.27936 2.28087 2.28329 2.28346 2.28444 2.28762 2.28895 2.29348 2.29442 2.29826 2.30430 2.30625 2.31002 2.31614 2.31867 2.32033 2.32396 2.32840 2.32962 2.33429 2.33884 2.34115 2.35071 2.35790 2.36467 2.37165 2.38839 2.40327 2.40762 2.41166 2.41330 2.41624 2.42452 2.43231 2.43619 2.44060 2.44545 2.44900 2.45042 2.45796 2.45898 2.46299 2.46703 2.47077 2.47520 2.47669 2.47888 2.48414 2.48780 2.49285 2.50005 2.50648 2.50928 2.51203 2.51770 2.52235 2.52753 2.52803 2.53655 2.54084 2.54321 2.54906 2.55600 2.55773 2.55895 2.55920 2.56068 2.56863 2.57103 2.57596 2.57904 2.58707 2.59109 2.59207 2.59731 2.59843 2.61421 2.62394 2.63423 2.63792 2.64275 2.64564 2.64729 2.64844 2.64928 2.64980 2.65271 2.65606 2.65830 2.68225 2.68462 2.68563 2.68760 2.69227 2.70085 2.70138 2.70376 2.70809 2.71003 2.71094 2.71383 2.71460 2.71575 2.72255 2.72798 2.73340 2.73520 2.74303 2.74664 2.75011 2.75420 2.75696 2.75987 2.76534 2.76790 2.76862 2.77039 2.77726 2.77794 2.79003 2.80507 2.80780 2.82059 2.82178 2.82192 2.82381 2.82660 2.83217 2.86514 2.87338 2.88093 2.88322 2.88818 2.89207 2.90479 2.90779 2.91358 2.91499 2.93650 2.97259 2.98639 2.99013 2.99638 3.00135 3.00606 3.00981 3.01184 3.01897 3.02259 3.02573 3.02853 3.03944 3.04513 3.05334 3.06050 3.06174 3.06569 3.07166 3.07683 3.07784 3.08217 3.10361 3.11077 3.11242 3.12115 3.12815 3.14000 3.16212 3.16917 3.18832 3.20053 3.21136 3.21517 3.22619 3.23366 3.24902 3.27766 3.27980 3.28177 3.28764 3.43175 3.43689 3.45185 3.45495 3.45721 3.45895 6.50086 11.21698 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 Rh Rh O O O O O O O O C C C C C C C C C H H H C H H H C H H H C H H H H H H N C C O C O C C C C H C H H H N C C O C O C C C C H C H H H H N C C O C O C C C C H C H H H N C C O C O C C C C H C H H H C C C H C C C C C C H C O C C H C C C H H C H H H H C H H H H H H C H H H 0.374217 0.471295 -0.509158 -0.530592 -0.513228 -0.506326 -0.518425 -0.524243 -0.527276 -0.518609 0.697968 0.718817 0.714717 0.713759 -0.072398 -0.079034 -0.097931 -0.080084 -0.453677 0.156765 0.181186 0.179049 -0.459813 0.155958 0.178290 0.182025 -0.453390 0.183387 0.177876 0.158456 -0.451986 0.154798 0.175880 0.180637 0.215856 0.228301 0.210828 -0.480490 0.546529 0.531323 -0.447270 0.023655 -0.451945 0.046964 -0.170275 -0.186858 -0.138638 0.180968 -0.132723 0.171457 0.166458 0.165875 -0.477763 0.537465 0.528813 -0.448489 0.048619 -0.457602 0.044827 -0.173993 -0.184990 -0.135544 0.174074 -0.136356 0.170779 0.165731 0.165264 0.211322 -0.477194 0.536572 0.526473 -0.447735 0.037219 -0.447525 0.032020 -0.186287 -0.182072 -0.138992 0.189498 -0.133619 0.175295 0.169242 0.168102 -0.476410 0.533893 0.527297 -0.443975 0.036176 -0.458943 0.040890 -0.175956 -0.175808 -0.146665 0.196565 -0.132372 0.169598 0.165742 0.163850 -0.532847 0.222575 0.259493 0.258900 -0.199450 0.251603 -0.215856 -0.195473 0.340299 -0.151315 0.190584 -0.179978 -0.424352 -0.133740 -0.152425 0.139958 -0.391621 -0.521319 -0.160855 0.150687 0.159460 -0.155265 0.135814 0.148679 0.219831 0.203703 -0.089019 0.210826 0.214693 0.210379 0.147458 0.132032 0.182711 -0.348245 0.155713 0.163683 0.136720 0.00000 -0.4892 4.0059 19.8242 20.2308 -430.7792 -478.0055 -473.9166 -5.5505 -0.8458 3.1841 30.1212 -17.1051 -13.0161 -5.5505 -0.8458 3.1841 101.2667 -16.1847 -4.9676 105.7116 9.2018 188.2754 -40.0209 13.2686 128.0501 -50.4932 -31514.9272 -26476.8570 -15033.9467 477.7807 188.8943 -642.2238 69.2264 -166.1716 152.5467 -9399.8719 -7242.3097 -6244.1736 58.5377 533.0955 -184.8750 PT2426896S Tue Dec 8 04:58:16 2020 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 27 31 38 39 40 41 42 43 44 45 46 47 49 53 54 55 56 57 58 59 60 61 62 64 69 70 71 72 73 74 75 76 77 78 80 84 85 86 87 88 89 90 91 92 93 95 99 100 101 103 104 105 106 107 108 110 111 112 113 115 116 117 120 125 132 Rh Rh O O O O O O O O C C C C C C C C C C C C N C C O C O C C C C C N C C O C O C C C C C N C C O C O C C C C C N C C O C O C C C C C C C C C C C C C C C O C C C C C C C C 0.374217 0.471295 -0.509158 -0.530592 -0.513228 -0.506326 -0.518425 -0.524243 -0.527276 -0.518609 0.697968 0.718817 0.714717 0.713759 0.138430 0.132288 0.130369 0.135773 0.063322 0.056460 0.066329 0.059330 -0.480490 0.546529 0.531323 -0.447270 0.023655 -0.451945 0.046964 0.010693 -0.015401 0.027820 0.033152 -0.477763 0.537465 0.528813 -0.448489 0.048619 -0.457602 0.044827 0.000081 -0.014211 0.030186 0.028908 -0.477194 0.536572 0.526473 -0.447735 0.037219 -0.447525 0.032020 0.003211 -0.006778 0.030251 0.034482 -0.476410 0.533893 0.527297 -0.443975 0.036176 -0.458943 0.040890 0.020609 -0.006210 0.019077 0.031478 -0.273947 0.222575 0.259493 -0.008866 0.251603 -0.079136 -0.055515 0.340299 -0.000628 -0.020518 -0.424352 0.002073 -0.003746 0.031912 0.114580 -0.013397 -0.023233 0.093692 -0.028849 0.00000 -19.23490 -19.15659 -19.15651 -19.15615 -19.15590 -19.15554 -19.15551 -19.15508 -19.15461 -19.15449 -19.15407 -19.15396 -19.15258 -19.15229 -19.15104 -19.15087 -19.14897 -14.38634 -14.38622 -14.38449 -14.38194 -10.33003 -10.31731 -10.31576 -10.31565 -10.31530 -10.31432 -10.31349 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0.13807 0.13843 0.13983 0.14227 0.14443 0.14491 0.14730 0.14896 0.15032 0.15196 0.15381 0.15656 0.15742 0.15871 0.16006 0.16171 0.16291 0.16349 0.16413 0.16584 0.16776 0.16831 0.16961 0.17115 0.17182 0.17364 0.17440 0.17539 0.17676 0.17903 0.18057 0.18373 0.18577 0.18796 0.18906 0.19200 0.19437 0.19630 0.19833 0.19935 0.20016 0.20372 0.20595 0.20855 0.21028 0.21307 0.21459 0.21473 0.21830 0.21874 0.22285 0.22611 0.22683 0.23099 0.23226 0.23668 0.23855 0.23988 0.24148 0.24245 0.24477 0.24748 0.24996 0.25047 0.25129 0.25334 0.25496 0.25574 0.25845 0.25990 0.26282 0.26463 0.26779 0.27195 0.27757 0.27863 0.28223 0.28702 0.29069 0.29717 0.29831 0.30194 0.30297 0.30644 0.30682 0.30990 0.31405 0.31682 0.31794 0.31957 0.32190 0.32374 0.32521 0.32880 0.33158 0.33299 0.33635 0.33871 0.33905 0.34077 0.34297 0.35147 0.35546 0.36104 0.36375 0.36601 0.36689 0.37021 0.37389 0.37631 0.38124 0.38746 0.38977 0.39578 0.40461 0.40841 0.40951 0.41089 0.41249 0.41412 0.41614 0.41991 0.43209 0.43940 0.44172 0.44434 0.44837 0.45065 0.45359 0.46145 0.46324 0.46568 0.47303 0.47953 0.48078 0.48483 0.48801 0.49269 0.49529 0.50005 0.50093 0.50198 0.50390 0.50392 0.50526 0.50938 0.50993 0.51156 0.51249 0.51343 0.51647 0.51982 0.52187 0.52450 0.52535 0.53000 0.53059 0.53550 0.53638 0.53726 0.53949 0.54093 0.54276 0.54410 0.54490 0.54769 0.54894 0.55030 0.55060 0.55340 0.55633 0.55716 0.56075 0.56159 0.56294 0.56568 0.56659 0.56736 0.56906 0.57129 0.57436 0.57602 0.57801 0.57996 0.58210 0.58364 0.58584 0.58640 0.58899 0.58932 0.59132 0.59267 0.59407 0.59460 0.59567 0.59903 0.60089 0.60157 0.60388 0.60520 0.60934 0.61002 0.61563 0.61728 0.61807 0.62013 0.62553 0.62764 0.63197 0.63460 0.63648 0.63854 0.64084 0.64144 0.64340 0.64446 0.64610 0.64798 0.65139 0.65416 0.65479 0.65581 0.65807 0.66173 0.66320 0.66628 0.66757 0.66971 0.67176 0.67255 0.67372 0.67585 0.67970 0.68188 0.68433 0.68690 0.69011 0.69358 0.69585 0.69760 0.69987 0.70378 0.70942 0.71047 0.71445 0.71499 0.71579 0.71880 0.72312 0.72715 0.73113 0.73284 0.73500 0.73743 0.73899 0.74579 0.75107 0.75426 0.75688 0.75734 0.75905 0.76049 0.76811 0.77141 0.77494 0.77795 0.78087 0.78300 0.78866 0.78889 0.79111 0.79580 0.79892 0.80153 0.80495 0.80636 0.80709 0.80959 0.81133 0.81315 0.81590 0.81720 0.81877 0.82029 0.82280 0.82343 0.82489 0.82635 0.82900 0.82969 0.83339 0.83406 0.83522 0.83941 0.84233 0.84442 0.84638 0.84867 0.84890 0.85403 0.85486 0.85523 0.85754 0.86054 0.86436 0.86455 0.86863 0.86996 0.87041 0.87245 0.87690 0.87922 0.88150 0.88400 0.88557 0.88779 0.88979 0.89247 0.89390 0.89841 0.89891 0.90311 0.90482 0.90635 0.91075 0.91220 0.91586 0.91721 0.91897 0.91977 0.92439 0.92639 0.92740 0.92901 0.93225 0.93677 0.93982 0.94031 0.94340 0.94602 0.94865 0.95142 0.95455 0.95475 0.95888 0.96025 0.96188 0.96511 0.96721 0.97233 0.97331 0.97387 0.97614 0.97794 0.97946 0.98303 0.98510 0.98673 0.98780 0.99169 0.99565 0.99852 0.99948 1.00159 1.00517 1.00579 1.00853 1.01234 1.01758 1.01958 1.02115 1.02398 1.02977 1.03201 1.03475 1.03661 1.03817 1.03940 1.04406 1.04572 1.05119 1.05271 1.05514 1.05824 1.06187 1.06742 1.07367 1.07709 1.08017 1.08359 1.08607 1.08821 1.09138 1.09516 1.09787 1.09870 1.10353 1.10366 1.10984 1.11469 1.11573 1.12054 1.12364 1.12759 1.12966 1.13181 1.13353 1.13965 1.14241 1.14293 1.14567 1.14636 1.14950 1.15505 1.15944 1.16173 1.16749 1.16856 1.17243 1.17423 1.18002 1.18135 1.18515 1.19015 1.19426 1.19594 1.19727 1.20422 1.20612 1.20808 1.20846 1.21247 1.21750 1.21874 1.22018 1.22259 1.22666 1.22904 1.23122 1.23468 1.23529 1.23827 1.24018 1.24453 1.24525 1.24993 1.25198 1.25682 1.25883 1.26191 1.26581 1.26961 1.27078 1.27425 1.27973 1.28232 1.28234 1.28447 1.29104 1.29390 1.29709 1.29977 1.30423 1.30733 1.31418 1.31789 1.32021 1.32454 1.32655 1.32740 1.33420 1.33671 1.34199 1.34534 1.34781 1.35034 1.35432 1.35728 1.35888 1.36052 1.36767 1.37104 1.37279 1.37497 1.38217 1.38435 1.38773 1.38993 1.39574 1.39705 1.40105 1.40261 1.40486 1.40640 1.40971 1.41415 1.41592 1.41817 1.42025 1.42526 1.43156 1.43311 1.43641 1.43842 1.44185 1.44523 1.44571 1.44926 1.45247 1.45662 1.45984 1.46094 1.46172 1.46263 1.46319 1.46542 1.46853 1.47159 1.47594 1.47722 1.47793 1.48167 1.48695 1.49142 1.49303 1.49754 1.49979 1.50224 1.50529 1.50786 1.51066 1.51458 1.51648 1.52231 1.52582 1.52630 1.53112 1.53508 1.53920 1.54171 1.54412 1.54491 1.55102 1.56022 1.56313 1.57165 1.57753 1.58649 1.59352 1.60544 1.61145 1.61400 1.61912 1.62337 1.63692 1.63803 1.64696 1.65293 1.65461 1.66218 1.66876 1.67116 1.67961 1.68078 1.68586 1.69565 1.70198 1.70705 1.70915 1.71308 1.71654 1.72185 1.73227 1.73670 1.73819 1.74004 1.74323 1.74581 1.74647 1.75301 1.75581 1.75876 1.76036 1.76225 1.76485 1.76739 1.77074 1.77202 1.77355 1.77505 1.77598 1.77720 1.78143 1.78314 1.78814 1.79003 1.79282 1.79530 1.79809 1.80460 1.81092 1.81179 1.81410 1.81567 1.81998 1.82026 1.82518 1.82856 1.82912 1.83051 1.83307 1.83497 1.83715 1.84330 1.84699 1.84807 1.85158 1.85340 1.85662 1.85893 1.86125 1.86570 1.86955 1.87248 1.87626 1.87986 1.88177 1.88656 1.88984 1.89142 1.89449 1.89762 1.89996 1.90307 1.90348 1.90796 1.91042 1.91393 1.91669 1.91719 1.92064 1.92174 1.92408 1.92647 1.92903 1.93586 1.93851 1.94020 1.94197 1.94274 1.94475 1.94867 1.95152 1.95405 1.95712 1.95886 1.96312 1.96723 1.96851 1.97372 1.97526 1.97817 1.98065 1.98356 1.98796 1.98986 1.99125 1.99291 1.99505 2.00046 2.00603 2.00896 2.01151 2.01314 2.01511 2.02016 2.02227 2.02410 2.02624 2.03284 2.03711 2.03873 2.04243 2.04524 2.05021 2.05386 2.05676 2.06199 2.06267 2.06547 2.06844 2.07220 2.07755 2.07827 2.07960 2.08314 2.08597 2.09195 2.09390 2.09514 2.10043 2.10266 2.10369 2.10759 2.11245 2.11633 2.11886 2.12445 2.12738 2.12967 2.13692 2.13820 2.14406 2.14514 2.14767 2.15202 2.15292 2.15472 2.15875 2.16114 2.16534 2.16805 2.16820 2.16940 2.17190 2.17430 2.17513 2.17771 2.17931 2.18133 2.18349 2.18730 2.18789 2.18975 2.19103 2.19271 2.19738 2.20855 2.20964 2.21963 2.22234 2.22746 2.23100 2.23606 2.23728 2.23806 2.23929 2.24223 2.24455 2.24872 2.25033 2.25294 2.25404 2.25814 2.26576 2.26795 2.27137 2.27648 2.27780 2.28060 2.28198 2.28290 2.28372 2.28443 2.28696 2.29024 2.29232 2.29359 2.30213 2.30369 2.30621 2.30999 2.31681 2.31835 2.32029 2.32417 2.32825 2.32943 2.33525 2.34031 2.34435 2.35551 2.36240 2.36698 2.37482 2.38175 2.40278 2.40602 2.41024 2.41213 2.41461 2.41804 2.42957 2.43932 2.44235 2.44646 2.44970 2.45804 2.45961 2.46250 2.46658 2.47250 2.47527 2.47670 2.47964 2.48306 2.48435 2.48659 2.49309 2.50226 2.50499 2.50992 2.51231 2.51641 2.52354 2.52501 2.52739 2.53140 2.54449 2.54816 2.55623 2.55656 2.55816 2.55935 2.56002 2.56704 2.57159 2.57460 2.57874 2.58036 2.58752 2.58848 2.59247 2.59622 2.60086 2.61528 2.62342 2.63374 2.63698 2.64195 2.64458 2.64553 2.64761 2.64848 2.64909 2.65198 2.65510 2.65820 2.66582 2.68487 2.68522 2.68849 2.69271 2.70182 2.70381 2.70443 2.70531 2.70873 2.71146 2.71381 2.71517 2.71604 2.71926 2.72785 2.73345 2.74176 2.74631 2.74726 2.75055 2.75453 2.75822 2.76103 2.76370 2.76734 2.76896 2.76985 2.77543 2.77689 2.78868 2.79870 2.80800 2.81026 2.82078 2.82151 2.82238 2.82389 2.82828 2.85702 2.86659 2.87583 2.88331 2.89183 2.89478 2.90740 2.90930 2.91331 2.91923 2.93506 2.96920 2.98515 2.98975 2.99396 2.99945 3.00683 3.00950 3.01088 3.01699 3.02091 3.02656 3.02767 3.03983 3.04526 3.05401 3.06013 3.06153 3.06620 3.06872 3.07551 3.07749 3.08236 3.10561 3.11144 3.11394 3.12166 3.12925 3.14065 3.16371 3.17016 3.18988 3.20124 3.21294 3.21721 3.22763 3.23508 3.24990 3.27822 3.27995 3.28162 3.28520 3.43226 3.43789 3.45291 3.45387 3.45760 3.45889 6.50033 11.25118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 Rh Rh O O O O O O O O C C C C C C C C C H H H C H H H C H H H C H H H H H H N C C O C O C C C C H C H H H N C C O C O C C C C H C H H H H N C C O C O C C C C H C H H H N C C O C O C C C C H C H H H C C C H C C C C C C H C O C C H C C C H H C H H H H C H H H H H H C H H H 0.372265 0.467098 -0.509322 -0.529884 -0.513919 -0.505997 -0.518706 -0.524777 -0.527989 -0.518513 0.698249 0.720390 0.715584 0.714468 -0.071286 -0.076944 -0.096344 -0.079391 -0.453918 0.156564 0.181429 0.178937 -0.459094 0.155736 0.177938 0.181672 -0.452680 0.182574 0.178027 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