Gaussian 16 9-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 96 96 195 195 2254 (5D, 7F) def2TZVPP RMN15 def2TZVPP SP # mn15/def2tzvpp scrf=(solvent=2-propanol,smd) scf=xqc guess=read geom=check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 763.8503700000007 AuxInfo=1/0/N:53,12,32,25,49,1,5,20,40,2,4,38,18,19,6,22,17,3,46,16,29,11,48,30,31;65,89,92,83,86,85,88,79,81,72,60,80,82,76,78,75,57,43,62,59,64,44,45,66,67;37;36;47/E:(6,7)(10,11)(24,25);(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(22,23);;;/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25-1;2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,19.3,22.1,23.1,24.1;;;/rA:96nC3C3C3C3C3C3HHHHCCHHHC3C3C3C3C3HC3HHCHHHC3O3OCHHHPdNa5CHCHHC3O1O3CHOCHHHCHHHCHNCHC3HO3CO1OHHHHCHHCC3HC3C3C3C3C3C3HC3C3HC3C3HHC3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;s6;s12;s12;s12;s11;s16;s16;s17;s18;s18;s19s20;s19;s20;s11;s25;s25;s25;s11;s29;s29;s22;s32;s32;s32;s30;s30s31s36;s36;s38;s17s38;s40;s40;;s43;s36s37s43;s36s38;s36;s46;s46;s48;s49;s49;s49;s53;s53;s53;s43;s57;s57;s57;s59;s59;s60;s37s60;s60;s62;s62;s64;s65;s65;s65;s67;s72;s72;s72;s75;s75;s75;s76;s76;s78;s78s80;s79;s79;s80;s81;s81;s82;s83s85;s83;s85;s86s88;s86;s88;s89;s92;/rC:-5.9323,1.713,.7698;-4.8147,1.4735,-.037;-4.7386,.3204,-.8214;-5.8347,-.5583,-.8089;-6.9459,-.3143,-.0088;-7.0139,.8282,.8048;-5.9625,2.6156,1.3874;-3.9894,2.1874,-.0495;-5.7909,-1.4712,-1.4112;-7.777,-1.0259,-.006;-3.5477,-.0397,-1.7058;-8.2237,1.0965,1.6593;-8.5386,.1941,2.2042;-8.0274,1.8894,2.3945;-9.0799,1.4178,1.0449;-3.0165,-1.4534,-1.4116;-2.8602,-2.0117,-.1135;-2.592,-2.234,-2.4975;-2.3042,-3.2974,-.0018;-2.0214,-3.4976,-2.3547;-2.6981,-1.8406,-3.5084;-1.86,-4.0572,-1.0876;-2.2134,-3.7279,1.0016;-1.6999,-4.0496,-3.2423;-4.047,.1315,-3.1608;-3.2278,.0652,-3.8917;-4.8064,-.6251,-3.4079;-4.4864,1.1333,-3.2484;-2.3754,.9632,-1.6147;-1.2204,.4769,-1.3549;-2.555,2.1638,-1.8846;-1.1905,-5.3884,-.8859;-.1062,-5.2537,-.7355;-1.5827,-5.9094,-.0005;-1.3205,-6.0428,-1.7595;-.7897,.4671,.8106;-.213,2.514,-1.5176;-2.5239,-.1689,1.7672;-3.1635,.7121,1.9176;-3.2759,-1.376,1.2055;-3.2242,-2.1779,1.9604;-4.3357,-1.0888,1.1601;1.4346,2.2268,1.1594;.9012,2.2536,2.2908;1.0509,1.493,.1996;-1.4717,-.2741,2.7098;-.1411,1.2166,2.0286;-1.3966,.5623,3.7991;-.741,-1.5647,2.9842;-1.8784,1.3816,3.6118;-.7465,-2.1662,2.0612;-1.32,-2.1265,3.742;.6841,-1.3401,3.4791;1.2593,-.7581,2.7401;.6831,-.7732,4.4199;1.2001,-2.2973,3.649;2.6178,3.1607,.9024;2.8516,3.6296,1.8683;3.8039,2.4138,.5188;2.2139,4.3217,-.0367;4.3099,1.9541,1.2719;4.1054,1.9275,-.711;1.4348,4.8708,.5181;1.6161,3.8994,-1.2424;3.3894,5.2483,-.31;3.5869,2.2565,-1.7708;5.1268,1.0719,-.6189;2.3001,3.3295,-1.6796;3.0456,6.1209,-.8811;3.8547,5.5941,.6245;4.1499,4.7242,-.9077;5.5216,.317,-1.756;5.0942,.7701,-2.6628;6.6191,.3732,-1.8073;5.0574,-1.1265,-1.5804;3.5499,-1.2533,-1.5099;5.4599,-1.7101,-2.4278;5.4964,-1.7211,-.257;2.5948,-.8769,-2.4518;3.1632,-1.8384,-.2924;6.7794,-1.8694,.2587;4.3737,-2.1161,.4938;1.2466,-1.1082,-2.1702;2.8937,-.4063,-3.3929;1.8137,-2.0769,-.0146;6.9366,-2.4224,1.5352;7.6555,-1.5604,-.319;4.5294,-2.6638,1.7686;.8601,-1.7062,-.963;.4674,-.8179,-2.8777;1.508,-2.5428,.9264;5.8201,-2.8141,2.2825;7.9382,-2.548,1.9524;3.6569,-2.9639,2.3551;-.203,-1.8665,-.7736;5.9603,-3.2409,3.2783;/R:/0/N:53,12,32,65,25,49,89,92,83,86,85,88,79,81,1,5,20,2,4,18,19,40,72,6,22,60,17,3,80,82,76,78,75,16,38,57,43,29,62,11,46,59,37,44,66,48,67,64,31,45,30,36/E:(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(29,30)(31,32)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,25.3,27.3,28.3,29.3,30.3,31.3,32.3,34.3,37.3,38.3,39.3,43.5,44.1,45.1,48.3,50.3,51.3,52.6 g16 Output=sp_R-ts4prime_a.log nprocshared=22 mem=22GB oldchk=0.chk # mn15/def2tzvpp scrf=(solvent=2-propanol,smd) scf=xqc guess=read geom 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=73,74=-73,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=73/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/gfernan/job_34983589/Gau-167913.chk" Charge = 0 Multiplicity = 1 2566 A 2254 A 3453 2566 8164.7372425844 96 1.00e+00 60 T 0.0883429 0.0404131 0.0359238 14 -2533.78144244 PT91799.400S Sat Nov 9 13:25:27 2024 -37.86548 -18.86745 -18.83323 -18.81916 -18.81912 -18.81704 -18.81345 -18.78733 -18.78369 -14.13480 -10.21785 -10.17536 -10.15688 -10.12295 -10.10955 -10.10625 -10.10215 -10.06994 -10.06151 -10.05688 -10.05602 -10.05549 -10.05469 -10.05468 -10.05412 -10.05403 -10.05224 -10.05064 -10.04987 -10.04985 -10.04875 -10.04833 -10.04814 -10.04745 -10.04711 -10.04394 -10.04356 -10.04323 -10.04317 -10.04240 -10.04235 -10.04234 -10.04171 -10.04060 -10.03848 -10.03798 -10.03473 -10.03270 -10.03258 -10.03237 -10.02803 -3.38742 -2.16355 -2.12479 -2.12063 -2.10070 -1.17158 -1.17039 -1.16922 -1.16847 -1.12949 -1.09924 -1.09196 -1.08360 -1.06413 -1.03240 -1.00295 -0.98703 -0.93672 -0.91439 -0.89883 -0.89031 -0.85591 -0.85422 -0.84784 -0.82997 -0.81495 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1.80155 1.80418 1.80807 1.81281 1.81604 1.81973 1.82404 1.82610 1.82818 1.82897 1.83720 1.83874 1.84471 1.85157 1.85851 1.85993 1.86427 1.86717 1.87269 1.87456 1.87944 1.88391 1.88510 1.88746 1.89030 1.89620 1.90265 1.90774 1.91214 1.91327 1.91727 1.92051 1.92256 1.93277 1.93544 1.93903 1.94240 1.94756 1.95365 1.95498 1.95714 1.96117 1.96764 1.97424 1.97520 1.97733 1.98387 1.98690 1.99484 1.99982 2.00338 2.00479 2.00702 2.01190 2.01479 2.01768 2.02162 2.02285 2.02516 2.02667 2.02767 2.03367 2.03810 2.04037 2.04475 2.04737 2.04858 2.05262 2.05812 2.05870 2.06007 2.06557 2.06981 2.07255 2.07436 2.07862 2.08176 2.08531 2.08744 2.09071 2.09392 2.09553 2.10423 2.10648 2.11002 2.11182 2.11552 2.11910 2.12170 2.12696 2.12968 2.13082 2.13621 2.13845 2.13926 2.14249 2.14783 2.15605 2.15774 2.16062 2.16201 2.16459 2.16754 2.16868 2.17506 2.17738 2.18294 2.18589 2.19323 2.19518 2.19850 2.20150 2.20489 2.21177 2.21602 2.21991 2.22679 2.22756 2.22894 2.23685 2.23824 2.24357 2.24575 2.25149 2.25233 2.26191 2.26330 2.26826 2.26942 2.27305 2.28012 2.28050 2.28296 2.28812 2.29660 2.29884 2.30213 2.30614 2.30700 2.31110 2.31438 2.31837 2.32263 2.32426 2.32791 2.33371 2.33484 2.33994 2.34368 2.34604 2.34909 2.35178 2.36054 2.36125 2.36741 2.36883 2.37221 2.38004 2.38219 2.38744 2.39617 2.39813 2.40081 2.40625 2.40950 2.41860 2.42414 2.42619 2.42978 2.43721 2.43895 2.44059 2.44578 2.45374 2.45561 2.45947 2.46786 2.46906 2.47538 2.48025 2.48313 2.48802 2.49310 2.49511 2.49870 2.50156 2.50581 2.50985 2.51154 2.51881 2.52174 2.52633 2.53119 2.53794 2.54009 2.54544 2.54825 2.55335 2.55786 2.56065 2.56645 2.56852 2.57122 2.57429 2.58033 2.58256 2.58812 2.59232 2.59532 2.60140 2.60480 2.60809 2.60997 2.61231 2.61941 2.62187 2.62789 2.63094 2.63502 2.63786 2.64435 2.64532 2.65077 2.65551 2.65903 2.65994 2.66134 2.66624 2.66994 2.67238 2.67543 2.67660 2.68332 2.68484 2.68614 2.69055 2.69409 2.69736 2.70217 2.70650 2.70896 2.71080 2.71302 2.71515 2.71881 2.72264 2.72394 2.72623 2.73093 2.73209 2.73347 2.73460 2.74105 2.74514 2.74597 2.74857 2.74986 2.75167 2.75735 2.76052 2.76317 2.76481 2.76676 2.77380 2.77481 2.77783 2.78188 2.78398 2.78466 2.78976 2.79308 2.79573 2.79762 2.80284 2.80605 2.80821 2.80962 2.81204 2.81635 2.81778 2.82212 2.82334 2.82672 2.82830 2.83053 2.83342 2.83812 2.84137 2.84210 2.84759 2.84983 2.85081 2.85284 2.85448 2.85704 2.86339 2.86389 2.86623 2.86798 2.87100 2.87437 2.87815 2.88034 2.88573 2.88664 2.88823 2.89039 2.89239 2.89410 2.89660 2.89781 2.90139 2.90327 2.90463 2.90658 2.90991 2.91219 2.91778 2.92046 2.92316 2.92598 2.93033 2.93335 2.93483 2.94017 2.94365 2.94455 2.94566 2.94777 2.94961 2.95225 2.95587 2.95855 2.95918 2.96159 2.96660 2.96765 2.96878 2.96987 2.97271 2.97449 2.97694 2.98022 2.98110 2.98401 2.98760 2.98941 2.99123 2.99285 2.99408 2.99755 3.00084 3.00564 3.00661 3.00715 3.01103 3.01160 3.01556 3.01738 3.01916 3.02153 3.02571 3.02796 3.02882 3.03066 3.03227 3.03420 3.03712 3.04054 3.04321 3.04343 3.04589 3.05142 3.05424 3.05636 3.05766 3.06341 3.06482 3.06592 3.06802 3.06937 3.07223 3.07512 3.07714 3.08118 3.08238 3.08543 3.08954 3.09210 3.09296 3.09432 3.09946 3.10211 3.10265 3.10588 3.10795 3.10942 3.11192 3.11458 3.11655 3.11957 3.12061 3.12555 3.12663 3.12917 3.13179 3.13292 3.13491 3.13624 3.13753 3.13957 3.14188 3.14577 3.14711 3.15008 3.15234 3.15597 3.15818 3.15978 3.16377 3.16696 3.16820 3.17010 3.17156 3.17576 3.17842 3.18180 3.18314 3.18593 3.18674 3.19059 3.19126 3.19601 3.20046 3.20240 3.20244 3.20572 3.20971 3.21213 3.21379 3.21698 3.21894 3.22464 3.22606 3.22690 3.22962 3.23156 3.23239 3.23732 3.24004 3.24188 3.24626 3.24729 3.25301 3.25414 3.25577 3.25703 3.26152 3.26315 3.26473 3.26739 3.27184 3.27222 3.27537 3.27744 3.27877 3.28193 3.28549 3.28815 3.28864 3.29077 3.29292 3.29749 3.30079 3.30304 3.30476 3.30677 3.30765 3.31074 3.31302 3.31640 3.31813 3.32183 3.32356 3.32504 3.32756 3.33102 3.33283 3.33471 3.33692 3.34029 3.34115 3.34384 3.34603 3.34901 3.35016 3.35154 3.35210 3.35608 3.35858 3.36165 3.36340 3.36515 3.36819 3.36891 3.37125 3.37516 3.37626 3.37917 3.38286 3.38370 3.38634 3.39032 3.39103 3.39289 3.39739 3.39810 3.39950 3.40318 3.40829 3.40878 3.41079 3.41219 3.41637 3.41740 3.42143 3.42247 3.42405 3.42855 3.42934 3.43072 3.43274 3.43817 3.44066 3.44279 3.44429 3.44519 3.44760 3.45500 3.45736 3.45816 3.45913 3.46180 3.46207 3.46500 3.46604 3.46901 3.47312 3.47627 3.47711 3.47844 3.48041 3.48168 3.48382 3.48659 3.48819 3.49042 3.49179 3.49546 3.49667 3.49768 3.50176 3.50372 3.50857 3.51096 3.51437 3.51543 3.51988 3.52371 3.52726 3.52799 3.52999 3.53363 3.53604 3.53754 3.54031 3.54155 3.54246 3.54346 3.55013 3.55158 3.55379 3.55583 3.55824 3.56168 3.56427 3.56627 3.56867 3.57373 3.57540 3.58126 3.58699 3.59180 3.59317 3.59577 3.59914 3.60048 3.60218 3.60475 3.60675 3.60840 3.61515 3.62023 3.62259 3.62488 3.62927 3.63329 3.63620 3.64047 3.64231 3.64403 3.64649 3.65012 3.65218 3.65289 3.65650 3.66250 3.66545 3.66672 3.67175 3.67514 3.67694 3.67902 3.67993 3.68222 3.68834 3.68942 3.69322 3.69355 3.69515 3.69918 3.70318 3.70768 3.71103 3.71169 3.71278 3.71572 3.71766 3.72305 3.72447 3.72730 3.72802 3.73066 3.73356 3.73489 3.73834 3.74308 3.74551 3.75000 3.75393 3.75653 3.76048 3.76128 3.76566 3.77025 3.77408 3.77525 3.77909 3.78132 3.78246 3.79023 3.79286 3.79648 3.79867 3.80179 3.80397 3.80770 3.81172 3.81359 3.81639 3.82077 3.82139 3.82552 3.82993 3.83433 3.83736 3.83894 3.84154 3.84235 3.84394 3.84914 3.85134 3.85388 3.86074 3.86253 3.86536 3.86872 3.87178 3.87340 3.87643 3.87844 3.88149 3.88193 3.88455 3.88732 3.88844 3.88973 3.89592 3.90005 3.90204 3.90334 3.90843 3.91194 3.91290 3.91606 3.92096 3.92325 3.92408 3.93114 3.93157 3.93389 3.93893 3.94193 3.94299 3.94477 3.94912 3.94968 3.95554 3.95695 3.96137 3.96431 3.96475 3.96939 3.97179 3.97462 3.97808 3.98076 3.98538 3.98798 3.98911 3.98930 3.99299 3.99557 4.00103 4.00849 4.01004 4.01141 4.01627 4.01677 4.01897 4.02285 4.02837 4.03070 4.03336 4.03486 4.03725 4.03956 4.04141 4.04479 4.04671 4.04989 4.05338 4.05537 4.05772 4.05990 4.06222 4.06654 4.07095 4.07242 4.07420 4.07895 4.08094 4.08456 4.08495 4.08843 4.08954 4.09339 4.09456 4.09707 4.09757 4.10014 4.10205 4.10846 4.11048 4.11354 4.11614 4.11823 4.11969 4.12266 4.12453 4.12789 4.12856 4.12966 4.13313 4.13488 4.13835 4.14181 4.14366 4.14576 4.14740 4.15108 4.15322 4.15601 4.15739 4.16032 4.16178 4.16341 4.16726 4.17040 4.17484 4.17803 4.18084 4.18218 4.18549 4.18876 4.19066 4.19454 4.19748 4.20136 4.20227 4.20409 4.20613 4.20880 4.21135 4.21581 4.21868 4.21964 4.22346 4.22780 4.23138 4.23715 4.23988 4.24063 4.24236 4.24361 4.24705 4.24844 4.25276 4.25430 4.26099 4.26473 4.26608 4.27432 4.27698 4.27889 4.28437 4.28516 4.28670 4.29128 4.29660 4.29942 4.30694 4.30872 4.31166 4.31620 4.31704 4.32257 4.32320 4.32848 4.33063 4.33621 4.33886 4.34222 4.34604 4.35264 4.35314 4.35479 4.35861 4.36567 4.36766 4.36848 4.37352 4.37582 4.38163 4.38352 4.38408 4.38982 4.39191 4.39784 4.39945 4.40614 4.41161 4.41267 4.41990 4.42490 4.42636 4.42943 4.43120 4.43854 4.44691 4.45515 4.45811 4.46115 4.46382 4.46731 4.47276 4.47415 4.47939 4.48349 4.48616 4.49091 4.49377 4.49698 4.50135 4.50602 4.50649 4.51063 4.51726 4.52351 4.52778 4.53370 4.53657 4.53777 4.54145 4.54243 4.54575 4.55133 4.55590 4.55971 4.56148 4.56268 4.56570 4.56962 4.57353 4.57585 4.58227 4.58325 4.58426 4.59030 4.59652 4.59783 4.60336 4.60608 4.60977 4.61299 4.61810 4.62133 4.62197 4.62497 4.62846 4.63249 4.63408 4.63664 4.64000 4.64283 4.64658 4.64799 4.65189 4.65321 4.65755 4.66321 4.66634 4.67132 4.67732 4.67812 4.68377 4.68684 4.68855 4.69580 4.70004 4.70163 4.70266 4.70662 4.71056 4.71303 4.71496 4.71693 4.72350 4.72456 4.73202 4.73323 4.73453 4.74689 4.74719 4.75319 4.75831 4.75926 4.76416 4.76685 4.77764 4.78042 4.78491 4.78736 4.79260 4.79651 4.80137 4.80265 4.80718 4.81034 4.81574 4.82140 4.82355 4.82843 4.83643 4.83879 4.84072 4.84370 4.84969 4.85468 4.85930 4.86176 4.86394 4.86691 4.87266 4.88219 4.88418 4.88892 4.89825 4.90654 4.90837 4.91111 4.91437 4.91887 4.92493 4.92768 4.92904 4.93339 4.94172 4.94796 4.94948 4.95604 4.96048 4.96762 4.97229 4.97777 4.98101 4.98378 4.98998 4.99895 5.00490 5.00775 5.01009 5.01445 5.01685 5.01836 5.01921 5.02661 5.03003 5.03415 5.03792 5.04376 5.04616 5.04875 5.05552 5.05708 5.06026 5.06444 5.06737 5.07092 5.07430 5.07648 5.08136 5.08545 5.08838 5.09138 5.09513 5.10620 5.10988 5.11488 5.11579 5.12114 5.12292 5.12537 5.13066 5.13284 5.13456 5.13993 5.14270 5.14772 5.15170 5.15647 5.15855 5.16178 5.16587 5.17008 5.17294 5.18011 5.18180 5.18597 5.19156 5.19562 5.20029 5.20183 5.20424 5.20906 5.21131 5.21502 5.21707 5.22368 5.22924 5.23228 5.23474 5.23690 5.24355 5.24383 5.24459 5.24734 5.25112 5.25354 5.25884 5.26294 5.27188 5.27526 5.27776 5.28405 5.28466 5.29189 5.29761 5.29994 5.30836 5.30997 5.31743 5.31887 5.31980 5.32527 5.33128 5.33486 5.34193 5.34560 5.34781 5.35142 5.35712 5.36184 5.36962 5.38374 5.39188 5.39590 5.39884 5.40618 5.41289 5.41441 5.42296 5.42412 5.42682 5.43032 5.43503 5.44334 5.44978 5.45150 5.45508 5.46033 5.46593 5.46843 5.47198 5.47647 5.47674 5.48220 5.48323 5.48607 5.49059 5.49214 5.49555 5.50302 5.50943 5.51663 5.52086 5.53138 5.53537 5.53622 5.53773 5.54343 5.54983 5.55386 5.55724 5.56728 5.57073 5.57748 5.58373 5.59555 5.60514 5.60930 5.61705 5.61955 5.62293 5.64019 5.64341 5.65339 5.66362 5.67271 5.67513 5.69552 5.70924 5.71736 5.72800 5.73498 5.73916 5.76340 5.76895 5.77678 5.77729 5.79032 5.79808 5.80880 5.81710 5.82227 5.82742 5.84137 5.85412 5.86857 5.88667 5.91160 5.92354 5.93030 5.94439 5.95684 5.96916 5.97230 5.97808 5.99197 5.99578 6.01507 6.01729 6.02834 6.05047 6.06983 6.11354 6.14908 6.16126 6.22159 6.23215 6.23554 6.24912 6.26642 6.27705 6.29867 6.31497 6.34595 6.35208 6.35515 6.41271 6.41521 6.44230 6.45478 6.46089 6.51678 6.53396 6.55385 6.55895 6.57368 6.60413 6.61668 6.61790 6.65428 6.66202 6.66604 6.67963 6.69894 6.71484 6.72139 6.73563 6.74049 6.74292 6.75747 6.80859 6.82830 6.86883 6.89535 6.90800 6.91325 6.94384 6.99457 7.00444 7.03240 7.04136 7.09100 7.09663 7.10581 7.15974 7.22913 7.23683 7.25681 7.31199 7.33584 7.37086 7.47739 21.77132 21.97357 22.00279 22.17273 22.18374 22.20031 22.23199 22.25135 22.25395 22.25779 22.28916 22.31391 22.32970 22.33640 22.34476 22.35959 22.38341 22.39402 22.42061 22.44885 22.45784 22.47025 22.47385 22.48131 22.52297 22.58169 22.62832 22.63295 22.65282 22.70862 22.71933 22.72260 22.75257 22.76611 22.77099 22.77854 22.90499 23.08864 23.12863 23.14033 23.28362 31.81826 32.14520 42.34672 42.37759 42.45325 42.47693 42.49406 42.55261 42.57953 42.71389 106.67657 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 C C C C C C H H H H C C H H H C C C C C H C H H C H H H C O O C H H H Pd Na C H C H H C O O C H O C H H H C H H H C H N C H C H O C O O H H H H C H H C C H C C C C C C H C C H C C H H C H H H H -0.203519 -0.280250 -0.056151 -0.188507 -0.217041 -0.085642 0.245172 0.232477 0.248870 0.248009 -0.100118 -0.537832 0.192440 0.175046 0.200825 0.063414 0.146774 -0.304230 -0.106923 -0.192421 0.245511 -0.159648 0.223242 0.248231 -0.594903 0.222242 0.233021 0.232338 0.349039 -0.545420 -0.475430 -0.520451 0.182950 0.187595 0.184797 -0.011558 0.716811 -0.164325 0.266170 -0.738918 0.278653 0.245803 0.426536 -0.386867 -0.477029 0.047118 0.197653 -0.310190 -0.277450 0.285502 0.129103 0.239873 -0.557551 0.119517 0.206835 0.199666 -0.269374 0.303392 -0.221883 -0.114675 0.266253 0.405225 0.257978 -0.442187 -0.531534 -0.413126 -0.213475 0.296923 0.199372 0.198381 0.180603 -0.414993 0.257239 0.257309 -0.123582 -0.178474 0.255147 -0.169020 -0.183721 -0.010604 -0.117029 0.055517 -0.207070 0.258529 -0.198531 -0.291589 0.257826 -0.179505 -0.010341 0.224370 0.260688 -0.270366 0.248800 0.236872 -0.038106 0.249902 -0.00000 5.2953 0.7769 1.1882 5.4823 -277.2592 -303.6836 -315.2162 12.4812 -14.4802 4.5688 21.4605 -4.9639 -16.4966 12.4812 -14.4802 4.5688 169.8934 182.8853 -37.9397 25.5515 43.2792 70.6644 35.3823 0.9310 76.4296 -29.2270 -25021.8621 -9491.4637 -5772.0587 43.4068 -750.4940 429.2897 82.1768 -75.3638 -65.2917 -6405.6041 -5333.1374 -2525.1284 168.4131 12.7857 -48.6449 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-EXP-1-05 GFERNAN 2024-11-09T00:00:00.000 0 SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-2533.7814424 RMSD=2.919e-09 Dipole=2.0834177,0.3069504,0.466184 Quadrupole=15.950011,-3.6718658,-12.2781452,9.2520347,-10.7966763,3.3714752 PG=C01 [X(C41H44N1Na1O8Pd1)] 0 -5.9318216931 1.7162091993 0.768646845 0 -4.8143609987 1.4746232827 -0.0377608039 0 -4.7384547341 0.3193976629 -0.8190684312 0 -5.8344936296 -0.5593188634 -0.8039975473 0 -6.9455546059 -0.3132160737 -0.0043010595 0 -7.0133929473 0.8315258851 0.8062621477 0 -5.9618680149 2.6205152764 1.3839060984 0 -3.9891021497 2.1884882099 -0.0523195961 0 -5.7907588556 -1.473804261 -1.4038901544 0 -7.7765362774 -1.024809326 0.0006187173 0 -3.5476556876 -0.0429800135 -1.7027102958 0 -8.2229740779 1.1020461394 1.6603215621 0 -8.5377026165 0.2010572649 2.20770237 0 -8.0265208127 1.8969228838 2.3933555993 0 -9.079343415 1.42165777 1.0452170964 0 -3.0163830766 -1.4559170275 -1.4049014082 0 -2.8597800604 -2.0106750731 -0.1053485021 0 -2.5920997491 -2.2393695849 -2.488815635 0 -2.3037294902 -3.2960997318 0.0096511361 0 -2.0214266049 -3.5026012163 -2.3427882022 0 -2.6984623683 -1.8487301453 -3.5007587897 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