Gaussian 16 10-Feb-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 48 (5D, 7F) def2SVP UwB97XD def2SVP SP #p pop=mk uwb97xd scrf=(smd,solvent=dichloromethane) nosymm guess=read geom=checkpoint def2svp 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 0 382.20312199999984 AuxInfo=1/0/N:8,19,33,44,4,6,15,17,29,31,40,42,2,3,13,14,27,28,38,39,1,12,26,37,48,25,23,24/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,28.4/rA:48nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPP4OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHO1/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;;s23s24;s24;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s24;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s24;/rC:2.8506,.0868,-1.4756;3.59,-.9187,-2.1221;3.4358,1.3254,-1.158;4.9251,-.6801,-2.4312;3.1379,-1.8821,-2.3642;4.7727,1.5425,-1.471;2.8475,2.0994,-.6577;5.5132,.544,-2.1074;5.5111,-1.4592,-2.9223;5.2377,2.4979,-1.2214;6.5622,.7217,-2.354;.3931,-1.64,-1.6417;-.334,-2.4862,-.7849;.4505,-1.891,-3.0267;-.9609,-3.6068,-1.3153;-.3941,-2.2731,.2837;-.1824,-3.0166,-3.5381;.9864,-1.2122,-3.695;-.8839,-3.8723,-2.6849;-1.5143,-4.2782,-.6563;-.1352,-3.2246,-4.6085;-1.3827,-4.7536,-3.0937;1.1462,-.1707,-1.0142;.703,1.1804,1.5376;.9836,-.1968,.5866;1.8731,.8909,2.8669;1.5414,1.2677,4.1745;3.1497,.3862,2.5801;2.4836,1.1326,5.1923;.5492,1.664,4.404;4.0842,.255,3.603;3.4176,.0934,1.562;3.7513,.6265,4.907;2.2241,1.423,6.2123;5.0771,-.1417,3.3816;4.4869,.5194,5.7074;-.9813,.9339,2.0964;-1.9494,1.8561,1.6833;-1.3387,-.1722,2.8805;-3.2785,1.6722,2.0604;-1.6586,2.7124,1.0707;-2.6686,-.3486,3.2502;-.5815,-.8907,3.2054;-3.6357,.5727,2.8403;-4.037,2.3906,1.7429;-2.9533,-1.2073,3.8617;-4.6782,.431,3.1342;.9089,2.3869,.6817; g16 /home/administrator/Gaussian16/g16/l1.exe "/tmp/Gau-27314.inp" -scrdir="/tmp/" oldchk=diP_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk chk=diP_wB97XD_def2svp_SMD-DCM_ener_popmk.chk mem=24GB nprocshared=15 #p pop=mk uwb97xd scrf=(smd,solvent=dichloromethane) nosymm guess=read 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,72=9,74=-58,116=2/1,2,3 4/5=1/1 5/5=2,38=6,53=9/2 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1/1,2 99/5=1,9=1/99 prereaction Redundant internal coordinates found in file. (old form). 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 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 12.9400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /home/administrator/Gaussian16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 48 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Grimme-D2 -0.0367672114 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0.000000 1.405593 0.000000 1.406260 2.447341 0.000000 2.409340 1.391071 2.803797 0.000000 2.179182 1.091430 3.439804 2.154926 0.000000 2.411163 2.807186 1.390160 2.425892 3.898542 0.000000 2.172424 3.435778 1.093330 3.897081 4.341529 2.162930 0.000000 2.774442 2.416292 2.414018 1.396100 3.405041 1.396465 3.409782 0.000000 3.400205 2.150163 3.895375 1.091598 2.474404 3.414888 4.988662 2.162630 0.000000 3.402405 3.898667 2.150710 3.414835 4.990013 1.091494 2.487900 2.163017 4.315866 0.000000 3.866635 3.402795 3.401388 2.156649 4.301911 2.157657 4.309824 1.092196 2.486810 2.488390 0.000000 3.008083 3.312276 4.276156 4.699371 2.848605 5.416494 4.579816 5.585871 5.278920 6.385039 6.644035 0.000000 4.151987 4.431998 5.373922 5.799173 3.861705 6.540626 5.582605 6.717175 6.307794 7.488366 7.765974 1.406709 0.000000 3.475348 3.408834 4.769660 4.673705 2.767855 5.735060 5.223099 5.692575 5.080113 6.740848 6.680757 1.408766 2.448521 0.000000 5.309956 5.346703 6.609254 6.667539 4.568871 7.708031 6.891740 7.731119 7.005837 8.700490 8.741407 2.410021 1.389211 2.804441 0.000000 4.380900 4.847187 5.449383 6.180817 4.431611 6.658374 5.523791 6.967740 6.768505 7.532922 8.019771 2.174263 1.091286 3.437700 2.157899 0.000000 4.804558 4.542780 6.132650 5.724609 3.699860 7.043524 6.606805 6.867622 5.934693 8.071805 7.801727 2.413053 2.807918 1.388893 2.428070 3.899186 0.000000 3.176206 3.055945 4.344626 4.170623 2.616968 5.183720 4.863691 5.108494 4.596873 6.160952 6.052159 2.179698 3.440199 1.092949 3.897291 4.342906 2.155537 0.000000 5.575183 5.390320 6.928706 6.633160 4.498639 7.924028 7.327536 7.794824 6.839238 8.955137 8.755492 2.775270 2.415217 2.413049 1.397219 3.407254 1.397265 3.405008 0.000000 6.227149 6.284029 7.493764 7.587059 5.504653 8.606503 7.726526 8.645558 7.901816 9.582560 9.649477 3.401424 2.149668 3.895896 1.091482 2.481769 3.416215 4.988729 2.162675 0.000000 5.449309 5.037460 6.735036 6.068111 4.189469 7.527052 7.269776 7.236159 6.151472 8.549112 8.093938 3.404716 3.899258 2.150239 3.416578 4.990521 1.091387 2.478320 2.163385 4.316410 0.000000 6.630861 6.354370 7.994963 7.537988 5.404908 8.953391 8.413766 8.751618 7.642479 9.995975 9.677213 3.867366 3.401637 3.399927 2.157751 4.305424 2.157659 4.302955 1.092104 2.486743 2.487694 0.000000 1.784490 2.785563 2.738918 4.067937 2.952712 4.036836 2.859184 4.558175 4.934992 4.889306 5.650265 1.766202 2.757687 2.737440 4.041862 2.911453 4.029178 2.880471 4.540221 4.906912 4.887438 5.632236 0.000000 3.858471 5.112206 3.841280 6.085994 5.525594 5.074047 3.203536 6.068688 7.069413 5.469139 7.048793 4.261246 4.462472 5.507274 5.815876 3.834388 6.645421 5.760645 6.773246 6.287029 7.607946 7.810963 2.921207 0.000000 2.796196 3.827691 3.372524 4.987575 4.023458 4.649353 3.208538 5.321958 5.865499 5.350483 6.372710 2.719608 2.976283 4.026163 4.361837 2.510102 5.130640 4.400304 5.262928 4.943916 6.116153 6.317240 1.609156 1.697077 0.000000 4.523202 5.577834 4.339382 6.312853 6.054222 5.258318 3.851292 6.173628 7.229973 5.533271 7.019507 5.377961 5.441648 6.670595 6.763914 4.671599 7.779280 6.947473 7.817295 7.113889 8.766475 8.831103 4.088750 1.794460 2.678465 0.000000 5.918896 6.973202 5.659334 7.673319 7.431444 6.510761 5.074259 7.467399 8.576760 6.655273 8.254019 6.603150 6.496572 7.938866 7.756296 5.605574 8.989552 8.269699 8.908025 7.964461 10.006665 9.880977 5.398894 2.768396 3.915326 1.400760 0.000000 4.077742 4.899727 3.864850 5.422347 5.439833 4.514723 3.675525 5.251976 6.265622 4.823940 6.008535 5.433927 5.631180 6.626282 6.929267 4.990412 7.753342 6.827270 7.881881 7.347441 8.689294 8.896743 4.152478 2.775646 3.001030 1.402380 2.430302 0.000000 6.759462 7.676807 6.424215 8.207639 8.162019 7.057555 5.940545 7.925357 9.040530 7.112372 8.587850 7.665549 7.534039 8.990440 8.756394 6.631334 10.027149 9.312591 9.921603 8.914427 11.040772 10.874420 6.481350 4.065703 5.022991 2.416371 1.393532 2.797283 0.000000 6.508020 7.649013 6.275579 8.447713 8.067571 7.236679 5.576067 8.264032 9.383525 7.370411 9.094784 6.891347 6.702936 8.237904 7.922839 5.776472 9.247729 8.605672 9.108016 8.073131 10.275771 10.056485 5.751444 2.910977 4.269007 2.171047 1.092772 3.423826 2.155429 0.000000 5.229051 5.865085 4.922752 6.163876 6.408680 5.279956 4.804686 5.893603 6.895992 5.443964 6.468711 6.687452 6.803567 7.858918 8.034659 6.120846 8.938845 8.062901 9.014071 8.368748 9.866078 9.990943 5.489248 4.068808 4.349365 2.415605 2.796151 1.391718 2.420367 3.888909 0.000000 3.090060 3.824460 2.986019 4.337770 4.404078 3.624292 3.045619 4.249574 5.186734 4.103894 5.061442 4.734455 5.122118 5.813528 6.414072 4.665089 6.974397 5.937233 7.229387 6.953805 7.855262 8.258974 3.444620 2.924245 2.638131 2.173490 3.424170 1.092726 3.889988 4.332656 2.153260 0.000000 6.468441 7.198787 6.113273 7.545495 7.716265 6.523957 5.826838 7.232789 8.291312 6.577953 7.786686 7.700609 7.666563 8.954151 8.879284 6.853259 10.003296 9.220629 9.967941 9.095815 10.976333 10.923104 6.517854 4.577311 5.196547 2.785568 2.414818 2.415407 1.394473 3.403369 1.396164 3.403675 0.000000 7.828326 8.764264 7.469881 9.296722 9.236687 8.095927 6.931323 8.989361 10.126867 8.093076 9.627703 8.626666 8.413500 9.974354 9.597243 7.460895 10.980533 10.326239 10.810133 9.677722 12.010654 11.737154 7.478230 4.921960 5.984304 3.405637 2.154704 3.889087 1.091804 2.476599 3.410685 4.981789 2.161129 0.000000 5.348073 5.753770 5.045165 5.839625 6.309045 5.145571 5.129229 5.548810 6.454716 5.308585 5.987287 7.029747 7.220499 8.095145 8.397851 6.638806 9.154719 8.243633 9.287163 8.767109 10.025598 10.243400 5.897061 4.927557 4.956963 3.405325 3.888001 2.153048 3.410115 4.980756 1.091851 2.473905 2.162146 4.312876 0.000000 7.379713 8.010841 6.991942 8.238137 8.528673 7.256560 6.760011 7.881896 8.912653 7.244729 8.326627 8.685081 8.626966 9.919016 9.799053 7.812763 10.944620 10.181190 10.888605 9.976442 11.907895 11.820141 7.537627 5.669393 6.245705 3.877910 3.403797 3.403772 2.157459 4.302891 2.158774 4.302257 1.092346 2.488344 2.488901 0.000000 5.306627 6.490350 5.500441 7.615108 6.692893 6.797487 4.858263 7.746096 8.547858 7.220079 8.761021 4.742020 4.518675 6.022954 5.679577 3.730351 6.927654 6.482103 6.780062 5.918466 7.934996 7.710090 3.927052 1.791592 2.723800 2.956913 3.285433 4.195180 4.650784 2.863646 5.328271 4.510229 5.512834 5.239729 6.285899 6.566014 0.000000 6.012448 7.270898 6.111887 8.403627 7.499173 7.432082 5.343201 8.472394 9.373515 7.778417 9.488665 5.363323 5.249559 6.479527 6.309647 4.629049 7.357232 6.852709 7.282212 6.579781 8.288026 8.174877 4.578973 2.741007 3.744362 4.116390 4.328767 5.382060 5.699870 3.698936 6.531006 5.650370 6.663504 6.173985 7.499810 7.707570 1.399413 0.000000 6.049279 7.062299 6.430298 8.228510 7.104319 7.695885 5.933265 8.505365 9.069174 8.197868 9.519687 5.060007 4.449681 6.407082 5.435384 3.471239 7.115235 7.051612 6.698558 5.422132 8.176214 7.528729 4.619876 2.793163 3.264388 3.383260 3.470300 4.533053 4.653704 3.042523 5.487525 4.942832 5.536486 5.132184 6.435409 6.512122 1.402238 2.433226 0.000000 7.251413 8.448820 7.453873 9.644038 8.566249 8.792649 6.715532 9.794752 10.577845 9.163932 10.827298 6.177078 5.835996 7.244317 6.680864 5.200155 7.931848 7.722288 7.680689 6.775008 8.850587 8.452756 5.694469 4.045678 4.881730 5.272611 5.278679 6.576203 6.580418 4.488165 7.654940 6.897728 7.656009 6.897774 8.651676 8.656289 2.413201 1.393735 2.799524 0.000000 5.806059 7.136285 5.730930 8.192535 7.477595 7.013651 4.864972 8.138579 9.206037 7.270376 9.125414 5.523513 5.676586 6.513675 6.790528 5.203161 7.499449 6.716433 7.619857 7.202235 8.355943 8.553291 4.530523 2.853392 3.959693 4.360859 4.686175 5.550610 6.053168 4.133251 6.740258 5.733039 6.952284 6.570659 7.671678 8.004656 2.161824 1.092230 3.420322 2.164610 0.000000 7.279057 8.267814 7.713511 9.489618 8.221229 9.013328 7.189685 9.820500 10.307336 9.518802 10.851756 5.913701 5.128554 7.176836 5.863030 4.204403 7.705886 7.895600 7.129253 5.659960 8.743458 7.829548 5.724402 4.079043 4.522909 4.723401 4.603341 5.902714 5.701796 3.966854 6.788900 6.331417 6.701515 5.987572 7.749528 7.615279 2.413152 2.798835 1.391506 2.423128 3.891025 0.000000 5.886196 6.766462 6.331624 7.882829 6.770370 7.513851 5.968450 8.211572 8.659831 8.058723 9.194560 5.000557 4.304625 6.395699 5.287480 3.237704 7.081957 7.083610 6.608821 5.220981 8.167199 7.432519 4.616075 2.953178 3.128834 3.051868 3.178798 3.992969 4.175663 3.040022 4.820753 4.434189 4.895938 4.718690 5.710645 5.825562 2.172388 3.425406 1.093255 3.892771 4.324281 2.156798 0.000000 7.806066 8.891548 8.158320 10.131387 8.887846 9.498907 7.523143 10.401036 10.999986 9.946860 11.445497 6.419845 5.779300 7.562242 6.472304 5.014196 8.092714 8.201152 7.606390 6.344909 9.064018 8.285929 6.186684 4.570573 5.197032 5.518040 5.391192 6.792954 6.579561 4.598799 7.763973 7.184139 7.670784 6.813986 8.758709 8.613913 2.780199 2.414367 2.415039 1.394519 3.408560 1.397202 3.406298 0.000000 7.943901 9.168475 8.086577 10.352401 9.306102 9.415982 7.296859 10.461399 11.302741 9.737492 11.485367 6.879407 6.624632 7.824214 7.401546 6.095035 8.484387 8.233189 8.292804 7.522845 9.332434 9.026433 6.405227 4.896349 5.765291 6.200190 6.188045 7.507859 7.483259 5.351846 8.600887 7.802605 8.589570 7.753278 9.600213 9.585177 3.403545 2.155736 3.891380 1.091859 2.492455 3.412895 4.984624 2.160998 0.000000 7.990411 8.871505 8.510703 10.096912 8.736111 9.782163 8.062734 10.506094 10.850451 10.327560 11.528243 6.455411 5.485204 7.713809 6.043827 4.526303 8.106088 8.521998 7.364907 5.649232 9.151757 7.963661 6.453967 4.946800 5.219830 5.355936 5.140565 6.436498 6.066688 4.561315 7.192449 6.896961 7.028954 6.264892 8.114941 7.857772 3.404398 3.890728 2.154244 3.412048 4.982923 1.091899 2.481161 2.162727 4.313748 0.000000 8.834688 9.890069 9.222779 11.154909 9.832308 10.571842 8.590559 11.460854 12.003185 11.025789 12.512060 7.267446 6.537755 8.345756 7.065389 5.812987 8.753191 9.023617 8.171704 6.823143 9.692856 8.747952 7.175933 5.662839 6.240249 6.572869 6.361214 7.847640 7.484555 5.518848 8.776691 8.253913 8.616054 7.622334 9.775169 9.519873 3.872592 3.403268 3.402959 2.157022 4.310516 2.158652 4.305208 1.092394 2.487306 2.487690 0.000000 3.703365 5.096759 3.300988 5.935233 5.698329 4.502983 2.373786 5.689899 6.997301 4.729978 6.629379 4.677578 5.238636 5.680030 6.588492 4.855079 6.942299 5.667022 7.329740 7.217111 7.782353 8.395924 3.077957 1.493550 2.586610 2.818375 3.721943 3.553662 4.939569 3.808899 4.812743 3.511257 5.388124 5.766036 5.572915 6.445746 2.772243 3.074875 4.054141 4.466079 2.617073 5.184498 4.397013 5.348247 5.058459 6.160131 6.407474 0.000000 0.1794102 0.1437660 0.0954367 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 518 518 518 518 518 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1758.28761694441 -1758.28761694 1 0.7606 1.744604853423e+03 -9.746896366710e+03 3.416069894689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220654586 LenY= 3220375274 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7606 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 C C C C H C H C H H H C C C C H C H C H H H P P O C C C C H C H C H H H C C C C H C H C H H H O 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 0.04811 0.01873 0.00521 -0.00042 -0.00050 -0.00612 -0.00045 0.00799 0.00092 0.00024 -0.00066 0.01537 0.01521 0.01281 -0.01061 -0.00115 -0.01283 -0.00116 0.01801 0.00076 0.00062 -0.00148 0.59032 0.00810 0.03151 0.00141 -0.00024 0.00034 0.00005 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00044 0.00031 0.00005 0.00001 0.00003 -0.00001 0.00002 0.00005 0.00000 0.00000 -0.00000 0.01038 54.08973 21.05846 5.86098 -0.47626 -2.25555 -6.88008 -1.99830 8.98297 4.11435 1.05680 -2.93626 17.28197 17.09836 14.39945 -11.92375 -5.11889 -14.42345 -5.18988 20.24647 3.37937 2.78018 -6.60806 1069.12873 14.66144 -19.09854 1.58464 -0.27139 0.37691 0.05523 0.02765 0.03364 0.13144 -0.01261 -0.02805 0.02373 0.02180 -0.48915 0.34427 0.05533 0.01424 0.11191 -0.01464 0.09609 0.05805 0.01819 0.00068 -0.00790 -6.29152 19.30056 7.51418 2.09134 -0.16994 -0.80484 -2.45498 -0.71304 3.20535 1.46810 0.37709 -1.04773 6.16664 6.10112 5.13808 -4.25469 -1.82655 -5.14665 -1.85188 7.22444 1.20584 0.99204 -2.35792 381.49172 5.23157 -6.81483 0.56544 -0.09684 0.13449 0.01971 0.00987 0.01200 0.04690 -0.00450 -0.01001 0.00847 0.00778 -0.17454 0.12285 0.01974 0.00508 0.03993 -0.00522 0.03429 0.02071 0.00649 0.00024 -0.00282 -2.24497 18.04239 7.02435 1.95501 -0.15886 -0.75237 -2.29495 -0.66656 2.99639 1.37240 0.35251 -0.97943 5.76464 5.70340 4.80314 -3.97734 -1.70748 -4.81115 -1.73116 6.75350 1.12724 0.92737 -2.20421 356.62296 4.89053 -6.37059 0.52858 -0.09053 0.12572 0.01842 0.00922 0.01122 0.04384 -0.00421 -0.00936 0.00791 0.00727 -0.16316 0.11484 0.01846 0.00475 0.03733 -0.00488 0.03205 0.01936 0.00607 0.00023 -0.00263 -2.09862 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 0.108173 -0.023942 -0.007801 0.013633 -0.000738 0.010609 0.001588 -0.015441 0.001455 0.001821 0.004059 -0.070451 0.067467 0.049961 -0.019197 -0.002959 -0.025081 -0.003202 0.055930 -0.001479 -0.000640 0.000590 -0.142934 -0.016324 -0.085948 -0.001452 -0.000697 -0.000266 -0.000552 -0.000768 -0.000107 0.001332 -0.000134 -0.000314 0.000220 -0.000111 0.000059 0.000629 -0.000127 0.000745 0.000226 0.000292 -0.000800 0.000247 0.000530 0.000064 0.000366 -0.015898 -0.041067 -0.026471 -0.013696 0.000870 0.002994 0.004977 0.002331 -0.014526 0.000053 -0.000585 -0.003127 0.087212 -0.024018 -0.009363 0.000892 -0.001637 0.004930 -0.000846 -0.004170 0.000470 0.001576 0.004581 0.928308 0.005307 0.009218 -0.001724 -0.000919 -0.001921 -0.000196 -0.000540 -0.000606 -0.002775 -0.000722 -0.000286 -0.000616 -0.000308 -0.001914 -0.000909 -0.001443 -0.000601 0.000085 -0.000711 -0.001160 -0.000582 -0.000319 -0.000451 -0.000386 -0.015979 -0.067106 0.050413 0.021496 -0.014504 -0.002256 -0.015586 -0.003919 0.029967 -0.001509 -0.001236 -0.000932 -0.016761 -0.043450 -0.040598 0.018305 0.004596 0.020151 0.004048 -0.051760 0.001008 -0.000937 -0.005171 -0.785374 0.011017 0.076730 0.003176 0.001617 0.002187 0.000748 0.001308 0.000713 0.001443 0.000856 0.000600 0.000396 0.000419 0.001855 0.000280 0.001571 -0.000144 -0.000310 0.000419 0.001960 0.000335 -0.000211 0.000388 0.000020 0.031877 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 -0.024558 -0.005189 -0.002861 0.005286 -0.000847 0.004216 0.004953 -0.006329 -0.000082 0.000654 0.001242 0.011441 -0.041503 -0.058472 0.032832 0.001154 0.033351 0.001039 -0.070297 0.001349 0.002185 0.003161 -1.243331 -0.005093 -0.167022 0.000606 -0.000104 0.000054 0.000169 -0.000041 0.000172 0.000206 -0.000080 0.000034 -0.000042 0.000026 -0.000968 -0.001025 0.000186 -0.000500 -0.001820 0.000099 0.000286 -0.000116 -0.000496 0.000167 -0.000048 0.000388 0.009155 -0.016649 0.016736 -0.014882 -0.000774 -0.007852 0.001012 0.015376 -0.001117 -0.000602 -0.001384 -0.014026 0.006559 0.019931 -0.005180 -0.002821 -0.007213 -0.003141 0.022314 0.000583 -0.000147 0.003842 0.419988 -0.004193 0.196802 0.002099 0.000349 0.002075 0.000265 -0.000148 0.000979 0.003198 0.000534 0.000146 0.000864 0.000353 -0.002953 -0.001653 -0.001554 -0.001070 -0.001525 -0.001046 -0.001403 -0.000855 -0.000620 -0.000711 -0.000551 0.003756 0.008448 0.005721 -0.017798 0.008736 0.004589 0.009866 0.003218 -0.024937 0.000462 0.000327 -0.001339 0.019523 -0.005404 -0.009298 0.007557 -0.000948 0.006609 -0.000532 -0.011616 0.001163 0.000453 0.004499 -0.604853 0.022595 -0.248047 0.001360 0.000738 0.000924 0.000128 0.000601 -0.000019 -0.000004 0.000169 0.000184 -0.000038 0.000062 0.000995 0.001248 -0.000027 0.000277 0.001443 -0.000151 -0.000692 0.000355 0.000286 -0.000193 0.000061 0.005052 -0.0944 -0.3403 0.9356 0.1309 0.9274 0.3505 0.9869 -0.1555 0.043 -0.0711 -0.0413 0.1124 -9.541 -5.547 15.089 -3.405 -1.979 5.384 -3.183 -1.85 5.033 1 C 13 0.7238 0.6828 0.0999 -0.6566 0.726 -0.2044 -0.2121 0.0824 0.9738 -0.0311 -0.0234 0.0545 -4.178 -3.138 7.316 -1.491 -1.12 2.611 -1.394 -1.047 2.44 2 C 13 -0.3682 0.8055 0.4643 0.8572 0.4875 -0.1659 0.36 -0.3369 0.87 -0.0226 -0.0127 0.0353 -3.039 -1.7 4.739 -1.084 -0.607 1.691 -1.014 -0.567 1.581 3 C 13 0.3786 -0.366 0.8501 0.0669 0.9269 0.3692 0.9231 0.083 -0.3754 -0.0249 0.0047 0.0202 -3.34 0.635 2.705 -1.192 0.227 0.965 -1.114 0.212 0.902 4 C 13 0.0598 -0.4953 0.8666 0.984 0.1754 0.0323 -0.168 0.8508 0.4979 -0.0049 -9.0E-4 0.0058 -2.632 -0.488 3.12 -0.939 -0.174 1.113 -0.878 -0.163 1.041 5 H 1 0.2626 -0.3678 0.8921 -0.2064 0.8817 0.4243 0.9426 0.2955 -0.1557 -0.022 0.0087 0.0132 -2.948 1.173 1.775 -1.052 0.418 0.633 -0.983 0.391 0.592 6 C 13 0.2183 -0.4857 0.8464 0.7439 -0.4785 -0.4665 0.6316 0.7315 0.2568 -0.0055 -0.0022 0.0077 -2.937 -1.191 4.128 -1.048 -0.425 1.473 -0.98 -0.397 1.377 7 H 1 -0.0824 0.9009 0.426 0.9614 0.1844 -0.2041 0.2625 -0.3928 0.8814 -0.0257 -0.0199 0.0457 -3.454 -2.673 6.127 -1.232 -0.954 2.186 -1.152 -0.892 2.044 8 C 13 0.2996 -0.2012 0.9326 0.1842 0.9713 0.1504 0.9361 -0.1268 -0.3281 -0.002 1.0E-4 0.0019 -1.05 0.058 0.991 -0.375 0.021 0.354 -0.35 0.019 0.331 9 H 1 0.2389 -0.4448 0.8632 -0.1202 0.8686 0.4808 0.9636 0.2186 -0.1541 -0.0016 -5.0E-4 0.0021 -0.838 -0.264 1.102 -0.299 -0.094 0.393 -0.28 -0.088 0.368 10 H 1 -0.076 0.9171 0.3913 0.3304 -0.3471 0.8777 0.9408 0.196 -0.2766 -0.0038 -9.0E-4 0.0047 -2.028 -0.493 2.521 -0.724 -0.176 0.899 -0.677 -0.164 0.841 11 H 1 0.9599 -0.099 0.2623 -0.2749 -0.1495 0.9498 0.0548 0.9838 0.1707 -0.0755 -0.0158 0.0912 -10.126 -2.117 12.243 -3.613 -0.755 4.369 -3.378 -0.706 4.084 12 C 13 0.1108 0.4418 0.8902 0.349 0.8214 -0.4511 0.9305 -0.3607 0.0632 -0.0453 -0.0387 0.084 -6.081 -5.191 11.272 -2.17 -1.852 4.022 -2.028 -1.732 3.76 13 C 13 -0.4924 -0.606 0.6247 0.2203 0.6076 0.7631 0.842 -0.5134 0.1656 -0.0473 -0.0422 0.0895 -6.346 -5.669 12.015 -2.264 -2.023 4.287 -2.117 -1.891 4.008 14 C 13 0.7929 -0.5939 0.1365 -0.3361 -0.2394 0.9109 0.5083 0.7681 0.3894 -0.0447 0.0182 0.0264 -5.996 2.446 3.549 -2.139 0.873 1.266 -2.0 0.816 1.184 15 C 13 0.9116 -0.3192 0.259 0.2531 0.9323 0.2583 -0.3239 -0.17 0.9307 -0.0042 -0.0016 0.0058 -2.222 -0.846 3.069 -0.793 -0.302 1.095 -0.741 -0.282 1.024 16 H 1 0.8298 -0.5402 0.1402 -0.2678 -0.165 0.9492 0.4897 0.8252 0.2816 -0.048 0.021 0.027 -6.443 2.823 3.62 -2.299 1.007 1.292 -2.149 0.942 1.207 17 C 13 0.922 -0.2123 0.3239 0.151 0.9672 0.2042 -0.3566 -0.1393 0.9238 -0.0045 -8.0E-4 0.0053 -2.425 -0.425 2.85 -0.865 -0.152 1.017 -0.809 -0.142 0.951 18 H 1 -0.3302 -0.2396 0.913 0.4573 0.8055 0.3768 0.8257 -0.5419 0.1564 -0.0568 -0.0495 0.1063 -7.619 -6.644 14.263 -2.719 -2.371 5.09 -2.542 -2.216 4.758 19 C 13 0.8897 -0.4566 0.004 -0.3159 -0.6092 0.7273 0.3297 0.6483 0.6863 -0.0022 -2.0E-4 0.0024 -1.157 -0.117 1.274 -0.413 -0.042 0.455 -0.386 -0.039 0.425 20 H 1 0.8022 -0.5146 0.3027 -0.2992 0.0922 0.9497 0.5166 0.8525 0.08 -0.0021 -8.0E-4 0.0029 -1.119 -0.451 1.57 -0.399 -0.161 0.56 -0.373 -0.151 0.524 21 H 1 -0.325 -0.2491 0.9123 0.8116 -0.5686 0.1339 0.4854 0.784 0.387 -0.0078 -0.001 0.0088 -4.145 -0.529 4.674 -1.479 -0.189 1.668 -1.383 -0.176 1.559 22 H 1 -0.5258 -0.0734 0.8474 0.6636 0.5878 0.4627 -0.5321 0.8056 -0.2603 -0.9935 -0.9514 1.945 -214.785 -205.685 420.47 -76.641 -73.393 150.034 -71.645 -68.609 140.254 23 P 31 0.9351 0.3316 -0.1249 -0.328 0.6765 -0.6594 -0.1341 0.6576 0.7413 -0.0176 -0.0142 0.0318 -3.798 -3.08 6.879 -1.355 -1.099 2.454 -1.267 -1.027 2.294 24 P 31 0.8512 0.0561 -0.5218 0.2674 0.8092 0.5232 0.4516 -0.5849 0.6738 -0.2176 -0.2063 0.424 15.746 14.931 -30.677 5.619 5.328 -10.946 5.252 4.98 -10.233 25 O 17 0.9045 -0.3351 -0.2639 0.2406 0.9117 -0.3331 0.3523 0.2378 0.9052 -0.0023 -0.0021 0.0043 -0.307 -0.277 0.584 -0.11 -0.099 0.208 -0.102 -0.092 0.195 26 C 13 0.378 0.8829 -0.2787 0.9178 -0.3969 -0.0122 0.1213 0.2512 0.9603 -0.0012 -7.0E-4 0.0019 -0.161 -0.088 0.249 -0.057 -0.031 0.089 -0.054 -0.029 0.083 27 C 13 0.3278 0.8826 -0.337 0.8144 -0.4448 -0.3727 0.4788 0.1523 0.8646 -0.0023 -0.0012 0.0035 -0.302 -0.167 0.47 -0.108 -0.06 0.168 -0.101 -0.056 0.157 28 C 13 0.9396 -0.3077 -0.1499 0.274 0.9387 -0.2092 0.2051 0.1555 0.9663 -6.0E-4 -2.0E-4 8.0E-4 -0.087 -0.024 0.111 -0.031 -0.008 0.04 -0.029 -0.008 0.037 29 C 13 0.9964 -0.031 0.0794 0.0522 0.9584 -0.2806 -0.0674 0.2837 0.9565 -8.0E-4 -7.0E-4 0.0015 -0.415 -0.383 0.798 -0.148 -0.137 0.285 -0.138 -0.128 0.266 30 H 1 0.7157 -0.5311 -0.4535 0.4226 0.8463 -0.3243 0.5561 0.0405 0.8301 -9.0E-4 -5.0E-4 0.0014 -0.115 -0.069 0.184 -0.041 -0.025 0.065 -0.038 -0.023 0.061 31 C 13 -0.1201 0.9885 0.0915 0.7028 0.1498 -0.6954 0.7012 0.0193 0.7127 -0.0028 -0.0018 0.0046 -1.494 -0.954 2.449 -0.533 -0.341 0.874 -0.498 -0.318 0.817 32 H 1 0.2723 0.9439 -0.1867 0.8781 -0.3231 -0.3528 0.3933 0.0679 0.9169 -8.0E-4 -3.0E-4 0.0011 -0.105 -0.043 0.147 -0.037 -0.015 0.053 -0.035 -0.014 0.049 33 C 13 0.952 -0.2925 -0.0906 0.2658 0.9364 -0.2293 0.1519 0.1942 0.9691 -3.0E-4 -3.0E-4 7.0E-4 -0.181 -0.171 0.352 -0.064 -0.061 0.126 -0.06 -0.057 0.117 34 H 1 0.0905 0.9951 -0.0397 0.7367 -0.0937 -0.6697 0.6701 -0.0314 0.7416 -6.0E-4 -6.0E-4 0.0012 -0.33 -0.299 0.629 -0.118 -0.107 0.224 -0.11 -0.1 0.21 35 H 1 0.1218 0.9824 -0.1417 0.887 -0.1718 -0.4286 0.4454 0.0735 0.8923 -3.0E-4 -3.0E-4 6.0E-4 -0.168 -0.153 0.321 -0.06 -0.055 0.114 -0.056 -0.051 0.107 36 H 1 0.5954 0.768 0.2358 -0.5491 0.6033 -0.5783 -0.5864 0.2148 0.781 -0.0024 -0.002 0.0043 -0.317 -0.267 0.583 -0.113 -0.095 0.208 -0.106 -0.089 0.195 37 C 13 -0.0169 0.8391 -0.5438 0.7455 0.373 0.5524 0.6663 -0.396 -0.6318 -0.0017 -0.0011 0.0028 -0.228 -0.149 0.377 -0.081 -0.053 0.134 -0.076 -0.05 0.126 38 C 13 -0.2822 0.9498 -0.1348 0.812 0.3113 0.4938 -0.511 -0.0299 0.8591 -0.0015 -0.001 0.0025 -0.201 -0.134 0.335 -0.072 -0.048 0.12 -0.067 -0.045 0.112 39 C 13 0.5891 0.3287 0.7382 0.0092 0.9107 -0.4129 0.808 -0.25 -0.5335 -9.0E-4 -7.0E-4 0.0016 -0.117 -0.098 0.216 -0.042 -0.035 0.077 -0.039 -0.033 0.072 40 C 13 0.735 0.6682 0.1154 0.2727 -0.4471 0.8519 0.6208 -0.5947 -0.5108 -0.0017 -0.0016 0.0032 -0.89 -0.83 1.72 -0.318 -0.296 0.614 -0.297 -0.277 0.574 41 H 1 0.3248 0.8555 0.4032 0.6552 -0.511 0.5564 -0.6821 -0.0835 0.7265 -7.0E-4 -7.0E-4 0.0014 -0.1 -0.09 0.19 -0.036 -0.032 0.068 -0.033 -0.03 0.063 42 C 13 0.9186 0.0399 0.3932 -0.1111 0.9808 0.16 -0.3792 -0.1907 0.9054 -0.0014 -0.0013 0.0027 -0.74 -0.697 1.437 -0.264 -0.249 0.513 -0.247 -0.232 0.479 43 H 1 -0.3516 0.7768 -0.5225 0.6597 0.6016 0.4504 -0.6642 0.1863 0.7239 -8.0E-4 -4.0E-4 0.0012 -0.103 -0.059 0.163 -0.037 -0.021 0.058 -0.034 -0.02 0.054 44 C 13 0.4065 -0.2144 0.8881 0.4288 0.9032 0.0218 0.8068 -0.3719 -0.459 -6.0E-4 -5.0E-4 0.0011 -0.301 -0.292 0.593 -0.107 -0.104 0.212 -0.1 -0.097 0.198 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