Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 52 52 714 (5D, 7F) def2TZVPP 96 C1[X(C14H20)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4596,-1.4116,-.4693;-1.225,.0413,-.0231;-1.6983,1.2136,-.9047;-3.1451,1.1559,-.3589;-2.8011,-.0124,.5695;-2.8951,-1.466,.1141;-1.6162,.2494,1.408;-.7168,-2.117,-.0602;-1.4248,-1.4973,-1.5636;-1.6186,.9744,-1.974;-1.1484,2.1508,-.7248;-3.5099,2.0588,.1565;-3.8878,.8764,-1.1182;-3.6751,-1.6221,-.643;-3.0583,-2.1894,.9283;-1.3162,-.5339,2.1108;-1.4866,1.2632,1.7999;1.0229,.1105,-.1769;1.5227,1.5392,-.1765;1.5663,-.4564,1.1346;1.5396,-.6572,-1.1963;3.0169,1.1668,.2113;1.4642,2.0274,-1.1595;1.0478,2.1907,.576;2.9962,-.3559,.604;1.2367,-1.4847,1.3446;1.356,.1794,2.0079;2.8253,-1.2773,-.6438;1.5194,-.294,-2.2294;3.7024,1.3629,-.6277;3.3645,1.7632,1.069;3.8189,-.6327,1.2837;2.8012,-2.3415,-.3425;3.6333,-1.1734,-1.386; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_735_K-TS-ABO-fo_tight_redo_stableSP/Gau-51128.inp" -scrdir="/fast/scratch/foo/job_735_K-TS-ABO-fo_tight_redo_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 804 A 714 A 1054 804 937.5676463695 34 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. One-electron integral symmetry used in STVInt Grimme-D2 -0.0310156944 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4596,-1.4116,-.4693;-1.225,.0413,-.0231;-1.6983,1.2136,-.9047;-3.1451,1.1559,-.3589;-2.8011,-.0124,.5694;-2.8951,-1.466,.1141;-1.6162,.2494,1.408;-.7168,-2.117,-.0602;-1.4248,-1.4973,-1.5636;-1.6186,.9744,-1.974;-1.1484,2.1508,-.7248;-3.5098,2.0588,.1565;-3.8878,.8764,-1.1183;-3.6751,-1.6221,-.643;-3.0583,-2.1894,.9283;-1.3162,-.5339,2.1108;-1.4866,1.2632,1.7999;1.0229,.1105,-.1769;1.5227,1.5392,-.1765;1.5664,-.4564,1.1346;1.5396,-.6572,-1.1963;3.0169,1.1668,.2113;1.4642,2.0274,-1.1595;1.0478,2.1907,.576;2.9962,-.3559,.604;1.2367,-1.4847,1.3446;1.356,.1794,2.0079;2.8253,-1.2773,-.6438;1.5194,-.294,-2.2294;3.7024,1.3629,-.6277;3.3645,1.7632,1.069;3.8189,-.6327,1.2837;2.8012,-2.3415,-.3425;3.6333,-1.1734,-1.386; 0.000000 1.537909 0.000000 2.671779 1.541240 0.000000 3.073325 2.245417 1.547360 0.000000 2.199184 1.684702 2.211844 1.531381 0.000000 1.550404 2.253881 3.106496 2.675952 1.526151 0.000000 2.511466 1.498132 2.506979 2.506271 1.475041 2.500423 0.000000 1.103039 2.217698 3.573465 4.086339 3.028287 2.280159 2.926514 0.000000 1.098254 2.186409 2.803216 3.383846 2.940961 2.231022 3.452229 1.773531 0.000000 2.825340 2.198038 1.098626 2.229708 2.973404 3.456146 3.458813 3.746006 2.513014 0.000000 3.585100 2.224422 1.101379 2.260584 3.014259 4.103113 2.895348 4.340774 3.753464 1.779145 0.000000 4.079044 3.053341 2.263205 1.101743 2.227643 3.578208 2.902758 5.028461 4.466765 3.048249 2.522203 0.000000 3.398923 2.997919 2.225600 1.098356 2.195290 2.826884 3.454791 4.487297 3.449592 2.427218 3.046817 1.779284 0.000000 2.232222 3.025602 3.466615 2.842373 2.196586 1.098170 3.456581 3.055503 2.434575 3.569691 4.541527 3.770313 2.552234 0.000000 2.261404 3.040138 4.097551 3.585501 2.221344 1.101340 2.873560 2.542666 3.058952 4.528334 5.021723 4.341248 3.778369 1.780798 0.000000 2.729062 2.211974 3.506111 3.507102 2.202885 2.710806 1.094249 2.753039 3.800178 4.364831 3.908482 3.918277 4.362235 3.785748 2.678417 0.000000 3.507800 2.210187 2.713338 2.724492 2.206644 3.503482 1.094666 3.934317 4.351736 3.787243 2.697487 2.725313 3.798887 4.368347 3.892370 1.831699 0.000000 2.926671 2.254247 3.025183 4.300996 3.898160 4.233289 3.081605 2.828811 3.240233 3.309579 3.029501 4.945013 5.058511 5.028981 4.813276 3.334762 3.396232 0.000000 4.205616 3.133186 3.318302 4.687039 4.653943 5.350897 3.745244 4.289151 4.453292 3.662981 2.794566 5.070240 5.531722 6.101507 6.009037 4.193898 3.610832 1.513585 0.000000 3.555471 3.062630 4.195929 5.198850 4.426219 4.686673 3.271297 3.065634 4.160613 4.674873 4.198228 5.748963 6.049809 5.656098 4.942987 3.044354 3.566513 1.528690 2.388195 0.000000 3.176949 3.083369 3.750880 5.092638 4.730265 4.694400 4.190825 2.917694 3.102926 3.638829 3.915699 5.890968 5.640501 5.332001 5.291705 4.371228 4.671495 1.376709 2.421648 2.339682 0.000000 5.210674 4.394940 4.845721 6.188340 5.947133 6.472464 4.872314 4.979789 5.475089 5.128381 4.381160 6.587647 7.037590 7.300078 6.977591 5.027579 4.776430 2.289668 1.587997 2.364678 2.736966 0.000000 4.566389 3.530935 3.275462 4.758768 5.034170 5.729645 4.386594 4.810542 4.575229 3.357913 2.651423 5.145299 5.474541 6.324389 6.526354 4.998571 4.248447 2.198783 1.099118 3.382728 2.685904 2.242903 0.000000 4.511824 3.185023 3.269324 4.418746 4.434843 5.397307 3.399667 4.698427 4.928798 3.884797 2.552906 4.578827 5.381317 6.191065 6.014101 3.920111 2.963300 2.212432 1.102869 2.754648 3.390211 2.249138 1.792283 0.000000 4.703308 4.286006 5.174795 6.397568 5.807627 6.014950 4.720921 4.162852 5.054373 5.450913 5.022727 6.954141 7.202465 6.903977 6.334357 4.571562 4.913979 2.172869 2.524300 1.528457 2.335312 1.572759 3.337289 3.206619 0.000000 3.250457 3.202978 4.577559 5.392081 4.367179 4.311121 3.339104 2.487887 3.942232 5.021194 4.815354 6.041251 6.156386 5.300461 4.372270 2.829892 3.895385 2.214780 3.396941 1.100009 2.689324 3.388820 4.319349 3.759578 2.217762 0.000000 4.073749 3.287186 4.345292 5.178330 4.403110 4.936108 3.032898 3.721208 4.826988 5.033449 4.198368 5.534957 6.144626 5.965260 5.124692 2.767640 3.049230 2.211198 2.578507 1.100561 3.316726 2.638515 3.668735 2.488078 2.224418 1.795361 0.000000 4.290628 4.304564 5.170727 6.453530 5.893143 5.773480 5.125200 3.686786 4.354084 5.156383 5.248766 7.204490 7.066172 6.509589 6.157973 5.029205 5.569424 2.322201 3.138152 2.328434 1.530678 2.596511 3.611073 4.083466 1.560501 2.553518 3.363438 0.000000 3.636117 3.537143 3.792258 5.230493 5.155503 5.133465 4.832928 3.609545 3.249467 3.394237 3.918920 6.043266 5.642909 5.591328 5.875238 5.189894 5.262666 2.149983 2.752232 3.368217 1.095246 3.214589 2.556649 3.777089 3.195785 3.777651 4.266790 2.277405 0.000000 5.862596 5.137268 5.409901 6.855911 6.754310 7.216640 5.802723 5.653470 5.945168 5.502412 4.915381 7.288073 7.621641 7.958554 7.794077 6.023611 5.729642 2.991893 2.232900 3.313401 3.013659 1.101032 2.394579 3.030032 2.229435 4.251892 3.721988 2.782181 3.174361 0.000000 5.976437 5.022025 5.461613 6.691935 6.435585 7.107838 5.216659 5.743554 6.363841 5.891745 4.871771 6.940893 7.626685 7.996674 7.542875 5.317023 4.931193 3.125169 2.234642 2.857345 3.784204 1.100957 2.940599 2.406773 2.200612 3.892583 2.724743 3.531182 4.302998 1.775726 0.000000 5.616274 5.253850 6.215916 7.375268 6.687274 6.865837 5.507589 4.958036 6.029180 6.539234 6.037911 7.888278 8.212236 7.800715 7.060133 5.202225 5.657624 3.240873 3.481656 2.264347 3.368421 2.243132 4.311624 4.018848 1.102432 2.719819 2.692587 2.262287 4.212397 2.765792 2.448076 0.000000 4.362950 4.689342 5.761971 6.898587 6.135335 5.781212 5.412016 3.536431 4.479131 5.761181 5.993847 7.709760 7.463247 6.523059 5.997654 5.122425 5.997381 3.033431 4.089211 2.694464 2.270968 3.558312 4.641332 4.945558 2.208236 2.455239 3.737394 1.106226 3.065183 3.823110 4.377011 2.569102 0.000000 5.180252 5.189965 5.861345 7.240646 6.824461 6.704878 6.114522 4.644504 5.071548 5.704458 5.861060 7.990644 7.800055 7.359768 7.153027 6.093770 6.503821 3.150227 3.643526 3.337609 2.164711 2.899614 3.873105 4.674503 2.243688 3.646469 4.305213 1.102030 2.439921 2.648116 3.837015 2.730215 1.773619 0.000000 C14H20 C1 1 C1 1 C1 1 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4596,-1.4116,-.4693;-1.225,.0413,-.0231;-1.6983,1.2136,-.9047;-3.1451,1.1559,-.3589;-2.8011,-.0124,.5694;-2.8951,-1.466,.1141;-1.6162,.2494,1.408;-.7168,-2.117,-.0602;-1.4248,-1.4973,-1.5636;-1.6186,.9744,-1.974;-1.1484,2.1508,-.7248;-3.5098,2.0588,.1565;-3.8878,.8764,-1.1183;-3.6751,-1.6221,-.643;-3.0583,-2.1894,.9283;-1.3162,-.5339,2.1108;-1.4866,1.2632,1.7999;1.0229,.1105,-.1769;1.5227,1.5392,-.1765;1.5664,-.4564,1.1346;1.5396,-.6572,-1.1963;3.0169,1.1668,.2113;1.4642,2.0274,-1.1595;1.0478,2.1907,.576;2.9962,-.3559,.604;1.2367,-1.4847,1.3446;1.356,.1794,2.0079;2.8253,-1.2773,-.6438;1.5194,-.294,-2.2294;3.7024,1.3629,-.6277;3.3645,1.7632,1.069;3.8189,-.6327,1.2837;2.8012,-2.3415,-.3425;3.6333,-1.1734,-1.386; 1.5383765 0.4655899 0.4306148 -10.30008 -10.29933 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0.50961 0.51385 0.51663 0.52032 0.52475 0.52720 0.53100 0.53512 0.53722 0.54330 0.54763 0.55379 0.55670 0.55854 0.56196 0.56319 0.57225 0.57597 0.58371 0.58884 0.59174 0.59883 0.60265 0.61209 0.61830 0.62506 0.63695 0.64406 0.66180 0.66489 0.67448 0.69138 0.69591 0.70947 0.71310 0.71864 0.74173 0.76471 0.78460 0.79287 0.80029 0.80324 0.81334 0.82289 0.83252 0.83690 0.84674 0.85579 0.86680 0.88591 0.89052 0.90048 0.91245 0.91624 0.91995 0.92404 0.94358 0.95082 0.95480 0.97121 0.97853 0.98131 0.98284 0.98747 1.00172 1.00574 1.01914 1.02586 1.03635 1.04737 1.05607 1.06218 1.07115 1.07377 1.08377 1.09078 1.09589 1.11006 1.11288 1.12160 1.12794 1.13460 1.13777 1.14581 1.15670 1.16512 1.16884 1.17997 1.18092 1.18854 1.19284 1.19666 1.20565 1.20758 1.21565 1.22689 1.23019 1.23894 1.24135 1.24884 1.26727 1.26884 1.27833 1.28389 1.29153 1.30225 1.30912 1.31408 1.31930 1.32280 1.32887 1.33210 1.34660 1.34956 1.35575 1.36991 1.37093 1.38134 1.38482 1.39474 1.39957 1.41135 1.41792 1.42729 1.43101 1.43556 1.44335 1.44992 1.46182 1.46846 1.47157 1.48608 1.48771 1.49273 1.50378 1.51689 1.52168 1.52624 1.53340 1.53756 1.54084 1.54767 1.55299 1.56060 1.56573 1.57137 1.58510 1.59172 1.59716 1.60445 1.61763 1.62215 1.63272 1.64147 1.64224 1.64918 1.66566 1.67369 1.69133 1.70345 1.70487 1.71775 1.71991 1.73103 1.73608 1.75370 1.75601 1.77173 1.78097 1.78765 1.80212 1.81041 1.82552 1.82686 1.84379 1.84688 1.85079 1.88101 1.88997 1.90226 1.91100 1.91341 1.94265 1.95851 1.96506 1.97462 1.98500 2.00603 2.02733 2.05687 2.06348 2.08193 2.09216 2.11276 2.13146 2.14249 2.17906 2.18761 2.19964 2.22336 2.22575 2.24744 2.27978 2.28935 2.29842 2.32527 2.33044 2.39290 2.40586 2.42448 2.42838 2.45448 2.45749 2.46329 2.48354 2.49030 2.51210 2.52104 2.53029 2.53842 2.55101 2.56579 2.58216 2.58417 2.59125 2.60806 2.62247 2.62645 2.63649 2.64515 2.65440 2.66743 2.68197 2.68956 2.69767 2.70307 2.70737 2.71829 2.73078 2.73513 2.75391 2.75449 2.75701 2.76796 2.77890 2.79940 2.80887 2.81661 2.82647 2.83562 2.84542 2.85383 2.87590 2.88700 2.89395 2.90363 2.91011 2.91593 2.92189 2.93161 2.94495 2.95525 2.96996 2.97457 2.97879 2.98836 2.99630 3.00163 3.01548 3.02440 3.03264 3.04077 3.05151 3.07584 3.07724 3.07771 3.08565 3.10590 3.10824 3.12029 3.12723 3.13497 3.13925 3.14642 3.15264 3.16664 3.17924 3.19321 3.20181 3.20800 3.21292 3.22641 3.23319 3.24204 3.24774 3.25117 3.26493 3.27187 3.27257 3.27977 3.28970 3.30127 3.30237 3.30899 3.31868 3.32472 3.32748 3.34056 3.34393 3.36098 3.37407 3.37703 3.38120 3.38868 3.39257 3.39913 3.40652 3.41178 3.42548 3.43083 3.43471 3.44616 3.44971 3.45486 3.46066 3.47593 3.48146 3.48802 3.49531 3.50763 3.51089 3.51846 3.52289 3.52548 3.53800 3.54419 3.54909 3.55479 3.56110 3.56701 3.57725 3.58975 3.59680 3.60880 3.61643 3.61777 3.62027 3.63000 3.64057 3.64447 3.66230 3.67107 3.67986 3.69579 3.70267 3.70902 3.72041 3.72824 3.73466 3.74126 3.74182 3.74957 3.75706 3.76796 3.77319 3.77758 3.78746 3.79285 3.80584 3.81341 3.81933 3.82557 3.83538 3.84977 3.86493 3.86850 3.87861 3.88794 3.89453 3.90019 3.90468 3.91736 3.93608 3.93709 3.94605 3.95390 3.96310 3.96999 3.97115 3.98317 3.99570 4.00357 4.02071 4.02622 4.03456 4.03649 4.03857 4.04339 4.05040 4.05547 4.06504 4.07801 4.09776 4.10131 4.11045 4.11799 4.12362 4.13288 4.13981 4.14549 4.15125 4.15409 4.16293 4.16435 4.17261 4.17590 4.18452 4.19905 4.20431 4.20694 4.21259 4.22502 4.24444 4.24713 4.25437 4.26908 4.27399 4.27958 4.28229 4.28816 4.29443 4.30540 4.31183 4.31621 4.31969 4.32970 4.34068 4.35151 4.35248 4.36634 4.37316 4.37732 4.38953 4.39804 4.40925 4.41527 4.41719 4.43949 4.44238 4.45410 4.45733 4.47858 4.47995 4.48834 4.50075 4.51083 4.51680 4.52765 4.53562 4.54354 4.54985 4.56110 4.57006 4.57618 4.58417 4.59649 4.60762 4.61616 4.62117 4.62895 4.64671 4.65137 4.66137 4.69110 4.69577 4.71497 4.72154 4.73850 4.74348 4.75235 4.75985 4.77466 4.77740 4.80410 4.81646 4.82801 4.83400 4.84007 4.84539 4.87167 4.87770 4.88537 4.89529 4.90303 4.91535 4.92338 4.93188 4.95843 4.96598 4.97490 4.97981 4.99961 5.01301 5.01523 5.02448 5.02619 5.04210 5.05116 5.06979 5.07567 5.07816 5.08543 5.09755 5.10575 5.11879 5.12389 5.13223 5.14409 5.15757 5.15911 5.16929 5.18034 5.18884 5.19956 5.20847 5.21288 5.21987 5.23339 5.24660 5.25982 5.26855 5.28004 5.28945 5.29928 5.30948 5.33836 5.34061 5.34695 5.35568 5.38000 5.38687 5.39718 5.40424 5.41819 5.43400 5.44567 5.46012 5.47182 5.49809 5.51176 5.53505 5.54519 5.56782 5.58885 5.59432 5.60271 5.62404 5.63246 5.64233 5.65649 5.66408 5.67930 5.68228 5.68940 5.69568 5.71277 5.71842 5.73117 5.76157 5.77132 5.78221 5.80382 5.81873 5.82643 5.83561 5.86516 5.90099 5.93680 5.95254 5.97060 5.98842 22.95313 23.01503 23.20403 23.28659 23.40071 23.46879 23.47773 23.51203 23.56907 23.60123 23.65374 23.71184 23.73133 23.74448 -10.30106 -10.29897 -10.29840 -10.29010 -10.28835 -10.28753 -10.28619 -10.28572 -10.28561 -10.28433 -10.28149 -10.27778 -10.26865 -10.25167 -1.02319 -0.97896 -0.86153 -0.83153 -0.82103 -0.80644 -0.78000 -0.77057 -0.70006 -0.68627 -0.66768 -0.63366 -0.59433 -0.58409 -0.57601 -0.56426 -0.55893 -0.54374 -0.53059 -0.50723 -0.49612 -0.48537 -0.47861 -0.47319 -0.46976 -0.44425 -0.43885 -0.43344 -0.41929 -0.41741 -0.40733 -0.40163 -0.39751 -0.38335 -0.38251 -0.37128 -0.29980 -0.22787 0.02687 0.10034 0.11354 0.12323 0.12748 0.13943 0.14513 0.14866 0.15554 0.16330 0.16411 0.16520 0.17240 0.17914 0.18236 0.18381 0.19599 0.19971 0.21591 0.22560 0.22873 0.23013 0.23476 0.24200 0.24905 0.25168 0.26062 0.26703 0.26972 0.27363 0.27746 0.28022 0.28555 0.29926 0.30061 0.30962 0.31105 0.31619 0.31743 0.32862 0.33381 0.34501 0.34739 0.36343 0.37440 0.37887 0.38930 0.39616 0.39950 0.40901 0.41421 0.41501 0.43185 0.43775 0.44545 0.45246 0.45878 0.46163 0.46812 0.47384 0.47878 0.48455 0.49414 0.49698 0.50011 0.50236 0.50653 0.50959 0.51372 0.51669 0.52023 0.52471 0.52720 0.53098 0.53490 0.53724 0.54335 0.54759 0.55391 0.55666 0.55845 0.56201 0.56355 0.57239 0.57614 0.58365 0.58903 0.59171 0.59928 0.60236 0.61182 0.61826 0.62495 0.63679 0.64399 0.66176 0.66468 0.67438 0.69124 0.69584 0.70917 0.71328 0.71856 0.74154 0.76461 0.78446 0.79273 0.80018 0.80355 0.81333 0.82287 0.83229 0.83698 0.84675 0.85584 0.86671 0.88591 0.89064 0.90040 0.91244 0.91624 0.92012 0.92398 0.94356 0.95093 0.95487 0.97126 0.97861 0.98125 0.98304 0.98739 1.00164 1.00585 1.01901 1.02597 1.03625 1.04777 1.05615 1.06210 1.07142 1.07388 1.08378 1.09076 1.09584 1.11010 1.11285 1.12177 1.12804 1.13447 1.13779 1.14579 1.15674 1.16520 1.16880 1.17994 1.18094 1.18859 1.19285 1.19665 1.20565 1.20741 1.21547 1.22668 1.23016 1.23862 1.24127 1.24863 1.26716 1.26906 1.27813 1.28415 1.29153 1.30219 1.30909 1.31391 1.31935 1.32300 1.32862 1.33252 1.34678 1.34967 1.35583 1.37016 1.37077 1.38133 1.38462 1.39469 1.39980 1.41133 1.41791 1.42782 1.43103 1.43587 1.44344 1.44965 1.46166 1.46839 1.47129 1.48609 1.48766 1.49272 1.50370 1.51680 1.52161 1.52620 1.53358 1.53757 1.54078 1.54768 1.55306 1.56055 1.56576 1.57137 1.58509 1.59164 1.59729 1.60445 1.61773 1.62266 1.63249 1.64144 1.64220 1.64904 1.66560 1.67416 1.69118 1.70347 1.70476 1.71785 1.72001 1.73152 1.73623 1.75363 1.75564 1.77139 1.78094 1.78779 1.80224 1.81053 1.82564 1.82683 1.84375 1.84691 1.85086 1.88091 1.89001 1.90244 1.91108 1.91333 1.94234 1.95835 1.96554 1.97446 1.98549 2.00611 2.02718 2.05659 2.06353 2.08164 2.09205 2.11267 2.13100 2.14273 2.17861 2.18890 2.20015 2.22324 2.22638 2.24726 2.27987 2.28880 2.29824 2.32517 2.33053 2.39255 2.40603 2.42455 2.42807 2.45436 2.45767 2.46300 2.48354 2.49022 2.51165 2.52107 2.53020 2.53827 2.55090 2.56539 2.58190 2.58396 2.59096 2.60782 2.62229 2.62620 2.63629 2.64524 2.65432 2.66750 2.68171 2.68965 2.69751 2.70292 2.70742 2.71825 2.73060 2.73518 2.75398 2.75444 2.75704 2.76787 2.77879 2.79927 2.80879 2.81640 2.82655 2.83545 2.84553 2.85406 2.87620 2.88697 2.89397 2.90396 2.91011 2.91561 2.92182 2.93176 2.94494 2.95521 2.97012 2.97467 2.97911 2.98831 2.99642 3.00135 3.01562 3.02449 3.03326 3.04069 3.05149 3.07596 3.07739 3.07761 3.08555 3.10577 3.10818 3.12027 3.12719 3.13491 3.13898 3.14672 3.15237 3.16670 3.17961 3.19315 3.20200 3.20815 3.21259 3.22660 3.23350 3.24197 3.24763 3.25150 3.26500 3.27201 3.27270 3.27975 3.28952 3.30160 3.30240 3.30880 3.31863 3.32467 3.32764 3.34078 3.34382 3.36099 3.37410 3.37736 3.38133 3.38855 3.39240 3.39894 3.40653 3.41149 3.42527 3.43080 3.43483 3.44626 3.44977 3.45507 3.46063 3.47604 3.48143 3.48812 3.49522 3.50748 3.51086 3.51851 3.52292 3.52558 3.53824 3.54437 3.54922 3.55477 3.56114 3.56705 3.57734 3.58986 3.59690 3.60870 3.61642 3.61787 3.62005 3.62987 3.64051 3.64443 3.66232 3.67111 3.67992 3.69575 3.70258 3.70904 3.72057 3.72823 3.73463 3.74125 3.74191 3.74962 3.75699 3.76791 3.77341 3.77748 3.78740 3.79262 3.80575 3.81353 3.81953 3.82553 3.83544 3.84978 3.86462 3.86832 3.87834 3.88770 3.89433 3.90027 3.90476 3.91754 3.93608 3.93699 3.94642 3.95401 3.96308 3.96990 3.97131 3.98283 3.99545 4.00331 4.02095 4.02613 4.03457 4.03646 4.03841 4.04332 4.05053 4.05555 4.06518 4.07782 4.09750 4.10121 4.11018 4.11776 4.12349 4.13273 4.13965 4.14552 4.15114 4.15406 4.16289 4.16427 4.17259 4.17589 4.18455 4.19901 4.20411 4.20683 4.21241 4.22494 4.24424 4.24712 4.25424 4.26874 4.27400 4.27954 4.28214 4.28833 4.29416 4.30534 4.31172 4.31599 4.31958 4.32968 4.34066 4.35139 4.35238 4.36615 4.37298 4.37704 4.38946 4.39801 4.40907 4.41488 4.41715 4.43952 4.44248 4.45410 4.45723 4.47842 4.47984 4.48830 4.50053 4.51075 4.51650 4.52752 4.53546 4.54344 4.54968 4.56089 4.57021 4.57616 4.58440 4.59644 4.60767 4.61616 4.62106 4.62867 4.64656 4.65133 4.66122 4.69094 4.69564 4.71485 4.72138 4.73818 4.74337 4.75229 4.75962 4.77466 4.77730 4.80382 4.81637 4.82789 4.83390 4.83993 4.84543 4.87154 4.87750 4.88519 4.89528 4.90293 4.91531 4.92338 4.93189 4.95859 4.96588 4.97481 4.97987 4.99953 5.01316 5.01522 5.02446 5.02633 5.04222 5.05128 5.06986 5.07572 5.07842 5.08524 5.09757 5.10574 5.11868 5.12377 5.13197 5.14383 5.15741 5.15905 5.16929 5.18029 5.18907 5.19953 5.20884 5.21284 5.21982 5.23340 5.24641 5.25950 5.26902 5.27992 5.28978 5.29916 5.30943 5.33829 5.34056 5.34677 5.35558 5.37999 5.38680 5.39715 5.40428 5.41815 5.43398 5.44567 5.46009 5.47171 5.49803 5.51203 5.53524 5.54525 5.56809 5.58908 5.59453 5.60256 5.62417 5.63249 5.64231 5.65658 5.66409 5.67928 5.68234 5.68936 5.69562 5.71270 5.71831 5.73106 5.76198 5.77128 5.78198 5.80378 5.81870 5.82638 5.83551 5.86528 5.90094 5.93686 5.95248 5.97059 5.98838 22.95218 23.01388 23.20532 23.28722 23.40049 23.46884 23.47744 23.51193 23.56896 23.60120 23.65391 23.71177 23.73126 23.74445 1-A. -0.5464 0.7187 0.2704 0.9425 -87.3004 -87.1823 -86.1096 0.9181 2.2666 -0.9653 -0.4363 -0.3182 0.7545 0.9181 2.2666 -0.9653 3.7876 2.9623 -1.1380 -3.8443 -0.1176 -11.3475 -0.1054 2.6169 5.9788 -1.8079 -2865.4273 -741.6558 -467.0775 5.8445 35.0539 -2.6830 -4.7348 6.9056 -3.1809 -597.3416 -548.9122 -200.5844 1.8444 -1.9522 8.2582 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= 799 799 799 799 799 MxSgAt= 34 MxSgA2= 34. 1 open 1 0 1 -545.092498321573 -545.190499173590 -0.098000852017 -545.276758781045 -0.086259607455 -545.313075525929 -0.036316744884 -545.316886857162 -0.003811331233 -545.319546474406 -0.002659617244 -545.320609425487 -0.001062951081 -545.321313407882 -0.000703982395 -545.321713021302 -0.000399613420 -545.322055034743 -0.000342013441 -545.322297714701 -0.000242679958 -545.322419360259 -0.000121645559 -545.322484428459 -0.000065068200 -545.322555376005 -0.000070947545 -545.322588074445 -0.000032698440 -545.322599453112 -0.000011378668 -545.322606470721 -0.000007017609 -545.322614002962 -0.000007532241 -545.322622781461 -0.000008778499 -545.322629620130 -0.000006838670 -545.322560893092 0.000068727038 -545.322582017557 -0.000021124465 -545.322582101371 -0.000000083813 -545.322582128662 -0.000000027291 -545.322582147746 -0.000000019084 -545.322582158372 -0.000000010626 -545.322582177534 -0.000000019162 -545.322582201622 -0.000000024088 -545.322582274016 -0.000000072394 -545.322582495414 -0.000000221398 -545.322582808231 -0.000000312817 -545.322582983921 -0.000000175690 -545.322583005204 -0.000000021283 -545.322583009371 -0.000000004166 -545.322583009495 -0.000000000125 -545.322583009499 -0.000000000004 -545.322583009 36 0.0259 5.420049564777e+02 -3.138379290447e+03 1.113515120284e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423157338 LenY= 64422510118 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0259 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 C C C C C C C H H H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.00980 -0.00764 -0.00810 0.00370 -0.00476 0.00316 0.00085 -0.00007 0.00017 0.00009 -0.00005 -0.00055 -0.00006 -0.00006 -0.00053 -0.00013 -0.00016 -0.03112 0.01182 0.00056 0.02217 -0.00675 -0.00016 -0.00017 -0.00457 -0.00029 -0.00004 -0.00775 -0.00124 0.00011 -0.00030 -0.00005 0.00268 0.00105 -5.51127 -4.29590 -4.55284 2.07718 -2.67347 1.77680 0.47918 -0.15789 0.37672 0.20278 -0.12279 -1.22592 -0.12369 -0.12589 -1.18150 -0.29868 -0.35324 -17.49219 6.64447 0.31407 12.45964 -3.79604 -0.36543 -0.37531 -2.56952 -0.65305 -0.08023 -4.35857 -2.77420 0.24280 -0.67889 -0.11646 5.98139 2.34906 -1.96656 -1.53288 -1.62456 0.74119 -0.95396 0.63401 0.17098 -0.05634 0.13442 0.07236 -0.04381 -0.43744 -0.04414 -0.04492 -0.42159 -0.10658 -0.12604 -6.24165 2.37091 0.11207 4.44591 -1.35452 -0.13040 -0.13392 -0.91687 -0.23302 -0.02863 -1.55524 -0.98990 0.08664 -0.24224 -0.04155 2.13431 0.83820 -1.83836 -1.43296 -1.51866 0.69287 -0.89177 0.59268 0.15984 -0.05267 0.12566 0.06764 -0.04096 -0.40892 -0.04126 -0.04199 -0.39410 -0.09963 -0.11783 -5.83477 2.21636 0.10476 4.15609 -1.26622 -0.12190 -0.12519 -0.85710 -0.21783 -0.02676 -1.45386 -0.92537 0.08099 -0.22645 -0.03885 1.99518 0.78356 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 0.000015 0.041204 -0.000498 0.001436 -0.035922 0.001249 -0.000247 0.000645 0.001337 0.000273 -0.000066 0.000414 0.000343 0.000622 0.000568 -0.000380 -0.000111 -0.126767 -0.003612 -0.000045 0.025011 -0.006887 -0.000820 0.000332 -0.005528 -0.000240 -0.000007 0.001223 -0.005131 -0.000430 -0.000294 -0.000223 0.000006 0.001388 -0.000309 -0.019937 0.001171 -0.000919 0.046502 -0.001083 0.002854 -0.000964 -0.000354 0.000510 -0.000083 -0.000929 0.000281 -0.000591 -0.001349 0.000410 -0.000044 0.063323 0.007645 -0.000078 0.057857 0.003319 0.000631 -0.000974 0.000932 -0.001047 0.000696 -0.000824 -0.001885 0.000788 0.000210 -0.000190 -0.000017 -0.000843 0.000294 -0.021266 -0.000673 -0.000517 -0.010580 -0.000166 -0.002607 0.000320 -0.000983 -0.000783 0.000149 0.000515 -0.000624 -0.000031 0.000781 -0.000030 0.000155 0.063444 -0.004033 0.000124 -0.082868 0.003568 0.000189 0.000641 0.004595 0.001287 -0.000690 -0.000399 0.007016 -0.000358 0.000084 0.000413 0.000011 -0.000545 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 0.001261 0.003728 -0.001921 -0.000104 0.005075 -0.000081 0.000290 0.000647 0.000350 -0.000505 -0.000250 0.000303 0.000385 -0.000504 -0.000038 0.000538 -0.000856 -0.001159 0.004414 0.000178 0.122028 0.000827 -0.000497 -0.000467 0.000435 0.000408 -0.000169 0.004690 0.004689 0.000452 -0.000117 0.000023 -0.001379 -0.000436 0.001532 -0.006098 0.002387 -0.000472 0.069703 -0.000680 0.004037 -0.000907 0.000234 0.000212 -0.000018 -0.000170 -0.000496 -0.000204 -0.000100 -0.000654 -0.000276 -0.004032 0.001048 -0.000317 0.008162 -0.001809 0.000079 -0.000793 0.000871 -0.000285 -0.000526 0.001774 0.002834 0.000757 -0.000083 0.000383 0.001052 0.000350 -0.002581 -0.000185 0.002851 0.000309 -0.004066 -0.000068 -0.000529 -0.000556 -0.000451 -0.000010 0.000217 0.000666 0.000769 -0.000878 0.000017 0.000314 -0.000331 0.004048 0.003156 0.001710 0.002588 0.001326 0.000310 0.000153 0.003945 0.000818 0.000297 0.000458 -0.005791 0.000462 -0.000214 0.000222 -0.001146 0.000179 -0.4723 0.6428 0.6031 0.8668 0.4627 0.1857 0.1597 -0.6105 0.7757 -0.0037 0.001 0.0026 -0.491 0.136 0.354 -0.175 0.049 0.126 -0.164 0.046 0.118 1 C 13 0.1016 -0.101 0.9897 -0.0498 0.9931 0.1064 0.9936 0.0601 -0.0959 -0.0219 -0.0201 0.042 -2.935 -2.703 5.638 -1.047 -0.965 2.012 -0.979 -0.902 1.881 2 C 13 -0.5725 -0.4908 0.6568 0.8171 -0.2753 0.5065 -0.0678 0.8266 0.5587 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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)|Beta|Orbitals: 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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) GINC-MOLSCI-D140-105 FOO 2026-06-20T00:00:00.000 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-545.322583 S2=0.025907 S2-1=0. S2A=0.000145 RMSD=9.246e-09 Dipole=-0.2149649,0.2827686,0.1063898 Quadrupole=-0.3243627,-0.2365798,0.5609425,0.6825965,1.6851434,-0.7176899 PG=C01 [X(C14H20)] 0 -1.459626 -1.41163 -0.469257 0 -1.224987 0.041323 -0.023123 0 -1.698319 1.213601 -0.904679 0 -3.145089 1.15593 -0.358918 0 -2.80112 -0.012381 0.569448 0 -2.895065 -1.465988 0.114105 0 -1.61618 0.249362 1.407991 0 -0.716797 -2.117044 -0.060245 0 -1.424775 -1.497304 -1.563609 0 -1.618583 0.974391 -1.973978 0 -1.148435 2.150784 -0.724812 0 -3.509845 2.058756 0.156539 0 -3.88784 0.876439 -1.118254 0 -3.675104 -1.622107 -0.642957 0 -3.058296 -2.189404 0.928337 0 -1.316208 -0.533865 2.110809 0 -1.486555 1.263204 1.799928 0 1.022942 0.110479 -0.176949 0 1.522693 1.539181 -0.176527 0 1.566352 -0.45643 1.13462 0 1.539594 -0.657226 -1.196276 0 3.016915 1.16685 0.211293 0 1.464193 2.027368 -1.159538 0 1.047816 2.190681 0.576042 0 2.996233 -0.355943 0.604033 0 1.236677 -1.484652 1.344604 0 1.355963 0.179402 2.007941 0 2.825348 -1.277338 -0.643762 0 1.519366 -0.294034 -2.229352 0 3.702423 1.362929 -0.627696 0 3.364462 1.763235 1.068989 0 3.818899 -0.632689 1.28373 0 2.801201 -2.341478 -0.342498 0 3.633298 -1.173359 -1.385971