Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 49 49 683 (5D, 7F) def2TZVPP 93 C1[X(C13H20)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2292,.1035,-.3807;-1.5743,1.3045,.5115;-3.1049,1.1706,.4683;-3.1042,.1467,-.6547;-3.0648,-1.3204,-.2819;-1.5909,-1.2972,.1479;-.8825,.2255,-1.4074;-1.1141,1.2482,1.5125;-1.2245,2.2309,.0339;-3.634,2.1028,.2247;-3.5408,.7763,1.4021;-3.5243,.442,-1.6237;-3.789,-1.6316,.4916;-3.2223,-1.9578,-1.1643;-.9731,-2.0957,-.2881;-1.4579,-1.3395,1.2401;.8339,.0819,-.019;1.2668,-.6448,1.2633;1.5782,-.7079,-1.1021;1.4627,1.3761,-.03;2.7942,-.8342,.9407;1.0999,-.0462,2.1706;.7716,-1.6176,1.399;2.9552,-.3521,-.5308;1.4142,-.3206,-2.1196;1.3537,-1.786,-1.0881;2.8597,1.1942,-.5913;1.2605,2.1138,.7526;3.4358,-.2619,1.6284;3.086,-1.8918,1.0267;3.8347,-.7771,-1.0378;2.9998,1.552,-1.6293;3.6114,1.7094,.0287; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_731_G-TS-ABO-fo_tight_redo_stableSP/Gau-46411.inp" -scrdir="/fast/scratch/foo/job_731_G-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 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 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 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 768 A 683 A 1003 768 835.8643563065 33 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 -0.0293807877 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2292,.1035,-.3807;-1.5743,1.3045,.5115;-3.1049,1.1706,.4683;-3.1042,.1467,-.6547;-3.0648,-1.3204,-.282;-1.5909,-1.2972,.1479;-.8825,.2255,-1.4074;-1.1141,1.2482,1.5125;-1.2245,2.2309,.0339;-3.634,2.1028,.2247;-3.5408,.7763,1.402;-3.5243,.442,-1.6237;-3.789,-1.6316,.4916;-3.2223,-1.9578,-1.1642;-.9731,-2.0957,-.2881;-1.4579,-1.3395,1.2401;.8339,.0819,-.019;1.2668,-.6448,1.2633;1.5782,-.7079,-1.1021;1.4627,1.3761,-.03;2.7942,-.8342,.9407;1.0999,-.0462,2.1706;.7716,-1.6176,1.399;2.9552,-.3521,-.5308;1.4142,-.3206,-2.1196;1.3537,-1.786,-1.0881;2.8597,1.1942,-.5912;1.2605,2.1138,.7526;3.4358,-.2619,1.6284;3.086,-1.8918,1.0267;3.8347,-.7771,-1.0378;2.9998,1.552,-1.6293;3.6114,1.7094,.0287; 0.000000 1.535333 0.000000 2.319001 1.537046 0.000000 1.895429 2.245242 1.519768 0.000000 2.325266 3.121067 2.601881 1.514190 0.000000 1.540192 2.626973 2.912899 2.240287 1.535479 0.000000 1.090490 2.307538 3.057871 2.347075 2.901533 2.288912 0.000000 2.215348 1.103202 2.249415 3.141824 3.691006 2.927253 3.102471 0.000000 2.167422 1.099503 2.202067 2.889957 4.012324 3.548934 2.493166 1.778859 0.000000 3.185402 2.227580 1.099217 2.209194 3.507001 3.967388 3.709294 2.956198 2.420518 0.000000 2.995671 2.222377 1.103311 2.194823 2.731049 3.110354 3.906731 2.474633 3.058286 1.776069 0.000000 2.631963 3.017527 2.254640 1.096649 2.262153 3.146603 2.659492 4.036745 3.352213 2.487364 3.044204 0.000000 3.213175 3.677777 2.884664 2.223819 1.104434 2.249843 3.937393 4.060961 4.658983 3.747175 2.586265 2.973961 0.000000 2.972438 4.020714 3.530744 2.168487 1.099774 2.195301 3.209421 4.678489 4.792938 4.311293 3.763341 2.461950 1.780317 0.000000 2.216070 3.544307 3.973172 3.115213 2.230835 1.099769 2.578576 3.800559 4.345917 4.997146 4.206945 3.838309 2.958559 2.417751 0.000000 2.182083 2.744976 3.099844 2.917057 2.213397 1.101093 3.128774 2.624661 3.775915 4.197150 2.973428 3.955362 2.465710 3.045653 1.772647 0.000000 2.094679 2.752343 4.115447 3.989628 4.151588 2.794535 2.212313 2.738648 2.976226 4.909764 4.651779 4.658211 4.956659 4.682367 2.842485 2.976222 0.000000 3.081017 3.526576 4.799971 4.838492 4.648363 3.136297 3.536845 3.051925 3.998474 5.713699 5.015143 5.698304 5.208740 5.269596 3.086919 2.811982 1.536106 0.000000 3.010076 4.073294 5.284591 4.780775 4.754546 3.457320 2.649463 4.232146 4.216910 6.068627 5.888778 5.256461 5.674570 4.960927 3.016241 3.886216 1.533314 2.386600 0.000000 2.998152 3.085777 4.599348 4.770637 5.275729 4.062343 2.953180 3.005907 2.820645 5.154640 5.238840 5.318226 6.074497 5.860935 4.248898 4.185377 1.438873 2.407199 2.346425 0.000000 4.337414 4.882836 6.248372 6.188602 6.004945 4.480190 4.489371 4.465221 5.134909 7.103601 6.552753 6.937468 6.646547 6.472319 4.158556 4.292474 2.367069 1.572537 2.380625 2.756847 0.000000 3.457743 3.424643 4.696665 5.068918 4.998330 3.591201 4.099441 2.647667 3.892760 5.551104 4.775224 6.001515 5.406851 5.784135 3.813510 3.013423 2.209354 1.099730 3.372990 2.645154 2.237060 0.000000 3.183182 3.850885 4.864929 4.727789 4.199008 2.692441 3.742813 3.432436 4.545241 5.884716 4.932249 5.642084 4.649997 4.757772 2.473570 2.252344 2.214256 1.100060 2.780952 3.388476 2.216960 1.781171 0.000000 4.211864 4.934316 6.327916 6.081230 6.102517 4.692676 3.978747 4.826535 4.945816 7.072213 6.870760 6.618913 6.940303 6.414131 4.304725 4.856605 2.224973 2.480927 1.532698 2.337733 1.556744 3.291396 3.177100 0.000000 3.192415 4.300561 5.416986 4.772906 4.943530 3.889223 2.465856 4.695304 4.255639 6.070715 6.177155 5.021617 5.967526 5.009006 3.493527 4.535950 2.216226 3.401598 1.101058 2.692160 3.396120 4.310464 3.804741 2.213660 0.000000 3.277499 4.547801 5.571623 4.878102 4.515508 3.230649 3.024659 4.696724 4.903188 6.459367 6.059840 5.389405 5.382086 4.579808 2.479848 3.677572 2.214098 2.615068 1.101295 3.336156 2.663947 3.702702 2.559805 2.220693 1.793099 0.000000 4.237115 4.570431 6.058062 6.055574 6.443524 5.153759 3.950779 4.496629 4.259843 6.607602 6.716699 6.510602 7.305053 6.874139 5.060197 5.330577 2.380881 3.059136 2.349699 1.516466 2.542716 3.501893 4.028361 1.550428 2.592289 3.375831 0.000000 3.394721 2.957945 4.475196 4.990098 5.618948 4.486765 3.581007 2.639186 2.589494 4.922966 5.026229 5.597908 6.292406 6.351965 4.877705 4.421838 2.214894 2.805453 3.391566 1.094309 3.328413 2.588833 3.818430 3.255741 3.768217 4.313331 2.282329 0.000000 5.092405 5.366805 6.795536 6.939155 6.857717 5.341520 5.301104 4.795356 5.520460 7.585875 7.057046 7.714634 7.440895 7.416539 5.145308 5.025971 3.098741 2.232594 3.332472 3.053907 1.101011 2.407705 2.998138 2.213892 4.258933 3.746645 2.716471 3.338135 0.000000 4.958127 5.674485 6.929464 6.730622 6.314407 4.795774 5.114362 5.266502 6.046705 7.858678 7.153565 7.494499 6.900734 6.678241 4.271584 4.582302 3.171891 2.218176 2.864750 3.798705 1.100425 2.942643 2.360165 2.193944 3.893991 2.735774 3.491710 4.410435 1.772209 0.000000 5.181733 5.999200 7.363430 7.010612 6.962020 5.577932 4.836716 5.924192 5.982632 8.103688 7.922319 7.482294 7.822433 7.156159 5.041353 5.789323 3.283398 3.450531 2.258443 3.358263 2.236064 4.278651 4.003371 1.100486 2.690285 2.678752 2.244081 4.264855 2.744658 2.462741 0.000000 4.641260 5.056343 6.466278 6.339051 6.844356 5.687736 4.108631 5.185272 4.590364 6.910023 7.250482 6.617863 7.792410 7.158800 5.557688 6.038608 3.073325 4.024412 2.721347 2.225172 3.512965 4.539053 4.917509 2.198712 2.502159 3.760896 1.106904 3.002363 3.754128 4.349858 2.543934 0.000000 5.116398 5.223829 6.752187 6.928808 7.338106 6.009783 4.945612 4.974351 4.863881 7.258734 7.342333 7.433367 8.132831 7.846654 5.966277 6.038280 3.219526 3.544490 3.354948 2.175116 2.823043 3.738658 4.583835 2.234593 3.682874 4.308353 1.102147 2.492803 2.544876 3.773671 2.714759 1.774194 0.000000 C13H20 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2292,.1035,-.3807;-1.5743,1.3045,.5115;-3.1049,1.1706,.4683;-3.1042,.1467,-.6547;-3.0648,-1.3204,-.282;-1.5909,-1.2972,.1479;-.8825,.2255,-1.4074;-1.1141,1.2482,1.5125;-1.2245,2.2309,.0339;-3.634,2.1028,.2247;-3.5408,.7763,1.402;-3.5243,.442,-1.6237;-3.789,-1.6316,.4916;-3.2223,-1.9578,-1.1642;-.9731,-2.0957,-.2881;-1.4579,-1.3395,1.2401;.8339,.0819,-.019;1.2668,-.6448,1.2633;1.5782,-.7079,-1.1021;1.4627,1.3761,-.03;2.7942,-.8342,.9407;1.0999,-.0462,2.1706;.7716,-1.6176,1.399;2.9552,-.3521,-.5308;1.4142,-.3206,-2.1196;1.3537,-1.786,-1.0881;2.8597,1.1942,-.5912;1.2605,2.1138,.7526;3.4358,-.2619,1.6284;3.086,-1.8918,1.0267;3.8347,-.7771,-1.0378;2.9998,1.552,-1.6293;3.6114,1.7094,.0287; 1.7893126 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0.51155 0.51621 0.51834 0.52354 0.52564 0.52856 0.53532 0.53796 0.54098 0.54447 0.54964 0.55085 0.56245 0.56474 0.56688 0.57407 0.57901 0.58314 0.58710 0.59987 0.60300 0.60777 0.61870 0.62590 0.63250 0.63965 0.65002 0.65724 0.67964 0.69741 0.71670 0.73131 0.74140 0.74809 0.76263 0.77651 0.78661 0.78736 0.80443 0.81623 0.82501 0.83343 0.84192 0.85736 0.86074 0.87694 0.88648 0.89284 0.89851 0.91950 0.92777 0.93631 0.95437 0.95798 0.96632 0.97579 0.97771 0.98317 0.99828 1.00757 1.01132 1.01789 1.02999 1.03535 1.04243 1.04832 1.05759 1.05793 1.07217 1.07760 1.08962 1.09285 1.10085 1.10576 1.11103 1.12344 1.12630 1.13711 1.13845 1.15324 1.15798 1.16120 1.16523 1.17239 1.17646 1.18544 1.19387 1.19784 1.20433 1.21240 1.22089 1.22269 1.24177 1.24719 1.25930 1.26414 1.27178 1.27689 1.28549 1.28926 1.30221 1.30568 1.31311 1.32764 1.32934 1.33749 1.35237 1.35942 1.37037 1.37535 1.38004 1.39426 1.39594 1.40195 1.41384 1.41830 1.42173 1.42932 1.43763 1.44627 1.45599 1.46662 1.46923 1.47347 1.48521 1.49440 1.50005 1.50318 1.50786 1.52017 1.52852 1.53757 1.54647 1.54681 1.55254 1.56173 1.57285 1.57701 1.58773 1.59340 1.60031 1.60372 1.61024 1.62621 1.63145 1.64159 1.64670 1.65628 1.66456 1.67878 1.68566 1.68777 1.70209 1.71152 1.72468 1.73343 1.74913 1.75472 1.75866 1.77391 1.77940 1.80378 1.80863 1.81439 1.81866 1.83288 1.84569 1.86123 1.88352 1.89020 1.90043 1.90680 1.90942 1.91563 1.92915 1.97779 1.98729 1.99279 2.00891 2.02974 2.04954 2.07126 2.08712 2.10104 2.11956 2.12969 2.14711 2.18079 2.20740 2.22716 2.24570 2.25965 2.30088 2.31433 2.32777 2.35472 2.37501 2.40811 2.42559 2.43839 2.44686 2.45302 2.46890 2.48679 2.49089 2.51859 2.52671 2.54261 2.55233 2.56778 2.57991 2.58710 2.59396 2.60214 2.60589 2.63406 2.65064 2.66013 2.66502 2.67973 2.68915 2.69615 2.70522 2.71477 2.72543 2.72762 2.74097 2.75591 2.75880 2.76601 2.77786 2.79485 2.80308 2.82030 2.82900 2.83184 2.84016 2.84907 2.85222 2.86273 2.87950 2.88348 2.89075 2.89923 2.90066 2.90983 2.91887 2.93835 2.95061 2.96677 2.97401 2.97803 2.99250 2.99369 3.01238 3.01459 3.01803 3.03205 3.04210 3.05245 3.06515 3.07621 3.08363 3.09773 3.10840 3.11384 3.12384 3.13705 3.14705 3.16186 3.18109 3.18135 3.18290 3.18647 3.19729 3.20774 3.21908 3.22270 3.23271 3.24027 3.25666 3.26869 3.27946 3.28581 3.29037 3.29808 3.30495 3.31298 3.32274 3.32427 3.32985 3.33809 3.34233 3.35152 3.35910 3.36899 3.37654 3.38340 3.39031 3.40442 3.40602 3.40825 3.43109 3.43150 3.43874 3.44368 3.45842 3.46110 3.46427 3.47008 3.47687 3.49399 3.49527 3.50682 3.52258 3.52707 3.53073 3.54332 3.54814 3.56071 3.56481 3.57335 3.57757 3.58689 3.59468 3.60008 3.62184 3.62371 3.63714 3.64191 3.64660 3.65391 3.65463 3.66953 3.67904 3.68395 3.69278 3.70561 3.71698 3.72022 3.72581 3.72990 3.73861 3.75114 3.75662 3.76318 3.77088 3.77685 3.78665 3.79032 3.80855 3.81618 3.81813 3.83792 3.83971 3.84637 3.85713 3.86827 3.88340 3.88590 3.89427 3.90476 3.91540 3.92704 3.93068 3.94073 3.95371 3.95544 3.97112 3.97605 3.98408 3.98989 3.99407 4.01131 4.01519 4.02442 4.02831 4.04107 4.04474 4.04844 4.06068 4.07198 4.08227 4.08824 4.09879 4.10094 4.10732 4.11576 4.12497 4.13138 4.14299 4.15398 4.16174 4.16694 4.17495 4.17860 4.18592 4.19394 4.19789 4.21089 4.21821 4.23377 4.24346 4.25179 4.25365 4.26936 4.27583 4.28561 4.28721 4.29661 4.30285 4.30361 4.31899 4.32478 4.32672 4.33307 4.36009 4.36436 4.37279 4.37629 4.39696 4.40486 4.40819 4.41144 4.42142 4.43064 4.43984 4.45996 4.46849 4.47070 4.48665 4.48744 4.51057 4.51159 4.51722 4.53607 4.53649 4.55104 4.55265 4.56738 4.57076 4.58784 4.59415 4.59973 4.61212 4.62161 4.62564 4.62985 4.63579 4.65172 4.66576 4.67783 4.68753 4.70268 4.70730 4.71684 4.73165 4.75124 4.76616 4.76834 4.78344 4.79128 4.81017 4.82080 4.82641 4.83721 4.84957 4.85101 4.85749 4.86582 4.88843 4.89438 4.90522 4.91997 4.93454 4.94828 4.95708 4.96456 4.98211 4.98779 4.99721 5.00288 5.01826 5.03145 5.03804 5.04171 5.05834 5.06783 5.07165 5.07967 5.08720 5.09002 5.09912 5.10630 5.12468 5.13662 5.16113 5.16958 5.17415 5.18220 5.19699 5.20311 5.21776 5.22783 5.23898 5.24803 5.25898 5.27113 5.28492 5.30029 5.32304 5.33554 5.34053 5.35424 5.36264 5.37416 5.39558 5.40615 5.41609 5.42575 5.43584 5.46001 5.49372 5.50342 5.50882 5.52304 5.54298 5.55753 5.56703 5.59227 5.59986 5.60933 5.62037 5.63554 5.65157 5.66639 5.67704 5.68583 5.69881 5.72094 5.73584 5.74102 5.76025 5.78247 5.78611 5.80325 5.80592 5.84970 5.86112 5.87522 5.89552 5.92640 5.94445 5.95392 5.96222 6.00868 22.94946 23.07622 23.12644 23.36844 23.39626 23.44369 23.50051 23.57801 23.58259 23.61857 23.66904 23.71122 23.74509 -10.29952 -10.28595 -10.28312 -10.28151 -10.28103 -10.28002 -10.27950 -10.27840 -10.27808 -10.27644 -10.27494 -10.27425 -10.27155 -0.97827 -0.94925 -0.84526 -0.83447 -0.81356 -0.78856 -0.77584 -0.70240 -0.69202 -0.68319 -0.63783 -0.60657 -0.59318 -0.58439 -0.56128 -0.55273 -0.53883 -0.53008 -0.51307 -0.49234 -0.48158 -0.47326 -0.44728 -0.44600 -0.43430 -0.43323 -0.42063 -0.41901 -0.41052 -0.40722 -0.40232 -0.38396 -0.38141 -0.37261 -0.30459 -0.24981 0.01440 0.10341 0.11883 0.12697 0.13422 0.14199 0.14802 0.14956 0.16225 0.16339 0.16762 0.17150 0.17712 0.17933 0.18538 0.19707 0.20515 0.21498 0.22197 0.22436 0.23105 0.23563 0.24901 0.25034 0.26211 0.26405 0.27134 0.27462 0.27591 0.28257 0.28701 0.29038 0.29840 0.30805 0.31618 0.31743 0.32410 0.32637 0.33754 0.33818 0.35554 0.36866 0.37047 0.38124 0.38355 0.39895 0.40673 0.41318 0.41536 0.43312 0.44004 0.44853 0.45150 0.45688 0.45921 0.47191 0.48003 0.48463 0.48725 0.48988 0.49570 0.49771 0.49942 0.50585 0.51036 0.51195 0.51679 0.51917 0.52418 0.52599 0.52916 0.53589 0.53786 0.54146 0.54469 0.54933 0.55088 0.56190 0.56471 0.56519 0.57448 0.57854 0.58434 0.58778 0.59982 0.60317 0.60806 0.61846 0.62708 0.63377 0.64161 0.64983 0.65746 0.68002 0.69816 0.71677 0.73213 0.74110 0.74919 0.76325 0.77738 0.78671 0.78779 0.80535 0.81696 0.82443 0.83484 0.84194 0.85772 0.86164 0.87631 0.88601 0.89360 0.89818 0.91887 0.92786 0.93697 0.95410 0.95838 0.96721 0.97521 0.97736 0.98327 0.99884 1.00644 1.01141 1.01880 1.03010 1.03640 1.04092 1.04939 1.05714 1.05801 1.07201 1.07744 1.08914 1.09423 1.09931 1.10690 1.11080 1.12369 1.12674 1.13776 1.13905 1.15251 1.15812 1.16148 1.16590 1.17084 1.17491 1.18592 1.19398 1.19668 1.20472 1.21163 1.22200 1.22349 1.24161 1.24847 1.26124 1.26404 1.27301 1.27727 1.28431 1.29123 1.30163 1.30588 1.31352 1.32739 1.32955 1.33731 1.35252 1.35846 1.36999 1.37417 1.37938 1.39443 1.39666 1.40198 1.41467 1.41868 1.42112 1.43019 1.43834 1.44599 1.45694 1.46595 1.46988 1.47203 1.48561 1.49436 1.50018 1.50401 1.50647 1.52073 1.52785 1.53710 1.54596 1.54709 1.55306 1.56165 1.57316 1.57757 1.58722 1.59126 1.60015 1.60373 1.61084 1.62684 1.63248 1.64238 1.64744 1.65993 1.66514 1.67883 1.68655 1.68822 1.70371 1.71096 1.72255 1.73380 1.74952 1.75582 1.76119 1.77299 1.77961 1.80352 1.80834 1.81453 1.82157 1.83360 1.84503 1.86148 1.88292 1.89017 1.89989 1.90487 1.90994 1.91572 1.92898 1.97695 1.98452 1.99500 2.00998 2.02373 2.05071 2.07044 2.08611 2.10129 2.11628 2.12932 2.14772 2.17878 2.20643 2.22831 2.24800 2.26191 2.30124 2.31151 2.32921 2.35474 2.37814 2.40954 2.42549 2.43754 2.44626 2.45269 2.46859 2.48757 2.49133 2.51881 2.52817 2.54347 2.55400 2.56663 2.57987 2.58715 2.59351 2.60329 2.60701 2.63632 2.65237 2.66085 2.66550 2.68090 2.68924 2.69732 2.70460 2.71630 2.72532 2.72794 2.74231 2.75417 2.76020 2.76709 2.77867 2.79359 2.80323 2.81992 2.83002 2.83161 2.84003 2.84867 2.85050 2.86440 2.87731 2.88311 2.89014 2.89920 2.90139 2.90948 2.91913 2.93540 2.94950 2.96805 2.97305 2.98265 2.99050 2.99398 3.01063 3.01224 3.02015 3.02865 3.04343 3.05166 3.06531 3.07851 3.08320 3.09673 3.10426 3.11555 3.12558 3.13729 3.14575 3.16233 3.18031 3.18054 3.18332 3.18721 3.19446 3.20924 3.21916 3.22298 3.23440 3.23944 3.25541 3.26870 3.27689 3.28560 3.29175 3.29862 3.30509 3.31415 3.32329 3.32509 3.33046 3.33925 3.34160 3.35214 3.35814 3.36888 3.37279 3.38427 3.39015 3.40296 3.40733 3.40874 3.43098 3.43206 3.43919 3.44330 3.45751 3.45927 3.46550 3.47272 3.47647 3.49522 3.49639 3.50472 3.52235 3.52593 3.53195 3.54208 3.54788 3.56095 3.56224 3.57413 3.57650 3.58774 3.59556 3.60177 3.62136 3.62563 3.63865 3.64237 3.64555 3.65321 3.65506 3.67002 3.67992 3.68504 3.69200 3.70550 3.71650 3.71936 3.72596 3.73094 3.73639 3.75143 3.75727 3.76361 3.77194 3.77842 3.78497 3.79004 3.80761 3.81690 3.81722 3.83847 3.83912 3.84859 3.85748 3.87006 3.88367 3.88644 3.89527 3.90448 3.91380 3.92599 3.93147 3.94172 3.95376 3.95688 3.96822 3.97685 3.98360 3.98931 3.99383 4.01156 4.01477 4.02514 4.02875 4.03837 4.04401 4.04754 4.06094 4.07263 4.08241 4.08852 4.09883 4.10148 4.10720 4.11635 4.12438 4.13195 4.14367 4.15441 4.16190 4.16790 4.17561 4.18017 4.18597 4.19475 4.19861 4.21167 4.21925 4.23416 4.24296 4.25215 4.25513 4.26994 4.27491 4.28543 4.28718 4.29659 4.30367 4.30405 4.31923 4.32595 4.32730 4.33416 4.35983 4.36476 4.37396 4.37629 4.39689 4.40567 4.40870 4.41319 4.42254 4.43043 4.43986 4.46030 4.46892 4.47158 4.48727 4.48762 4.51137 4.51211 4.51566 4.53659 4.53710 4.55141 4.55351 4.56846 4.57185 4.58792 4.59447 4.60139 4.61027 4.62146 4.62691 4.63121 4.63652 4.65431 4.66620 4.67941 4.68849 4.70393 4.70880 4.71751 4.73262 4.75229 4.76554 4.76980 4.78367 4.79224 4.81131 4.82243 4.82737 4.83554 4.85053 4.85173 4.85935 4.86727 4.89080 4.89544 4.90460 4.92002 4.93386 4.94737 4.95761 4.96482 4.98132 4.98829 4.99863 5.00352 5.01823 5.03212 5.03846 5.04284 5.05885 5.06780 5.07223 5.08255 5.08674 5.09013 5.09946 5.10653 5.12480 5.13722 5.15923 5.16755 5.17472 5.18297 5.19550 5.20328 5.21823 5.22715 5.23954 5.24702 5.25855 5.27241 5.28505 5.30080 5.32317 5.33633 5.34077 5.35394 5.36197 5.37468 5.39627 5.40682 5.41583 5.42532 5.43528 5.45966 5.49443 5.50332 5.50919 5.52379 5.54194 5.55700 5.56685 5.59159 5.60000 5.60818 5.62028 5.63428 5.65113 5.66738 5.67753 5.68657 5.69841 5.72097 5.73631 5.74091 5.76084 5.78260 5.78569 5.80396 5.80671 5.85047 5.86030 5.87595 5.89626 5.92608 5.94446 5.95429 5.96288 6.00934 22.95703 23.07555 23.11988 23.36823 23.39672 23.44388 23.50121 23.57849 23.58356 23.61838 23.66898 23.71117 23.74559 1-A. 0.1131 -0.3820 0.0571 0.4025 -82.5838 -82.1987 -81.0619 -0.3728 0.4455 0.6981 -0.6356 -0.2506 0.8862 -0.3728 0.4455 0.6981 8.4134 -3.2468 -1.8693 -0.4987 1.9214 -0.3438 -1.6526 0.6085 0.3186 2.2831 -2818.3121 -655.8260 -404.1048 -1.1264 0.4492 -13.2293 5.3507 0.7859 0.6800 -568.3232 -523.6137 -179.2902 0.4605 7.7138 6.4525 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= 764 764 764 764 764 MxSgAt= 33 MxSgA2= 33. 1 open 1 0 1 -507.059396332553 -507.138409967005 -0.079013634452 -507.215937850740 -0.077527883735 -507.226533984515 -0.010596133774 -507.227719599948 -0.001185615434 -507.228515892332 -0.000796292384 -507.228773761410 -0.000257869078 -507.228886050750 -0.000112289340 -507.228923446728 -0.000037395979 -507.228935440599 -0.000011993870 -507.228924226467 0.000011214131 -507.228932494308 -0.000008267841 -507.228932670117 -0.000000175809 -507.228932797111 -0.000000126995 -507.228932890484 -0.000000093372 -507.228932941773 -0.000000051289 -507.228932968050 -0.000000026278 -507.228932969786 -0.000000001736 -507.228932970300 -0.000000000514 -507.228932970371 -0.000000000071 -507.228932970378 -0.000000000007 -507.228932970 21 0.7423 5.040990417091e+02 -2.846732162447e+03 9.995692122492e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423273138 LenY= 64422682546 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. 0.7423 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 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 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 0.02484 0.07384 -0.02320 0.12549 -0.02729 0.04927 0.02220 -0.00087 -0.00079 0.00026 0.00374 -0.00516 0.00498 0.00041 -0.00045 -0.00088 0.20532 -0.05291 -0.00532 -0.09784 0.02655 0.00033 -0.00200 0.01429 0.00075 0.00039 0.03707 0.00798 -0.00018 0.00081 -0.00010 -0.01817 -0.00648 13.96403 41.50576 -13.04058 70.53674 -15.34118 27.69174 49.62618 -1.94921 -1.77199 0.58325 8.35415 -11.52381 11.12920 0.92365 -1.00411 -1.97723 115.41052 -29.74207 -2.99170 -54.99403 14.92404 0.74081 -4.47439 8.02991 1.67343 0.87142 20.83905 17.84546 -0.40472 1.80974 -0.22527 -40.61819 -14.49331 4.98271 14.81029 -4.65320 25.16926 -5.47411 9.88110 17.70785 -0.69553 -0.63229 0.20812 2.98097 -4.11198 3.97117 0.32958 -0.35829 -0.70553 41.18134 -10.61271 -1.06751 -19.62324 5.32527 0.26434 -1.59658 2.86527 0.59712 0.31095 7.43589 6.36770 -0.14442 0.64576 -0.08038 -14.49358 -5.17157 4.65790 13.84483 -4.34987 23.52852 -5.11727 9.23697 16.55351 -0.65019 -0.59107 0.19455 2.78664 -3.84393 3.71230 0.30810 -0.33494 -0.65953 38.49681 -9.92089 -0.99792 -18.34404 4.97812 0.24711 -1.49250 2.67849 0.55820 0.29068 6.95116 5.95260 -0.13500 0.60366 -0.07514 -13.54877 -4.83445 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 -0.208575 -0.002211 -0.006502 0.559126 -0.008071 0.003382 0.003141 -0.002228 -0.008972 -0.004296 -0.003717 0.004787 -0.003094 -0.003195 0.001113 -0.000383 0.524742 0.024984 0.000707 0.152597 0.031081 0.005049 -0.001587 0.024648 0.004205 0.000832 0.002538 0.035778 0.001485 0.001361 0.000978 -0.003510 -0.008591 0.117551 0.014277 0.001389 -0.290905 0.006624 0.005605 0.004581 -0.000501 0.007669 0.005283 -0.002085 -0.030795 0.004373 0.008237 0.001134 -0.002360 -0.278392 -0.016467 -0.011752 0.203398 -0.020716 -0.002439 -0.001672 -0.033225 -0.006733 -0.001002 -0.001684 -0.006557 -0.001671 -0.000177 -0.002348 0.006464 0.002849 0.091024 -0.012066 0.005113 -0.268221 0.001447 -0.008986 -0.007722 0.002729 0.001304 -0.000987 0.005802 0.026008 -0.001279 -0.005042 -0.002247 0.002743 -0.246350 -0.008517 0.011046 -0.355996 -0.010365 -0.002610 0.003259 0.008577 0.002528 0.000170 -0.000854 -0.029221 0.000186 -0.001184 0.001370 -0.002953 0.005742 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 0.009644 0.016378 -0.004343 0.065406 0.001719 -0.018002 -0.004911 -0.001486 0.004617 -0.001607 -0.001086 -0.004134 0.001282 0.000336 -0.002451 -0.001788 -0.038634 0.012297 0.002849 0.285058 -0.005339 -0.001907 -0.004822 0.006228 -0.000319 -0.003736 0.014140 0.033688 0.003902 -0.000131 0.002410 0.000849 -0.000209 -0.112806 0.014338 -0.002325 -0.157898 -0.004384 0.014770 -0.000246 0.005018 0.003738 -0.001235 -0.001003 0.014287 -0.000821 -0.000408 -0.000011 0.001472 0.096986 -0.005657 -0.004699 -0.477906 -0.003129 0.003926 -0.000337 0.003781 -0.003095 -0.001017 -0.014788 -0.001260 -0.000599 0.000530 0.001193 0.009729 0.000258 0.004196 0.024649 0.003757 -0.011161 -0.004070 -0.017958 0.000462 0.003430 -0.000140 0.005310 0.003894 -0.019548 -0.004305 0.001507 0.000880 -0.001800 0.006301 0.036601 0.000125 0.448847 0.002472 0.003102 -0.003881 0.001911 -0.004625 0.002793 0.007758 -0.031039 0.004328 0.000131 -0.000718 -0.001694 -0.000246 0.948 -0.0288 0.3171 0.0537 0.9961 -0.0702 -0.3138 0.0836 0.9458 -0.2466 0.1178 0.1288 -33.091 15.804 17.287 -11.808 5.639 6.168 -11.038 5.272 5.766 1 C 13 -0.2166 -0.4301 0.8764 0.8641 -0.5023 -0.0329 0.4544 0.7501 0.4804 -0.0277 -0.0123 0.04 -3.718 -1.648 5.365 -1.327 -0.588 1.915 -1.24 -0.55 1.79 2 C 13 0.9207 0.3869 0.0506 -0.2714 0.7283 -0.6292 -0.2803 0.5656 0.7756 -0.0085 -2.0E-4 0.0087 -1.135 -0.032 1.167 -0.405 -0.011 0.416 -0.378 -0.011 0.389 3 C 13 0.1953 -0.4259 0.8834 0.0109 0.9016 0.4323 0.9807 0.0748 -0.1807 -0.2977 -0.2955 0.5932 -39.955 -39.649 79.604 -14.257 -14.148 28.405 -13.327 -13.225 26.553 4 C 13 0.9325 -0.0081 0.3611 -0.2941 0.5633 0.7722 0.2097 0.8262 -0.5229 -0.0098 1.0E-4 0.0096 -1.313 0.02 1.293 -0.468 0.007 0.461 -0.438 0.007 0.431 5 C 13 -0.1919 0.4502 0.8721 0.781 0.6081 -0.1421 -0.5943 0.6539 -0.4683 -0.0215 -0.0133 0.0348 -2.886 -1.788 4.674 -1.03 -0.638 1.668 -0.963 -0.596 1.559 6 C 13 0.007 -0.0347 0.9994 0.7571 0.6531 0.0174 -0.6532 0.7565 0.0308 -0.0077 -0.0011 0.0088 -4.129 -0.587 4.716 -1.473 -0.209 1.683 -1.377 -0.196 1.573 7 H 1 0.7154 0.4515 -0.5333 -0.5523 0.8329 -0.0357 0.4281 0.32 0.8452 -0.0069 3.0E-4 0.0066 -3.685 0.18 3.505 -1.315 0.064 1.251 -1.229 0.06 1.169 8 H 1 0.932 -0.2297 -0.2804 0.2418 -0.1824 0.953 0.2701 0.956 0.1144 -0.0112 0.0023 0.009 -5.995 1.216 4.779 -2.139 0.434 1.705 -2.0 0.406 1.594 9 H 1 0.9205 -0.0573 0.3865 -0.3593 -0.513 0.7796 -0.1536 0.8565 0.4928 -0.0047 -0.0039 0.0086 -2.516 -2.087 4.603 -0.898 -0.745 1.642 -0.839 -0.696 1.535 10 H 1 0.7545 0.6345 -0.1679 -0.6455 0.6713 -0.3642 -0.1184 0.3831 0.9161 -0.0044 -0.0032 0.0076 -2.351 -1.683 4.034 -0.839 -0.6 1.439 -0.784 -0.561 1.346 11 H 1 -0.0076 0.9544 0.2984 0.9154 0.1268 -0.382 0.4024 -0.2703 0.8747 -0.0369 -0.0017 0.0386 -19.674 -0.932 20.607 -7.02 -0.333 7.353 -6.563 -0.311 6.874 12 H 1 0.3294 0.4053 0.8528 0.9322 -0.283 -0.2256 0.1499 0.8693 -0.4711 -0.0036 -0.0033 0.0069 -1.943 -1.752 3.696 -0.693 -0.625 1.319 -0.648 -0.585 1.233 13 H 1 0.2061 -0.1133 0.9719 0.9782 -0.0014 -0.2076 0.0249 0.9936 0.1105 -0.0053 -0.0031 0.0084 -2.83 -1.659 4.489 -1.01 -0.592 1.602 -0.944 -0.553 1.497 14 H 1 -0.2405 -0.3689 0.8978 0.6806 0.5954 0.4269 -0.692 0.7138 0.1079 -0.0026 -0.001 0.0036 -1.39 -0.554 1.944 -0.496 -0.198 0.694 -0.464 -0.185 0.648 15 H 1 0.4319 0.8888 0.1534 0.8047 -0.3029 -0.5106 0.4074 -0.344 0.846 -0.0035 -6.0E-4 0.0042 -1.888 -0.344 2.232 -0.674 -0.123 0.796 -0.63 -0.115 0.745 16 H 1 0.0892 0.9219 -0.3769 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2.52817 2.54347 2.55400 2.56663 2.57987 2.58715 2.59351 2.60329 2.60701 2.63632 2.65237 2.66085 2.66550 2.68090 2.68924 2.69732 2.70460 2.71630 2.72532 2.72794 2.74231 2.75417 2.76020 2.76709 2.77867 2.79359 2.80323 2.81992 2.83002 2.83161 2.84003 2.84867 2.85050 2.86440 2.87731 2.88311 2.89014 2.89920 2.90139 2.90948 2.91913 2.93540 2.94950 2.96805 2.97305 2.98265 2.99050 2.99398 3.01063 3.01224 3.02015 3.02865 3.04343 3.05166 3.06531 3.07851 3.08320 3.09673 3.10426 3.11555 3.12558 3.13729 3.14575 3.16233 3.18031 3.18054 3.18332 3.18721 3.19446 3.20924 3.21916 3.22298 3.23440 3.23944 3.25541 3.26870 3.27689 3.28560 3.29175 3.29862 3.30509 3.31415 3.32329 3.32509 3.33046 3.33925 3.34160 3.35214 3.35814 3.36888 3.37279 3.38427 3.39015 3.40296 3.40733 3.40874 3.43098 3.43206 3.43919 3.44330 3.45751 3.45927 3.46550 3.47272 3.47647 3.49522 3.49639 3.50472 3.52235 3.52593 3.53195 3.54208 3.54788 3.56095 3.56224 3.57413 3.57650 3.58774 3.59556 3.60177 3.62136 3.62563 3.63865 3.64237 3.64555 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4.73262 4.75229 4.76554 4.76980 4.78367 4.79224 4.81131 4.82243 4.82737 4.83554 4.85053 4.85173 4.85935 4.86727 4.89080 4.89544 4.90460 4.92002 4.93386 4.94737 4.95761 4.96482 4.98132 4.98829 4.99863 5.00352 5.01823 5.03212 5.03846 5.04284 5.05885 5.06780 5.07223 5.08255 5.08674 5.09013 5.09946 5.10653 5.12480 5.13722 5.15923 5.16755 5.17472 5.18297 5.19550 5.20328 5.21823 5.22715 5.23954 5.24702 5.25855 5.27241 5.28505 5.30080 5.32317 5.33633 5.34077 5.35394 5.36197 5.37468 5.39627 5.40682 5.41583 5.42532 5.43528 5.45966 5.49443 5.50332 5.50919 5.52379 5.54194 5.55700 5.56685 5.59159 5.60000 5.60818 5.62028 5.63428 5.65113 5.66738 5.67753 5.68657 5.69841 5.72097 5.73631 5.74091 5.76084 5.78260 5.78569 5.80396 5.80671 5.85047 5.86030 5.87595 5.89626 5.92608 5.94446 5.95429 5.96288 6.00934 22.95703 23.07555 23.11988 23.36823 23.39672 23.44388 23.50121 23.57849 23.58356 23.61838 23.66898 23.71117 23.74559 1-A. 0.1131 -0.3820 0.0571 0.4025 -82.5838 -82.1987 -81.0619 -0.3728 0.4455 0.6981 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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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) 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