Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 46 46 599 (5D, 7F) def2TZVPP 75 C1[X(C13H14)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9934,1.1493,.1098;-1.5486,-.1356,-.604;-1.3739,1.3834,.9919;-1.9647,2.0159,-.5637;-2.0391,-1.3519,.1137;-1.7808,-1.4049,1.1837;-1.8336,-2.29,-.4098;-1.3766,-.1661,-1.6797;-3.2547,-.6398,-.2948;-3.432,.6856,.4103;-3.6896,.6058,1.4819;-4.1889,1.3189,-.0713;-3.9168,-1.0181,-1.0758;.4541,-.1032,-.2473;.9865,-.0761,1.2058;1.3035,1.0844,-.7654;1.4254,-1.0692,-.6606;1.9121,1.0784,.6803;2.0534,-1.1206,.7593;.4075,-.0399,2.1382;2.3687,.0386,-1.2097;.95,1.9781,-1.2963;2.969,.0421,.2397;2.128,1.9877,1.2509;2.4093,-2.003,1.3063;2.96,.0215,-2.1343;4.041,.1177,.4554; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_764_E-TS-housan-cubene-fo_tight_redo_stableSP/Gau-82150.inp" -scrdir="/fast/scratch/foo/job_764_E-TS-housan-cubene-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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 0 0 1 0 1 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 678 A 599 A 901 678 775.8498585655 27 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 -0.0204041466 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;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9934,1.1493,.1098;-1.5486,-.1356,-.604;-1.3739,1.3834,.9919;-1.9647,2.0159,-.5637;-2.0391,-1.3519,.1137;-1.7808,-1.4049,1.1837;-1.8336,-2.29,-.4098;-1.3766,-.1661,-1.6797;-3.2547,-.6398,-.2948;-3.432,.6856,.4103;-3.6896,.6058,1.4819;-4.1889,1.3189,-.0713;-3.9168,-1.0181,-1.0758;.4541,-.1032,-.2473;.9865,-.0761,1.2058;1.3035,1.0844,-.7654;1.4254,-1.0692,-.6606;1.9121,1.0784,.6803;2.0534,-1.1206,.7593;.4075,-.0399,2.1382;2.3687,.0386,-1.2097;.95,1.9781,-1.2963;2.969,.0421,.2397;2.128,1.9877,1.2509;2.4093,-2.003,1.3063;2.96,.0215,-2.1342;4.041,.1176,.4554; 0.000000 1.535682 0.000000 1.103078 2.210195 0.000000 1.097901 2.191802 1.780220 0.000000 2.501611 1.494982 2.948840 3.436060 0.000000 2.778938 2.204751 2.824341 3.845685 1.102071 0.000000 3.481956 2.181767 3.958496 4.310637 1.093732 1.823571 0.000000 2.304995 1.089807 3.088505 2.520487 2.249697 3.145980 2.516373 0.000000 2.226086 1.805721 3.047362 2.964624 1.466845 2.223494 2.180836 2.381063 0.000000 1.541120 2.291416 2.249677 2.207087 2.485878 2.773976 3.475879 3.052595 1.511721 0.000000 2.248450 3.079730 2.491439 3.024608 2.903206 2.788392 3.925394 3.992714 2.212997 1.105049 0.000000 2.209521 3.061160 3.009801 2.382295 3.433462 3.846137 4.322717 3.563897 2.181494 1.098079 1.780518 0.000000 3.130954 2.570978 4.063154 3.643914 2.247679 3.133326 2.530073 2.746473 1.091544 2.312189 3.038196 2.558214 0.000000 2.772430 2.034489 2.662193 3.231338 2.811765 2.955912 3.168931 2.325387 3.747768 4.019553 4.545701 4.859117 4.541896 0.000000 3.403325 3.115387 2.783423 4.027119 3.460470 3.069888 3.932440 3.730790 4.534048 4.553734 4.733625 5.510165 5.489613 1.547815 0.000000 3.411647 3.106293 3.216499 3.404376 4.228670 4.416869 4.621080 3.095682 4.896092 4.895547 5.496405 5.541067 5.636399 1.549253 2.309287 0.000000 4.147650 3.117573 4.072098 4.584803 3.561208 3.713997 3.489112 3.115363 4.713971 5.274519 5.793001 6.129480 5.358573 1.430861 2.159200 2.159654 0.000000 3.947536 3.885812 3.314781 4.178072 4.673272 4.478576 5.154037 4.234890 5.531617 5.365311 5.678447 6.151817 6.438591 2.093369 1.570266 1.568535 2.578188 0.000000 4.685164 3.975340 4.250934 5.266282 4.149634 3.868119 4.224114 4.315704 5.433127 5.785696 6.040253 6.753338 6.246787 2.146224 1.558359 2.783732 1.553460 2.204919 0.000000 3.360499 3.369724 2.552081 4.141772 3.435971 2.750055 4.071511 4.216104 4.437473 4.272459 4.199253 5.277783 5.475987 2.386815 1.098152 3.240002 3.150963 2.374846 2.403762 0.000000 4.690641 3.967662 4.545616 4.806842 4.807685 5.003074 4.870452 3.780254 5.737597 6.057335 6.653534 6.777709 6.375142 2.147521 2.785372 1.557507 1.555226 2.204948 2.306589 3.880849 0.000000 3.365589 3.345171 3.315117 3.005625 4.691684 5.005254 5.172124 3.187202 5.053308 4.876982 5.579208 5.323879 5.719440 2.382843 3.237533 1.097967 3.149048 2.375280 3.878801 4.020249 2.404561 0.000000 5.086043 4.599136 4.607125 5.374331 5.200036 5.054252 5.378193 4.755234 6.283732 6.435543 6.796880 7.277543 7.090085 2.565713 2.208492 2.206951 2.104349 1.544384 1.568428 3.189369 1.568869 3.191252 0.000000 4.357803 4.633154 3.563040 4.477043 5.459911 5.176147 6.062160 5.050719 6.185950 5.771946 5.983899 6.488335 7.140573 3.068868 2.358844 2.358135 3.673123 1.094965 3.147735 2.803291 3.148227 2.806381 2.348415 0.000000 5.545514 4.775104 5.087200 6.227480 4.651376 4.234411 4.585802 5.159847 6.041828 6.492551 6.635795 7.514631 6.831185 3.137853 2.397401 3.879056 2.389290 3.183447 1.097526 2.924591 3.240418 4.975210 2.373423 4.000979 0.000000 5.553640 4.763754 5.514534 5.540504 5.650684 5.959733 5.594155 4.364390 6.514830 6.911817 7.591756 7.552854 7.035010 3.139294 3.880702 2.397419 2.390874 3.183828 3.240203 4.977201 1.097556 2.927580 2.374096 4.002155 4.029767 0.000000 6.131666 5.694733 5.586690 6.380516 6.264536 6.061536 6.407482 5.830098 7.373200 7.494711 7.813721 8.333778 8.183012 3.661725 3.151284 3.149407 3.081477 2.346472 2.361368 4.007380 2.361235 4.010487 1.096090 2.790961 2.807787 2.807846 0.000000 C13H14 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9934,-1.1493,.1098;1.5486,.1356,-.604;1.3739,-1.3834,.9919;1.9647,-2.0159,-.5637;2.0391,1.3519,.1137;1.7808,1.4049,1.1837;1.8336,2.29,-.4098;1.3766,.1661,-1.6797;3.2547,.6398,-.2948;3.432,-.6856,.4103;3.6896,-.6058,1.4819;4.1889,-1.3189,-.0713;3.9168,1.0181,-1.0758;-.4541,.1032,-.2473;-.9865,.0761,1.2058;-1.3035,-1.0844,-.7654;-1.4254,1.0692,-.6606;-1.9121,-1.0784,.6803;-2.0534,1.1206,.7593;-.4075,.0399,2.1382;-2.3687,-.0386,-1.2097;-.95,-1.9781,-1.2963;-2.969,-.0421,.2397;-2.128,-1.9877,1.2509;-2.4093,2.003,1.3063;-2.96,-.0215,-2.1342;-4.041,-.1176,.4554; 2.2312312 0.5545442 0.5302665 -10.31108 -10.30072 -10.29696 -10.29612 -10.29590 -10.29564 -10.29184 -10.29160 -10.29074 -10.29038 -10.28856 -10.28726 -10.26742 -1.07196 -0.97840 -0.84235 -0.82984 -0.82559 -0.82200 -0.76519 -0.67114 -0.65641 -0.65331 -0.63665 -0.61648 -0.60287 -0.59225 -0.53872 -0.53567 -0.53167 -0.52571 -0.52434 -0.51910 -0.47741 -0.46946 -0.42683 -0.42149 -0.41430 -0.40747 -0.39644 -0.36826 -0.35991 -0.35067 -0.34403 -0.31518 -0.23587 0.01439 0.10465 0.11149 0.11714 0.12691 0.13167 0.13653 0.15146 0.16390 0.17066 0.17856 0.18324 0.18392 0.18426 0.18844 0.19027 0.19595 0.20917 0.22073 0.23365 0.24223 0.25075 0.25598 0.26028 0.26630 0.27201 0.27885 0.28247 0.29062 0.29659 0.30020 0.30828 0.31035 0.32168 0.33208 0.33609 0.33689 0.34570 0.34874 0.35903 0.37468 0.38126 0.39090 0.40256 0.41178 0.41521 0.42104 0.42278 0.44273 0.44321 0.45639 0.46611 0.47052 0.47937 0.48039 0.48776 0.49000 0.49305 0.49591 0.49850 0.49954 0.50507 0.50986 0.51386 0.51536 0.52709 0.52865 0.53342 0.53619 0.54479 0.55029 0.55221 0.56014 0.56445 0.57163 0.58166 0.58862 0.59734 0.60804 0.62501 0.63016 0.63801 0.65276 0.67316 0.68426 0.70209 0.71567 0.71710 0.73080 0.74020 0.75465 0.76341 0.77937 0.80272 0.81759 0.83029 0.84163 0.85230 0.86293 0.87781 0.87981 0.88715 0.90058 0.90924 0.92197 0.93381 0.93835 0.94369 0.96690 0.97208 0.97718 0.98396 0.99620 0.99926 1.00154 1.01368 1.01588 1.02438 1.03308 1.04411 1.05230 1.05738 1.06023 1.06802 1.08543 1.08901 1.10247 1.10617 1.12031 1.13123 1.14272 1.15038 1.15726 1.16187 1.17083 1.17502 1.18779 1.19615 1.19889 1.21125 1.21181 1.22907 1.23394 1.23856 1.25126 1.25439 1.25752 1.26918 1.27308 1.28195 1.28337 1.29691 1.31024 1.31782 1.32696 1.33079 1.33424 1.33965 1.34753 1.35260 1.36031 1.37814 1.39033 1.40490 1.40642 1.41746 1.43127 1.43352 1.44758 1.45210 1.46087 1.47074 1.47909 1.49069 1.49906 1.51067 1.52201 1.52924 1.53738 1.55136 1.56813 1.58810 1.59425 1.59721 1.61082 1.61413 1.62238 1.63133 1.64279 1.64523 1.65391 1.66587 1.68591 1.70302 1.70942 1.72040 1.72480 1.73521 1.74683 1.75263 1.76686 1.77773 1.78995 1.79869 1.81986 1.82898 1.83912 1.85055 1.88191 1.89423 1.90286 1.91357 1.91875 1.93804 1.94430 1.99057 2.00928 2.02482 2.06260 2.09048 2.11315 2.12328 2.14635 2.14936 2.19570 2.20610 2.21741 2.22681 2.24546 2.26389 2.27441 2.28863 2.30296 2.31974 2.38553 2.39941 2.41256 2.42744 2.43927 2.47705 2.48101 2.48823 2.49565 2.50385 2.51328 2.52668 2.53875 2.57635 2.59557 2.61636 2.62864 2.63917 2.64458 2.64938 2.66315 2.66665 2.67429 2.68229 2.68349 2.69758 2.72440 2.72819 2.73579 2.75605 2.76036 2.77559 2.79334 2.80873 2.81803 2.83174 2.84726 2.85382 2.86425 2.87157 2.88074 2.89181 2.90448 2.90653 2.91008 2.92562 2.92915 2.94571 2.95383 2.96846 2.97986 2.98670 3.00814 3.01421 3.03948 3.06200 3.07795 3.08370 3.09383 3.10515 3.11826 3.12172 3.12865 3.14410 3.15770 3.16540 3.17282 3.18070 3.19574 3.20395 3.20688 3.21836 3.22004 3.22882 3.23408 3.24301 3.26121 3.26690 3.27164 3.28109 3.29017 3.29550 3.30563 3.31942 3.32236 3.32768 3.33576 3.35125 3.35892 3.36854 3.37674 3.38347 3.39000 3.39764 3.40416 3.41328 3.42194 3.42936 3.44097 3.44305 3.45115 3.46547 3.47127 3.48323 3.49907 3.50116 3.50401 3.53072 3.54290 3.54682 3.56019 3.56602 3.57710 3.58799 3.59882 3.61892 3.62740 3.63080 3.64079 3.65017 3.66399 3.67977 3.68776 3.69516 3.70273 3.71245 3.71678 3.72327 3.72566 3.73190 3.74389 3.75177 3.75775 3.76047 3.77009 3.78099 3.79048 3.79283 3.80698 3.82093 3.82271 3.83911 3.84945 3.85499 3.86222 3.87544 3.88276 3.88976 3.90069 3.90515 3.91812 3.91894 3.92564 3.93167 3.93654 3.95774 3.96173 3.97021 3.97570 3.98437 3.99531 4.00686 4.01424 4.03673 4.04695 4.05474 4.05970 4.06970 4.08165 4.09612 4.10003 4.11664 4.11687 4.12656 4.13122 4.15139 4.15671 4.17433 4.17757 4.18966 4.19834 4.20509 4.20963 4.22547 4.23189 4.24185 4.25199 4.25948 4.26178 4.26893 4.28015 4.28515 4.29586 4.30690 4.31155 4.32686 4.33170 4.34195 4.35071 4.36797 4.37102 4.38544 4.38807 4.39467 4.42222 4.43404 4.44972 4.46494 4.46901 4.48399 4.48950 4.51038 4.54007 4.55286 4.57461 4.58995 4.59437 4.60354 4.61595 4.62163 4.63554 4.63774 4.65755 4.67597 4.69751 4.71139 4.72159 4.73374 4.74266 4.75378 4.76634 4.77919 4.78600 4.79722 4.80149 4.83347 4.84797 4.87679 4.88998 4.89463 4.92883 4.93460 4.94165 4.95213 4.97558 4.98916 5.01394 5.02739 5.03863 5.04912 5.06602 5.07409 5.08370 5.09733 5.11097 5.11336 5.12004 5.12538 5.13278 5.13720 5.15236 5.18998 5.21062 5.21847 5.22604 5.24254 5.24881 5.27113 5.29993 5.33905 5.35994 5.37684 5.39324 5.40493 5.41499 5.44705 5.46178 5.46889 5.49182 5.50567 5.51564 5.52964 5.53905 5.56131 5.57802 5.59387 5.60939 5.62414 5.63526 5.66853 5.68363 5.70372 5.71545 5.76290 5.76871 5.80012 5.81549 5.84414 5.90225 5.90600 5.92344 5.93604 5.98358 5.98629 5.99826 6.41297 22.64127 22.97935 23.08263 23.15433 23.16684 23.42787 23.50002 23.58190 23.61596 23.65319 23.77073 23.78162 24.25180 -10.30960 -10.30077 -10.30043 -10.29655 -10.29560 -10.29540 -10.29523 -10.29198 -10.29046 -10.29010 -10.28904 -10.28687 -10.26235 -1.07055 -0.98246 -0.84143 -0.83066 -0.82673 -0.81840 -0.76758 -0.67393 -0.65574 -0.65345 -0.63877 -0.61592 -0.60364 -0.59199 -0.53966 -0.53463 -0.53070 -0.52611 -0.52435 -0.52119 -0.47921 -0.47040 -0.42774 -0.42376 -0.41159 -0.40056 -0.39797 -0.36820 -0.35900 -0.34861 -0.34087 -0.32110 -0.22654 0.01210 0.10467 0.11330 0.11600 0.12663 0.13129 0.13663 0.15119 0.16361 0.17084 0.17763 0.18286 0.18389 0.18400 0.18723 0.19059 0.19411 0.20883 0.22061 0.23327 0.24236 0.25057 0.25624 0.26018 0.26636 0.27248 0.27873 0.28293 0.29078 0.29555 0.30075 0.30811 0.31026 0.32154 0.33244 0.33573 0.33671 0.34565 0.34781 0.35948 0.37242 0.38087 0.39032 0.40062 0.41262 0.41502 0.42059 0.42353 0.44261 0.44322 0.45611 0.46545 0.47026 0.47965 0.48049 0.48841 0.48999 0.49263 0.49573 0.49823 0.49954 0.50516 0.50989 0.51411 0.51511 0.52641 0.52875 0.53281 0.53589 0.54457 0.54994 0.55226 0.55980 0.56495 0.57186 0.58109 0.58739 0.59677 0.60782 0.62484 0.63064 0.63755 0.65264 0.67272 0.68395 0.70260 0.71543 0.71727 0.73187 0.73999 0.75454 0.76322 0.77944 0.80294 0.82019 0.83078 0.84177 0.85303 0.86231 0.87781 0.88036 0.88745 0.90105 0.91019 0.92166 0.93295 0.93678 0.94263 0.96643 0.97053 0.97769 0.98512 0.99617 0.99906 1.00181 1.01251 1.01611 1.02443 1.03252 1.04442 1.05239 1.05685 1.06052 1.06849 1.08554 1.08859 1.10260 1.10638 1.11985 1.13097 1.14411 1.15066 1.15675 1.16128 1.17102 1.17496 1.18708 1.19667 1.19817 1.21123 1.21164 1.22853 1.23419 1.23895 1.25138 1.25376 1.25842 1.26849 1.27435 1.28222 1.28360 1.29721 1.31062 1.31807 1.32642 1.33062 1.33388 1.34048 1.34826 1.35248 1.36044 1.37849 1.39069 1.40487 1.40688 1.41789 1.43050 1.43266 1.44721 1.45239 1.46068 1.47065 1.47901 1.49007 1.49947 1.51055 1.52154 1.52892 1.53726 1.55134 1.56765 1.58701 1.59417 1.59623 1.60925 1.61337 1.62280 1.63178 1.64365 1.64623 1.65373 1.66702 1.68565 1.70302 1.70793 1.72013 1.72467 1.73526 1.74564 1.75183 1.76862 1.77916 1.78969 1.79854 1.81954 1.82824 1.83837 1.85033 1.88215 1.89363 1.90347 1.91261 1.92284 1.93869 1.94532 1.98988 2.00693 2.02479 2.06184 2.09061 2.11251 2.12333 2.14697 2.14867 2.19621 2.20661 2.21568 2.22727 2.24673 2.26451 2.27409 2.28807 2.30363 2.31921 2.38618 2.39950 2.41343 2.42849 2.43817 2.47838 2.48099 2.48853 2.49611 2.50377 2.51291 2.52728 2.53891 2.57492 2.59453 2.61576 2.62832 2.63858 2.64423 2.64858 2.66412 2.66585 2.67482 2.68203 2.68311 2.69768 2.72378 2.72728 2.73574 2.75422 2.76030 2.77485 2.79362 2.80861 2.82019 2.83065 2.84733 2.85357 2.86381 2.87130 2.88079 2.89239 2.90288 2.90622 2.90970 2.92634 2.92888 2.94536 2.95400 2.96882 2.97921 2.98767 3.00767 3.01431 3.03985 3.06089 3.07948 3.08483 3.09359 3.10495 3.11773 3.12114 3.12797 3.14423 3.15566 3.16623 3.17271 3.18135 3.19581 3.20375 3.20712 3.21784 3.21974 3.22856 3.23401 3.24332 3.26094 3.26671 3.27145 3.28087 3.28959 3.29520 3.30584 3.31886 3.32348 3.32653 3.33567 3.35097 3.36015 3.36795 3.37589 3.38287 3.38925 3.39722 3.40392 3.41217 3.42288 3.42960 3.43968 3.44286 3.45118 3.46722 3.47117 3.48258 3.49858 3.50209 3.50381 3.52900 3.54365 3.54705 3.55961 3.56576 3.57745 3.58686 3.59878 3.61897 3.62737 3.63138 3.64186 3.65026 3.66500 3.67982 3.68985 3.69557 3.70399 3.71221 3.71782 3.72188 3.72593 3.73174 3.74427 3.75183 3.75815 3.76140 3.77017 3.78133 3.79034 3.79245 3.80729 3.81989 3.82269 3.83862 3.84906 3.85403 3.86306 3.87512 3.88295 3.89015 3.90099 3.90558 3.91818 3.91912 3.92556 3.93187 3.93662 3.95793 3.96123 3.97016 3.97587 3.98456 3.99571 4.00615 4.01481 4.03697 4.04706 4.05474 4.06023 4.06973 4.08367 4.09627 4.09978 4.11598 4.11690 4.12610 4.13099 4.15146 4.15674 4.17444 4.17963 4.19097 4.19779 4.20586 4.20881 4.22517 4.23310 4.24309 4.25148 4.25827 4.26225 4.26848 4.27992 4.28444 4.29704 4.30727 4.31237 4.32673 4.33165 4.34254 4.35068 4.36807 4.37027 4.38532 4.38782 4.39432 4.42149 4.43286 4.44974 4.46439 4.46902 4.48339 4.48752 4.51097 4.54031 4.55283 4.57441 4.58921 4.59514 4.60281 4.61642 4.62124 4.63501 4.63739 4.65786 4.67595 4.69677 4.71058 4.72093 4.73358 4.74309 4.75302 4.76592 4.77898 4.78613 4.79626 4.80142 4.83203 4.84874 4.87708 4.88926 4.89610 4.92798 4.93340 4.94074 4.95289 4.97575 4.98874 5.01239 5.02659 5.03805 5.05075 5.06595 5.07382 5.08346 5.09702 5.11071 5.11250 5.11989 5.12506 5.13280 5.13704 5.15437 5.18950 5.21072 5.21847 5.22667 5.24168 5.24841 5.27025 5.30212 5.33882 5.35929 5.37634 5.39302 5.40525 5.41566 5.44605 5.46215 5.46917 5.49214 5.50715 5.51470 5.52916 5.53863 5.56236 5.57843 5.59404 5.60878 5.62393 5.63507 5.66843 5.68322 5.70299 5.71560 5.76256 5.76852 5.79963 5.81441 5.84485 5.90321 5.90638 5.92394 5.93501 5.98413 5.98686 5.99782 6.41400 22.64530 22.98080 23.08037 23.15144 23.16690 23.42630 23.50094 23.58175 23.61623 23.65299 23.77084 23.78156 24.25220 1-A. 0.5805 -1.6128 0.6193 1.8226 -74.4307 -78.7401 -76.5983 1.8417 -3.0321 1.5655 2.1590 -2.1504 -0.0086 1.8417 -3.0321 1.5655 -7.2872 -8.4132 1.7894 4.4939 -6.3138 -3.5539 3.1049 -2.9155 2.8984 -3.5345 -2326.7896 -486.6499 -361.8243 -12.7497 -34.5852 11.1868 9.1878 1.4870 4.0300 -480.3010 -449.3498 -142.5476 -2.9235 -19.7585 7.2396 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= 674 674 674 674 674 MxSgAt= 27 MxSgA2= 27. 1 open 1 0 1 -503.257203401448 -503.331143501263 -0.073940099815 -503.413452743110 -0.082309241846 -503.419474802181 -0.006022059071 -503.421569542195 -0.002094740014 -503.422468081080 -0.000898538885 -503.423147214576 -0.000679133497 -503.423461192319 -0.000313977743 -503.423717766352 -0.000256574032 -503.423835477579 -0.000117711227 -503.423930639471 -0.000095161892 -503.423982009880 -0.000051370409 -503.424007372145 -0.000025362265 -503.424013068151 -0.000005696007 -503.424011693106 0.000001375045 -503.424008707170 0.000002985936 -503.423953769209 0.000054937962 -503.423995178992 -0.000041409783 -503.423995406053 -0.000000227061 -503.423995457822 -0.000000051769 -503.423995491301 -0.000000033479 -503.423995535423 -0.000000044123 -503.423995582612 -0.000000047189 -503.423995612283 -0.000000029671 -503.423995641570 -0.000000029287 -503.423995660550 -0.000000018980 -503.423995667135 -0.000000006585 -503.423995667826 -0.000000000691 -503.423995667976 -0.000000000151 -503.423995667997 -0.000000000021 -503.423995668004 -0.000000000007 -503.423995668 31 0.2919 5.005251096542e+02 -2.718863881839e+03 9.390853220974e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423540162 LenY= 64423079800 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. 0.2919 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 C C H H C H H H C C H H H C C C C C C H C H C H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 1 1 1 1 -0.03027 -0.04602 0.00041 0.00057 0.00041 -0.00303 0.00024 -0.00749 -0.03054 0.01551 -0.00558 -0.00089 0.00409 -0.11476 0.01623 0.01793 0.10249 0.00100 -0.00891 -0.00150 -0.00908 -0.00134 0.02589 0.00035 0.00046 0.00026 0.00498 -17.01262 -25.87014 0.91895 1.28204 0.23079 -6.77403 0.53598 -16.74571 -17.16729 8.71830 -12.48094 -1.99283 9.14472 -64.50699 9.12312 10.07927 57.60701 0.56345 -5.00629 -3.35592 -5.10155 -2.98457 14.55479 0.78800 1.02536 0.57575 11.13898 -6.07053 -9.23111 0.32790 0.45746 0.08235 -2.41714 0.19125 -5.97529 -6.12572 3.11091 -4.45351 -0.71109 3.26306 -23.01770 3.25536 3.59654 20.55561 0.20105 -1.78637 -1.19747 -1.82036 -1.06497 5.19351 0.28118 0.36587 0.20544 3.97467 -5.67480 -8.62935 0.30653 0.42764 0.07698 -2.25957 0.17878 -5.58577 -5.72639 2.90811 -4.16319 -0.66474 3.05035 -21.51722 3.04314 3.36208 19.21563 0.18795 -1.66992 -1.11941 -1.70169 -0.99554 4.85495 0.26285 0.34202 0.19205 3.71556 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 -0.001294 0.167874 -0.000782 0.000633 0.000396 -0.000026 0.002549 -0.000057 -0.036655 0.004637 0.002267 0.001821 0.000118 -0.276472 -0.019908 -0.019257 -0.163402 -0.010595 -0.017438 0.001370 -0.009325 -0.000135 -0.008720 -0.001208 -0.002287 0.000857 0.002544 -0.010620 -0.093201 0.000333 -0.001503 -0.006203 0.000882 -0.004451 -0.005446 0.077556 -0.001382 -0.000835 -0.004490 0.014446 0.158822 0.011696 0.023519 0.202777 0.007472 0.000067 0.000295 0.023705 0.000436 0.009209 0.000899 -0.002345 -0.001233 -0.000905 0.011914 -0.074673 0.000449 0.000870 0.005806 -0.000856 0.001903 0.005503 -0.040901 -0.003255 -0.001432 0.002669 -0.014564 0.117650 0.008211 -0.004262 -0.039375 0.003123 0.017371 -0.001665 -0.014380 -0.000301 -0.000489 0.000309 0.004631 0.000376 -0.001640 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 -0.012523 0.008888 -0.001288 -0.002251 -0.016980 0.000072 0.003473 -0.003154 -0.172087 0.001762 0.000408 0.002477 -0.017387 -0.024788 0.005112 0.005418 0.181413 -0.001176 0.024750 0.000213 0.040972 -0.002755 0.016176 -0.000380 -0.001444 0.004147 0.000719 0.000789 -0.056523 0.000908 0.000328 -0.011337 0.005021 0.000082 -0.001691 -0.242037 0.000406 -0.000641 -0.001162 0.010861 0.080027 0.000862 -0.005255 -0.115437 0.001428 -0.027937 0.003226 -0.010830 -0.002218 -0.009921 0.000336 -0.004458 0.004482 -0.001269 0.000718 -0.008486 0.000990 -0.001570 -0.015705 -0.001095 0.000543 -0.004029 -0.172427 0.002223 0.003768 0.001324 0.005386 -0.016439 -0.019552 -0.012648 -0.274990 -0.004525 -0.026493 -0.000826 -0.014652 -0.000414 -0.014420 -0.000411 0.003586 0.003328 -0.001033 0.5705 0.8206 -0.0332 0.819 -0.5714 -0.0522 0.0619 -0.0026 0.9981 -0.0194 0.0074 0.012 -2.597 0.992 1.605 -0.927 0.354 0.573 -0.866 0.331 0.535 1 C 13 0.082 0.8508 0.519 0.2046 -0.524 0.8267 0.9754 0.0384 -0.2171 -0.0975 -0.0833 0.1808 -13.086 -11.176 24.262 -4.67 -3.988 8.657 -4.365 -3.728 8.093 2 C 13 0.7281 0.5281 -0.437 0.6519 -0.3365 0.6795 -0.2118 0.7796 0.5893 -0.0023 8.0E-4 0.0014 -1.206 0.443 0.764 -0.431 0.158 0.273 -0.402 0.148 0.255 3 H 1 0.4616 0.8409 0.2826 -0.6119 0.0712 0.7878 0.6423 -0.5366 0.5473 -0.0033 5.0E-4 0.0028 -1.743 0.252 1.49 -0.622 0.09 0.532 -0.581 0.084 0.497 4 H 1 0.5513 0.6892 0.4702 0.831 -0.4033 -0.3832 0.0744 -0.602 0.795 -0.0305 0.0139 0.0166 -4.093 1.86 2.233 -1.461 0.664 0.797 -1.365 0.621 0.745 5 C 13 -0.6649 0.1318 0.7352 0.2215 0.9748 0.0256 0.7134 -0.1798 0.6773 -0.0056 9.0E-4 0.0047 -2.984 0.464 2.52 -1.065 0.166 0.899 -0.995 0.155 0.841 6 H 1 -0.3786 0.9236 -0.0602 -0.1468 0.0043 0.9892 0.9139 0.3833 0.1339 -0.0059 0.0019 0.004 -3.153 1.01 2.144 -1.125 0.36 0.765 -1.052 0.337 0.715 7 H 1 0.3948 0.8677 0.302 0.913 -0.4073 -0.0235 -0.1026 -0.285 0.953 -0.0083 0.0014 0.0069 -4.42 0.743 3.676 -1.577 0.265 1.312 -1.474 0.248 1.226 8 H 1 0.6286 0.4514 0.6333 -0.1186 0.8604 -0.4956 0.7686 -0.2364 -0.5944 -0.404 0.2006 0.2035 -54.219 26.915 27.304 -19.347 9.604 9.743 -18.086 8.978 9.108 9 C 13 0.0719 -0.5723 0.8169 -0.3097 0.7657 0.5637 0.9481 0.2936 0.1222 -0.0048 -5.0E-4 0.0052 -0.641 -0.061 0.702 -0.229 -0.022 0.251 -0.214 -0.021 0.234 10 C 13 0.1025 -0.6737 0.7318 0.9294 0.3272 0.171 -0.3546 0.6626 0.6597 -0.005 0.0023 0.0027 -2.662 1.223 1.439 -0.95 0.437 0.513 -0.888 0.408 0.48 11 H 1 -0.335 0.9222 -0.1931 0.6981 0.3806 0.6065 -0.6328 -0.0684 0.7713 -0.0057 0.0022 0.0035 -3.024 1.154 1.87 -1.079 0.412 0.667 -1.009 0.385 0.624 12 H 1 -0.5615 -0.3483 0.7506 0.6027 0.4495 0.6594 -0.5671 0.8226 -0.0424 -0.0252 -0.001 0.0262 -13.439 -0.516 13.954 -4.795 -0.184 4.979 -4.483 -0.172 4.655 13 H 1 0.9808 0.0469 -0.1892 0.1439 0.4807 0.865 -0.1315 0.8756 -0.4648 -0.2931 0.1218 0.1713 -39.331 16.348 22.983 -14.034 5.833 8.201 -13.119 5.453 7.666 14 C 13 0.9437 -0.2633 -0.2005 0.3246 0.618 0.716 0.0646 0.7408 -0.6686 -0.0215 -0.0083 0.0298 -2.887 -1.11 3.998 -1.03 -0.396 1.426 -0.963 -0.37 1.333 15 C 13 0.9614 -0.0397 0.2724 -0.2358 0.3919 0.8893 0.142 0.9192 -0.3674 -0.021 -0.0084 0.0294 -2.814 -1.133 3.947 -1.004 -0.404 1.408 -0.939 -0.378 1.317 16 C 13 0.9383 -0.3365 0.0794 0.1105 0.5095 0.8534 0.3276 0.792 -0.5152 -0.2382 -0.2185 0.4567 -31.967 -29.32 61.287 -11.407 -10.462 21.869 -10.663 -9.78 20.443 17 C 13 0.9952 0.0422 -0.0885 0.0519 0.5393 0.8405 -0.0832 0.841 -0.5346 -0.0108 3.0E-4 0.0105 -1.445 0.041 1.404 -0.516 0.015 0.501 -0.482 0.014 0.468 18 C 13 0.8781 -0.4055 0.2539 0.1497 0.737 0.6591 -0.4544 -0.5408 0.7079 -0.0369 -0.0186 0.0555 -4.957 -2.496 7.453 -1.769 -0.891 2.659 -1.654 -0.833 2.486 19 C 13 -0.5201 0.1918 0.8323 0.1753 0.9777 -0.1157 0.8359 -0.0857 0.5421 -0.0039 4.0E-4 0.0034 -2.065 0.23 1.835 -0.737 0.082 0.655 -0.689 0.077 0.612 20 H 1 0.8328 -0.552 0.0412 0.1051 0.2307 0.9673 0.5435 0.8013 -0.2502 -0.037 -0.0191 0.0561 -4.967 -2.557 7.524 -1.772 -0.912 2.685 -1.657 -0.853 2.51 21 C 13 0.6964 0.5075 0.5074 -0.1291 -0.6069 0.7842 0.7059 -0.6117 -0.3571 -0.0038 4.0E-4 0.0034 -2.005 0.205 1.8 -0.716 0.073 0.642 -0.669 0.068 0.6 22 H 1 0.8832 -0.4519 0.1254 0.1379 0.5058 0.8516 0.4482 0.7348 -0.509 -0.0184 -0.0107 0.0291 -2.47 -1.43 3.9 -0.881 -0.51 1.392 -0.824 -0.477 1.301 23 C 13 0.9765 0.1362 -0.1673 0.0803 0.49 0.868 -0.2002 0.861 -0.4675 -0.0013 1.0E-4 0.0012 -0.704 0.058 0.646 -0.251 0.021 0.23 -0.235 0.019 0.215 24 H 1 0.8097 -0.2943 0.5077 0.4234 0.8921 -0.1581 -0.4064 0.3429 0.8469 -0.0046 -0.0037 0.0082 -2.432 -1.956 4.387 -0.868 -0.698 1.565 -0.811 -0.652 1.463 25 H 1 -0.6642 0.74 0.1059 -0.3807 -0.4567 0.8041 0.6434 0.4938 0.585 -0.0045 -0.0036 0.0081 -2.389 -1.94 4.33 -0.853 -0.692 1.545 -0.797 -0.647 1.444 26 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C H H C H H H C C H H H C C C C C C H C H C H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 1 1 1 1 -0.03027 -0.04602 0.00041 0.00057 0.00041 -0.00303 0.00024 -0.00749 -0.03054 0.01551 -0.00558 -0.00089 0.00409 -0.11476 0.01623 0.01793 0.10249 0.00100 -0.00891 -0.00150 -0.00908 -0.00134 0.02589 0.00035 0.00046 0.00026 0.00498 -17.01262 -25.87014 0.91895 1.28204 0.23079 -6.77403 0.53598 -16.74571 -17.16729 8.71830 -12.48094 -1.99283 9.14472 -64.50699 9.12312 10.07927 57.60701 0.56345 -5.00629 -3.35592 -5.10155 -2.98457 14.55479 0.78800 1.02536 0.57575 11.13898 -6.07053 -9.23111 0.32790 0.45746 0.08235 -2.41714 0.19125 -5.97529 -6.12572 3.11091 -4.45351 -0.71109 3.26306 -23.01770 3.25536 3.59654 20.55561 0.20105 -1.78637 -1.19747 -1.82036 -1.06497 5.19351 0.28118 0.36587 0.20544 3.97467 -5.67480 -8.62935 0.30653 0.42764 0.07698 -2.25957 0.17878 -5.58577 -5.72639 2.90811 -4.16319 -0.66474 3.05035 -21.51722 3.04314 3.36208 19.21563 0.18795 -1.66992 -1.11941 -1.70169 -0.99554 4.85495 0.26285 0.34202 0.19205 3.71556 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 -0.001294 0.167874 -0.000782 0.000633 0.000396 -0.000026 0.002549 -0.000057 -0.036655 0.004637 0.002267 0.001821 0.000118 -0.276472 -0.019908 -0.019257 -0.163402 -0.010595 -0.017438 0.001370 -0.009325 -0.000135 -0.008720 -0.001208 -0.002287 0.000857 0.002544 -0.010620 -0.093201 0.000333 -0.001503 -0.006203 0.000882 -0.004451 -0.005446 0.077556 -0.001382 -0.000835 -0.004490 0.014446 0.158822 0.011696 0.023519 0.202777 0.007472 0.000067 0.000295 0.023705 0.000436 0.009209 0.000899 -0.002345 -0.001233 -0.000905 0.011914 -0.074673 0.000449 0.000870 0.005806 -0.000856 0.001903 0.005503 -0.040901 -0.003255 -0.001432 0.002669 -0.014564 0.117650 0.008211 -0.004262 -0.039375 0.003123 0.017371 -0.001665 -0.014380 -0.000301 -0.000489 0.000309 0.004631 0.000376 -0.001640 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 -0.012523 0.008888 -0.001288 -0.002251 -0.016980 0.000072 0.003473 -0.003154 -0.172087 0.001762 0.000408 0.002477 -0.017387 -0.024788 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3.90558 3.91818 3.91912 3.92556 3.93187 3.93662 3.95793 3.96123 3.97016 3.97587 3.98456 3.99571 4.00615 4.01481 4.03697 4.04706 4.05474 4.06023 4.06973 4.08367 4.09627 4.09978 4.11598 4.11690 4.12610 4.13099 4.15146 4.15674 4.17444 4.17963 4.19097 4.19779 4.20586 4.20881 4.22517 4.23310 4.24309 4.25148 4.25827 4.26225 4.26848 4.27992 4.28444 4.29704 4.30727 4.31237 4.32673 4.33165 4.34254 4.35068 4.36807 4.37027 4.38532 4.38782 4.39432 4.42149 4.43286 4.44974 4.46439 4.46902 4.48339 4.48752 4.51097 4.54031 4.55283 4.57441 4.58921 4.59514 4.60281 4.61642 4.62124 4.63501 4.63739 4.65786 4.67595 4.69677 4.71058 4.72093 4.73358 4.74309 4.75302 4.76592 4.77898 4.78613 4.79626 4.80142 4.83203 4.84874 4.87708 4.88926 4.89610 4.92798 4.93340 4.94074 4.95289 4.97575 4.98874 5.01239 5.02659 5.03805 5.05075 5.06595 5.07382 5.08346 5.09702 5.11071 5.11250 5.11989 5.12506 5.13280 5.13704 5.15437 5.18950 5.21072 5.21847 5.22667 5.24168 5.24841 5.27025 5.30212 5.33882 5.35929 5.37634 5.39302 5.40525 5.41566 5.44605 5.46215 5.46917 5.49214 5.50715 5.51470 5.52916 5.53863 5.56236 5.57843 5.59404 5.60878 5.62393 5.63507 5.66843 5.68322 5.70299 5.71560 5.76256 5.76852 5.79963 5.81441 5.84485 5.90321 5.90638 5.92394 5.93501 5.98413 5.98686 5.99782 6.41400 22.64530 22.98080 23.08037 23.15144 23.16690 23.42630 23.50094 23.58175 23.61623 23.65299 23.77084 23.78156 24.25220 1-A. 0.5805 -1.6128 0.6193 1.8226 -74.4307 -78.7401 -76.5983 1.8417 -3.0321 1.5655 2.1590 -2.1504 -0.0086 1.8417 -3.0321 1.5655 -7.2872 -8.4132 1.7894 4.4939 -6.3138 -3.5539 3.1049 -2.9155 2.8984 -3.5345 -2326.7896 -486.6499 -361.8243 -12.7497 -34.5852 11.1868 9.1878 1.4870 4.0300 -480.3010 -449.3498 -142.5476 -2.9235 -19.7585 7.2396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-503.4239957 S2=0.291929 S2-1=0. S2A=0.018003 RMSD=8.195e-09 Dipole=-0.2283919,0.6345378,0.2436602 Quadrupole=1.6051731,-1.5987685,-0.0064046,1.3692284,2.2543241,-1.1639467 PG=C01 [X(C13H14)] 0 -1.99336 1.149311 0.109751 0 -1.548591 -0.135623 -0.604003 0 -1.37389 1.383403 0.99193 0 -1.964744 2.015932 -0.563699 0 -2.03914 -1.351878 0.113672 0 -1.780818 -1.404881 1.183728 0 -1.833583 -2.289959 -0.409779 0 -1.376641 -0.166148 -1.679726 0 -3.254724 -0.639751 -0.29482 0 -3.432017 0.685644 0.410302 0 -3.689591 0.605787 1.481942 0 -4.188916 1.318876 -0.071256 0 -3.916843 -1.018069 -1.075808 0 0.454127 -0.103153 -0.247335 0 0.986513 -0.07612 1.205788 0 1.303505 1.084448 -0.765355 0 1.425373 -1.069217 -0.660573 0 1.912084 1.078397 0.680293 0 2.053423 -1.120567 0.759341 0 0.407496 -0.039929 2.138187 0 2.368688 0.038625 -1.209729 0 0.949994 1.978144 -1.296268 0 2.968993 0.042066 0.239744 0 2.127977 1.987656 1.250895 0 2.409341 -2.003033 1.306278 0 2.95996 0.021475 -2.134246 0 4.041004 0.117649 0.455367