Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 43 43 568 (5D, 7F) def2TZVPP 72 C1[X(C12H14)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;16;19;5;8;9;10;15;17;18;20;21;22;23;24;25;26/rA:26nC0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9387,-.0158,-.22;-1.6811,-1.1295,-.6;-1.4637,1.0632,.286;-3.06,-1.0313,-.382;-1.2381,-2.0313,-1.0361;-2.8218,1.2207,.5337;-3.6227,.1257,.1786;-3.7091,-1.8675,-.654;-3.2682,2.1223,.9627;-4.7042,.1756,.3331;1.0317,-.1426,-.4052;1.2772,-1.0583,.8173;2.8744,-.2382,-.4955;1.366,1.3545,-.2519;.7895,-.5667,-1.3847;2.8053,-1.1729,.6969;.9159,-.5787,1.7402;.7519,-2.0181,.7189;2.9026,1.2505,-.2413;3.292,-.614,-1.4366;.9705,1.9227,-1.1055;.9006,1.7643,.6604;3.143,-2.1904,.4553;3.3767,-.8239,1.5722;3.3727,1.5269,.7156;3.3916,1.8228,-1.041; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_756_G-TS-benzyne-fo_tight_redo_stableSP/Gau-73604.inp" -scrdir="/fast/scratch/foo/job_756_G-TS-benzyne-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 12 12 12 12 1 12 12 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 0 1 0 1 1 0 1 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 642 A 568 A 850 642 651.1528708936 26 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 -0.0180215492 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;16;19;5;8;9;10;15;17;18;20;21;22;23;24;25;26/rA:26nC0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9387,-.0158,-.22;-1.6811,-1.1295,-.6;-1.4637,1.0632,.286;-3.06,-1.0313,-.382;-1.2381,-2.0313,-1.0361;-2.8218,1.2207,.5337;-3.6227,.1257,.1786;-3.7091,-1.8675,-.654;-3.2682,2.1223,.9627;-4.7042,.1756,.3331;1.0317,-.1426,-.4052;1.2772,-1.0583,.8173;2.8744,-.2382,-.4955;1.366,1.3545,-.2519;.7895,-.5667,-1.3847;2.8053,-1.1729,.6969;.9159,-.5787,1.7402;.7518,-2.0181,.7189;2.9026,1.2505,-.2413;3.292,-.614,-1.4366;.9705,1.9227,-1.1055;.9006,1.7643,.6604;3.143,-2.1904,.4553;3.3767,-.8239,1.5722;3.3727,1.5269,.7156;3.3917,1.8228,-1.041; 0.000000 1.391427 0.000000 1.302210 2.374910 0.000000 2.357472 1.399553 2.716821 0.000000 2.194981 1.095191 3.372572 2.178790 0.000000 2.375550 2.847895 1.389480 2.442714 3.943079 0.000000 2.717172 2.439654 2.356213 1.403375 3.437178 1.402391 0.000000 3.360436 2.158805 3.809730 1.092942 2.505701 3.425646 2.161805 0.000000 3.375876 3.941483 2.199040 3.434578 5.036670 1.093625 2.174122 4.327371 0.000000 3.810679 3.422463 3.360098 2.161282 4.331094 2.162308 1.093535 2.477672 2.499520 0.000000 1.983142 2.893309 2.856355 4.187214 3.019496 4.194043 4.698586 5.051003 5.048759 5.791932 0.000000 2.659550 3.281078 3.506557 4.500104 3.272407 4.698602 5.081311 5.261471 5.549646 6.126506 1.547060 0.000000 3.829497 4.643039 4.596045 5.988282 4.518891 5.969494 6.542149 6.783986 6.740162 7.634942 1.847383 2.224154 0.000000 2.681498 3.946719 2.895132 5.029826 4.342831 4.263029 5.155897 6.024963 4.851902 6.211217 1.541602 2.640606 2.207081 0.000000 2.155622 2.652567 3.244174 4.005006 2.525412 4.462842 4.731908 4.739545 5.404225 5.803616 1.094551 2.308361 2.290350 2.303658 0.000000 4.024623 4.670325 4.836747 5.965471 4.482153 6.117310 6.578416 6.689209 6.915011 7.638298 2.328551 1.537124 1.516667 3.059391 2.960503 0.000000 2.756580 3.538975 3.236241 4.529524 3.802283 4.320221 4.851219 5.365056 5.040538 5.842434 2.192334 1.101041 2.991606 2.812179 3.127496 2.238626 0.000000 2.783694 2.906613 3.819761 4.088563 2.653355 4.826551 4.901532 4.669881 5.776089 5.893158 2.204483 1.098594 3.024596 3.562919 2.556080 2.220737 1.772474 0.000000 4.044678 5.177200 4.402046 6.385884 5.342983 5.776745 6.634885 7.321684 6.347327 7.703769 2.338334 3.015509 1.510519 1.540108 3.012474 2.600579 3.349552 4.028889 0.000000 4.442628 5.069244 5.328921 6.452517 4.763540 6.680400 7.139321 7.155384 7.502031 8.227650 2.528839 3.055605 1.096076 2.998009 2.503537 2.258558 3.967237 3.615292 2.248741 0.000000 2.861265 4.074615 2.932688 5.049243 4.529538 4.190693 5.096678 6.038894 4.720606 6.109317 2.181633 3.560597 2.943886 1.099100 2.511528 4.024735 3.789230 4.348172 2.220730 3.454550 0.000000 2.706821 4.077785 2.494408 4.958729 4.675345 3.764093 4.835114 6.013945 4.195111 5.834791 2.188356 2.851988 3.040029 1.103064 3.102985 3.500976 2.579953 3.785828 2.254969 3.971459 1.774383 0.000000 4.673874 5.050816 5.642355 6.365704 4.630741 6.871755 7.156543 6.948825 7.743396 8.196995 3.064548 2.212164 2.187918 4.027881 3.400151 1.098886 3.034519 2.411814 3.518922 2.467015 4.906436 4.550812 0.000000 4.742082 5.512956 5.352101 6.730003 5.436641 6.609118 7.199707 7.500207 7.294264 8.236141 3.142169 2.243305 2.206936 3.480740 3.937414 1.101967 2.478632 3.007284 2.795906 3.017291 4.528127 3.696116 1.780243 0.000000 4.673620 5.858969 4.877536 7.009170 6.081774 6.204733 7.154545 7.971758 6.672114 8.197997 3.085969 3.329315 2.197775 2.234329 3.932830 2.758825 3.393960 4.408578 1.101352 3.036708 3.040319 2.484024 3.733391 2.502015 0.000000 4.775596 5.885868 5.090452 7.085522 6.024038 6.438149 7.319111 8.011812 6.961192 8.375172 3.136296 4.028029 2.193849 2.223763 3.549560 3.512655 4.430764 4.981854 1.098249 2.470764 2.424064 3.017147 4.290262 3.719462 1.781414 0.000000 C12H14 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;16;19;5;8;9;10;15;17;18;20;21;22;23;24;25;26/rA:26nC0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9387,-.0158,-.22;-1.6811,-1.1295,-.6;-1.4637,1.0632,.286;-3.06,-1.0313,-.382;-1.2381,-2.0313,-1.0361;-2.8218,1.2207,.5337;-3.6227,.1257,.1786;-3.7091,-1.8675,-.654;-3.2682,2.1223,.9627;-4.7042,.1756,.3331;1.0317,-.1426,-.4052;1.2772,-1.0583,.8173;2.8744,-.2382,-.4955;1.366,1.3545,-.2519;.7895,-.5667,-1.3847;2.8053,-1.1729,.6969;.9159,-.5787,1.7402;.7518,-2.0181,.7189;2.9026,1.2505,-.2413;3.292,-.614,-1.4366;.9705,1.9227,-1.1055;.9006,1.7643,.6604;3.143,-2.1904,.4553;3.3767,-.8239,1.5722;3.3727,1.5269,.7156;3.3917,1.8228,-1.041; 2.3550141 0.5375613 0.4771407 -10.31369 -10.31266 -10.29488 -10.29301 -10.29134 -10.29016 -10.28934 -10.28787 -10.28501 -10.28379 -10.28325 -10.27090 -0.97153 -0.94857 -0.85934 -0.83925 -0.83111 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0.85221 0.86368 0.86892 0.87895 0.89804 0.90339 0.91241 0.92133 0.92277 0.94626 0.95540 0.96478 0.97526 0.98184 0.99501 1.00403 1.00832 1.01488 1.03269 1.04228 1.05874 1.06718 1.07175 1.08496 1.09217 1.09774 1.10778 1.11313 1.12484 1.13091 1.13954 1.14441 1.14909 1.16108 1.16698 1.17160 1.19006 1.19483 1.19911 1.21014 1.21159 1.22082 1.24164 1.24859 1.26173 1.27939 1.29143 1.29910 1.30571 1.31810 1.32969 1.33567 1.34034 1.35185 1.35782 1.36103 1.37371 1.39281 1.39629 1.40262 1.40694 1.41868 1.42499 1.43003 1.44944 1.45445 1.45647 1.46887 1.48172 1.48391 1.49635 1.51023 1.51374 1.51858 1.53051 1.54200 1.54754 1.56712 1.56942 1.57226 1.57933 1.58805 1.59391 1.60284 1.60959 1.61806 1.63401 1.65400 1.65817 1.66667 1.67419 1.68788 1.69743 1.71732 1.73288 1.73991 1.74706 1.76257 1.77812 1.79712 1.80522 1.81059 1.81357 1.83027 1.84342 1.86485 1.87970 1.89650 1.90192 1.92196 1.92366 1.95479 1.97172 1.98067 2.02373 2.04812 2.04973 2.06273 2.08421 2.10905 2.12974 2.16359 2.16751 2.20654 2.21334 2.23989 2.26003 2.33110 2.36084 2.36975 2.38572 2.40041 2.43067 2.43800 2.45522 2.46269 2.47079 2.49758 2.51235 2.52953 2.54382 2.56245 2.57728 2.58091 2.60827 2.63759 2.65697 2.67427 2.67589 2.67791 2.68423 2.71997 2.72275 2.73109 2.73840 2.76035 2.76790 2.78333 2.79289 2.79610 2.79921 2.81091 2.82945 2.83078 2.84928 2.86885 2.88028 2.88248 2.88373 2.89721 2.91064 2.91327 2.91387 2.92609 2.94031 2.95630 2.97672 2.98955 2.99603 3.01311 3.01681 3.02823 3.04578 3.05667 3.05926 3.09451 3.10387 3.10497 3.11814 3.12468 3.13201 3.13673 3.14022 3.14779 3.15601 3.17840 3.18778 3.20741 3.21022 3.21626 3.22198 3.23676 3.24267 3.24431 3.26043 3.26287 3.27320 3.27725 3.28144 3.29379 3.29456 3.30650 3.31409 3.32469 3.33911 3.34192 3.35134 3.36305 3.36877 3.38171 3.40354 3.40747 3.41742 3.42607 3.43395 3.44431 3.45234 3.46183 3.47652 3.48220 3.48651 3.49279 3.50516 3.51613 3.53279 3.54614 3.54944 3.56364 3.57073 3.57785 3.58263 3.59257 3.60570 3.61455 3.62492 3.63127 3.64020 3.64592 3.66559 3.67665 3.68710 3.69259 3.70279 3.71901 3.73547 3.73839 3.75299 3.76605 3.76818 3.77795 3.78247 3.79573 3.80470 3.83297 3.83824 3.84169 3.85199 3.86133 3.87208 3.87660 3.89021 3.89627 3.91131 3.92048 3.93037 3.93590 3.94257 3.94755 3.95622 3.96600 3.97067 3.99898 4.00616 4.01899 4.03073 4.03605 4.03955 4.07162 4.07963 4.08719 4.09920 4.10969 4.12153 4.12576 4.13433 4.15190 4.16632 4.17078 4.19104 4.19844 4.22320 4.23172 4.24803 4.25669 4.26968 4.27427 4.28518 4.29118 4.30376 4.31802 4.32838 4.33370 4.33903 4.34735 4.35753 4.36097 4.36900 4.38618 4.39514 4.40117 4.40528 4.41434 4.42017 4.43038 4.44741 4.45765 4.46375 4.47846 4.48566 4.50206 4.52517 4.52922 4.53939 4.56215 4.56809 4.57868 4.60619 4.62444 4.63750 4.65092 4.66371 4.67851 4.71436 4.72410 4.73781 4.74147 4.74921 4.76591 4.77627 4.79165 4.79993 4.81481 4.82247 4.82939 4.83636 4.85995 4.87922 4.88981 4.91015 4.91859 4.94278 4.95386 4.95697 4.99103 4.99611 5.00657 5.03407 5.04085 5.04777 5.06297 5.08379 5.10048 5.11123 5.12571 5.16093 5.18820 5.19540 5.20327 5.21340 5.23076 5.24171 5.25925 5.29759 5.32254 5.33384 5.34027 5.35617 5.36203 5.37053 5.38068 5.42836 5.43266 5.45505 5.48718 5.49772 5.52141 5.52624 5.58390 5.59152 5.61782 5.64585 5.65711 5.66613 5.69161 5.71142 5.73196 5.74748 5.79603 5.80025 5.83677 5.85933 5.86864 5.93645 5.98239 6.01731 6.04303 6.07190 6.57512 22.44443 23.00967 23.05365 23.19532 23.22080 23.25977 23.35504 23.55111 23.57486 23.67679 23.72476 23.93410 -10.31810 -10.31214 -10.29380 -10.29376 -10.29135 -10.29009 -10.28976 -10.28940 -10.28750 -10.28414 -10.28271 -10.26339 -0.97680 -0.94734 -0.86064 -0.84074 -0.82659 -0.79578 -0.72012 -0.70861 -0.68539 -0.65985 -0.61149 -0.60356 -0.58126 -0.54813 -0.54267 -0.52426 -0.52154 -0.50572 -0.48923 -0.46606 -0.45803 -0.45455 -0.44179 -0.43990 -0.43193 -0.40274 -0.38817 -0.35073 -0.32234 -0.31804 -0.25473 -0.00252 0.05955 0.08491 0.10108 0.12560 0.13017 0.13567 0.14427 0.15571 0.16569 0.17084 0.17606 0.18071 0.18590 0.19306 0.21168 0.21504 0.22537 0.23091 0.23746 0.25504 0.25850 0.26563 0.27386 0.27795 0.28514 0.29195 0.29732 0.29981 0.30595 0.31307 0.32134 0.32765 0.33753 0.34802 0.35494 0.36085 0.37034 0.38041 0.38518 0.39537 0.40316 0.41144 0.41873 0.42562 0.43580 0.43747 0.44449 0.45681 0.46173 0.46861 0.47687 0.48398 0.48778 0.49393 0.49616 0.49937 0.50658 0.50787 0.50956 0.51765 0.51956 0.52873 0.53365 0.53698 0.54023 0.54524 0.55570 0.55662 0.56630 0.57748 0.58296 0.58967 0.60114 0.60885 0.61051 0.64088 0.64709 0.66688 0.67224 0.69629 0.71420 0.73659 0.73907 0.74825 0.75456 0.75682 0.76921 0.77579 0.78409 0.80148 0.81782 0.83123 0.83253 0.84158 0.85201 0.86321 0.86895 0.87831 0.89767 0.90355 0.91239 0.92220 0.92307 0.94672 0.95706 0.96468 0.97541 0.98034 0.99437 1.00349 1.00802 1.01373 1.03225 1.04197 1.05807 1.06743 1.07177 1.08370 1.09283 1.09914 1.10787 1.11331 1.12396 1.13111 1.13952 1.14410 1.14989 1.16201 1.16713 1.17129 1.18943 1.19478 1.19852 1.21048 1.21175 1.21930 1.24210 1.24783 1.26181 1.27847 1.29096 1.29970 1.30637 1.31840 1.33198 1.33546 1.34132 1.35246 1.35865 1.36072 1.37496 1.39264 1.39499 1.40166 1.40751 1.41917 1.42566 1.42968 1.45039 1.45465 1.45682 1.46896 1.48158 1.48432 1.49597 1.51046 1.51296 1.51841 1.53020 1.54158 1.54841 1.56766 1.56886 1.57247 1.57938 1.58690 1.59352 1.60243 1.60955 1.62078 1.63436 1.65043 1.65689 1.66862 1.67603 1.68830 1.69826 1.71687 1.73222 1.74017 1.74821 1.76263 1.77830 1.79542 1.80419 1.80877 1.81405 1.83294 1.84248 1.86463 1.88156 1.89616 1.90519 1.92003 1.92198 1.95460 1.97057 1.98057 2.02552 2.04850 2.04906 2.06287 2.08441 2.10895 2.13057 2.16508 2.16895 2.20422 2.21290 2.23716 2.25780 2.33070 2.36126 2.36752 2.38677 2.40106 2.43104 2.43669 2.45479 2.46166 2.47134 2.49865 2.51365 2.52969 2.54452 2.56191 2.57542 2.58186 2.60713 2.63805 2.65623 2.67433 2.67671 2.67808 2.68506 2.71897 2.72285 2.72931 2.73653 2.76138 2.76726 2.78262 2.79201 2.79552 2.79809 2.81060 2.82911 2.83030 2.84835 2.86916 2.88030 2.88082 2.88598 2.89817 2.91089 2.91383 2.91484 2.92531 2.93892 2.95619 2.97687 2.98904 2.99541 3.01163 3.01671 3.02802 3.04499 3.05614 3.05834 3.09365 3.10450 3.10491 3.11864 3.12656 3.13203 3.13739 3.13994 3.14582 3.15630 3.17792 3.18894 3.20752 3.21072 3.21531 3.22414 3.23568 3.24135 3.24410 3.25916 3.26181 3.27437 3.27806 3.28406 3.29371 3.29650 3.30916 3.31416 3.32459 3.33988 3.34134 3.35147 3.36198 3.37001 3.37984 3.40342 3.40717 3.41840 3.42600 3.43409 3.44547 3.45275 3.46207 3.47709 3.48259 3.48648 3.49664 3.50481 3.51672 3.53557 3.54735 3.55116 3.56221 3.57113 3.57853 3.58194 3.59169 3.60531 3.61345 3.62348 3.63163 3.64058 3.64669 3.66489 3.67633 3.68621 3.69404 3.70453 3.71894 3.73646 3.73852 3.75503 3.76797 3.76957 3.77849 3.78190 3.79461 3.80411 3.83266 3.83718 3.84145 3.85142 3.86098 3.87241 3.87654 3.88986 3.89590 3.91163 3.92065 3.93031 3.93650 3.94189 3.94752 3.95551 3.96530 3.96950 3.99799 4.00496 4.01793 4.02794 4.03552 4.03846 4.07101 4.07954 4.08531 4.09929 4.10982 4.12133 4.12483 4.13529 4.15151 4.16531 4.16950 4.19115 4.19726 4.22259 4.23151 4.24714 4.25653 4.26972 4.27390 4.28593 4.29088 4.30344 4.31757 4.32787 4.33382 4.33968 4.34789 4.35779 4.36008 4.36883 4.38642 4.39463 4.40112 4.40562 4.41411 4.42032 4.43032 4.44806 4.45803 4.46253 4.47881 4.48661 4.50185 4.52572 4.52852 4.54037 4.56113 4.56739 4.57885 4.60557 4.62329 4.63628 4.65068 4.66357 4.67808 4.71522 4.72340 4.73767 4.74159 4.74904 4.76689 4.77508 4.79167 4.79925 4.81417 4.82128 4.82803 4.83535 4.85986 4.87888 4.89172 4.91413 4.91772 4.94188 4.95278 4.95635 4.99014 4.99604 5.00695 5.03291 5.03955 5.04589 5.06116 5.08307 5.09960 5.11123 5.12639 5.16128 5.18734 5.19428 5.20292 5.21256 5.23004 5.24065 5.25797 5.29680 5.32194 5.33291 5.34095 5.35621 5.36255 5.37083 5.38042 5.42844 5.43317 5.45500 5.48837 5.49508 5.52070 5.52721 5.58343 5.59077 5.61848 5.64474 5.65659 5.66581 5.69289 5.71157 5.73237 5.74724 5.79507 5.79914 5.83579 5.85820 5.86856 5.93850 5.98188 6.01672 6.04443 6.07287 6.57661 22.44845 23.01221 23.05001 23.19463 23.22056 23.26048 23.35493 23.55075 23.57307 23.67763 23.72393 23.93448 1-A. 2.0789 -1.1823 -0.5370 2.4511 -67.5619 -71.1856 -73.5880 0.6974 -1.3045 1.8980 3.2166 -0.4071 -2.8095 0.6974 -1.3045 1.8980 -8.7997 -8.4729 -1.7176 1.2249 -1.2667 1.9022 13.2766 0.2042 -2.9300 -5.6232 -2462.6258 -570.8276 -237.4365 3.6035 -24.3904 0.3759 8.1240 -3.6977 -0.6451 -502.2716 -478.0894 -133.4953 21.4563 -4.1858 1.9834 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= 638 638 638 638 638 MxSgAt= 26 MxSgA2= 26. 1 open 1 0 1 -465.303537172423 -465.381885201695 -0.078348029272 -465.467152230821 -0.085267029126 -465.474958888534 -0.007806657713 -465.476664197893 -0.001705309360 -465.477700601929 -0.001036404036 -465.478282846590 -0.000582244661 -465.478559676199 -0.000276829609 -465.478702035306 -0.000142359107 -465.478765827536 -0.000063792230 -465.478792514722 -0.000026687186 -465.478803116075 -0.000010601354 -465.478806988629 -0.000003872554 -465.478808345663 -0.000001357034 -465.478807289275 0.000001056389 -465.478805075920 0.000002213354 -465.478801695915 0.000003380005 -465.478734468626 0.000067227289 -465.478746975837 -0.000012507211 -465.478747028272 -0.000000052434 -465.478747033524 -0.000000005253 -465.478747037498 -0.000000003974 -465.478747040558 -0.000000003061 -465.478747044221 -0.000000003663 -465.478747046602 -0.000000002381 -465.478747047483 -0.000000000881 -465.478747047752 -0.000000000268 -465.478747047900 -0.000000000149 -465.478747048004 -0.000000000104 -465.478747048061 -0.000000000057 -465.478747048068 -0.000000000007 -465.478747048 31 0.4058 4.627037704413e+02 -2.381062152062e+03 8.017447852287e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423637818 LenY= 64423225012 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. 0.4058 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 C C C C H C C H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 -0.10577 0.03706 0.23058 -0.01546 -0.00233 0.01066 0.02293 0.00035 0.00244 0.00228 -0.03017 -0.04919 -0.09300 -0.05912 -0.01737 0.01629 0.00026 0.00003 0.01398 0.00371 0.00027 -0.00004 -0.00037 -0.00326 -0.00280 -0.00048 -59.45405 20.83293 129.60988 -8.69220 -5.20124 5.99053 12.89074 0.77161 5.44731 5.09724 -16.95882 -27.64755 -52.27242 -33.22851 -38.81435 9.15806 0.57514 0.06746 7.85982 8.28446 0.60353 -0.09142 -0.83482 -7.29391 -6.26127 -1.06347 -21.21469 7.43371 46.24803 -3.10159 -1.85593 2.13757 4.59974 0.27533 1.94373 1.81882 -6.05133 -9.86533 -18.65210 -11.85676 -13.84993 3.26782 0.20522 0.02407 2.80458 2.95610 0.21535 -0.03262 -0.29788 -2.60265 -2.23418 -0.37947 -19.83174 6.94912 43.23320 -2.89941 -1.73495 1.99822 4.29989 0.25738 1.81703 1.70026 -5.65686 -9.22223 -17.43620 -11.08384 -12.94707 3.05480 0.19184 0.02250 2.62175 2.76340 0.20132 -0.03049 -0.27847 -2.43298 -2.08854 -0.35474 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 -0.291254 -0.019528 0.060596 0.006573 -0.001598 0.075653 -0.014327 -0.000259 0.009458 0.004943 0.127288 -0.005599 -0.438612 0.002322 -0.002008 0.004288 0.000568 -0.000071 0.003136 -0.003451 0.003309 0.013852 0.002685 0.002864 0.003682 0.003203 0.207189 0.006282 0.122243 0.017722 0.001447 -0.015532 0.008563 0.000423 -0.004289 -0.002613 -0.064162 0.008172 0.231498 -0.021458 -0.000660 -0.000094 0.003509 -0.000861 -0.003907 0.021601 -0.005522 -0.008852 -0.003397 0.001834 -0.003922 -0.006157 0.084065 0.013246 -0.182839 -0.024295 0.000151 -0.060121 0.005764 -0.000164 -0.005170 -0.002330 -0.063126 -0.002573 0.207114 0.019136 0.002669 -0.004194 -0.004077 0.000932 0.000772 -0.018151 0.002212 -0.005001 0.000712 -0.004698 0.000241 0.002954 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 0.041807 0.017439 0.424031 0.003790 -0.005077 0.018858 0.025239 -0.001632 -0.005250 0.000765 -0.034429 -0.013616 -0.022138 0.012915 -0.001623 0.002112 -0.002609 -0.003061 -0.007621 0.005041 0.003327 0.003688 0.000446 0.000051 -0.001733 -0.002126 0.071093 0.012312 0.146795 -0.000854 -0.001792 -0.013390 0.011649 -0.000714 -0.004313 -0.000607 -0.053641 0.017832 -0.131649 -0.007942 -0.000586 -0.004325 0.003307 0.001136 -0.001959 0.010505 -0.005173 0.000836 -0.001014 -0.001273 -0.000602 -0.000568 0.048388 -0.007115 0.094095 0.020684 0.001466 0.020267 -0.006601 0.000445 0.001496 -0.000381 0.007226 0.016467 -0.003402 0.007384 0.003442 0.003288 -0.001887 0.001063 -0.001588 -0.017952 0.001231 -0.001834 0.004545 0.002555 -0.003706 0.001532 0.9832 -0.0639 -0.1711 0.135 -0.377 0.9163 0.1231 0.924 0.3621 -0.3063 0.0746 0.2317 -41.109 10.014 31.094 -14.669 3.573 11.095 -13.712 3.34 10.372 1 C 13 0.8509 -0.4345 -0.2953 0.5086 0.8221 0.2558 0.1316 -0.3679 0.9205 -0.0327 0.0149 0.0178 -4.389 1.994 2.395 -1.566 0.711 0.855 -1.464 0.665 0.799 2 C 13 0.7359 -0.6012 -0.3115 0.0856 -0.3738 0.9236 0.6717 0.7063 0.2236 -0.348 -0.2073 0.5553 -46.697 -27.82 74.518 -16.663 -9.927 26.59 -15.577 -9.28 24.856 3 C 13 0.0566 -0.3813 0.9227 0.986 -0.1239 -0.1116 0.1569 0.9161 0.3689 -0.0329 0.0062 0.0267 -4.414 0.831 3.583 -1.575 0.297 1.279 -1.472 0.277 1.195 4 C 13 0.811 0.5748 0.1092 0.1237 -0.3509 0.9282 -0.5719 0.7392 0.3556 -0.0054 -6.0E-4 0.0061 -2.901 -0.343 3.244 -1.035 -0.122 1.158 -0.968 -0.114 1.082 5 H 1 0.1331 -0.3824 0.9143 -0.138 0.9064 0.3992 0.9815 0.1793 -0.0678 -0.0705 -0.0095 0.08 -9.467 -1.272 10.739 -3.378 -0.454 3.832 -3.158 -0.424 3.582 6 C 13 0.8008 -0.5114 -0.3118 0.2353 -0.2101 0.9489 0.5508 0.8332 0.048 -0.035 0.0101 0.0249 -4.694 1.357 3.337 -1.675 0.484 1.191 -1.566 0.453 1.113 7 C 13 0.7889 0.5788 0.2066 0.051 -0.3966 0.9166 -0.6124 0.7125 0.3424 -0.0016 -4.0E-4 0.002 -0.877 -0.211 1.088 -0.313 -0.075 0.388 -0.292 -0.07 0.363 8 H 1 0.1991 -0.19 0.9614 0.3463 0.9314 0.1123 0.9167 -0.3106 -0.2512 -0.0064 -0.0061 0.0124 -3.393 -3.234 6.626 -1.211 -1.154 2.364 -1.132 -1.079 2.21 9 H 1 -0.0416 0.8465 0.5308 0.1278 -0.5224 0.8431 0.9909 0.1029 -0.0865 -0.0029 -0.0022 0.0051 -1.542 -1.167 2.708 -0.55 -0.416 0.966 -0.514 -0.389 0.903 10 H 1 0.2814 0.2186 0.9344 0.0988 0.9619 -0.2548 0.9545 -0.164 -0.2491 -0.0776 -0.0696 0.1472 -10.412 -9.341 19.753 -3.715 -3.333 7.048 -3.473 -3.116 6.589 11 C 13 0.6344 0.4593 -0.6218 0.7714 -0.3256 0.5467 -0.0486 0.8265 0.5608 -0.0329 0.0128 0.0201 -4.419 1.715 2.704 -1.577 0.612 0.965 -1.474 0.572 0.902 12 C 13 0.9808 0.0321 0.1922 0.083 0.8238 -0.5608 -0.1764 0.566 0.8053 -0.4651 0.2316 0.2336 -62.417 31.076 31.341 -22.272 11.089 11.183 -20.82 10.366 10.454 13 C 13 -0.4147 0.8869 -0.2036 0.8468 0.4581 0.2704 -0.3331 0.0603 0.941 -0.0292 0.0068 0.0224 -3.917 0.909 3.009 -1.398 0.324 1.074 -1.307 0.303 1.004 14 C 13 0.602 0.7229 -0.3392 0.7752 -0.4271 0.4655 -0.1916 0.5432 0.8175 -0.0036 -0.0015 0.0051 -1.935 -0.782 2.717 -0.691 -0.279 0.97 -0.646 -0.261 0.906 15 H 1 0.3667 -0.443 0.8181 0.0453 0.8868 0.4599 0.9293 0.1315 -0.3452 -0.0079 0.0017 0.0062 -1.062 0.231 0.831 -0.379 0.082 0.297 -0.354 0.077 0.277 16 C 13 -0.4399 0.0582 0.8962 0.7099 0.6337 0.3074 -0.55 0.7714 -0.3201 -0.0058 -3.0E-4 0.0062 -3.107 -0.176 3.283 -1.109 -0.063 1.171 -1.036 -0.059 1.095 17 H 1 0.6354 0.7125 -0.2977 0.1077 0.3 0.9478 0.7646 -0.6343 0.1139 -0.004 0.0014 0.0026 -2.153 0.746 1.407 -0.768 0.266 0.502 -0.718 0.249 0.469 18 H 1 0.5331 0.814 0.2308 -0.0285 -0.2554 0.9664 0.8456 -0.5218 -0.113 -0.0093 0.0012 0.0081 -1.255 0.168 1.087 -0.448 0.06 0.388 -0.418 0.056 0.363 19 C 13 -0.3995 0.3351 0.8533 0.9162 0.1138 0.3842 0.0316 0.9353 -0.3525 -0.0301 0.0016 0.0285 -16.07 0.844 15.227 -5.734 0.301 5.433 -5.36 0.281 5.079 20 H 1 -0.4131 0.851 -0.3244 0.4985 0.5094 0.7014 0.7621 0.128 -0.6347 -0.0076 -6.0E-4 0.0082 -4.058 -0.304 4.362 -1.448 -0.108 1.557 -1.354 -0.101 1.455 21 H 1 -0.154 0.923 0.3526 0.0285 -0.3525 0.9354 0.9877 0.1541 0.0279 -0.0102 -0.0043 0.0145 -5.425 -2.286 7.711 -1.936 -0.816 2.751 -1.81 -0.762 2.572 22 H 1 -0.1014 0.8325 -0.5446 0.8844 0.3261 0.334 -0.4557 0.4478 0.7693 -0.0064 0.0025 0.004 -3.428 1.316 2.112 -1.223 0.47 0.753 -1.143 0.439 0.704 23 H 1 0.1404 -0.3168 0.938 0.5392 0.819 0.1959 0.8304 -0.4783 -0.2859 -0.0058 0.0025 0.0033 -3.069 1.323 1.746 -1.095 0.472 0.623 -1.024 0.441 0.583 24 H 1 0.1758 0.8532 0.4911 -0.2014 -0.4572 0.8663 0.9636 -0.2512 0.0915 -0.0064 0.0023 0.0041 -3.422 1.247 2.175 -1.221 0.445 0.776 -1.141 0.416 0.725 25 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 C C C C H C C H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 -0.10577 0.03706 0.23058 -0.01546 -0.00233 0.01066 0.02293 0.00035 0.00244 0.00228 -0.03017 -0.04919 -0.09300 -0.05912 -0.01737 0.01629 0.00026 0.00003 0.01398 0.00371 0.00027 -0.00004 -0.00037 -0.00326 -0.00280 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5.23004 5.24065 5.25797 5.29680 5.32194 5.33291 5.34095 5.35621 5.36255 5.37083 5.38042 5.42844 5.43317 5.45500 5.48837 5.49508 5.52070 5.52721 5.58343 5.59077 5.61848 5.64474 5.65659 5.66581 5.69289 5.71157 5.73237 5.74724 5.79507 5.79914 5.83579 5.85820 5.86856 5.93850 5.98188 6.01672 6.04443 6.07287 6.57661 22.44845 23.01221 23.05001 23.19463 23.22056 23.26048 23.35493 23.55075 23.57307 23.67763 23.72393 23.93448 1-A. 2.0789 -1.1823 -0.5370 2.4511 -67.5619 -71.1856 -73.5880 0.6974 -1.3045 1.8980 3.2166 -0.4071 -2.8095 0.6974 -1.3045 1.8980 -8.7997 -8.4729 -1.7176 1.2249 -1.2667 1.9022 13.2766 0.2042 -2.9300 -5.6232 -2462.6258 -570.8276 -237.4365 3.6035 -24.3904 0.3759 8.1240 -3.6977 -0.6451 -502.2716 -478.0894 -133.4953 21.4563 -4.1858 1.9834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-465.478747 S2=0.405779 S2-1=0. S2A=0.035426 RMSD=4.920e-09 Dipole=0.8178996,-0.4651508,-0.2112604 Quadrupole=2.3914811,-0.3026881,-2.0887931,0.5185216,-0.9699008,1.4111249 PG=C01 [X(C12H14)] 0 -0.938689 -0.015759 -0.219986 0 -1.681071 -1.129534 -0.600044 0 -1.463736 1.063164 0.285981 0 -3.060038 -1.031293 -0.38199 0 -1.238131 -2.031266 -1.03608 0 -2.82184 1.220716 0.533744 0 -3.622749 0.125688 0.178556 0 -3.709109 -1.867498 -0.654001 0 -3.268231 2.122265 0.96265 0 -4.704154 0.175623 0.333117 0 1.031708 -0.142566 -0.405207 0 1.277236 -1.058328 0.817286 0 2.874406 -0.238187 -0.495451 0 1.366037 1.354515 -0.251875 0 0.78947 -0.566691 -1.384738 0 2.805347 -1.172946 0.696914 0 0.915913 -0.578737 1.740178 0 0.751846 -2.018121 0.718944 0 2.902595 1.250535 -0.241325 0 3.292023 -0.614011 -1.436586 0 0.970505 1.922696 -1.105541 0 0.900638 1.764329 0.660379 0 3.143006 -2.190364 0.455257 0 3.37666 -0.823945 1.572203 0 3.372668 1.526853 0.715574 0 3.391651 1.82284 -1.040976