Gaussian 16 21-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 33 33 447 (5D, 7F) def2TZVPP 57 C1[X(C9H12)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 108.0963 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;5;8;9;10;11;12;16;17;18;19;20;21/rA:21nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0609,-.1886,-.0025;-.8185,-1.2885,.0492;-.5413,1.0812,.0835;-2.3148,-1.0617,.2358;-.4257,-2.312,.0524;-1.8212,1.4414,.0097;-2.8036,.3021,-.2802;-2.8873,-1.8668,-.2503;-2.5296,-1.1474,1.3197;-2.1951,2.4691,.0632;-2.9509,.2536,-1.3771;-3.7921,.5263,.1497;1.8858,-.5068,-.253;2.5291,.6947,.3664;3.6441,-.0917,-.147;1.8566,-1.4517,.2918;1.7698,-.5568,-1.3366;2.3995,.7574,1.4523;2.2587,1.6325,-.1349;4.2244,-.7323,.5201;4.0789,.1358,-1.1218; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_844_B-TS-cyclohexatriene-fo_tight_redo_stableSP/Gau-88695.inp" -scrdir="/fast/scratch/foo/job_844_B-TS-cyclohexatriene-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 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 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 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 504 A 447 A 663 504 405.0262914943 21 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 -0.0115147152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;5;8;9;10;11;12;16;17;18;19;20;21/rA:21nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0609,-.1886,-.0025;-.8185,-1.2885,.0492;-.5413,1.0812,.0835;-2.3148,-1.0617,.2358;-.4257,-2.312,.0524;-1.8212,1.4414,.0097;-2.8036,.3021,-.2802;-2.8873,-1.8668,-.2503;-2.5296,-1.1474,1.3197;-2.1951,2.4691,.0632;-2.9509,.2536,-1.3771;-3.7921,.5263,.1497;1.8858,-.5068,-.253;2.5291,.6947,.3664;3.6441,-.0917,-.147;1.8566,-1.4517,.2918;1.7698,-.5568,-1.3366;2.3995,.7574,1.4523;2.2587,1.6325,-.1349;4.2244,-.7323,.5201;4.0789,.1358,-1.1218; 0.000000 1.336549 0.000000 1.360416 2.386141 0.000000 2.428854 1.524904 2.785819 0.000000 2.155198 1.096278 3.395351 2.272809 0.000000 2.399114 2.908502 1.331632 2.561324 4.004652 0.000000 2.800049 2.565027 2.420132 1.537936 3.549471 1.531979 0.000000 3.296387 2.168893 3.782315 1.100990 2.519757 3.485449 2.170786 0.000000 2.960094 2.135883 3.232401 1.108257 2.718223 2.986621 2.176178 1.763590 0.000000 3.409241 4.001900 2.159114 3.537081 5.098061 1.094957 2.276811 4.402010 3.843159 0.000000 3.230650 2.993268 2.936727 2.176238 3.873282 2.147146 1.107835 2.402029 3.068015 2.748508 0.000000 3.802166 3.485161 3.298505 2.170643 4.404361 2.177520 1.101029 2.589561 2.400857 2.516422 1.764401 0.000000 1.988287 2.831098 2.919855 4.265154 2.948693 4.195908 4.758649 4.962987 4.730645 5.060581 5.023422 5.785116 0.000000 2.761211 3.903832 3.107502 5.154172 4.227274 4.428243 5.386014 6.023172 5.467422 5.055517 5.767514 6.327145 1.497058 0.000000 3.709053 4.624429 4.352732 6.049476 4.640355 5.678370 6.461041 6.769079 6.432770 6.379508 6.717582 7.467739 1.809793 1.457839 0.000000 2.314869 2.691003 3.494115 4.189996 2.450812 4.687793 5.012009 4.792771 4.515336 5.642802 5.367024 5.986716 1.091015 2.250505 2.288483 0.000000 2.294934 3.025726 3.168759 4.405854 3.135328 4.324398 4.771753 4.958271 5.088184 5.180389 4.789921 5.858094 1.090956 2.245665 2.268116 1.860051 0.000000 3.010779 4.063193 3.259847 5.197468 4.400301 4.512519 5.502752 6.142887 5.286027 5.096047 6.073343 6.331354 2.184029 1.095378 2.197204 2.553710 3.146649 0.000000 2.952069 4.246826 2.862110 5.321059 4.775013 4.086909 5.236183 6.224139 5.724697 4.536033 5.530309 6.157695 2.174832 1.097225 2.211872 3.139438 2.544874 1.817927 0.000000 4.351081 5.095208 5.117700 6.553638 4.933286 6.444667 7.148573 7.242643 6.813805 7.187993 7.487004 8.123122 2.473370 2.221258 1.091844 2.485120 3.082664 2.533433 3.144081 0.000000 4.300697 5.233001 4.867554 6.645078 5.259470 6.147851 6.935760 7.300528 7.161019 6.797974 7.035438 7.982644 2.444956 2.220166 1.091301 3.075167 2.420304 3.135705 2.554896 1.862878 0.000000 C9H12 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;5;8;9;10;11;12;16;17;18;19;20;21/rA:21nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0609,-.1886,.0025;.8185,-1.2885,-.0492;.5413,1.0812,-.0835;2.3148,-1.0617,-.2358;.4257,-2.312,-.0524;1.8212,1.4414,-.0097;2.8036,.3021,.2802;2.8873,-1.8668,.2503;2.5296,-1.1474,-1.3197;2.1951,2.4691,-.0632;2.9509,.2536,1.3771;3.7921,.5263,-.1497;-1.8858,-.5068,.253;-2.5291,.6947,-.3664;-3.6441,-.0917,.147;-1.8566,-1.4517,-.2918;-1.7698,-.5568,1.3366;-2.3995,.7574,-1.4523;-2.2587,1.6325,.1349;-4.2244,-.7323,-.5201;-4.0789,.1358,1.1218; 4.2281143 0.8451947 0.7323267 -10.31871 -10.31225 -10.30253 -10.29446 -10.28675 -10.28504 -10.28205 -10.28172 -10.26187 -0.95187 -0.93104 -0.83275 -0.82078 -0.73436 -0.70439 -0.68061 -0.67319 -0.59549 -0.56581 -0.54862 -0.53518 -0.51425 -0.50408 -0.48453 -0.45612 -0.45057 -0.44735 -0.44397 -0.42140 -0.38841 -0.37658 -0.27682 -0.24376 -0.00223 0.04522 0.11094 0.12636 0.13731 0.13952 0.15868 0.16301 0.16853 0.17004 0.19157 0.19801 0.20145 0.21235 0.22383 0.22901 0.24216 0.24505 0.25343 0.27080 0.28227 0.28714 0.29501 0.30029 0.31269 0.31659 0.31846 0.33767 0.33924 0.34720 0.35959 0.36760 0.37788 0.39499 0.39604 0.42370 0.43304 0.44352 0.44737 0.46032 0.46696 0.47472 0.48455 0.48693 0.49459 0.49996 0.50342 0.51017 0.51558 0.52024 0.52481 0.53181 0.53588 0.54475 0.55342 0.56385 0.56543 0.57705 0.58941 0.59419 0.62062 0.62897 0.65345 0.66996 0.67974 0.68236 0.68667 0.72778 0.72988 0.74604 0.75866 0.78551 0.79982 0.81578 0.82868 0.84513 0.84862 0.86260 0.87080 0.88561 0.90063 0.92423 0.94380 0.95743 0.97270 0.97803 0.98998 1.00059 1.00933 1.01253 1.03149 1.03775 1.06088 1.07073 1.08085 1.09107 1.10219 1.11288 1.11664 1.12397 1.13773 1.14515 1.15715 1.16954 1.18058 1.19540 1.19889 1.20897 1.22161 1.23651 1.24361 1.25477 1.26118 1.26440 1.28707 1.30692 1.31368 1.33381 1.34782 1.35424 1.37084 1.38516 1.40371 1.41197 1.42216 1.43253 1.44875 1.45597 1.46683 1.46790 1.47398 1.47933 1.48653 1.49540 1.50364 1.52128 1.53344 1.54066 1.54996 1.55629 1.56534 1.58431 1.59221 1.60832 1.61326 1.62350 1.62640 1.65567 1.66631 1.68959 1.70175 1.70840 1.71784 1.72214 1.73107 1.75938 1.78147 1.81136 1.82290 1.84093 1.86513 1.88237 1.89554 1.91310 1.93582 1.96528 2.02302 2.04527 2.08383 2.13465 2.15173 2.19210 2.21276 2.23193 2.27157 2.29377 2.31619 2.34562 2.35331 2.41079 2.43153 2.44751 2.48320 2.50812 2.51905 2.52918 2.55647 2.56089 2.58562 2.60370 2.64008 2.64586 2.64955 2.67779 2.69492 2.70435 2.72019 2.74723 2.75312 2.77278 2.79063 2.80985 2.81439 2.82685 2.83726 2.85065 2.86714 2.87635 2.88487 2.90224 2.91226 2.92127 2.93530 2.94414 2.95667 2.97249 2.99404 3.01207 3.03978 3.04773 3.05423 3.06177 3.08854 3.09977 3.10278 3.11568 3.11950 3.14077 3.15072 3.15424 3.16270 3.17495 3.18944 3.19672 3.20483 3.20571 3.22188 3.22850 3.24632 3.25473 3.26138 3.27670 3.28328 3.30025 3.32066 3.32424 3.33407 3.34035 3.34839 3.35418 3.37291 3.38737 3.39609 3.40481 3.43543 3.45962 3.47895 3.48350 3.49485 3.49821 3.51461 3.52611 3.53900 3.56022 3.56700 3.59347 3.61724 3.63149 3.63581 3.64485 3.66050 3.67554 3.68471 3.69234 3.71218 3.71784 3.72834 3.74254 3.75481 3.75656 3.78052 3.79391 3.81031 3.82092 3.83865 3.84515 3.85473 3.86043 3.87670 3.89009 3.91193 3.92145 3.94200 3.96708 3.97407 3.97680 3.98548 4.00355 4.00902 4.02125 4.02809 4.05634 4.06007 4.06695 4.07995 4.08541 4.11011 4.11924 4.13668 4.14850 4.15624 4.17410 4.17865 4.19992 4.21343 4.21677 4.22423 4.23874 4.25067 4.26540 4.27355 4.28034 4.29967 4.31373 4.31716 4.33474 4.34619 4.35785 4.36824 4.39012 4.40443 4.43257 4.43320 4.45656 4.47807 4.49872 4.50809 4.53022 4.54181 4.57604 4.58598 4.61150 4.62316 4.64074 4.65296 4.66538 4.67020 4.68248 4.72196 4.74126 4.74732 4.78271 4.80727 4.81559 4.82676 4.84520 4.85035 4.87302 4.90578 4.94869 4.96516 4.97071 4.98089 5.00798 5.01507 5.03098 5.05133 5.08204 5.09468 5.11284 5.17435 5.17972 5.18919 5.21698 5.23137 5.24370 5.25237 5.27642 5.31109 5.36044 5.41195 5.41905 5.44533 5.44757 5.46847 5.47607 5.47876 5.52298 5.53384 5.56974 5.59135 5.59239 5.61299 5.64591 5.67679 5.69857 5.70882 5.72669 5.73949 5.75640 5.80356 5.88765 5.91040 5.99200 6.12041 22.49741 22.84454 23.19845 23.35301 23.38416 23.42439 23.51059 23.61087 23.78750 -10.31953 -10.30701 -10.30211 -10.28923 -10.28801 -10.28446 -10.28296 -10.28047 -10.27094 -0.94592 -0.93110 -0.83021 -0.82729 -0.72974 -0.69873 -0.68327 -0.67385 -0.59285 -0.56205 -0.55150 -0.53468 -0.51519 -0.50638 -0.48144 -0.45213 -0.45064 -0.44793 -0.44415 -0.42296 -0.38994 -0.35776 -0.28766 -0.27682 0.00619 0.04439 0.11136 0.12657 0.13702 0.13980 0.16077 0.16286 0.16843 0.17023 0.19342 0.20028 0.20315 0.21250 0.22387 0.23115 0.24195 0.24420 0.25271 0.26958 0.28308 0.28592 0.29443 0.30140 0.31286 0.31673 0.31930 0.33693 0.33969 0.34748 0.36766 0.36881 0.37771 0.39536 0.39579 0.42476 0.43226 0.44421 0.44780 0.46154 0.46644 0.47430 0.48613 0.48727 0.49512 0.49960 0.50310 0.51054 0.51579 0.52004 0.52533 0.53248 0.53597 0.54582 0.55494 0.56488 0.56705 0.57814 0.59095 0.59261 0.62215 0.62923 0.65489 0.67100 0.67838 0.68390 0.68706 0.72540 0.72852 0.74695 0.75701 0.78483 0.79873 0.81632 0.82795 0.84533 0.84825 0.86265 0.87073 0.88217 0.90113 0.92470 0.94524 0.95689 0.97325 0.97836 0.99093 1.00236 1.01052 1.01288 1.03086 1.03800 1.06526 1.06981 1.08000 1.09137 1.10292 1.11440 1.11618 1.12511 1.13652 1.14511 1.15736 1.16961 1.18205 1.19512 1.20002 1.20822 1.22201 1.23709 1.24036 1.25266 1.26213 1.26389 1.28985 1.30612 1.31278 1.33363 1.34649 1.35404 1.36834 1.38319 1.40349 1.41372 1.41906 1.43315 1.44906 1.45742 1.46690 1.46820 1.47361 1.47913 1.48864 1.49603 1.50336 1.51980 1.53376 1.54060 1.54875 1.55719 1.56597 1.58333 1.59322 1.60877 1.61090 1.62444 1.62878 1.65488 1.66659 1.69148 1.69832 1.71372 1.71896 1.72387 1.73061 1.75996 1.78289 1.80915 1.82267 1.84105 1.86555 1.88196 1.89320 1.91420 1.93574 1.96440 2.02366 2.04900 2.08233 2.13324 2.15123 2.19568 2.21588 2.23110 2.27181 2.29373 2.31892 2.34614 2.35183 2.41024 2.43161 2.45090 2.48103 2.50921 2.52118 2.52770 2.55644 2.56091 2.58541 2.60442 2.64023 2.64659 2.65050 2.67711 2.69575 2.70396 2.72014 2.74813 2.75296 2.76995 2.79188 2.80870 2.81258 2.82652 2.83508 2.84932 2.86809 2.87779 2.88420 2.90349 2.91082 2.92338 2.93615 2.94609 2.95709 2.97104 2.99431 3.01100 3.04495 3.05264 3.05807 3.06307 3.09061 3.09986 3.10301 3.11742 3.11822 3.14473 3.15117 3.15482 3.16407 3.17557 3.18742 3.19839 3.20189 3.20813 3.22188 3.22921 3.24610 3.25226 3.26303 3.27814 3.28282 3.29861 3.31676 3.32138 3.33597 3.34171 3.35095 3.35427 3.37172 3.38694 3.39391 3.40279 3.43312 3.45969 3.47536 3.48566 3.49550 3.49789 3.51129 3.52624 3.53651 3.55895 3.56191 3.59340 3.61536 3.63032 3.63529 3.64530 3.66033 3.66981 3.68320 3.69273 3.70985 3.71748 3.73041 3.74444 3.75615 3.75936 3.78002 3.79405 3.81087 3.81972 3.83813 3.84421 3.85564 3.86021 3.87356 3.89144 3.91246 3.92203 3.94176 3.96736 3.97448 3.97691 3.98778 4.00517 4.00985 4.02207 4.02760 4.05733 4.06131 4.06850 4.08092 4.08402 4.11158 4.11897 4.13476 4.14887 4.15666 4.17404 4.17863 4.20065 4.21311 4.21739 4.22325 4.23934 4.25197 4.26539 4.27323 4.28126 4.29957 4.31324 4.31741 4.33598 4.34675 4.35886 4.36945 4.39077 4.40548 4.43348 4.43460 4.45534 4.47893 4.49688 4.50825 4.52936 4.54212 4.57686 4.58579 4.61239 4.62257 4.64401 4.65161 4.66490 4.67203 4.68386 4.72409 4.74248 4.74338 4.78352 4.80656 4.81604 4.82988 4.84547 4.85145 4.87197 4.90553 4.94930 4.96481 4.97105 4.98180 5.00728 5.01744 5.03148 5.05105 5.08132 5.09516 5.11105 5.17606 5.17971 5.19184 5.21733 5.23165 5.24403 5.25194 5.27764 5.31040 5.35994 5.41413 5.41923 5.44431 5.44828 5.46942 5.47768 5.47831 5.52505 5.53395 5.56987 5.59157 5.59407 5.61249 5.64735 5.67626 5.69980 5.71116 5.72617 5.73943 5.75550 5.80314 5.88647 5.91076 5.98878 6.12340 22.49337 22.84233 23.19706 23.35195 23.38453 23.43131 23.51057 23.61211 23.78725 1-A. -1.1567 -1.2932 0.2106 1.7477 -48.9122 -55.9136 -56.2644 0.4121 -0.0982 1.0019 4.7845 -2.2169 -2.5676 0.4121 -0.0982 1.0019 -2.9580 -5.8968 1.2978 2.4986 -2.1512 0.8397 -6.3057 -1.5813 -0.5388 -2.6230 -1704.0898 -371.3371 -110.3343 23.0406 -8.1317 3.5714 2.1578 -0.8516 1.3414 -349.9430 -297.3598 -89.3821 9.5997 3.2556 -4.2836 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= 502 502 502 502 502 MxSgAt= 21 MxSgA2= 21. 1 open 1 0 1 -349.790961112466 -349.852832059167 -0.061870946701 -349.923148963869 -0.070316904702 -349.932456088063 -0.009307124195 -349.934313180820 -0.001857092757 -349.935526419267 -0.001213238447 -349.935854098732 -0.000327679465 -349.935972038519 -0.000117939787 -349.936052789939 -0.000080751419 -349.936082767637 -0.000029977698 -349.936095192482 -0.000012424845 -349.936081278519 0.000013913962 -349.936083869999 -0.000002591479 -349.936084212208 -0.000000342209 -349.936084377126 -0.000000164918 -349.936084674750 -0.000000297624 -349.936084788513 -0.000000113763 -349.936084828123 -0.000000039611 -349.936084836774 -0.000000008651 -349.936084841403 -0.000000004628 -349.936084842195 -0.000000000792 -349.936084842411 -0.000000000217 -349.936084842490 -0.000000000078 -349.936084842526 -0.000000000036 -349.936084842553 -0.000000000028 -349.936084842574 -0.000000000020 -349.936084842576 -0.000000000003 -349.936084843 27 0.5507 3.478051235582e+02 -1.620732945032e+03 5.179769598526e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423964210 LenY= 64423709690 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. 0.5507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C H C C H H H H H C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 1 1 1 1 1 1 0.15884 -0.04604 -0.25220 0.02413 0.00551 -0.00312 -0.02870 -0.00094 -0.00327 -0.00655 0.00342 -0.00018 0.10319 0.00501 0.06678 0.00725 0.00876 0.00063 0.00101 -0.00424 -0.00461 89.28576 -25.87834 -141.76258 13.56084 12.32188 -1.75450 -16.13241 -2.10896 -7.31551 -14.63360 7.65105 -0.41186 58.00182 2.81677 37.53810 16.20076 19.57922 1.41862 2.25289 -9.46630 -10.29899 31.85938 -9.23404 -50.58441 4.83884 4.39675 -0.62605 -5.75645 -0.75253 -2.61036 -5.22163 2.73009 -0.14696 20.69649 1.00509 13.39453 5.78083 6.98635 0.50620 0.80389 -3.37781 -3.67494 29.78252 -8.63209 -47.28691 4.52341 4.11014 -0.58524 -5.38119 -0.70347 -2.44019 -4.88124 2.55212 -0.13738 19.34732 0.93957 12.52136 5.40399 6.53093 0.47320 0.75148 -3.15762 -3.43537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.390401 0.069984 -0.141402 0.026350 0.006013 -0.132897 -0.009083 -0.000038 0.000076 -0.014694 0.000701 -0.003401 -0.153199 0.008886 0.113789 0.003518 0.002996 -0.004919 -0.010997 -0.002449 -0.009156 -0.309866 0.063357 -0.044295 -0.012726 -0.005674 -0.040392 -0.022344 -0.000360 -0.001897 0.007762 0.002695 0.001748 0.082356 0.009400 0.063814 0.000499 -0.000342 -0.000419 0.010546 0.006607 -0.014326 -0.080535 -0.133340 0.185697 -0.013625 -0.000340 0.173289 0.031427 0.000398 0.001821 0.006932 -0.003396 0.001653 0.070843 -0.018286 -0.177603 -0.004017 -0.002655 0.005338 0.000451 -0.004158 0.023482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.104947 0.009795 0.517540 0.007866 -0.010584 -0.008347 0.047749 0.000142 0.000708 -0.004568 0.002378 -0.000341 -0.042940 -0.043960 -0.326746 -0.003434 -0.004703 -0.002322 0.002261 0.003217 -0.018607 -0.031689 0.005176 -0.093382 -0.006502 0.000186 -0.034631 -0.013744 0.000113 -0.000042 -0.001964 -0.001791 0.002488 0.035601 0.020639 0.142878 0.000792 0.001838 -0.005538 0.002663 0.023583 -0.012569 -0.010708 -0.021987 0.083852 0.000460 0.000205 0.027999 0.012973 -0.001219 -0.000834 -0.001145 0.001243 0.002009 -0.003470 -0.024704 -0.132025 -0.004763 -0.004283 -0.005289 0.000157 0.017750 0.005679 -0.144 0.9893 0.0246 0.0701 -0.0146 0.9974 0.9871 0.1453 -0.0672 -0.3254 -0.0826 0.408 -43.666 -11.085 54.751 -15.581 -3.955 19.536 -14.565 -3.697 18.263 1 C 13 -0.0302 0.1111 0.9934 -0.619 0.7782 -0.1059 0.7848 0.6181 -0.0452 -0.136 0.0586 0.0774 -18.244 7.858 10.386 -6.51 2.804 3.706 -6.086 2.621 3.465 2 C 13 0.7309 -0.6654 0.1517 -0.1096 0.105 0.9884 0.6736 0.7391 -0.0039 -0.6319 0.205 0.427 -84.798 27.503 57.295 -30.258 9.814 20.444 -28.286 9.174 19.112 3 C 13 0.231 -0.6417 0.7313 -0.0391 0.7449 0.666 0.9722 0.1825 -0.147 -0.0161 -0.0127 0.0288 -2.158 -1.708 3.866 -0.77 -0.609 1.379 -0.72 -0.57 1.29 4 C 13 0.5082 0.8609 -0.0234 0.008 0.0224 0.9997 0.8612 -0.5082 0.0045 -0.0119 -3.0E-4 0.0123 -6.364 -0.178 6.542 -2.271 -0.064 2.334 -2.123 -0.059 2.182 5 H 1 0.9929 0.0551 0.1058 -0.0406 0.9901 -0.1342 -0.1122 0.1289 0.9853 -0.1371 -0.0438 0.1809 -18.391 -5.883 24.274 -6.562 -2.099 8.662 -6.135 -1.962 8.097 6 C 13 -0.6477 0.7386 -0.1869 0.609 0.6493 0.4555 -0.4578 -0.1813 0.8704 -0.0675 0.0315 0.036 -9.058 4.233 4.825 -3.232 1.51 1.722 -3.021 1.412 1.609 7 C 13 -0.1441 0.7966 0.5871 0.9895 0.1193 0.0809 0.0056 -0.5926 0.8055 -0.0013 -0.0 0.0013 -0.685 -0.006 0.691 -0.244 -0.002 0.247 -0.228 -0.002 0.231 8 H 1 -0.28 0.9412 0.1888 0.9545 0.2519 0.1597 -0.1028 -0.2249 0.9689 -0.0023 3.0E-4 0.002 -1.214 0.136 1.078 -0.433 0.049 0.384 -0.405 0.045 0.359 9 H 1 0.9765 0.1939 0.0942 -0.1591 0.3535 0.9218 -0.1455 0.9151 -0.376 -0.0158 0.0068 0.009 -8.425 3.645 4.78 -3.006 1.301 1.706 -2.81 1.216 1.594 10 H 1 0.4141 -0.2804 0.866 0.7241 -0.475 -0.5 0.5515 0.8341 0.0064 -0.0047 4.0E-4 0.0043 -2.484 0.202 2.282 -0.886 0.072 0.814 -0.828 0.067 0.761 11 H 1 0.8938 0.1779 -0.4118 -0.3896 0.7627 -0.5162 0.2222 0.6218 0.751 -0.0046 6.0E-4 0.0041 -2.463 0.3 2.162 -0.879 0.107 0.772 -0.821 0.1 0.721 12 H 1 0.9754 0.1668 -0.1443 0.051 0.4658 0.8834 -0.2145 0.869 -0.4459 -0.1658 0.0711 0.0947 -22.25 9.537 12.713 -7.939 3.403 4.536 -7.422 3.181 4.241 13 C 13 0.5387 0.7399 0.403 -0.5346 -0.0695 0.8423 -0.6512 0.6691 -0.3581 -0.0361 -0.0293 0.0654 -4.839 -3.938 8.777 -1.727 -1.405 3.132 -1.614 -1.314 2.928 14 C 13 0.6931 0.7174 -0.0705 -0.1592 0.2477 0.9557 0.703 -0.6512 0.2859 -0.2389 -0.2356 0.4745 -32.06 -31.618 63.678 -11.44 -11.282 22.722 -10.694 -10.546 21.241 15 C 13 0.1199 0.5619 0.8184 0.6926 0.5433 -0.4745 0.7113 -0.6237 0.3241 -0.0072 3.0E-4 0.0069 -3.826 0.15 3.676 -1.365 0.054 1.312 -1.276 0.05 1.226 16 H 1 0.2046 0.6774 0.7066 0.6712 0.4283 -0.605 0.7125 -0.598 0.3671 -0.0062 -0.0017 0.0079 -3.323 -0.887 4.21 -1.186 -0.316 1.502 -1.109 -0.296 1.404 17 H 1 0.7685 0.4563 0.4486 -0.5796 0.7934 0.1861 -0.271 -0.403 0.8742 -0.0095 0.0 0.0095 -5.085 0.02 5.065 -1.814 0.007 1.807 -1.696 0.007 1.689 18 H 1 0.9728 -0.097 -0.2103 0.2047 -0.0645 0.9767 0.1083 0.9932 0.0429 -0.0118 0.001 0.0108 -6.295 0.533 5.762 -2.246 0.19 2.056 -2.1 0.178 1.922 19 H 1 -0.5944 -0.3059 0.7438 -0.6121 0.7719 -0.1717 0.5216 0.5573 0.646 -0.0303 1.0E-4 0.0302 -16.169 0.058 16.111 -5.769 0.021 5.749 -5.393 0.019 5.374 20 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C H C C H H H H H C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 1 1 1 1 1 1 0.15884 -0.04604 -0.25220 0.02413 0.00551 -0.00312 -0.02870 -0.00094 -0.00327 -0.00655 0.00342 -0.00018 0.10319 0.00501 0.06678 0.00725 0.00876 0.00063 0.00101 -0.00424 -0.00461 89.28576 -25.87834 -141.76258 13.56084 12.32188 -1.75450 -16.13241 -2.10896 -7.31551 -14.63360 7.65105 -0.41186 58.00182 2.81677 37.53810 16.20076 19.57922 1.41862 2.25289 -9.46630 -10.29899 31.85938 -9.23404 -50.58441 4.83884 4.39675 -0.62605 -5.75645 -0.75253 -2.61036 -5.22163 2.73009 -0.14696 20.69649 1.00509 13.39453 5.78083 6.98635 0.50620 0.80389 -3.37781 -3.67494 29.78252 -8.63209 -47.28691 4.52341 4.11014 -0.58524 -5.38119 -0.70347 -2.44019 -4.88124 2.55212 -0.13738 19.34732 0.93957 12.52136 5.40399 6.53093 0.47320 0.75148 -3.15762 -3.43537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.390401 0.069984 -0.141402 0.026350 0.006013 -0.132897 -0.009083 -0.000038 0.000076 -0.014694 0.000701 -0.003401 -0.153199 0.008886 0.113789 0.003518 0.002996 -0.004919 -0.010997 -0.002449 -0.009156 -0.309866 0.063357 -0.044295 -0.012726 -0.005674 -0.040392 -0.022344 -0.000360 -0.001897 0.007762 0.002695 0.001748 0.082356 0.009400 0.063814 0.000499 -0.000342 -0.000419 0.010546 0.006607 -0.014326 -0.080535 -0.133340 0.185697 -0.013625 -0.000340 0.173289 0.031427 0.000398 0.001821 0.006932 -0.003396 0.001653 0.070843 -0.018286 -0.177603 -0.004017 -0.002655 0.005338 0.000451 -0.004158 0.023482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.104947 0.009795 0.517540 0.007866 -0.010584 -0.008347 0.047749 0.000142 0.000708 -0.004568 0.002378 -0.000341 -0.042940 -0.043960 -0.326746 -0.003434 -0.004703 -0.002322 0.002261 0.003217 -0.018607 -0.031689 0.005176 -0.093382 -0.006502 0.000186 -0.034631 -0.013744 0.000113 -0.000042 -0.001964 -0.001791 0.002488 0.035601 0.020639 0.142878 0.000792 0.001838 -0.005538 0.002663 0.023583 -0.012569 -0.010708 -0.021987 0.083852 0.000460 0.000205 0.027999 0.012973 -0.001219 -0.000834 -0.001145 0.001243 0.002009 -0.003470 -0.024704 -0.132025 -0.004763 -0.004283 -0.005289 0.000157 0.017750 0.005679 -0.144 0.9893 0.0246 0.0701 -0.0146 0.9974 0.9871 0.1453 -0.0672 -0.3254 -0.0826 0.408 -43.666 -11.085 54.751 -15.581 -3.955 19.536 -14.565 -3.697 18.263 1 C 13 -0.0302 0.1111 0.9934 -0.619 0.7782 -0.1059 0.7848 0.6181 -0.0452 -0.136 0.0586 0.0774 -18.244 7.858 10.386 -6.51 2.804 3.706 -6.086 2.621 3.465 2 C 13 0.7309 -0.6654 0.1517 -0.1096 0.105 0.9884 0.6736 0.7391 -0.0039 -0.6319 0.205 0.427 -84.798 27.503 57.295 -30.258 9.814 20.444 -28.286 9.174 19.112 3 C 13 0.231 -0.6417 0.7313 -0.0391 0.7449 0.666 0.9722 0.1825 -0.147 -0.0161 -0.0127 0.0288 -2.158 -1.708 3.866 -0.77 -0.609 1.379 -0.72 -0.57 1.29 4 C 13 0.5082 0.8609 -0.0234 0.008 0.0224 0.9997 0.8612 -0.5082 0.0045 -0.0119 -3.0E-4 0.0123 -6.364 -0.178 6.542 -2.271 -0.064 2.334 -2.123 -0.059 2.182 5 H 1 0.9929 0.0551 0.1058 -0.0406 0.9901 -0.1342 -0.1122 0.1289 0.9853 -0.1371 -0.0438 0.1809 -18.391 -5.883 24.274 -6.562 -2.099 8.662 -6.135 -1.962 8.097 6 C 13 -0.6477 0.7386 -0.1869 0.609 0.6493 0.4555 -0.4578 -0.1813 0.8704 -0.0675 0.0315 0.036 -9.058 4.233 4.825 -3.232 1.51 1.722 -3.021 1.412 1.609 7 C 13 -0.1441 0.7966 0.5871 0.9895 0.1193 0.0809 0.0056 -0.5926 0.8055 -0.0013 -0.0 0.0013 -0.685 -0.006 0.691 -0.244 -0.002 0.247 -0.228 -0.002 0.231 8 H 1 -0.28 0.9412 0.1888 0.9545 0.2519 0.1597 -0.1028 -0.2249 0.9689 -0.0023 3.0E-4 0.002 -1.214 0.136 1.078 -0.433 0.049 0.384 -0.405 0.045 0.359 9 H 1 0.9765 0.1939 0.0942 -0.1591 0.3535 0.9218 -0.1455 0.9151 -0.376 -0.0158 0.0068 0.009 -8.425 3.645 4.78 -3.006 1.301 1.706 -2.81 1.216 1.594 10 H 1 0.4141 -0.2804 0.866 0.7241 -0.475 -0.5 0.5515 0.8341 0.0064 -0.0047 4.0E-4 0.0043 -2.484 0.202 2.282 -0.886 0.072 0.814 -0.828 0.067 0.761 11 H 1 0.8938 0.1779 -0.4118 -0.3896 0.7627 -0.5162 0.2222 0.6218 0.751 -0.0046 6.0E-4 0.0041 -2.463 0.3 2.162 -0.879 0.107 0.772 -0.821 0.1 0.721 12 H 1 0.9754 0.1668 -0.1443 0.051 0.4658 0.8834 -0.2145 0.869 -0.4459 -0.1658 0.0711 0.0947 -22.25 9.537 12.713 -7.939 3.403 4.536 -7.422 3.181 4.241 13 C 13 0.5387 0.7399 0.403 -0.5346 -0.0695 0.8423 -0.6512 0.6691 -0.3581 -0.0361 -0.0293 0.0654 -4.839 -3.938 8.777 -1.727 -1.405 3.132 -1.614 -1.314 2.928 14 C 13 0.6931 0.7174 -0.0705 -0.1592 0.2477 0.9557 0.703 -0.6512 0.2859 -0.2389 -0.2356 0.4745 -32.06 -31.618 63.678 -11.44 -11.282 22.722 -10.694 -10.546 21.241 15 C 13 0.1199 0.5619 0.8184 0.6926 0.5433 -0.4745 0.7113 -0.6237 0.3241 -0.0072 3.0E-4 0.0069 -3.826 0.15 3.676 -1.365 0.054 1.312 -1.276 0.05 1.226 16 H 1 0.2046 0.6774 0.7066 0.6712 0.4283 -0.605 0.7125 -0.598 0.3671 -0.0062 -0.0017 0.0079 -3.323 -0.887 4.21 -1.186 -0.316 1.502 -1.109 -0.296 1.404 17 H 1 0.7685 0.4563 0.4486 -0.5796 0.7934 0.1861 -0.271 -0.403 0.8742 -0.0095 0.0 0.0095 -5.085 0.02 5.065 -1.814 0.007 1.807 -1.696 0.007 1.689 18 H 1 0.9728 -0.097 -0.2103 0.2047 -0.0645 0.9767 0.1083 0.9932 0.0429 -0.0118 0.001 0.0108 -6.295 0.533 5.762 -2.246 0.19 2.056 -2.1 0.178 1.922 19 H 1 -0.5944 -0.3059 0.7438 -0.6121 0.7719 -0.1717 0.5216 0.5573 0.646 -0.0303 1.0E-4 0.0302 -16.169 0.058 16.111 -5.769 0.021 5.749 -5.393 0.019 5.374 20 H 1 PT11347.900S Sun Jun 21 04:14:13 2026 -10.31871 -10.31225 -10.30253 -10.29446 -10.28675 -10.28504 -10.28205 -10.28172 -10.26187 -0.95187 -0.93104 -0.83275 -0.82078 -0.73436 -0.70439 -0.68061 -0.67319 -0.59549 -0.56581 -0.54862 -0.53518 -0.51425 -0.50408 -0.48453 -0.45612 -0.45057 -0.44735 -0.44397 -0.42140 -0.38841 -0.37658 -0.27682 -0.24376 -0.00223 0.04522 0.11094 0.12636 0.13731 0.13952 0.15868 0.16301 0.16853 0.17004 0.19157 0.19801 0.20145 0.21235 0.22383 0.22901 0.24216 0.24505 0.25343 0.27080 0.28227 0.28714 0.29501 0.30029 0.31269 0.31659 0.31846 0.33767 0.33924 0.34720 0.35959 0.36760 0.37788 0.39499 0.39604 0.42370 0.43304 0.44352 0.44737 0.46032 0.46696 0.47472 0.48455 0.48693 0.49459 0.49996 0.50342 0.51017 0.51558 0.52024 0.52481 0.53181 0.53588 0.54475 0.55342 0.56385 0.56543 0.57705 0.58941 0.59419 0.62062 0.62897 0.65345 0.66996 0.67974 0.68236 0.68667 0.72778 0.72988 0.74604 0.75866 0.78551 0.79982 0.81578 0.82868 0.84513 0.84862 0.86260 0.87080 0.88561 0.90063 0.92423 0.94380 0.95743 0.97270 0.97803 0.98998 1.00059 1.00933 1.01253 1.03149 1.03775 1.06088 1.07073 1.08085 1.09107 1.10219 1.11288 1.11664 1.12397 1.13773 1.14515 1.15715 1.16954 1.18058 1.19540 1.19889 1.20897 1.22161 1.23651 1.24361 1.25477 1.26118 1.26440 1.28707 1.30692 1.31368 1.33381 1.34782 1.35424 1.37084 1.38516 1.40371 1.41197 1.42216 1.43253 1.44875 1.45597 1.46683 1.46790 1.47398 1.47933 1.48653 1.49540 1.50364 1.52128 1.53344 1.54066 1.54996 1.55629 1.56534 1.58431 1.59221 1.60832 1.61326 1.62350 1.62640 1.65567 1.66631 1.68959 1.70175 1.70840 1.71784 1.72214 1.73107 1.75938 1.78147 1.81136 1.82290 1.84093 1.86513 1.88237 1.89554 1.91310 1.93582 1.96528 2.02302 2.04527 2.08383 2.13465 2.15173 2.19210 2.21276 2.23193 2.27157 2.29377 2.31619 2.34562 2.35331 2.41079 2.43153 2.44751 2.48320 2.50812 2.51905 2.52918 2.55647 2.56089 2.58562 2.60370 2.64008 2.64586 2.64955 2.67779 2.69492 2.70435 2.72019 2.74723 2.75312 2.77278 2.79063 2.80985 2.81439 2.82685 2.83726 2.85065 2.86714 2.87635 2.88487 2.90224 2.91226 2.92127 2.93530 2.94414 2.95667 2.97249 2.99404 3.01207 3.03978 3.04773 3.05423 3.06177 3.08854 3.09977 3.10278 3.11568 3.11950 3.14077 3.15072 3.15424 3.16270 3.17495 3.18944 3.19672 3.20483 3.20571 3.22188 3.22850 3.24632 3.25473 3.26138 3.27670 3.28328 3.30025 3.32066 3.32424 3.33407 3.34035 3.34839 3.35418 3.37291 3.38737 3.39609 3.40481 3.43543 3.45962 3.47895 3.48350 3.49485 3.49821 3.51461 3.52611 3.53900 3.56022 3.56700 3.59347 3.61724 3.63149 3.63581 3.64485 3.66050 3.67554 3.68471 3.69234 3.71218 3.71784 3.72834 3.74254 3.75481 3.75656 3.78052 3.79391 3.81031 3.82092 3.83865 3.84515 3.85473 3.86043 3.87670 3.89009 3.91193 3.92145 3.94200 3.96708 3.97407 3.97680 3.98548 4.00355 4.00902 4.02125 4.02809 4.05634 4.06007 4.06695 4.07995 4.08541 4.11011 4.11924 4.13668 4.14850 4.15624 4.17410 4.17865 4.19992 4.21343 4.21677 4.22423 4.23874 4.25067 4.26540 4.27355 4.28034 4.29967 4.31373 4.31716 4.33474 4.34619 4.35785 4.36824 4.39012 4.40443 4.43257 4.43320 4.45656 4.47807 4.49872 4.50809 4.53022 4.54181 4.57604 4.58598 4.61150 4.62316 4.64074 4.65296 4.66538 4.67020 4.68248 4.72196 4.74126 4.74732 4.78271 4.80727 4.81559 4.82676 4.84520 4.85035 4.87302 4.90578 4.94869 4.96516 4.97071 4.98089 5.00798 5.01507 5.03098 5.05133 5.08204 5.09468 5.11284 5.17435 5.17972 5.18919 5.21698 5.23137 5.24370 5.25237 5.27642 5.31109 5.36044 5.41195 5.41905 5.44533 5.44757 5.46847 5.47607 5.47876 5.52298 5.53384 5.56974 5.59135 5.59239 5.61299 5.64591 5.67679 5.69857 5.70882 5.72669 5.73949 5.75640 5.80356 5.88765 5.91040 5.99200 6.12041 22.49741 22.84454 23.19845 23.35301 23.38416 23.42439 23.51059 23.61087 23.78750 -10.31953 -10.30701 -10.30211 -10.28923 -10.28801 -10.28446 -10.28296 -10.28047 -10.27094 -0.94592 -0.93110 -0.83021 -0.82729 -0.72974 -0.69873 -0.68327 -0.67385 -0.59285 -0.56205 -0.55150 -0.53468 -0.51519 -0.50638 -0.48144 -0.45213 -0.45064 -0.44793 -0.44415 -0.42296 -0.38994 -0.35776 -0.28766 -0.27682 0.00619 0.04439 0.11136 0.12657 0.13702 0.13980 0.16077 0.16286 0.16843 0.17023 0.19342 0.20028 0.20315 0.21250 0.22387 0.23115 0.24195 0.24420 0.25271 0.26958 0.28308 0.28592 0.29443 0.30140 0.31286 0.31673 0.31930 0.33693 0.33969 0.34748 0.36766 0.36881 0.37771 0.39536 0.39579 0.42476 0.43226 0.44421 0.44780 0.46154 0.46644 0.47430 0.48613 0.48727 0.49512 0.49960 0.50310 0.51054 0.51579 0.52004 0.52533 0.53248 0.53597 0.54582 0.55494 0.56488 0.56705 0.57814 0.59095 0.59261 0.62215 0.62923 0.65489 0.67100 0.67838 0.68390 0.68706 0.72540 0.72852 0.74695 0.75701 0.78483 0.79873 0.81632 0.82795 0.84533 0.84825 0.86265 0.87073 0.88217 0.90113 0.92470 0.94524 0.95689 0.97325 0.97836 0.99093 1.00236 1.01052 1.01288 1.03086 1.03800 1.06526 1.06981 1.08000 1.09137 1.10292 1.11440 1.11618 1.12511 1.13652 1.14511 1.15736 1.16961 1.18205 1.19512 1.20002 1.20822 1.22201 1.23709 1.24036 1.25266 1.26213 1.26389 1.28985 1.30612 1.31278 1.33363 1.34649 1.35404 1.36834 1.38319 1.40349 1.41372 1.41906 1.43315 1.44906 1.45742 1.46690 1.46820 1.47361 1.47913 1.48864 1.49603 1.50336 1.51980 1.53376 1.54060 1.54875 1.55719 1.56597 1.58333 1.59322 1.60877 1.61090 1.62444 1.62878 1.65488 1.66659 1.69148 1.69832 1.71372 1.71896 1.72387 1.73061 1.75996 1.78289 1.80915 1.82267 1.84105 1.86555 1.88196 1.89320 1.91420 1.93574 1.96440 2.02366 2.04900 2.08233 2.13324 2.15123 2.19568 2.21588 2.23110 2.27181 2.29373 2.31892 2.34614 2.35183 2.41024 2.43161 2.45090 2.48103 2.50921 2.52118 2.52770 2.55644 2.56091 2.58541 2.60442 2.64023 2.64659 2.65050 2.67711 2.69575 2.70396 2.72014 2.74813 2.75296 2.76995 2.79188 2.80870 2.81258 2.82652 2.83508 2.84932 2.86809 2.87779 2.88420 2.90349 2.91082 2.92338 2.93615 2.94609 2.95709 2.97104 2.99431 3.01100 3.04495 3.05264 3.05807 3.06307 3.09061 3.09986 3.10301 3.11742 3.11822 3.14473 3.15117 3.15482 3.16407 3.17557 3.18742 3.19839 3.20189 3.20813 3.22188 3.22921 3.24610 3.25226 3.26303 3.27814 3.28282 3.29861 3.31676 3.32138 3.33597 3.34171 3.35095 3.35427 3.37172 3.38694 3.39391 3.40279 3.43312 3.45969 3.47536 3.48566 3.49550 3.49789 3.51129 3.52624 3.53651 3.55895 3.56191 3.59340 3.61536 3.63032 3.63529 3.64530 3.66033 3.66981 3.68320 3.69273 3.70985 3.71748 3.73041 3.74444 3.75615 3.75936 3.78002 3.79405 3.81087 3.81972 3.83813 3.84421 3.85564 3.86021 3.87356 3.89144 3.91246 3.92203 3.94176 3.96736 3.97448 3.97691 3.98778 4.00517 4.00985 4.02207 4.02760 4.05733 4.06131 4.06850 4.08092 4.08402 4.11158 4.11897 4.13476 4.14887 4.15666 4.17404 4.17863 4.20065 4.21311 4.21739 4.22325 4.23934 4.25197 4.26539 4.27323 4.28126 4.29957 4.31324 4.31741 4.33598 4.34675 4.35886 4.36945 4.39077 4.40548 4.43348 4.43460 4.45534 4.47893 4.49688 4.50825 4.52936 4.54212 4.57686 4.58579 4.61239 4.62257 4.64401 4.65161 4.66490 4.67203 4.68386 4.72409 4.74248 4.74338 4.78352 4.80656 4.81604 4.82988 4.84547 4.85145 4.87197 4.90553 4.94930 4.96481 4.97105 4.98180 5.00728 5.01744 5.03148 5.05105 5.08132 5.09516 5.11105 5.17606 5.17971 5.19184 5.21733 5.23165 5.24403 5.25194 5.27764 5.31040 5.35994 5.41413 5.41923 5.44431 5.44828 5.46942 5.47768 5.47831 5.52505 5.53395 5.56987 5.59157 5.59407 5.61249 5.64735 5.67626 5.69980 5.71116 5.72617 5.73943 5.75550 5.80314 5.88647 5.91076 5.98878 6.12340 22.49337 22.84233 23.19706 23.35195 23.38453 23.43131 23.51057 23.61211 23.78725 1-A. -1.1567 -1.2932 0.2106 1.7477 -48.9122 -55.9136 -56.2644 0.4121 -0.0982 1.0019 4.7845 -2.2169 -2.5676 0.4121 -0.0982 1.0019 -2.9580 -5.8968 1.2978 2.4986 -2.1512 0.8397 -6.3057 -1.5813 -0.5388 -2.6230 -1704.0898 -371.3371 -110.3343 23.0406 -8.1317 3.5714 2.1578 -0.8516 1.3414 -349.9430 -297.3598 -89.3821 9.5997 3.2556 -4.2836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-MOLSCI-D140-105 FOO 21-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-349.9360848 S2=0.550652 S2-1=0. S2A=0.114171 RMSD=7.883e-09 Dipole=0.4550674,-0.5087811,-0.0828534 Quadrupole=3.5571603,-1.6482064,-1.9089539,-0.306364,-0.072985,-0.7448802 PG=C01 [X(C9H12)] 0 -0.06087 -0.188643 -0.002521 0 -0.818452 -1.288532 0.04922 0 -0.541292 1.08121 0.083497 0 -2.314809 -1.061738 0.2358 0 -0.425684 -2.31203 0.052398 0 -1.821166 1.441374 0.009683 0 -2.803556 0.302138 -0.280162 0 -2.887255 -1.866829 -0.25032 0 -2.529615 -1.147443 1.319657 0 -2.195111 2.469103 0.063243 0 -2.950874 0.253572 -1.377084 0 -3.792111 0.526297 0.149694 0 1.885751 -0.506811 -0.252963 0 2.529078 0.694734 0.366394 0 3.644098 -0.091669 -0.147021 0 1.856629 -1.451662 0.29176 0 1.769821 -0.556822 -1.336588 0 2.39949 0.757398 1.452273 0 2.258708 1.632549 -0.13491 0 4.224366 -0.732279 0.520086 0 4.078943 0.135766 -1.121762