Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 31 31 444 (5D, 7F) def2TZVPP 60 C1[X(C8H14)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 96.0856 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1446,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1234;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_808_A-TS-cyclohexyne-fo-1.80_tight_redo_stableSP/Gau-130245.inp" -scrdir="/fast/scratch/foo/job_808_A-TS-cyclohexyne-fo-1.80_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 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 498 A 444 A 646 498 358.0643653714 22 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 -0.0127062329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1447,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1233;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231; 0.000000 1.503991 0.000000 1.278045 2.456500 0.000000 2.477836 1.539933 2.761010 0.000000 2.166149 1.103944 3.257167 2.185314 0.000000 2.141744 1.105854 3.087555 2.190371 1.764770 0.000000 2.502014 3.064710 1.484455 2.556912 3.966912 3.667828 0.000000 2.817684 2.557982 2.441201 1.532906 3.497943 2.966093 1.548632 0.000000 2.859514 2.163595 3.036443 1.103743 2.412474 3.072157 2.792373 2.159195 0.000000 3.424055 2.175571 3.814102 1.101590 2.597370 2.438629 3.508668 2.171903 1.768046 0.000000 3.293884 3.964502 2.161988 3.494907 4.944430 4.376660 1.101965 2.190164 3.839748 4.332904 0.000000 3.127862 3.663929 2.131220 2.963220 4.375111 4.457409 1.103884 2.195340 2.776196 3.913934 1.764527 0.000000 3.088323 2.798147 2.825938 2.161873 3.846937 2.784209 2.170132 1.103510 3.069466 2.513161 2.415564 3.075073 0.000000 3.870186 3.508927 3.391024 2.175365 4.333970 3.917526 2.183669 1.101810 2.510805 2.477943 2.605659 2.443681 1.769879 0.000000 1.863043 2.801213 2.787253 4.162537 2.887374 3.092137 4.230689 4.666361 4.451328 4.969928 4.872375 4.773325 4.794946 5.730108 0.000000 2.176017 2.806491 3.171414 4.103168 2.513510 3.336834 4.520666 4.879032 4.159680 4.882890 5.330518 4.865798 5.199845 5.869459 1.090566 0.000000 2.241126 3.537231 2.679179 4.711950 3.799554 3.871993 4.157188 4.918138 4.961245 5.629751 4.627089 4.660887 5.049620 5.961732 1.086174 1.880151 0.000000 2.179761 2.724158 3.219617 4.200659 2.895373 2.603275 4.549494 4.714812 4.719028 4.838520 5.119021 5.270919 4.615327 5.806869 1.090784 1.895801 1.878006 0.000000 3.867360 4.603768 4.735842 6.058272 4.402837 4.706672 6.205989 6.660113 6.299110 6.762001 6.778561 6.702696 6.719895 7.728040 2.006940 2.229168 2.264394 2.229224 0.000000 4.304443 5.174280 5.025424 6.527802 4.911910 5.466575 6.494594 7.117722 6.603984 7.314137 7.084674 6.836004 7.311541 8.146345 2.527417 2.475714 2.515676 3.097589 1.095464 0.000000 4.306797 5.132224 5.055403 6.587878 5.111098 5.068309 6.514510 7.010776 6.957611 7.286218 6.933183 7.120228 6.923522 8.103561 2.527954 3.097850 2.514506 2.476336 1.095491 1.827811 0.000000 4.265432 4.659217 5.315158 6.162415 4.259440 4.668872 6.731444 6.966187 6.411549 6.723402 7.393292 7.238990 7.011796 8.018430 2.536931 2.492158 3.132402 2.492241 1.095663 1.828543 1.828594 0.000000 C8H14 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 96.0856 AuxInfo=1/0/N:1;2;3;4;7;8;15;19;5;6;9;10;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2284,-.1538,-.0253;.3295,1.2393,.0743;.494,-1.2055,-.0999;1.8276,1.2054,-.2804;-.208,1.937,-.5914;.1796,1.6215,1.1011;1.9722,-1.3416,-.1071;2.5586,.016,.3527;1.9308,1.1447,-1.3776;2.3054,2.1486,.0287;2.3256,-2.1528,.5496;2.323,-1.5919,-1.1233;2.4739,.0834,1.4509;3.6334,.0583,.114;-2.0911,-.1688,.0057;-2.1313,.3586,-.9481;-2.182,-1.251,.0223;-2.1042,.3815,.9474;-4.0936,-.0372,.0328;-4.4297,-.5583,-.8703;-4.4042,-.5363,.9572;-4.3249,1.0337,.0231; 4.5069431 0.9212357 0.7974193 -10.30321 -10.29301 -10.29206 -10.28330 -10.28192 -10.27835 -10.27293 -10.26692 -0.93317 -0.84662 -0.83349 -0.79848 -0.72805 -0.71077 -0.67553 -0.57098 -0.54948 -0.52939 -0.52184 -0.51550 -0.51057 -0.48139 -0.46956 -0.45637 -0.45496 -0.43633 -0.42291 -0.40775 -0.38168 -0.31525 -0.27604 0.01284 0.10175 0.11400 0.12780 0.14501 0.14810 0.16492 0.17460 0.17872 0.18122 0.18953 0.19672 0.20196 0.21397 0.21505 0.22557 0.23153 0.24420 0.26732 0.27363 0.28058 0.28616 0.29667 0.30122 0.30805 0.31471 0.32015 0.33436 0.35104 0.36442 0.37462 0.38473 0.39291 0.40043 0.40879 0.44882 0.45901 0.46272 0.46890 0.47800 0.48257 0.48623 0.49602 0.49948 0.50263 0.50521 0.51547 0.51958 0.52529 0.53417 0.54452 0.54859 0.55225 0.55665 0.56059 0.56900 0.58200 0.58885 0.59096 0.60063 0.62265 0.63634 0.65176 0.65621 0.70285 0.71524 0.74063 0.75236 0.76656 0.78259 0.80496 0.81369 0.81902 0.84039 0.86010 0.86791 0.89059 0.89862 0.90770 0.92001 0.93630 0.94975 0.96824 0.98555 0.99160 0.99886 1.00836 1.02339 1.02900 1.04978 1.06825 1.07312 1.07980 1.09122 1.09814 1.11652 1.11742 1.13484 1.14421 1.15171 1.16209 1.18976 1.19452 1.20461 1.21787 1.23341 1.24076 1.24583 1.25850 1.26609 1.27867 1.29810 1.30360 1.31645 1.33950 1.35723 1.36410 1.37770 1.38253 1.39078 1.40166 1.40475 1.42398 1.44089 1.44801 1.46838 1.47362 1.48532 1.49194 1.49494 1.50003 1.52046 1.52581 1.53141 1.53538 1.54549 1.55504 1.56494 1.57710 1.58316 1.58440 1.60050 1.60963 1.61727 1.62715 1.64441 1.67392 1.69179 1.70718 1.71744 1.73526 1.74693 1.75185 1.76382 1.78059 1.81078 1.82594 1.85318 1.90113 1.93428 1.95680 1.97180 2.01626 2.02669 2.12578 2.14136 2.22121 2.23603 2.24921 2.29194 2.32485 2.33517 2.35040 2.37863 2.40949 2.44224 2.44568 2.46265 2.50081 2.53241 2.54570 2.56024 2.58561 2.59338 2.62323 2.64009 2.64190 2.66688 2.67217 2.68761 2.70916 2.72862 2.74556 2.75280 2.76787 2.77681 2.78690 2.79320 2.81469 2.83456 2.84866 2.87959 2.89960 2.90779 2.91591 2.92787 2.93973 2.94852 2.95699 2.97339 2.98541 2.99935 3.01151 3.01690 3.02441 3.04591 3.06478 3.07250 3.09439 3.12008 3.12451 3.14072 3.14159 3.15423 3.17068 3.17815 3.18692 3.19005 3.21362 3.21628 3.22441 3.23640 3.24674 3.25062 3.25984 3.27606 3.28754 3.29446 3.30630 3.32214 3.33188 3.35941 3.36224 3.38169 3.39651 3.40146 3.42824 3.43561 3.45092 3.46544 3.46867 3.48986 3.49914 3.52072 3.54666 3.55213 3.55998 3.56973 3.58703 3.59213 3.59518 3.61984 3.64248 3.65368 3.67357 3.67998 3.69264 3.70475 3.71582 3.72888 3.75127 3.76414 3.77261 3.77888 3.78568 3.79663 3.80905 3.83817 3.85683 3.86034 3.87323 3.87785 3.90500 3.91870 3.92842 3.93398 3.94177 3.96336 3.97388 3.97962 3.98761 3.99863 4.00150 4.01004 4.02153 4.02729 4.03377 4.04836 4.06196 4.07519 4.07962 4.10451 4.11105 4.11707 4.12980 4.14387 4.15030 4.16236 4.16555 4.17681 4.19348 4.20542 4.21039 4.21813 4.23022 4.24159 4.27387 4.28045 4.30253 4.30603 4.31137 4.35027 4.36866 4.39083 4.40136 4.41800 4.41963 4.43064 4.45215 4.45587 4.47896 4.49167 4.50655 4.55769 4.55945 4.58439 4.60539 4.63121 4.65035 4.65628 4.67745 4.68435 4.71209 4.71951 4.73411 4.74976 4.78431 4.79833 4.81877 4.84258 4.84888 4.86098 4.87755 4.89627 4.94249 4.94448 4.97131 5.00537 5.02017 5.02336 5.04465 5.05283 5.07402 5.08474 5.08697 5.10857 5.13111 5.18082 5.18546 5.21810 5.24500 5.26893 5.29492 5.31508 5.34107 5.35372 5.36566 5.36900 5.39511 5.40386 5.41154 5.45838 5.48700 5.49695 5.50230 5.51150 5.53955 5.55812 5.58501 5.59983 5.61343 5.62793 5.63863 5.65163 5.65896 5.66321 5.67760 5.69597 5.76329 5.77248 5.81470 5.84448 5.86078 5.95537 6.20045 22.31559 23.22098 23.40290 23.43913 23.46587 23.52290 23.54681 24.11239 -10.30116 -10.29177 -10.29174 -10.28678 -10.28257 -10.28216 -10.27914 -10.25689 -0.93022 -0.84906 -0.82841 -0.80552 -0.73938 -0.70785 -0.67338 -0.56890 -0.54613 -0.53316 -0.52522 -0.51142 -0.51002 -0.48253 -0.47346 -0.45817 -0.45749 -0.44125 -0.41611 -0.40727 -0.39346 -0.31232 -0.24951 0.00805 0.10106 0.11488 0.13011 0.14504 0.14834 0.16396 0.17466 0.17788 0.18093 0.18785 0.19488 0.20070 0.21279 0.21463 0.22425 0.23288 0.24256 0.26775 0.27072 0.27909 0.28629 0.29802 0.30069 0.30692 0.31265 0.32004 0.33201 0.34758 0.36152 0.37515 0.38385 0.39410 0.40378 0.40867 0.44927 0.45892 0.46231 0.46784 0.47680 0.48390 0.48586 0.49546 0.49904 0.50313 0.50599 0.51464 0.51923 0.52474 0.53635 0.54149 0.54388 0.55113 0.55398 0.55950 0.56776 0.58149 0.58883 0.59052 0.60056 0.62308 0.63534 0.65060 0.65635 0.70330 0.71560 0.74025 0.74971 0.76633 0.78111 0.80448 0.81318 0.81860 0.84022 0.86262 0.86835 0.89116 0.89768 0.90795 0.92153 0.93800 0.94919 0.96860 0.98370 0.99108 0.99740 1.00742 1.01544 1.03011 1.04982 1.06826 1.07397 1.07868 1.09285 1.09755 1.11741 1.11970 1.13574 1.14376 1.15166 1.16148 1.19000 1.19473 1.20412 1.21791 1.23400 1.24341 1.24794 1.26034 1.26748 1.27966 1.29645 1.30513 1.31532 1.34126 1.35509 1.36289 1.37789 1.38094 1.38967 1.40270 1.40521 1.42464 1.44101 1.45067 1.46977 1.47352 1.48563 1.49144 1.49434 1.49878 1.52004 1.52357 1.52840 1.53361 1.54650 1.55282 1.56431 1.57791 1.58227 1.58426 1.60285 1.60590 1.61538 1.62361 1.64443 1.66899 1.69296 1.70417 1.72153 1.73892 1.74729 1.75306 1.76353 1.78101 1.81270 1.82429 1.85031 1.89936 1.93362 1.95706 1.97174 2.01811 2.02980 2.12462 2.14294 2.22167 2.23657 2.25240 2.29256 2.32540 2.33601 2.34925 2.37935 2.41017 2.43535 2.44429 2.46013 2.50060 2.53281 2.54838 2.55768 2.58599 2.59455 2.62488 2.63858 2.63996 2.66648 2.67608 2.68712 2.71018 2.72669 2.74590 2.75472 2.76936 2.77801 2.78751 2.79352 2.81461 2.83373 2.84511 2.88018 2.89888 2.90351 2.91471 2.92759 2.93902 2.94870 2.95499 2.97491 2.98522 3.00003 3.00945 3.01285 3.02261 3.03883 3.06199 3.07403 3.09231 3.11971 3.12620 3.13793 3.14206 3.15511 3.16704 3.17480 3.18370 3.18945 3.20274 3.21372 3.21897 3.23429 3.24370 3.25023 3.26109 3.28190 3.28719 3.29700 3.30869 3.32378 3.33207 3.35717 3.36266 3.38110 3.39918 3.40552 3.43096 3.43735 3.45530 3.46554 3.47793 3.49168 3.50055 3.52251 3.54502 3.55213 3.56200 3.56853 3.58302 3.58540 3.59830 3.62051 3.64236 3.65173 3.67501 3.67815 3.69303 3.70559 3.71637 3.73128 3.75074 3.76304 3.76797 3.77955 3.78669 3.79632 3.80992 3.83772 3.85555 3.86154 3.87523 3.88026 3.90727 3.91938 3.92717 3.93311 3.94320 3.96394 3.97346 3.97864 3.98623 3.99753 4.00048 4.00766 4.01971 4.02715 4.03262 4.04847 4.05976 4.07162 4.08058 4.10320 4.10976 4.11423 4.13049 4.14298 4.15314 4.16134 4.16715 4.17670 4.19377 4.20389 4.21008 4.22199 4.23036 4.24099 4.27397 4.28032 4.30330 4.30564 4.31241 4.35006 4.37070 4.39005 4.40285 4.41258 4.41837 4.42759 4.45237 4.45380 4.47864 4.49139 4.50757 4.55828 4.55906 4.58437 4.60572 4.63146 4.64995 4.65551 4.67296 4.68035 4.71355 4.72028 4.73592 4.75002 4.78278 4.79630 4.81889 4.84334 4.84805 4.86221 4.87748 4.89693 4.94357 4.94474 4.97349 5.00378 5.01552 5.02044 5.03980 5.05374 5.07418 5.08519 5.08673 5.11130 5.13187 5.17749 5.18264 5.21735 5.24507 5.27081 5.29549 5.31512 5.33698 5.34730 5.36238 5.36923 5.39212 5.40183 5.41238 5.45915 5.47713 5.49798 5.50330 5.51301 5.54017 5.55876 5.58460 5.59867 5.61224 5.62751 5.63372 5.64763 5.65812 5.66377 5.67796 5.69781 5.76452 5.77329 5.81542 5.84464 5.86199 5.95300 6.19875 22.31990 23.22478 23.40358 23.43931 23.46720 23.52239 23.53600 24.11419 1-A. 0.3139 1.1295 0.1055 1.1770 -50.5669 -52.5768 -51.7563 -0.5316 -0.0714 -0.0769 1.0664 -0.9435 -0.1230 -0.5316 -0.0714 -0.0769 19.8154 5.1184 0.4111 0.5210 -3.2083 -1.0809 -0.7528 1.7894 0.9142 0.4074 -1774.6682 -366.4713 -109.3088 2.5477 -1.8142 -1.9791 -2.1271 -1.1451 0.4314 -328.0471 -289.0755 -78.3817 0.3440 2.5904 -0.5091 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= 496 496 496 496 496 MxSgAt= 22 MxSgA2= 22. 1 open 1 0 1 -312.947226756944 -313.003577365922 -0.056350608978 -313.065616191710 -0.062038825788 -313.070317010173 -0.004700818463 -313.071285441996 -0.000968431823 -313.071635776781 -0.000350334785 -313.071781621725 -0.000145844944 -313.071847134884 -0.000065513159 -313.071870757943 -0.000023623058 -313.071893261005 -0.000022503063 -313.071894691577 -0.000001430572 -313.071894891232 -0.000000199656 -313.071895034948 -0.000000143716 -313.071895167007 -0.000000132059 -313.071895214802 -0.000000047795 -313.071895226797 -0.000000011994 -313.071895228094 -0.000000001297 -313.071895228510 -0.000000000416 -313.071895228605 -0.000000000095 -313.071895228635 -0.000000000030 -313.071895228646 -0.000000000010 -313.071895229 21 0.7109 3.110865345855e+02 -1.440887874194e+03 4.586777852410e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423976602 LenY= 64423728100 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. 0.7109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H C C H H H H H H C H H H C H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.18191 0.04623 0.24687 -0.01130 -0.00255 -0.00243 0.00867 0.02367 0.00037 0.00065 0.00469 0.00175 -0.00070 0.00275 -0.06746 -0.01894 -0.01667 -0.01840 -0.23035 0.00606 0.00602 0.00627 -102.25053 25.98652 138.76284 -6.35139 -5.69447 -5.43330 4.87389 13.30608 0.82747 1.45970 10.47567 3.91644 -1.55396 6.14626 -37.91683 -42.32812 -37.25695 -41.12351 -129.47824 13.53989 13.45047 14.00449 -36.48553 9.27264 49.51403 -2.26634 -2.03193 -1.93874 1.73913 4.74794 0.29526 0.52086 3.73798 1.39748 -0.55449 2.19314 -13.52967 -15.10373 -13.29421 -14.67389 -46.20106 4.83137 4.79946 4.99715 -34.10711 8.66817 46.28630 -2.11860 -1.89947 -1.81235 1.62576 4.43843 0.27601 0.48690 3.49431 1.30638 -0.51834 2.05017 -12.64769 -14.11914 -12.42758 -13.71733 -43.18929 4.51642 4.48659 4.67139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.317839 -0.022806 -0.135730 -0.016798 -0.001546 -0.004832 0.058991 -0.013807 -0.002630 -0.001622 0.009934 0.008420 -0.003109 0.004568 0.210496 -0.006667 0.004291 -0.007108 -0.658695 -0.001991 -0.001102 0.000588 0.287307 0.057172 0.376421 0.013002 0.000108 0.000754 -0.026774 0.039376 0.004128 0.002306 -0.004190 -0.007333 -0.000676 -0.001012 -0.098824 0.002566 0.002922 0.002672 0.328012 0.020670 0.022317 -0.041303 0.030532 -0.034366 -0.240692 0.003796 0.001438 0.004078 -0.032216 -0.025569 -0.001498 -0.000684 -0.005744 -0.001087 0.003785 -0.003556 -0.111672 0.004101 -0.007213 0.004437 0.330683 -0.018679 -0.021215 0.040715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.057067 0.029100 0.533717 0.002378 -0.004464 -0.002832 0.030548 0.037571 0.001164 0.000243 -0.007846 0.000573 0.004173 0.002268 -0.040283 -0.006209 0.004585 -0.005668 0.054541 -0.008797 -0.007379 0.015025 -0.002300 0.003087 0.036237 0.004712 0.004244 -0.002652 0.002056 0.010824 0.000471 0.000110 0.008991 -0.010020 0.001721 -0.001485 -0.004715 0.005665 -0.001026 -0.005277 0.013273 -0.017118 0.016671 0.000357 0.017582 0.008738 0.043657 0.000438 -0.001241 0.000609 -0.002367 0.019438 -0.002520 -0.000397 -0.003329 0.002397 0.004644 0.001570 0.001068 -0.005306 0.000059 0.005818 -0.000724 -0.034482 0.033762 0.000815 0.9957 0.093 0.0019 0.0044 -0.067 0.9977 -0.0929 0.9934 0.0671 -0.3232 0.0293 0.2938 -43.367 3.937 39.43 -15.474 1.405 14.069 -14.466 1.313 13.152 1 C 13 -0.1023 -0.0617 0.9928 0.9458 -0.3154 0.0779 0.3083 0.947 0.0906 -0.0352 -0.0323 0.0675 -4.727 -4.328 9.055 -1.687 -1.544 3.231 -1.577 -1.444 3.021 2 C 13 0.8467 -0.5311 -0.0324 -0.0038 -0.067 0.9977 0.532 0.8447 0.0587 -0.4719 -0.2438 0.7156 -63.32 -32.71 96.03 -22.594 -11.672 34.266 -21.121 -10.911 32.032 3 C 13 0.9752 -0.0719 -0.2095 0.2011 -0.1092 0.9735 0.0928 0.9914 0.092 -0.018 0.0047 0.0133 -2.413 0.633 1.78 -0.861 0.226 0.635 -0.805 0.211 0.594 4 C 13 0.7941 0.4892 -0.3607 -0.1096 0.6989 0.7068 0.5978 -0.5217 0.6086 -0.0062 -4.0E-4 0.0067 -3.321 -0.239 3.559 -1.185 -0.085 1.27 -1.108 -0.08 1.187 5 H 1 0.9164 0.3405 0.2103 -0.2346 0.8828 -0.4069 -0.3242 0.3236 0.8889 -0.0065 0.0012 0.0053 -3.464 0.654 2.81 -1.236 0.233 1.003 -1.156 0.218 0.937 6 H 1 -0.2773 0.8501 0.4476 0.1258 -0.4298 0.8941 0.9525 0.3042 0.0123 -0.038 -0.0308 0.0688 -5.097 -4.132 9.229 -1.819 -1.474 3.293 -1.7 -1.378 3.078 7 C 13 0.8842 -0.3862 -0.2627 0.1335 -0.3299 0.9345 0.4475 0.8614 0.2402 -0.0334 -0.0309 0.0643 -4.486 -4.144 8.631 -1.601 -1.479 3.08 -1.496 -1.382 2.879 8 C 13 0.7571 -0.3075 -0.5764 0.6425 0.1912 0.742 0.118 0.9321 -0.3423 -0.0035 -0.0017 0.0052 -1.847 -0.928 2.775 -0.659 -0.331 0.99 -0.616 -0.31 0.926 9 H 1 0.987 -0.0747 -0.1421 0.1502 0.117 0.9817 0.0567 0.9903 -0.1267 -0.0017 -7.0E-4 0.0024 -0.884 -0.381 1.265 -0.315 -0.136 0.451 -0.295 -0.127 0.422 10 H 1 -0.4393 -0.0829 0.8945 0.2968 0.9264 0.2316 0.8479 -0.3673 0.3824 -0.0099 -0.0075 0.0174 -5.256 -4.021 9.277 -1.876 -1.435 3.31 -1.753 -1.341 3.095 11 H 1 -0.3611 0.702 -0.6138 0.3996 0.7112 0.5783 0.8426 -0.0364 -0.5374 -0.0097 -0.0051 0.0148 -5.188 -2.701 7.889 -1.851 -0.964 2.815 -1.731 -0.901 2.631 12 H 1 0.7269 -0.6633 0.178 -0.6026 -0.4917 0.6285 0.3294 0.5641 0.7571 -0.0065 -0.0015 0.008 -3.465 -0.8 4.265 -1.237 -0.285 1.522 -1.156 -0.267 1.423 13 H 1 0.2476 -0.4836 0.8395 -0.2079 0.8198 0.5335 0.9463 0.3066 -0.1024 -0.0049 -6.0E-4 0.0055 -2.613 -0.301 2.915 -0.933 -0.108 1.04 -0.872 -0.101 0.972 14 H 1 0.0071 -0.0604 0.9982 0.1277 0.9901 0.059 0.9918 -0.1271 -0.0147 -0.1118 -0.104 0.2157 -14.998 -13.95 28.949 -5.352 -4.978 10.33 -5.003 -4.653 9.656 15 C 13 0.9112 0.3412 -0.2307 -0.0869 0.7068 0.7021 0.4026 -0.6197 0.6737 -0.0104 -0.0019 0.0124 -5.563 -1.036 6.599 -1.985 -0.37 2.355 -1.856 -0.346 2.201 16 H 1 0.1092 -0.0546 0.9925 -0.6419 0.7586 0.1123 0.759 0.6493 -0.0478 -0.0073 -9.0E-4 0.0083 -3.91 -0.506 4.416 -1.395 -0.181 1.576 -1.304 -0.169 1.473 17 H 1 0.9264 0.313 0.2093 -0.0861 0.7173 -0.6914 -0.3665 0.6225 0.6915 -0.0102 -0.0023 0.0125 -5.451 -1.204 6.655 -1.945 -0.43 2.375 -1.818 -0.402 2.22 18 H 1 0.9984 -0.055 -0.0134 0.0106 -0.0503 0.9987 0.0556 0.9972 0.0496 -0.6619 0.3309 0.331 -88.818 44.398 44.419 -31.692 15.842 15.85 -29.626 14.81 14.817 19 C 13 0.3933 0.4579 0.7973 0.919 -0.2203 -0.3269 0.026 0.8613 -0.5075 -0.0469 0.0062 0.0407 -25.038 3.311 21.727 -8.934 1.182 7.753 -8.352 1.105 7.247 20 H 1 -0.3693 -0.4392 0.8189 0.9284 -0.212 0.305 0.0397 0.873 0.4861 -0.0468 0.0061 0.0408 -24.992 3.233 21.759 -8.918 1.154 7.764 -8.336 1.078 7.258 21 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H C C H H H H H H C H H H C H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.18191 0.04623 0.24687 -0.01130 -0.00255 -0.00243 0.00867 0.02367 0.00037 0.00065 0.00469 0.00175 -0.00070 0.00275 -0.06746 -0.01894 -0.01667 -0.01840 -0.23035 0.00606 0.00602 0.00627 -102.25053 25.98652 138.76284 -6.35139 -5.69447 -5.43330 4.87389 13.30608 0.82747 1.45970 10.47567 3.91644 -1.55396 6.14626 -37.91683 -42.32812 -37.25695 -41.12351 -129.47824 13.53989 13.45047 14.00449 -36.48553 9.27264 49.51403 -2.26634 -2.03193 -1.93874 1.73913 4.74794 0.29526 0.52086 3.73798 1.39748 -0.55449 2.19314 -13.52967 -15.10373 -13.29421 -14.67389 -46.20106 4.83137 4.79946 4.99715 -34.10711 8.66817 46.28630 -2.11860 -1.89947 -1.81235 1.62576 4.43843 0.27601 0.48690 3.49431 1.30638 -0.51834 2.05017 -12.64769 -14.11914 -12.42758 -13.71733 -43.18929 4.51642 4.48659 4.67139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.317839 -0.022806 -0.135730 -0.016798 -0.001546 -0.004832 0.058991 -0.013807 -0.002630 -0.001622 0.009934 0.008420 -0.003109 0.004568 0.210496 -0.006667 0.004291 -0.007108 -0.658695 -0.001991 -0.001102 0.000588 0.287307 0.057172 0.376421 0.013002 0.000108 0.000754 -0.026774 0.039376 0.004128 0.002306 -0.004190 -0.007333 -0.000676 -0.001012 -0.098824 0.002566 0.002922 0.002672 0.328012 0.020670 0.022317 -0.041303 0.030532 -0.034366 -0.240692 0.003796 0.001438 0.004078 -0.032216 -0.025569 -0.001498 -0.000684 -0.005744 -0.001087 0.003785 -0.003556 -0.111672 0.004101 -0.007213 0.004437 0.330683 -0.018679 -0.021215 0.040715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.057067 0.029100 0.533717 0.002378 -0.004464 -0.002832 0.030548 0.037571 0.001164 0.000243 -0.007846 0.000573 0.004173 0.002268 -0.040283 -0.006209 0.004585 -0.005668 0.054541 -0.008797 -0.007379 0.015025 -0.002300 0.003087 0.036237 0.004712 0.004244 -0.002652 0.002056 0.010824 0.000471 0.000110 0.008991 -0.010020 0.001721 -0.001485 -0.004715 0.005665 -0.001026 -0.005277 0.013273 -0.017118 0.016671 0.000357 0.017582 0.008738 0.043657 0.000438 -0.001241 0.000609 -0.002367 0.019438 -0.002520 -0.000397 -0.003329 0.002397 0.004644 0.001570 0.001068 -0.005306 0.000059 0.005818 -0.000724 -0.034482 0.033762 0.000815 0.9957 0.093 0.0019 0.0044 -0.067 0.9977 -0.0929 0.9934 0.0671 -0.3232 0.0293 0.2938 -43.367 3.937 39.43 -15.474 1.405 14.069 -14.466 1.313 13.152 1 C 13 -0.1023 -0.0617 0.9928 0.9458 -0.3154 0.0779 0.3083 0.947 0.0906 -0.0352 -0.0323 0.0675 -4.727 -4.328 9.055 -1.687 -1.544 3.231 -1.577 -1.444 3.021 2 C 13 0.8467 -0.5311 -0.0324 -0.0038 -0.067 0.9977 0.532 0.8447 0.0587 -0.4719 -0.2438 0.7156 -63.32 -32.71 96.03 -22.594 -11.672 34.266 -21.121 -10.911 32.032 3 C 13 0.9752 -0.0719 -0.2095 0.2011 -0.1092 0.9735 0.0928 0.9914 0.092 -0.018 0.0047 0.0133 -2.413 0.633 1.78 -0.861 0.226 0.635 -0.805 0.211 0.594 4 C 13 0.7941 0.4892 -0.3607 -0.1096 0.6989 0.7068 0.5978 -0.5217 0.6086 -0.0062 -4.0E-4 0.0067 -3.321 -0.239 3.559 -1.185 -0.085 1.27 -1.108 -0.08 1.187 5 H 1 0.9164 0.3405 0.2103 -0.2346 0.8828 -0.4069 -0.3242 0.3236 0.8889 -0.0065 0.0012 0.0053 -3.464 0.654 2.81 -1.236 0.233 1.003 -1.156 0.218 0.937 6 H 1 -0.2773 0.8501 0.4476 0.1258 -0.4298 0.8941 0.9525 0.3042 0.0123 -0.038 -0.0308 0.0688 -5.097 -4.132 9.229 -1.819 -1.474 3.293 -1.7 -1.378 3.078 7 C 13 0.8842 -0.3862 -0.2627 0.1335 -0.3299 0.9345 0.4475 0.8614 0.2402 -0.0334 -0.0309 0.0643 -4.486 -4.144 8.631 -1.601 -1.479 3.08 -1.496 -1.382 2.879 8 C 13 0.7571 -0.3075 -0.5764 0.6425 0.1912 0.742 0.118 0.9321 -0.3423 -0.0035 -0.0017 0.0052 -1.847 -0.928 2.775 -0.659 -0.331 0.99 -0.616 -0.31 0.926 9 H 1 0.987 -0.0747 -0.1421 0.1502 0.117 0.9817 0.0567 0.9903 -0.1267 -0.0017 -7.0E-4 0.0024 -0.884 -0.381 1.265 -0.315 -0.136 0.451 -0.295 -0.127 0.422 10 H 1 -0.4393 -0.0829 0.8945 0.2968 0.9264 0.2316 0.8479 -0.3673 0.3824 -0.0099 -0.0075 0.0174 -5.256 -4.021 9.277 -1.876 -1.435 3.31 -1.753 -1.341 3.095 11 H 1 -0.3611 0.702 -0.6138 0.3996 0.7112 0.5783 0.8426 -0.0364 -0.5374 -0.0097 -0.0051 0.0148 -5.188 -2.701 7.889 -1.851 -0.964 2.815 -1.731 -0.901 2.631 12 H 1 0.7269 -0.6633 0.178 -0.6026 -0.4917 0.6285 0.3294 0.5641 0.7571 -0.0065 -0.0015 0.008 -3.465 -0.8 4.265 -1.237 -0.285 1.522 -1.156 -0.267 1.423 13 H 1 0.2476 -0.4836 0.8395 -0.2079 0.8198 0.5335 0.9463 0.3066 -0.1024 -0.0049 -6.0E-4 0.0055 -2.613 -0.301 2.915 -0.933 -0.108 1.04 -0.872 -0.101 0.972 14 H 1 0.0071 -0.0604 0.9982 0.1277 0.9901 0.059 0.9918 -0.1271 -0.0147 -0.1118 -0.104 0.2157 -14.998 -13.95 28.949 -5.352 -4.978 10.33 -5.003 -4.653 9.656 15 C 13 0.9112 0.3412 -0.2307 -0.0869 0.7068 0.7021 0.4026 -0.6197 0.6737 -0.0104 -0.0019 0.0124 -5.563 -1.036 6.599 -1.985 -0.37 2.355 -1.856 -0.346 2.201 16 H 1 0.1092 -0.0546 0.9925 -0.6419 0.7586 0.1123 0.759 0.6493 -0.0478 -0.0073 -9.0E-4 0.0083 -3.91 -0.506 4.416 -1.395 -0.181 1.576 -1.304 -0.169 1.473 17 H 1 0.9264 0.313 0.2093 -0.0861 0.7173 -0.6914 -0.3665 0.6225 0.6915 -0.0102 -0.0023 0.0125 -5.451 -1.204 6.655 -1.945 -0.43 2.375 -1.818 -0.402 2.22 18 H 1 0.9984 -0.055 -0.0134 0.0106 -0.0503 0.9987 0.0556 0.9972 0.0496 -0.6619 0.3309 0.331 -88.818 44.398 44.419 -31.692 15.842 15.85 -29.626 14.81 14.817 19 C 13 0.3933 0.4579 0.7973 0.919 -0.2203 -0.3269 0.026 0.8613 -0.5075 -0.0469 0.0062 0.0407 -25.038 3.311 21.727 -8.934 1.182 7.753 -8.352 1.105 7.247 20 H 1 -0.3693 -0.4392 0.8189 0.9284 -0.212 0.305 0.0397 0.873 0.4861 -0.0468 0.0061 0.0408 -24.992 3.233 21.759 -8.918 1.154 7.764 -8.336 1.078 7.258 21 H 1 PT14314.900S Sat Jun 20 06:10:24 2026 -10.30321 -10.29301 -10.29206 -10.28330 -10.28192 -10.27835 -10.27293 -10.26692 -0.93317 -0.84662 -0.83349 -0.79848 -0.72805 -0.71077 -0.67553 -0.57098 -0.54948 -0.52939 -0.52184 -0.51550 -0.51057 -0.48139 -0.46956 -0.45637 -0.45496 -0.43633 -0.42291 -0.40775 -0.38168 -0.31525 -0.27604 0.01284 0.10175 0.11400 0.12780 0.14501 0.14810 0.16492 0.17460 0.17872 0.18122 0.18953 0.19672 0.20196 0.21397 0.21505 0.22557 0.23153 0.24420 0.26732 0.27363 0.28058 0.28616 0.29667 0.30122 0.30805 0.31471 0.32015 0.33436 0.35104 0.36442 0.37462 0.38473 0.39291 0.40043 0.40879 0.44882 0.45901 0.46272 0.46890 0.47800 0.48257 0.48623 0.49602 0.49948 0.50263 0.50521 0.51547 0.51958 0.52529 0.53417 0.54452 0.54859 0.55225 0.55665 0.56059 0.56900 0.58200 0.58885 0.59096 0.60063 0.62265 0.63634 0.65176 0.65621 0.70285 0.71524 0.74063 0.75236 0.76656 0.78259 0.80496 0.81369 0.81902 0.84039 0.86010 0.86791 0.89059 0.89862 0.90770 0.92001 0.93630 0.94975 0.96824 0.98555 0.99160 0.99886 1.00836 1.02339 1.02900 1.04978 1.06825 1.07312 1.07980 1.09122 1.09814 1.11652 1.11742 1.13484 1.14421 1.15171 1.16209 1.18976 1.19452 1.20461 1.21787 1.23341 1.24076 1.24583 1.25850 1.26609 1.27867 1.29810 1.30360 1.31645 1.33950 1.35723 1.36410 1.37770 1.38253 1.39078 1.40166 1.40475 1.42398 1.44089 1.44801 1.46838 1.47362 1.48532 1.49194 1.49494 1.50003 1.52046 1.52581 1.53141 1.53538 1.54549 1.55504 1.56494 1.57710 1.58316 1.58440 1.60050 1.60963 1.61727 1.62715 1.64441 1.67392 1.69179 1.70718 1.71744 1.73526 1.74693 1.75185 1.76382 1.78059 1.81078 1.82594 1.85318 1.90113 1.93428 1.95680 1.97180 2.01626 2.02669 2.12578 2.14136 2.22121 2.23603 2.24921 2.29194 2.32485 2.33517 2.35040 2.37863 2.40949 2.44224 2.44568 2.46265 2.50081 2.53241 2.54570 2.56024 2.58561 2.59338 2.62323 2.64009 2.64190 2.66688 2.67217 2.68761 2.70916 2.72862 2.74556 2.75280 2.76787 2.77681 2.78690 2.79320 2.81469 2.83456 2.84866 2.87959 2.89960 2.90779 2.91591 2.92787 2.93973 2.94852 2.95699 2.97339 2.98541 2.99935 3.01151 3.01690 3.02441 3.04591 3.06478 3.07250 3.09439 3.12008 3.12451 3.14072 3.14159 3.15423 3.17068 3.17815 3.18692 3.19005 3.21362 3.21628 3.22441 3.23640 3.24674 3.25062 3.25984 3.27606 3.28754 3.29446 3.30630 3.32214 3.33188 3.35941 3.36224 3.38169 3.39651 3.40146 3.42824 3.43561 3.45092 3.46544 3.46867 3.48986 3.49914 3.52072 3.54666 3.55213 3.55998 3.56973 3.58703 3.59213 3.59518 3.61984 3.64248 3.65368 3.67357 3.67998 3.69264 3.70475 3.71582 3.72888 3.75127 3.76414 3.77261 3.77888 3.78568 3.79663 3.80905 3.83817 3.85683 3.86034 3.87323 3.87785 3.90500 3.91870 3.92842 3.93398 3.94177 3.96336 3.97388 3.97962 3.98761 3.99863 4.00150 4.01004 4.02153 4.02729 4.03377 4.04836 4.06196 4.07519 4.07962 4.10451 4.11105 4.11707 4.12980 4.14387 4.15030 4.16236 4.16555 4.17681 4.19348 4.20542 4.21039 4.21813 4.23022 4.24159 4.27387 4.28045 4.30253 4.30603 4.31137 4.35027 4.36866 4.39083 4.40136 4.41800 4.41963 4.43064 4.45215 4.45587 4.47896 4.49167 4.50655 4.55769 4.55945 4.58439 4.60539 4.63121 4.65035 4.65628 4.67745 4.68435 4.71209 4.71951 4.73411 4.74976 4.78431 4.79833 4.81877 4.84258 4.84888 4.86098 4.87755 4.89627 4.94249 4.94448 4.97131 5.00537 5.02017 5.02336 5.04465 5.05283 5.07402 5.08474 5.08697 5.10857 5.13111 5.18082 5.18546 5.21810 5.24500 5.26893 5.29492 5.31508 5.34107 5.35372 5.36566 5.36900 5.39511 5.40386 5.41154 5.45838 5.48700 5.49695 5.50230 5.51150 5.53955 5.55812 5.58501 5.59983 5.61343 5.62793 5.63863 5.65163 5.65896 5.66321 5.67760 5.69597 5.76329 5.77248 5.81470 5.84448 5.86078 5.95537 6.20045 22.31559 23.22098 23.40290 23.43913 23.46587 23.52290 23.54681 24.11239 -10.30116 -10.29177 -10.29174 -10.28678 -10.28257 -10.28216 -10.27914 -10.25689 -0.93022 -0.84906 -0.82841 -0.80552 -0.73938 -0.70785 -0.67338 -0.56890 -0.54613 -0.53316 -0.52522 -0.51142 -0.51002 -0.48253 -0.47346 -0.45817 -0.45749 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1.38094 1.38967 1.40270 1.40521 1.42464 1.44101 1.45067 1.46977 1.47352 1.48563 1.49144 1.49434 1.49878 1.52004 1.52357 1.52840 1.53361 1.54650 1.55282 1.56431 1.57791 1.58227 1.58426 1.60285 1.60590 1.61538 1.62361 1.64443 1.66899 1.69296 1.70417 1.72153 1.73892 1.74729 1.75306 1.76353 1.78101 1.81270 1.82429 1.85031 1.89936 1.93362 1.95706 1.97174 2.01811 2.02980 2.12462 2.14294 2.22167 2.23657 2.25240 2.29256 2.32540 2.33601 2.34925 2.37935 2.41017 2.43535 2.44429 2.46013 2.50060 2.53281 2.54838 2.55768 2.58599 2.59455 2.62488 2.63858 2.63996 2.66648 2.67608 2.68712 2.71018 2.72669 2.74590 2.75472 2.76936 2.77801 2.78751 2.79352 2.81461 2.83373 2.84511 2.88018 2.89888 2.90351 2.91471 2.92759 2.93902 2.94870 2.95499 2.97491 2.98522 3.00003 3.00945 3.01285 3.02261 3.03883 3.06199 3.07403 3.09231 3.11971 3.12620 3.13793 3.14206 3.15511 3.16704 3.17480 3.18370 3.18945 3.20274 3.21372 3.21897 3.23429 3.24370 3.25023 3.26109 3.28190 3.28719 3.29700 3.30869 3.32378 3.33207 3.35717 3.36266 3.38110 3.39918 3.40552 3.43096 3.43735 3.45530 3.46554 3.47793 3.49168 3.50055 3.52251 3.54502 3.55213 3.56200 3.56853 3.58302 3.58540 3.59830 3.62051 3.64236 3.65173 3.67501 3.67815 3.69303 3.70559 3.71637 3.73128 3.75074 3.76304 3.76797 3.77955 3.78669 3.79632 3.80992 3.83772 3.85555 3.86154 3.87523 3.88026 3.90727 3.91938 3.92717 3.93311 3.94320 3.96394 3.97346 3.97864 3.98623 3.99753 4.00048 4.00766 4.01971 4.02715 4.03262 4.04847 4.05976 4.07162 4.08058 4.10320 4.10976 4.11423 4.13049 4.14298 4.15314 4.16134 4.16715 4.17670 4.19377 4.20389 4.21008 4.22199 4.23036 4.24099 4.27397 4.28032 4.30330 4.30564 4.31241 4.35006 4.37070 4.39005 4.40285 4.41258 4.41837 4.42759 4.45237 4.45380 4.47864 4.49139 4.50757 4.55828 4.55906 4.58437 4.60572 4.63146 4.64995 4.65551 4.67296 4.68035 4.71355 4.72028 4.73592 4.75002 4.78278 4.79630 4.81889 4.84334 4.84805 4.86221 4.87748 4.89693 4.94357 4.94474 4.97349 5.00378 5.01552 5.02044 5.03980 5.05374 5.07418 5.08519 5.08673 5.11130 5.13187 5.17749 5.18264 5.21735 5.24507 5.27081 5.29549 5.31512 5.33698 5.34730 5.36238 5.36923 5.39212 5.40183 5.41238 5.45915 5.47713 5.49798 5.50330 5.51301 5.54017 5.55876 5.58460 5.59867 5.61224 5.62751 5.63372 5.64763 5.65812 5.66377 5.67796 5.69781 5.76452 5.77329 5.81542 5.84464 5.86199 5.95300 6.19875 22.31990 23.22478 23.40358 23.43931 23.46720 23.52239 23.53600 24.11419 1-A. 0.3139 1.1295 0.1055 1.1770 -50.5669 -52.5768 -51.7563 -0.5316 -0.0714 -0.0769 1.0664 -0.9435 -0.1230 -0.5316 -0.0714 -0.0769 19.8154 5.1184 0.4111 0.5210 -3.2083 -1.0809 -0.7528 1.7894 0.9142 0.4074 -1774.6682 -366.4713 -109.3088 2.5477 -1.8142 -1.9791 -2.1271 -1.1451 0.4314 -328.0471 -289.0755 -78.3817 0.3440 2.5904 -0.5091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-313.0718952 S2=0.710854 S2-1=0. S2A=0.128046 RMSD=4.844e-09 Dipole=0.1234959,0.4443781,0.0415091 Quadrupole=0.7928682,-0.7014472,-0.0914209,-0.3952192,-0.0530871,-0.0571946 PG=C01 [X(C8H14)] 0 -0.228413 -0.153807 -0.025312 0 0.329471 1.239332 0.074278 0 0.493994 -1.205457 -0.099878 0 1.82762 1.205359 -0.280391 0 -0.207967 1.936956 -0.591435 0 0.179593 1.621516 1.10111 0 1.972178 -1.341573 -0.107073 0 2.558633 0.015979 0.352693 0 1.930769 1.144654 -1.377626 0 2.305393 2.148597 0.028696 0 2.325605 -2.152828 0.549647 0 2.323 -1.591906 -1.123349 0 2.473871 0.083409 1.450875 0 3.633443 0.058332 0.114 0 -2.091138 -0.168765 0.005672 0 -2.131312 0.358575 -0.948075 0 -2.182009 -1.251003 0.022315 0 -2.104217 0.381506 0.947394 0 -4.093579 -0.037219 0.032764 0 -4.429672 -0.558297 -0.87032 0 -4.404165 -0.536308 0.957181 0 -4.324924 1.033698 0.023073