Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 34 34 447 (5D, 7F) def2TZVPP 57 C1[X(C8H12O)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 112.085 0 1 AuxInfo=1/0/N:1;2;3;10;11;12;13;16;21;4;5;6;7;8;9;14;15;17;18;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9364,-.5599,-.0952;-2.6028,.7742,-.0212;-3.6999,-.1971,.0693;-1.8991,-1.0901,-1.0456;-2.5335,1.3729,-.9359;-2.3502,1.3582,.8713;-1.7845,-1.1419,.8161;-4.3,-.4329,-.8116;-4.1161,-.4633,1.0425;.0604,-.1642,-.0901;.5383,1.1122,-.1321;.8682,-1.237,.1711;1.9563,1.2423,.3675;.0328,1.9371,-.6422;.5428,-2.217,.528;2.7675,.1026,-.2635;2.008,1.1621,1.4683;2.4148,2.2026,.0886;2.8279,.2596,-1.3554;3.7919,.0613,.1347;2.2071,-1.1809,-.0241; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_773_B-TS-cyclohexadiene-O-1-fo_tight_redo_stableSP/Gau-92564.inp" -scrdir="/fast/scratch/foo/job_773_B-TS-cyclohexadiene-O-1-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 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 -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 663 504 431.6766995417 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 -0.0116141676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;16;21;4;5;6;7;8;9;14;15;17;18;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9364,-.5599,-.0952;-2.6028,.7742,-.0212;-3.7,-.1971,.0693;-1.8991,-1.0901,-1.0456;-2.5335,1.3729,-.9359;-2.3502,1.3582,.8713;-1.7845,-1.1419,.8161;-4.3,-.4329,-.8116;-4.1161,-.4633,1.0425;.0604,-.1642,-.0901;.5383,1.1122,-.1321;.8682,-1.237,.1711;1.9563,1.2423,.3675;.0328,1.9371,-.6422;.5428,-2.217,.528;2.7675,.1026,-.2635;2.008,1.1621,1.4683;2.4148,2.2026,.0886;2.8279,.2595,-1.3554;3.7918,.0613,.1347;2.2071,-1.1809,-.0241; 0.000000 1.493081 0.000000 1.807945 1.468180 0.000000 1.088955 2.240575 2.298557 0.000000 2.190632 1.095363 2.199137 2.545764 0.000000 2.187299 1.096080 2.209977 3.141995 1.816492 0.000000 1.091905 2.245455 2.262541 1.865948 3.155074 2.563856 0.000000 2.472989 2.227626 1.091600 2.500132 2.529236 3.137138 3.078875 0.000000 2.460641 2.225563 1.091376 3.109357 3.128956 2.542724 2.438881 1.863416 0.000000 2.035613 2.824455 3.763826 2.368527 3.131419 3.008778 2.276110 4.427768 4.337652 0.000000 2.986917 3.161192 4.440509 3.409679 3.185894 3.067768 3.372787 5.124284 5.052323 1.363586 0.000000 2.897433 4.016148 4.686079 3.026518 4.428107 4.193257 2.731630 5.321817 5.118705 1.368135 2.391567 0.000000 4.314568 4.599526 5.844183 4.722472 4.676977 4.337465 4.458639 6.583156 6.343445 2.404651 1.509067 2.714738 0.000000 3.226765 2.946894 4.358297 3.613740 2.643892 2.881795 3.861289 4.941508 5.080722 2.172786 1.093744 3.381493 2.280881 0.000000 3.046425 4.375300 4.721308 3.115903 4.949069 4.611833 2.579753 5.331920 5.004547 2.197438 3.393983 1.092488 3.740381 4.345787 0.000000 4.753287 5.417479 6.482902 4.879687 5.492297 5.390259 4.840959 7.108842 7.029201 2.725742 2.450599 2.364511 1.534610 3.314682 3.310022 0.000000 4.579059 4.860848 6.031987 5.163085 5.142833 4.403240 4.485147 6.894327 6.350398 2.825023 2.173370 2.955968 1.104858 2.992685 3.801203 2.167605 0.000000 5.157315 5.218041 6.568781 5.544194 5.120808 4.902116 5.417458 7.269375 7.118243 3.343179 2.181432 3.772263 1.100085 2.505660 4.819769 2.158319 1.775305 0.000000 4.995829 5.615788 6.697101 4.925681 5.491785 5.742662 5.287133 7.182034 7.381857 3.072426 2.732306 2.900078 2.166569 3.336982 3.860311 1.104750 3.075738 2.455885 0.000000 5.766442 6.436125 7.496544 5.925054 6.547970 6.320558 5.745246 8.161939 7.977176 3.745059 3.429409 3.199221 2.195004 4.272324 3.987703 1.099860 2.484431 2.546306 1.785775 0.000000 4.190390 5.192043 5.989121 4.232333 5.461333 5.293197 4.079255 6.597064 6.452565 2.376260 2.838109 1.354234 2.467472 3.851217 2.036677 1.420888 2.785111 3.391811 2.057366 2.019896 0.000000 C8H12O 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 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;16;21;4;5;6;7;8;9;14;15;17;18;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9364,-.5599,-.0952;-2.6028,.7742,-.0212;-3.7,-.1971,.0693;-1.8991,-1.0901,-1.0456;-2.5335,1.3729,-.9359;-2.3502,1.3582,.8713;-1.7845,-1.1419,.8161;-4.3,-.4329,-.8116;-4.1161,-.4633,1.0425;.0604,-.1642,-.0901;.5383,1.1122,-.1321;.8682,-1.237,.1711;1.9563,1.2423,.3675;.0328,1.9371,-.6422;.5428,-2.217,.528;2.7675,.1026,-.2635;2.008,1.1621,1.4683;2.4148,2.2026,.0886;2.8279,.2595,-1.3554;3.7918,.0613,.1347;2.2071,-1.1809,-.0241; 4.1890678 0.8159371 0.7082084 -19.27867 -10.33592 -10.33210 -10.31193 -10.29421 -10.28849 -10.28808 -10.27941 -10.26975 -1.16842 -0.93074 -0.89868 -0.86022 -0.73720 -0.73026 -0.70367 -0.68391 -0.61468 -0.58845 -0.58103 -0.55787 -0.53534 -0.52368 -0.50227 -0.47415 -0.47043 -0.46360 -0.44189 -0.43832 -0.42605 -0.40048 -0.34865 -0.33247 -0.23454 0.01316 0.11450 0.12255 0.13204 0.13904 0.14370 0.16010 0.16560 0.17573 0.18080 0.18557 0.19308 0.20191 0.21871 0.22766 0.23154 0.24113 0.24621 0.26305 0.27753 0.27965 0.29812 0.30575 0.30662 0.30974 0.32103 0.34547 0.35145 0.36000 0.36841 0.37687 0.38552 0.40147 0.40734 0.42162 0.43743 0.44405 0.45148 0.45912 0.46442 0.48165 0.48324 0.48940 0.49619 0.49935 0.49999 0.50389 0.51536 0.52386 0.53036 0.54131 0.54934 0.56083 0.56906 0.57578 0.57864 0.59115 0.59553 0.62600 0.63300 0.64770 0.66499 0.67939 0.69065 0.70365 0.71745 0.72464 0.75013 0.78530 0.79602 0.80886 0.81562 0.84161 0.84616 0.85149 0.87678 0.87956 0.88925 0.92273 0.93360 0.94847 0.95453 0.96190 0.97974 0.99100 0.99332 1.01276 1.02012 1.02927 1.03099 1.06108 1.07237 1.07450 1.08059 1.09505 1.11058 1.11778 1.12382 1.13526 1.14786 1.16850 1.17196 1.18412 1.19403 1.20329 1.21950 1.23515 1.23689 1.25090 1.25844 1.27830 1.28411 1.29297 1.30007 1.32480 1.33798 1.36196 1.37448 1.39408 1.39897 1.41678 1.42454 1.43166 1.43618 1.45775 1.45867 1.47917 1.48608 1.49635 1.50688 1.52344 1.53213 1.53995 1.54822 1.55705 1.56851 1.58012 1.59198 1.60137 1.61324 1.62680 1.62899 1.64361 1.66696 1.67633 1.68947 1.70722 1.71897 1.72613 1.74335 1.76345 1.76969 1.80702 1.83585 1.85074 1.88081 1.89946 1.95134 1.96973 1.99469 2.01915 2.02691 2.04179 2.05050 2.09027 2.17142 2.19770 2.20351 2.23842 2.24153 2.28109 2.30227 2.33933 2.34643 2.37394 2.39693 2.43540 2.45954 2.49893 2.51911 2.52799 2.53987 2.56373 2.59117 2.59414 2.61949 2.65347 2.66494 2.67398 2.68083 2.71300 2.72263 2.75023 2.76362 2.78825 2.79349 2.80508 2.82843 2.84123 2.86045 2.86360 2.87946 2.88242 2.90623 2.92075 2.93599 2.94407 2.94678 2.97168 2.98188 2.99956 3.01906 3.03077 3.03425 3.05370 3.07580 3.08351 3.08735 3.10283 3.10500 3.11526 3.12591 3.14320 3.15714 3.16641 3.17548 3.18466 3.19545 3.20845 3.22721 3.23536 3.24222 3.25357 3.26415 3.27661 3.28507 3.29773 3.30434 3.31857 3.32918 3.34704 3.35530 3.36816 3.38155 3.40509 3.40917 3.42842 3.43533 3.43967 3.44696 3.45883 3.48684 3.51349 3.51865 3.53697 3.54623 3.55696 3.57650 3.58439 3.60024 3.61181 3.63571 3.66404 3.67145 3.68865 3.69931 3.70578 3.71819 3.72038 3.73174 3.73970 3.75740 3.76954 3.77616 3.79263 3.81341 3.83016 3.85453 3.87014 3.87981 3.88654 3.90211 3.90651 3.92118 3.93760 3.95345 3.97119 3.98099 3.98554 4.00198 4.00848 4.01556 4.02249 4.04966 4.05775 4.06100 4.06955 4.08413 4.09896 4.12035 4.13199 4.13688 4.14924 4.16729 4.17859 4.19172 4.20672 4.22230 4.23163 4.25709 4.27166 4.28026 4.28762 4.30363 4.30415 4.33244 4.33528 4.34731 4.36409 4.36966 4.39171 4.39494 4.42439 4.43611 4.46459 4.48467 4.50014 4.52730 4.53397 4.57189 4.57291 4.60632 4.61879 4.63536 4.63968 4.67277 4.68316 4.71874 4.75057 4.76023 4.76421 4.78176 4.79237 4.82436 4.82951 4.84882 4.88043 4.89058 4.91790 4.92924 4.95156 4.97685 4.98021 4.99355 5.02427 5.04404 5.08051 5.09977 5.13155 5.14996 5.15802 5.20008 5.20619 5.23667 5.24207 5.25398 5.29499 5.30312 5.35646 5.35863 5.41581 5.42680 5.43320 5.45411 5.48286 5.50201 5.51066 5.53637 5.57079 5.57629 5.59765 5.60805 5.61001 5.63460 5.64140 5.69403 5.71463 5.72169 5.73451 5.75017 5.76544 5.92248 5.93205 6.00860 6.10336 6.11777 6.16734 6.55592 6.69316 6.83020 6.91226 7.08862 7.33535 7.50121 22.69388 23.17344 23.28457 23.43568 23.44360 23.46976 23.62674 23.78110 44.35275 -19.27670 -10.33558 -10.32676 -10.31087 -10.29462 -10.29382 -10.28933 -10.27932 -10.27365 -1.16336 -0.93785 -0.89670 -0.85844 -0.74200 -0.71910 -0.70899 -0.68925 -0.61043 -0.58858 -0.58305 -0.55480 -0.53970 -0.52314 -0.49944 -0.47447 -0.46753 -0.46571 -0.44400 -0.43700 -0.41870 -0.40022 -0.37322 -0.32177 -0.23769 0.01339 0.11373 0.12376 0.13288 0.13936 0.14695 0.16199 0.16756 0.17427 0.18076 0.18470 0.19046 0.19651 0.21898 0.22773 0.23077 0.24166 0.24595 0.26352 0.27763 0.27916 0.29752 0.30034 0.30620 0.31040 0.32070 0.34704 0.35155 0.36107 0.36160 0.37695 0.38474 0.40289 0.41042 0.42005 0.43730 0.44461 0.45184 0.45634 0.46340 0.47955 0.48191 0.48913 0.49662 0.49879 0.50042 0.50356 0.51595 0.52295 0.52929 0.54049 0.54679 0.55999 0.56918 0.57562 0.57756 0.58962 0.59460 0.62388 0.63179 0.64534 0.66574 0.67796 0.69207 0.70146 0.71688 0.72425 0.74972 0.78567 0.79604 0.80911 0.81601 0.84080 0.84497 0.85140 0.87644 0.87754 0.89224 0.92261 0.93292 0.94874 0.95397 0.96208 0.97901 0.98733 0.99270 1.01151 1.02148 1.02831 1.03110 1.05680 1.07277 1.07823 1.08182 1.09532 1.10998 1.11820 1.12287 1.13396 1.14610 1.16626 1.17244 1.18440 1.19418 1.20426 1.21938 1.23346 1.23670 1.25241 1.25683 1.27618 1.28383 1.29219 1.29685 1.32584 1.33769 1.36214 1.37470 1.39518 1.39719 1.41626 1.42293 1.43120 1.43550 1.45689 1.45860 1.47767 1.48796 1.49577 1.50594 1.52383 1.53495 1.54137 1.54976 1.55531 1.56710 1.58063 1.59038 1.59977 1.61450 1.62443 1.63184 1.64433 1.66537 1.67545 1.69225 1.70724 1.71833 1.72648 1.74760 1.76132 1.77049 1.80856 1.83389 1.84556 1.87984 1.90004 1.95208 1.97032 1.99660 2.02223 2.02836 2.04088 2.04965 2.09420 2.16855 2.19809 2.20418 2.23246 2.24255 2.28187 2.30524 2.33930 2.34495 2.37407 2.39908 2.43377 2.45702 2.49775 2.52026 2.52471 2.54199 2.56257 2.58991 2.59224 2.61927 2.65049 2.66658 2.67526 2.68092 2.71286 2.72483 2.74943 2.76169 2.78929 2.79399 2.80342 2.82708 2.84218 2.86187 2.86452 2.88118 2.88212 2.90817 2.92070 2.93538 2.94409 2.94735 2.97237 2.98166 2.99970 3.01586 3.03011 3.03325 3.04993 3.07576 3.07837 3.08686 3.10291 3.10415 3.11513 3.12764 3.14087 3.15771 3.16731 3.17401 3.18354 3.19351 3.20708 3.22743 3.23718 3.24543 3.25331 3.26428 3.27699 3.28423 3.29880 3.30268 3.31934 3.33205 3.34561 3.35472 3.37175 3.38349 3.40143 3.40630 3.42622 3.43202 3.44017 3.44899 3.46089 3.48306 3.51200 3.52037 3.53470 3.54440 3.55732 3.57171 3.58728 3.60072 3.60887 3.63566 3.66489 3.67238 3.68860 3.69940 3.70660 3.71605 3.71848 3.73088 3.73928 3.75596 3.76993 3.77522 3.79115 3.81398 3.82720 3.85427 3.87083 3.87806 3.88575 3.90211 3.90592 3.92172 3.93861 3.95229 3.97022 3.98037 3.98456 4.00116 4.00699 4.01392 4.02383 4.04745 4.05510 4.06129 4.06854 4.08240 4.09634 4.11790 4.13204 4.13701 4.14870 4.16476 4.17811 4.19241 4.20916 4.22172 4.22972 4.25519 4.27129 4.27984 4.28593 4.30043 4.30409 4.33068 4.33385 4.34616 4.36278 4.36776 4.39093 4.39451 4.42291 4.43437 4.46316 4.48448 4.49927 4.52625 4.53232 4.57170 4.57323 4.60367 4.61851 4.63471 4.63776 4.66961 4.68111 4.71715 4.74943 4.76144 4.76356 4.78009 4.79455 4.82390 4.83060 4.84320 4.88263 4.89156 4.91716 4.93033 4.95185 4.97711 4.97991 4.99185 5.02111 5.04315 5.08023 5.10138 5.13107 5.15070 5.15883 5.19898 5.20095 5.23593 5.24116 5.25423 5.29370 5.30573 5.35756 5.35967 5.41339 5.42653 5.43477 5.45444 5.48187 5.50184 5.51202 5.53419 5.57342 5.57565 5.59691 5.60786 5.61054 5.63396 5.64125 5.69486 5.71238 5.72097 5.73356 5.75153 5.76675 5.92167 5.93147 6.01314 6.10021 6.12343 6.17196 6.55850 6.69335 6.83723 6.91919 7.09593 7.33616 7.50297 22.68483 23.18147 23.28671 23.42950 23.44328 23.47050 23.62539 23.78201 44.35459 1-A. -0.3231 0.9132 0.0225 0.9689 -53.8175 -55.3729 -54.9026 4.1517 0.2445 -1.3462 0.8802 -0.6752 -0.2050 4.1517 0.2445 -1.3462 25.6642 -2.8538 0.0915 1.9889 6.9214 -2.3861 -1.2780 -1.6127 0.1791 0.2330 -1740.7740 -353.0190 -108.7003 33.6415 6.1376 -5.4002 -9.2938 -0.6555 0.8329 -373.9591 -289.6375 -78.1564 -2.6170 1.1327 -1.0178 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 -386.907911691984 -386.988493518253 -0.080581826269 -387.036439593373 -0.047946075120 -387.100539350033 -0.064099756660 -387.104388929174 -0.003849579141 -387.105720701484 -0.001331772309 -387.106124026736 -0.000403325252 -387.106261286241 -0.000137259505 -387.106314792944 -0.000053506703 -387.106332195159 -0.000017402215 -387.106342794148 -0.000010598989 -387.106398750068 -0.000055955920 -387.106400435047 -0.000001684978 -387.106400612265 -0.000000177219 -387.106400690008 -0.000000077743 -387.106400805498 -0.000000115490 -387.106400869676 -0.000000064178 -387.106400888589 -0.000000018913 -387.106400891317 -0.000000002728 -387.106400892073 -0.000000000756 -387.106400892282 -0.000000000209 -387.106400892328 -0.000000000046 -387.106400892335 -0.000000000007 -387.106400892 23 0.6947 3.849282207235e+02 -1.763652427985e+03 5.599527209953e+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. 0.6947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H H H C C C C H H C H H H H O 13 13 13 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 -0.10603 -0.00223 -0.07399 -0.00919 -0.00105 -0.00120 -0.01213 0.00459 0.00503 -0.30695 0.03829 0.01231 -0.03174 -0.01017 -0.00847 0.02163 0.00776 -0.00046 0.00217 0.00303 0.01077 -59.59916 -1.25299 -41.58696 -20.54590 -2.35124 -2.68988 -27.10631 10.25511 11.23239 -172.53803 21.52206 6.92196 -17.84072 -22.73164 -18.92520 12.15749 17.35360 -1.02485 4.84431 6.77545 -3.26557 -21.26646 -0.44710 -14.83926 -7.33129 -0.83898 -0.95981 -9.67221 3.65928 4.00799 -61.56586 7.67960 2.46993 -6.36601 -8.11121 -6.75298 4.33809 6.19220 -0.36569 1.72857 2.41765 -1.16524 -19.88014 -0.41795 -13.87192 -6.85338 -0.78429 -0.89725 -9.04169 3.42074 3.74672 -57.55249 7.17899 2.30892 -5.95102 -7.58246 -6.31277 4.05530 5.78854 -0.34185 1.61589 2.26005 -1.08928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.158938 -0.005749 -0.117729 -0.003486 0.003733 0.004062 -0.000538 0.001507 0.010583 -0.395177 -0.121680 -0.245910 -0.027320 -0.008053 -0.026464 0.000038 0.000804 0.003532 -0.002027 0.002818 -0.320105 -0.078979 -0.026848 -0.136507 -0.003042 -0.003319 -0.003934 -0.005252 0.011952 0.011420 0.346318 -0.274574 -0.224770 0.015916 -0.002440 0.019389 0.011707 0.001140 -0.001835 -0.000350 -0.000847 -0.177669 -0.079959 0.032597 0.254236 0.006528 -0.000414 -0.000128 0.005790 -0.013459 -0.022002 0.048859 0.396253 0.470680 0.011404 0.010492 0.007075 -0.011745 -0.001944 -0.001697 0.002378 -0.001971 0.497774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.067597 0.047941 0.388518 0.001420 -0.001048 -0.001198 0.001158 0.008804 0.010906 -0.133347 -0.089826 0.057429 -0.003099 -0.032402 0.023627 -0.014052 -0.001061 0.002363 -0.000533 0.002570 0.069933 -0.021582 0.002245 0.041775 0.001192 0.004218 -0.003911 0.002407 -0.025106 0.021369 -0.054429 -0.314823 0.115982 -0.013215 0.002042 -0.003519 -0.006386 0.003224 0.000345 -0.003580 0.000893 0.114580 -0.008042 -0.002948 -0.042541 -0.000688 0.004986 -0.004605 0.001267 -0.015329 0.013633 -0.052074 0.132859 0.228532 -0.001647 -0.013138 -0.006533 -0.001064 0.001250 0.002327 -0.000344 0.000849 0.119725 -0.2409 0.9595 0.1462 0.1219 -0.1195 0.9853 0.9629 0.2552 -0.0882 -0.0972 -0.0817 0.1788 -13.04 -10.957 23.998 -4.653 -3.91 8.563 -4.35 -3.655 8.005 1 C 13 -0.6261 0.7789 0.0377 0.4934 0.3582 0.7926 -0.6038 -0.5148 0.6086 -0.0655 0.0327 0.0329 -8.793 4.383 4.41 -3.138 1.564 1.574 -2.933 1.462 1.471 2 C 13 -0.6965 0.7135 0.0767 0.0065 -0.1007 0.9949 0.7176 0.6934 0.0655 -0.5203 0.2588 0.2615 -69.825 34.73 35.094 -24.915 12.393 12.523 -23.291 11.585 11.706 3 C 13 0.7608 -0.6382 -0.1182 0.6398 0.768 -0.028 0.1086 -0.0543 0.9926 -0.0049 -0.0018 0.0067 -2.594 -0.978 3.573 -0.926 -0.349 1.275 -0.865 -0.326 1.192 4 H 1 0.2886 0.7222 -0.6286 -0.5734 0.6561 0.4906 0.7667 0.2189 0.6035 -0.0081 0.0013 0.0068 -4.31 0.706 3.603 -1.538 0.252 1.286 -1.438 0.236 1.202 5 H 1 0.2686 0.7633 0.5875 -0.5319 0.626 -0.5703 0.8031 0.1593 -0.5742 -0.0079 0.0013 0.0066 -4.215 0.682 3.532 -1.504 0.243 1.26 -1.406 0.228 1.178 6 H 1 -0.1927 0.9789 -0.0684 0.9251 0.158 -0.3453 0.3272 0.1298 0.936 -0.0056 -0.0012 0.0068 -2.971 -0.661 3.632 -1.06 -0.236 1.296 -0.991 -0.22 1.212 7 H 1 0.5466 0.171 0.8198 -0.598 0.765 0.2391 0.5863 0.6209 -0.5204 -0.0334 3.0E-4 0.0331 -17.818 0.15 17.669 -6.358 0.053 6.305 -5.943 0.05 5.894 8 H 1 -0.3903 -0.1778 0.9034 -0.6176 0.7782 -0.1137 0.6828 0.6023 0.4135 -0.0339 8.0E-4 0.0331 -18.096 0.412 17.684 -6.457 0.147 6.31 -6.036 0.138 5.899 9 H 1 0.9754 0.1771 0.131 -0.1512 0.1053 0.9829 -0.1603 0.9785 -0.1295 -0.4267 0.0517 0.375 -57.259 6.931 50.328 -20.431 2.473 17.958 -19.099 2.312 16.788 10 C 13 0.4857 0.8726 0.0519 0.7641 -0.4526 0.4597 -0.4246 0.1836 0.8866 -0.3167 -0.2579 0.5745 -42.495 -34.604 77.098 -15.163 -12.347 27.511 -14.175 -11.542 25.717 11 C 13 -0.4782 0.8592 -0.1816 0.8642 0.4235 -0.2718 0.1566 0.2869 0.9451 -0.305 -0.2542 0.5593 -40.934 -34.117 75.05 -14.606 -12.174 26.78 -13.654 -11.38 25.034 12 C 13 0.9527 0.0723 0.2952 -0.2888 0.5182 0.805 0.0948 0.8522 -0.5146 -0.0316 0.0151 0.0166 -4.247 2.024 2.223 -1.515 0.722 0.793 -1.417 0.675 0.741 13 C 13 0.7107 0.6866 0.1532 -0.4172 0.2361 0.8776 -0.5664 0.6877 -0.4543 -0.0389 0.006 0.0329 -20.762 3.194 17.568 -7.408 1.14 6.269 -6.925 1.066 5.86 14 H 1 0.9216 -0.3879 0.0163 0.0975 0.2719 0.9574 0.3758 0.8807 -0.2884 -0.0365 0.0049 0.0316 -19.459 2.594 16.866 -6.943 0.925 6.018 -6.491 0.865 5.626 15 H 1 0.5509 0.3019 0.778 -0.6128 -0.4865 0.6227 -0.5665 0.8198 0.0831 -0.0167 -0.0046 0.0213 -2.238 -0.621 2.859 -0.799 -0.222 1.02 -0.747 -0.207 0.954 16 C 13 -0.536 -0.2756 0.7979 -0.0359 0.9518 0.3047 0.8434 -0.1347 0.5201 -0.0045 0.0016 0.003 -2.423 0.843 1.58 -0.865 0.301 0.564 -0.808 0.281 0.527 17 H 1 -0.1976 0.7539 -0.6265 -0.3949 0.5238 0.7548 0.8972 0.3965 0.1942 -0.0044 -3.0E-4 0.0047 -2.341 -0.14 2.481 -0.835 -0.05 0.885 -0.781 -0.047 0.828 18 H 1 0.8606 0.1651 0.4818 -0.1483 0.9862 -0.0731 -0.4873 -0.0086 0.8732 -0.0041 -2.0E-4 0.0044 -2.206 -0.131 2.336 -0.787 -0.047 0.834 -0.736 -0.044 0.779 19 H 1 0.2076 -0.6766 0.7065 -0.4486 0.5759 0.6834 0.8693 0.4588 0.184 -0.0025 -0.0018 0.0044 -1.345 -0.983 2.328 -0.48 -0.351 0.831 -0.449 -0.328 0.776 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 H H H H H H C C C C H H C H H H H O 13 13 13 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 -0.10603 -0.00223 -0.07399 -0.00919 -0.00105 -0.00120 -0.01213 0.00459 0.00503 -0.30695 0.03829 0.01231 -0.03174 -0.01017 -0.00847 0.02163 0.00776 -0.00046 0.00217 0.00303 0.01077 -59.59916 -1.25299 -41.58696 -20.54590 -2.35124 -2.68988 -27.10631 10.25511 11.23239 -172.53803 21.52206 6.92196 -17.84072 -22.73164 -18.92520 12.15749 17.35360 -1.02485 4.84431 6.77545 -3.26557 -21.26646 -0.44710 -14.83926 -7.33129 -0.83898 -0.95981 -9.67221 3.65928 4.00799 -61.56586 7.67960 2.46993 -6.36601 -8.11121 -6.75298 4.33809 6.19220 -0.36569 1.72857 2.41765 -1.16524 -19.88014 -0.41795 -13.87192 -6.85338 -0.78429 -0.89725 -9.04169 3.42074 3.74672 -57.55249 7.17899 2.30892 -5.95102 -7.58246 -6.31277 4.05530 5.78854 -0.34185 1.61589 2.26005 -1.08928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.158938 -0.005749 -0.117729 -0.003486 0.003733 0.004062 -0.000538 0.001507 0.010583 -0.395177 -0.121680 -0.245910 -0.027320 -0.008053 -0.026464 0.000038 0.000804 0.003532 -0.002027 0.002818 -0.320105 -0.078979 -0.026848 -0.136507 -0.003042 -0.003319 -0.003934 -0.005252 0.011952 0.011420 0.346318 -0.274574 -0.224770 0.015916 -0.002440 0.019389 0.011707 0.001140 -0.001835 -0.000350 -0.000847 -0.177669 -0.079959 0.032597 0.254236 0.006528 -0.000414 -0.000128 0.005790 -0.013459 -0.022002 0.048859 0.396253 0.470680 0.011404 0.010492 0.007075 -0.011745 -0.001944 -0.001697 0.002378 -0.001971 0.497774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.067597 0.047941 0.388518 0.001420 -0.001048 -0.001198 0.001158 0.008804 0.010906 -0.133347 -0.089826 0.057429 -0.003099 -0.032402 0.023627 -0.014052 -0.001061 0.002363 -0.000533 0.002570 0.069933 -0.021582 0.002245 0.041775 0.001192 0.004218 -0.003911 0.002407 -0.025106 0.021369 -0.054429 -0.314823 0.115982 -0.013215 0.002042 -0.003519 -0.006386 0.003224 0.000345 -0.003580 0.000893 0.114580 -0.008042 -0.002948 -0.042541 -0.000688 0.004986 -0.004605 0.001267 -0.015329 0.013633 -0.052074 0.132859 0.228532 -0.001647 -0.013138 -0.006533 -0.001064 0.001250 0.002327 -0.000344 0.000849 0.119725 -0.2409 0.9595 0.1462 0.1219 -0.1195 0.9853 0.9629 0.2552 -0.0882 -0.0972 -0.0817 0.1788 -13.04 -10.957 23.998 -4.653 -3.91 8.563 -4.35 -3.655 8.005 1 C 13 -0.6261 0.7789 0.0377 0.4934 0.3582 0.7926 -0.6038 -0.5148 0.6086 -0.0655 0.0327 0.0329 -8.793 4.383 4.41 -3.138 1.564 1.574 -2.933 1.462 1.471 2 C 13 -0.6965 0.7135 0.0767 0.0065 -0.1007 0.9949 0.7176 0.6934 0.0655 -0.5203 0.2588 0.2615 -69.825 34.73 35.094 -24.915 12.393 12.523 -23.291 11.585 11.706 3 C 13 0.7608 -0.6382 -0.1182 0.6398 0.768 -0.028 0.1086 -0.0543 0.9926 -0.0049 -0.0018 0.0067 -2.594 -0.978 3.573 -0.926 -0.349 1.275 -0.865 -0.326 1.192 4 H 1 0.2886 0.7222 -0.6286 -0.5734 0.6561 0.4906 0.7667 0.2189 0.6035 -0.0081 0.0013 0.0068 -4.31 0.706 3.603 -1.538 0.252 1.286 -1.438 0.236 1.202 5 H 1 0.2686 0.7633 0.5875 -0.5319 0.626 -0.5703 0.8031 0.1593 -0.5742 -0.0079 0.0013 0.0066 -4.215 0.682 3.532 -1.504 0.243 1.26 -1.406 0.228 1.178 6 H 1 -0.1927 0.9789 -0.0684 0.9251 0.158 -0.3453 0.3272 0.1298 0.936 -0.0056 -0.0012 0.0068 -2.971 -0.661 3.632 -1.06 -0.236 1.296 -0.991 -0.22 1.212 7 H 1 0.5466 0.171 0.8198 -0.598 0.765 0.2391 0.5863 0.6209 -0.5204 -0.0334 3.0E-4 0.0331 -17.818 0.15 17.669 -6.358 0.053 6.305 -5.943 0.05 5.894 8 H 1 -0.3903 -0.1778 0.9034 -0.6176 0.7782 -0.1137 0.6828 0.6023 0.4135 -0.0339 8.0E-4 0.0331 -18.096 0.412 17.684 -6.457 0.147 6.31 -6.036 0.138 5.899 9 H 1 0.9754 0.1771 0.131 -0.1512 0.1053 0.9829 -0.1603 0.9785 -0.1295 -0.4267 0.0517 0.375 -57.259 6.931 50.328 -20.431 2.473 17.958 -19.099 2.312 16.788 10 C 13 0.4857 0.8726 0.0519 0.7641 -0.4526 0.4597 -0.4246 0.1836 0.8866 -0.3167 -0.2579 0.5745 -42.495 -34.604 77.098 -15.163 -12.347 27.511 -14.175 -11.542 25.717 11 C 13 -0.4782 0.8592 -0.1816 0.8642 0.4235 -0.2718 0.1566 0.2869 0.9451 -0.305 -0.2542 0.5593 -40.934 -34.117 75.05 -14.606 -12.174 26.78 -13.654 -11.38 25.034 12 C 13 0.9527 0.0723 0.2952 -0.2888 0.5182 0.805 0.0948 0.8522 -0.5146 -0.0316 0.0151 0.0166 -4.247 2.024 2.223 -1.515 0.722 0.793 -1.417 0.675 0.741 13 C 13 0.7107 0.6866 0.1532 -0.4172 0.2361 0.8776 -0.5664 0.6877 -0.4543 -0.0389 0.006 0.0329 -20.762 3.194 17.568 -7.408 1.14 6.269 -6.925 1.066 5.86 14 H 1 0.9216 -0.3879 0.0163 0.0975 0.2719 0.9574 0.3758 0.8807 -0.2884 -0.0365 0.0049 0.0316 -19.459 2.594 16.866 -6.943 0.925 6.018 -6.491 0.865 5.626 15 H 1 0.5509 0.3019 0.778 -0.6128 -0.4865 0.6227 -0.5665 0.8198 0.0831 -0.0167 -0.0046 0.0213 -2.238 -0.621 2.859 -0.799 -0.222 1.02 -0.747 -0.207 0.954 16 C 13 -0.536 -0.2756 0.7979 -0.0359 0.9518 0.3047 0.8434 -0.1347 0.5201 -0.0045 0.0016 0.003 -2.423 0.843 1.58 -0.865 0.301 0.564 -0.808 0.281 0.527 17 H 1 -0.1976 0.7539 -0.6265 -0.3949 0.5238 0.7548 0.8972 0.3965 0.1942 -0.0044 -3.0E-4 0.0047 -2.341 -0.14 2.481 -0.835 -0.05 0.885 -0.781 -0.047 0.828 18 H 1 0.8606 0.1651 0.4818 -0.1483 0.9862 -0.0731 -0.4873 -0.0086 0.8732 -0.0041 -2.0E-4 0.0044 -2.206 -0.131 2.336 -0.787 -0.047 0.834 -0.736 -0.044 0.779 19 H 1 0.2076 -0.6766 0.7065 -0.4486 0.5759 0.6834 0.8693 0.4588 0.184 -0.0025 -0.0018 0.0044 -1.345 -0.983 2.328 -0.48 -0.351 0.831 -0.449 -0.328 0.776 20 H 1 PT12125.300S Sat Jun 20 04:22:39 2026 -19.27867 -10.33592 -10.33210 -10.31193 -10.29421 -10.28849 -10.28808 -10.27941 -10.26975 -1.16842 -0.93074 -0.89868 -0.86022 -0.73720 -0.73026 -0.70367 -0.68391 -0.61468 -0.58845 -0.58103 -0.55787 -0.53534 -0.52368 -0.50227 -0.47415 -0.47043 -0.46360 -0.44189 -0.43832 -0.42605 -0.40048 -0.34865 -0.33247 -0.23454 0.01316 0.11450 0.12255 0.13204 0.13904 0.14370 0.16010 0.16560 0.17573 0.18080 0.18557 0.19308 0.20191 0.21871 0.22766 0.23154 0.24113 0.24621 0.26305 0.27753 0.27965 0.29812 0.30575 0.30662 0.30974 0.32103 0.34547 0.35145 0.36000 0.36841 0.37687 0.38552 0.40147 0.40734 0.42162 0.43743 0.44405 0.45148 0.45912 0.46442 0.48165 0.48324 0.48940 0.49619 0.49935 0.49999 0.50389 0.51536 0.52386 0.53036 0.54131 0.54934 0.56083 0.56906 0.57578 0.57864 0.59115 0.59553 0.62600 0.63300 0.64770 0.66499 0.67939 0.69065 0.70365 0.71745 0.72464 0.75013 0.78530 0.79602 0.80886 0.81562 0.84161 0.84616 0.85149 0.87678 0.87956 0.88925 0.92273 0.93360 0.94847 0.95453 0.96190 0.97974 0.99100 0.99332 1.01276 1.02012 1.02927 1.03099 1.06108 1.07237 1.07450 1.08059 1.09505 1.11058 1.11778 1.12382 1.13526 1.14786 1.16850 1.17196 1.18412 1.19403 1.20329 1.21950 1.23515 1.23689 1.25090 1.25844 1.27830 1.28411 1.29297 1.30007 1.32480 1.33798 1.36196 1.37448 1.39408 1.39897 1.41678 1.42454 1.43166 1.43618 1.45775 1.45867 1.47917 1.48608 1.49635 1.50688 1.52344 1.53213 1.53995 1.54822 1.55705 1.56851 1.58012 1.59198 1.60137 1.61324 1.62680 1.62899 1.64361 1.66696 1.67633 1.68947 1.70722 1.71897 1.72613 1.74335 1.76345 1.76969 1.80702 1.83585 1.85074 1.88081 1.89946 1.95134 1.96973 1.99469 2.01915 2.02691 2.04179 2.05050 2.09027 2.17142 2.19770 2.20351 2.23842 2.24153 2.28109 2.30227 2.33933 2.34643 2.37394 2.39693 2.43540 2.45954 2.49893 2.51911 2.52799 2.53987 2.56373 2.59117 2.59414 2.61949 2.65347 2.66494 2.67398 2.68083 2.71300 2.72263 2.75023 2.76362 2.78825 2.79349 2.80508 2.82843 2.84123 2.86045 2.86360 2.87946 2.88242 2.90623 2.92075 2.93599 2.94407 2.94678 2.97168 2.98188 2.99956 3.01906 3.03077 3.03425 3.05370 3.07580 3.08351 3.08735 3.10283 3.10500 3.11526 3.12591 3.14320 3.15714 3.16641 3.17548 3.18466 3.19545 3.20845 3.22721 3.23536 3.24222 3.25357 3.26415 3.27661 3.28507 3.29773 3.30434 3.31857 3.32918 3.34704 3.35530 3.36816 3.38155 3.40509 3.40917 3.42842 3.43533 3.43967 3.44696 3.45883 3.48684 3.51349 3.51865 3.53697 3.54623 3.55696 3.57650 3.58439 3.60024 3.61181 3.63571 3.66404 3.67145 3.68865 3.69931 3.70578 3.71819 3.72038 3.73174 3.73970 3.75740 3.76954 3.77616 3.79263 3.81341 3.83016 3.85453 3.87014 3.87981 3.88654 3.90211 3.90651 3.92118 3.93760 3.95345 3.97119 3.98099 3.98554 4.00198 4.00848 4.01556 4.02249 4.04966 4.05775 4.06100 4.06955 4.08413 4.09896 4.12035 4.13199 4.13688 4.14924 4.16729 4.17859 4.19172 4.20672 4.22230 4.23163 4.25709 4.27166 4.28026 4.28762 4.30363 4.30415 4.33244 4.33528 4.34731 4.36409 4.36966 4.39171 4.39494 4.42439 4.43611 4.46459 4.48467 4.50014 4.52730 4.53397 4.57189 4.57291 4.60632 4.61879 4.63536 4.63968 4.67277 4.68316 4.71874 4.75057 4.76023 4.76421 4.78176 4.79237 4.82436 4.82951 4.84882 4.88043 4.89058 4.91790 4.92924 4.95156 4.97685 4.98021 4.99355 5.02427 5.04404 5.08051 5.09977 5.13155 5.14996 5.15802 5.20008 5.20619 5.23667 5.24207 5.25398 5.29499 5.30312 5.35646 5.35863 5.41581 5.42680 5.43320 5.45411 5.48286 5.50201 5.51066 5.53637 5.57079 5.57629 5.59765 5.60805 5.61001 5.63460 5.64140 5.69403 5.71463 5.72169 5.73451 5.75017 5.76544 5.92248 5.93205 6.00860 6.10336 6.11777 6.16734 6.55592 6.69316 6.83020 6.91226 7.08862 7.33535 7.50121 22.69388 23.17344 23.28457 23.43568 23.44360 23.46976 23.62674 23.78110 44.35275 -19.27670 -10.33558 -10.32676 -10.31087 -10.29462 -10.29382 -10.28933 -10.27932 -10.27365 -1.16336 -0.93785 -0.89670 -0.85844 -0.74200 -0.71910 -0.70899 -0.68925 -0.61043 -0.58858 -0.58305 -0.55480 -0.53970 -0.52314 -0.49944 -0.47447 -0.46753 -0.46571 -0.44400 -0.43700 -0.41870 -0.40022 -0.37322 -0.32177 -0.23769 0.01339 0.11373 0.12376 0.13288 0.13936 0.14695 0.16199 0.16756 0.17427 0.18076 0.18470 0.19046 0.19651 0.21898 0.22773 0.23077 0.24166 0.24595 0.26352 0.27763 0.27916 0.29752 0.30034 0.30620 0.31040 0.32070 0.34704 0.35155 0.36107 0.36160 0.37695 0.38474 0.40289 0.41042 0.42005 0.43730 0.44461 0.45184 0.45634 0.46340 0.47955 0.48191 0.48913 0.49662 0.49879 0.50042 0.50356 0.51595 0.52295 0.52929 0.54049 0.54679 0.55999 0.56918 0.57562 0.57756 0.58962 0.59460 0.62388 0.63179 0.64534 0.66574 0.67796 0.69207 0.70146 0.71688 0.72425 0.74972 0.78567 0.79604 0.80911 0.81601 0.84080 0.84497 0.85140 0.87644 0.87754 0.89224 0.92261 0.93292 0.94874 0.95397 0.96208 0.97901 0.98733 0.99270 1.01151 1.02148 1.02831 1.03110 1.05680 1.07277 1.07823 1.08182 1.09532 1.10998 1.11820 1.12287 1.13396 1.14610 1.16626 1.17244 1.18440 1.19418 1.20426 1.21938 1.23346 1.23670 1.25241 1.25683 1.27618 1.28383 1.29219 1.29685 1.32584 1.33769 1.36214 1.37470 1.39518 1.39719 1.41626 1.42293 1.43120 1.43550 1.45689 1.45860 1.47767 1.48796 1.49577 1.50594 1.52383 1.53495 1.54137 1.54976 1.55531 1.56710 1.58063 1.59038 1.59977 1.61450 1.62443 1.63184 1.64433 1.66537 1.67545 1.69225 1.70724 1.71833 1.72648 1.74760 1.76132 1.77049 1.80856 1.83389 1.84556 1.87984 1.90004 1.95208 1.97032 1.99660 2.02223 2.02836 2.04088 2.04965 2.09420 2.16855 2.19809 2.20418 2.23246 2.24255 2.28187 2.30524 2.33930 2.34495 2.37407 2.39908 2.43377 2.45702 2.49775 2.52026 2.52471 2.54199 2.56257 2.58991 2.59224 2.61927 2.65049 2.66658 2.67526 2.68092 2.71286 2.72483 2.74943 2.76169 2.78929 2.79399 2.80342 2.82708 2.84218 2.86187 2.86452 2.88118 2.88212 2.90817 2.92070 2.93538 2.94409 2.94735 2.97237 2.98166 2.99970 3.01586 3.03011 3.03325 3.04993 3.07576 3.07837 3.08686 3.10291 3.10415 3.11513 3.12764 3.14087 3.15771 3.16731 3.17401 3.18354 3.19351 3.20708 3.22743 3.23718 3.24543 3.25331 3.26428 3.27699 3.28423 3.29880 3.30268 3.31934 3.33205 3.34561 3.35472 3.37175 3.38349 3.40143 3.40630 3.42622 3.43202 3.44017 3.44899 3.46089 3.48306 3.51200 3.52037 3.53470 3.54440 3.55732 3.57171 3.58728 3.60072 3.60887 3.63566 3.66489 3.67238 3.68860 3.69940 3.70660 3.71605 3.71848 3.73088 3.73928 3.75596 3.76993 3.77522 3.79115 3.81398 3.82720 3.85427 3.87083 3.87806 3.88575 3.90211 3.90592 3.92172 3.93861 3.95229 3.97022 3.98037 3.98456 4.00116 4.00699 4.01392 4.02383 4.04745 4.05510 4.06129 4.06854 4.08240 4.09634 4.11790 4.13204 4.13701 4.14870 4.16476 4.17811 4.19241 4.20916 4.22172 4.22972 4.25519 4.27129 4.27984 4.28593 4.30043 4.30409 4.33068 4.33385 4.34616 4.36278 4.36776 4.39093 4.39451 4.42291 4.43437 4.46316 4.48448 4.49927 4.52625 4.53232 4.57170 4.57323 4.60367 4.61851 4.63471 4.63776 4.66961 4.68111 4.71715 4.74943 4.76144 4.76356 4.78009 4.79455 4.82390 4.83060 4.84320 4.88263 4.89156 4.91716 4.93033 4.95185 4.97711 4.97991 4.99185 5.02111 5.04315 5.08023 5.10138 5.13107 5.15070 5.15883 5.19898 5.20095 5.23593 5.24116 5.25423 5.29370 5.30573 5.35756 5.35967 5.41339 5.42653 5.43477 5.45444 5.48187 5.50184 5.51202 5.53419 5.57342 5.57565 5.59691 5.60786 5.61054 5.63396 5.64125 5.69486 5.71238 5.72097 5.73356 5.75153 5.76675 5.92167 5.93147 6.01314 6.10021 6.12343 6.17196 6.55850 6.69335 6.83723 6.91919 7.09593 7.33616 7.50297 22.68483 23.18147 23.28671 23.42950 23.44328 23.47050 23.62539 23.78201 44.35459 1-A. -0.3231 0.9132 0.0225 0.9689 -53.8175 -55.3729 -54.9026 4.1517 0.2445 -1.3462 0.8802 -0.6752 -0.2050 4.1517 0.2445 -1.3462 25.6642 -2.8538 0.0915 1.9889 6.9214 -2.3861 -1.2780 -1.6127 0.1791 0.2330 -1740.7740 -353.0190 -108.7003 33.6415 6.1376 -5.4002 -9.2938 -0.6555 0.8329 -373.9591 -289.6375 -78.1564 -2.6170 1.1327 -1.0178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(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=-387.1064009 S2=0.69471 S2-1=0. S2A=0.201429 RMSD=5.071e-09 Dipole=-0.1271041,0.3592613,0.0088397 Quadrupole=0.6544011,-0.5020141,-0.152387,3.086695,0.181774,-1.0008934 PG=C01 [X(C8H12O1)] 0 -1.936426 -0.559871 -0.095199 0 -2.602773 0.774221 -0.021225 0 -3.699954 -0.197144 0.069306 0 -1.899137 -1.090103 -1.045613 0 -2.533457 1.372925 -0.935866 0 -2.350226 1.358181 0.871301 0 -1.784522 -1.141877 0.816092 0 -4.299968 -0.432908 -0.811596 0 -4.11613 -0.463281 1.042481 0 0.06035 -0.164169 -0.090115 0 0.538342 1.112203 -0.132127 0 0.868155 -1.237028 0.171071 0 1.956328 1.242302 0.367545 0 0.032792 1.937116 -0.642238 0 0.542768 -2.21697 0.527957 0 2.767454 0.102634 -0.263534 0 2.00795 1.16211 1.468279 0 2.414752 2.202623 0.088586 0 2.827892 0.259545 -1.355413 0 3.791847 0.061325 0.134719 0 2.207073 -1.180947 -0.024127