Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 48 48 627 (5D, 7F) def2TZVPP 81 C1[X(C12H16O)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 160.1278 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0519,-.1544,.0877;1.607,-.4196,1.4683;2.4717,-.9459,.3765;3.5832,-.1012,-.1994;2.9898,1.3167,-.3633;1.4882,1.1053,-.6458;1.4035,-1.5086,-.4884;1.0384,-1.1445,2.0671;1.9713,.4334,2.0512;4.4798,-.1034,.4393;3.8826,-.5169,-1.1742;3.4944,1.9041,-1.1457;3.1147,1.8808,.5746;.8764,1.9643,-.3351;1.302,.9631,-1.7223;1.6005,-1.5693,-1.5651;.8078,-2.3504,-.0998;-1.0855,-.0226,.1955;-1.6607,1.1568,.5117;-1.733,-1.0429,-.4065;-3.0055,1.3168,-.1625;-1.3645,1.7837,1.3591;-1.307,-1.8084,-1.0579;-3.7828,.0162,.1168;-2.9031,1.4593,-1.252;-3.5853,2.1658,.2298;-4.0117,-.0431,1.1952;-4.7336,-.0127,-.4374;-3.0787,-1.1632,-.2588; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_781_J-TS-cyclohexadiene-O-1-fo_tight_redo_stableSP/Gau-101001.inp" -scrdir="/fast/scratch/foo/job_781_J-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 22 23 24 25 26 27 28 29 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 1 1 1 1 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 -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 708 A 627 A 935 708 792.5330303376 29 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 -0.0214649704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0519,-.1544,.0877;1.607,-.4196,1.4683;2.4717,-.9459,.3765;3.5832,-.1012,-.1994;2.9898,1.3167,-.3633;1.4882,1.1053,-.6458;1.4035,-1.5086,-.4884;1.0384,-1.1445,2.0671;1.9713,.4334,2.0512;4.4798,-.1034,.4393;3.8826,-.5169,-1.1742;3.4944,1.9041,-1.1457;3.1147,1.8808,.5746;.8764,1.9643,-.3351;1.302,.9632,-1.7222;1.6005,-1.5693,-1.5651;.8078,-2.3504,-.0998;-1.0855,-.0226,.1955;-1.6607,1.1568,.5117;-1.733,-1.0429,-.4065;-3.0055,1.3168,-.1625;-1.3645,1.7837,1.3591;-1.307,-1.8084,-1.0579;-3.7828,.0161,.1168;-2.9031,1.4594,-1.252;-3.5853,2.1658,.2298;-4.0117,-.0431,1.1952;-4.7336,-.0127,-.4374;-3.0787,-1.1633,-.2588; 0.000000 1.511426 0.000000 1.650921 1.488817 0.000000 2.548056 2.605391 1.510201 0.000000 2.474461 2.877813 2.436173 1.545694 0.000000 1.521595 2.609385 2.493919 2.458389 1.542494 0.000000 1.513080 2.248566 1.485171 2.610593 3.242518 2.619972 0.000000 2.213253 1.098814 2.225255 3.563947 3.971486 3.553028 2.607029 0.000000 2.246315 1.095506 2.226499 2.819448 2.765421 2.821096 3.247059 1.833169 0.000000 3.446296 3.067928 2.178651 1.100914 2.209288 3.404153 3.506998 3.946815 3.029727 0.000000 3.120318 3.488607 2.139924 1.101199 2.194661 2.940019 2.756650 4.357637 3.867710 1.769505 0.000000 3.424076 3.974260 3.388977 2.219043 1.100775 2.216466 4.055825 5.064387 3.834424 2.740999 2.452068 0.000000 2.938420 2.892078 2.905673 2.178708 1.101601 2.176295 3.942864 3.961288 2.362831 2.412243 3.065438 1.761802 0.000000 2.167524 3.077124 3.394128 3.407520 2.210638 1.099412 3.515939 3.932077 3.039169 4.226099 3.987181 2.741350 2.417584 0.000000 2.141835 3.490643 3.068749 2.941997 2.195508 1.101641 2.764402 4.344077 3.868771 3.988524 3.024914 2.454437 3.066484 1.762861 0.000000 2.243840 3.243993 2.217578 2.819849 3.420993 2.830396 1.096244 3.699926 4.150433 3.802281 2.543234 3.978293 4.332942 3.810928 2.554777 0.000000 2.217537 2.612637 2.228944 3.573772 4.275318 3.564164 1.102113 2.490577 3.705471 4.338644 3.737640 5.139297 4.866251 4.321644 3.722413 1.840019 0.000000 2.144196 3.004513 3.679491 4.686026 4.326020 2.933286 2.978442 3.045073 3.604929 5.571287 5.177075 5.146526 4.626978 2.842205 3.217138 3.564637 3.015074 0.000000 3.042532 3.752029 4.638491 5.439305 4.734799 3.355277 4.182536 3.873040 4.010547 6.268911 6.030818 5.466278 4.830393 2.793823 3.715575 4.730716 4.332212 1.349733 0.000000 2.964728 3.880583 4.278082 5.402946 5.279657 3.879239 3.171997 3.716131 4.684178 6.340184 5.692170 6.046251 5.745555 3.982069 3.868734 3.568190 2.873957 1.350037 2.384700 0.000000 4.323122 5.191271 5.950567 6.739606 5.998660 4.524551 5.246737 5.232791 5.518040 7.642585 7.199378 6.600008 6.190171 3.939227 4.594841 5.613540 5.290925 2.368227 1.512798 2.691997 0.000000 3.348384 3.700834 4.809593 5.519187 4.705885 3.552193 4.681286 3.853524 3.664653 6.209967 6.264366 5.467902 4.548486 2.815041 4.156769 5.346485 4.892710 2.166700 1.094945 3.353005 2.286043 0.000000 3.100434 4.098979 4.132756 5.250263 5.358277 4.058670 2.785849 3.963212 5.043739 6.215792 5.349070 6.069889 5.985571 4.418433 3.863926 2.961043 2.384100 2.192997 3.373612 1.091777 3.667966 4.329979 0.000000 4.837841 5.573729 6.333375 7.373730 6.913094 5.436164 5.439611 5.328690 6.084877 8.269837 7.791598 7.623423 7.159822 5.070244 5.489527 5.858558 5.169305 2.698745 2.441425 2.365810 1.540804 3.242805 3.292267 0.000000 4.476725 5.592066 6.109432 6.753876 5.961261 4.447074 5.285685 5.773374 5.976879 7.733726 7.068014 6.413838 6.303033 3.921727 4.260343 5.436257 5.441765 2.755922 2.178444 2.888792 1.103546 3.048012 3.641942 2.174949 0.000000 5.187171 5.931063 6.811037 7.530590 6.656168 5.256564 6.237364 5.975960 6.098664 8.380870 8.058313 7.216809 6.714906 4.501743 5.398379 6.638109 6.309054 3.322510 2.191248 3.759151 1.100361 2.520535 4.758504 2.161669 1.777666 0.000000 5.184503 5.637889 6.596910 7.722080 7.300639 5.912465 5.857222 5.241818 6.062639 8.525334 8.255774 8.100184 7.407604 5.501289 6.144913 6.437827 5.498079 3.092311 2.726581 2.959295 2.169149 3.220461 3.938123 1.104033 3.078177 2.448063 0.000000 5.811012 6.633246 7.310875 8.320642 7.837342 6.324898 6.316990 6.392894 7.165699 9.255499 8.662279 8.477965 8.136690 5.948979 6.247563 6.619317 6.023793 3.702579 3.422167 3.172627 2.197642 4.219607 3.918099 1.100860 2.486215 2.551406 1.785353 0.000000 4.266101 5.048870 5.590803 6.746243 6.556496 5.113969 4.501338 4.728651 5.778173 7.664324 7.050838 7.307567 6.951200 5.042753 5.084681 4.875039 4.066868 2.340958 2.826115 1.359060 2.483030 3.773641 2.047884 1.424044 2.809870 3.402638 2.059011 2.023468 0.000000 C12H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0519,-.1544,.0877;1.607,-.4196,1.4683;2.4717,-.9459,.3765;3.5832,-.1012,-.1994;2.9898,1.3167,-.3633;1.4882,1.1053,-.6458;1.4035,-1.5086,-.4884;1.0384,-1.1445,2.0671;1.9713,.4334,2.0512;4.4798,-.1034,.4393;3.8826,-.5169,-1.1742;3.4944,1.9041,-1.1457;3.1147,1.8808,.5746;.8764,1.9643,-.3351;1.302,.9632,-1.7222;1.6005,-1.5693,-1.5651;.8078,-2.3504,-.0998;-1.0855,-.0226,.1955;-1.6607,1.1568,.5117;-1.733,-1.0429,-.4065;-3.0055,1.3168,-.1625;-1.3645,1.7837,1.3591;-1.307,-1.8084,-1.0579;-3.7828,.0161,.1168;-2.9031,1.4594,-1.252;-3.5853,2.1658,.2298;-4.0117,-.0431,1.1952;-4.7336,-.0127,-.4374;-3.0787,-1.1633,-.2588; 2.0131549 0.4416025 0.4014675 -19.27092 -10.33102 -10.32626 -10.31907 -10.30766 -10.30356 -10.29977 -10.29385 -10.28842 -10.28779 -10.28597 -10.27329 -10.26677 -1.15913 -1.03188 -0.89664 -0.88299 -0.85473 -0.81281 -0.78995 -0.72549 -0.72010 -0.70600 -0.64559 -0.62109 -0.60856 -0.58429 -0.57838 -0.55982 -0.55267 -0.52649 -0.51038 -0.50783 -0.50081 -0.49089 -0.46521 -0.46070 -0.45558 -0.44289 -0.43524 -0.42524 -0.42325 -0.41151 -0.39696 -0.39008 -0.33647 -0.31239 -0.23033 0.01512 0.10215 0.11979 0.12829 0.13194 0.14223 0.14858 0.15095 0.15395 0.16257 0.16811 0.16931 0.18238 0.18341 0.18814 0.19508 0.19611 0.20754 0.22058 0.22435 0.22941 0.23671 0.24648 0.25038 0.25314 0.26945 0.27668 0.27903 0.29056 0.29400 0.29778 0.30259 0.30787 0.32205 0.32568 0.33456 0.34779 0.35368 0.36344 0.37383 0.38197 0.38671 0.39854 0.41384 0.41958 0.42419 0.43648 0.44036 0.44439 0.45041 0.45935 0.46370 0.46731 0.47149 0.47356 0.48021 0.48194 0.48929 0.49155 0.49486 0.49673 0.50124 0.50303 0.50594 0.51074 0.51204 0.52067 0.52307 0.53458 0.54118 0.54494 0.55059 0.55641 0.56400 0.57073 0.57446 0.58540 0.59210 0.59805 0.60882 0.61709 0.62479 0.62834 0.64738 0.65929 0.66457 0.66839 0.69306 0.69796 0.70598 0.71512 0.73054 0.74653 0.76338 0.76705 0.78226 0.78887 0.79959 0.81848 0.82967 0.83829 0.84422 0.86098 0.86959 0.87131 0.88666 0.88783 0.90699 0.91531 0.92533 0.93377 0.94278 0.94696 0.96338 0.97005 0.98245 0.99695 1.00949 1.01324 1.01875 1.03240 1.03690 1.03937 1.04443 1.05954 1.07468 1.08137 1.09034 1.09792 1.10454 1.11878 1.12242 1.12885 1.13522 1.13631 1.14836 1.15336 1.17051 1.17123 1.17347 1.17708 1.18812 1.19902 1.20231 1.21308 1.22278 1.22668 1.24003 1.24845 1.25410 1.25740 1.26517 1.26883 1.28531 1.29565 1.30391 1.30779 1.31308 1.33055 1.33740 1.34715 1.35248 1.35801 1.36888 1.38312 1.38747 1.40602 1.40945 1.41354 1.41970 1.43816 1.45261 1.46320 1.46633 1.47660 1.48693 1.49051 1.49548 1.50496 1.52106 1.52640 1.53383 1.54132 1.54623 1.55163 1.55558 1.56176 1.57957 1.58516 1.60993 1.61658 1.62260 1.63151 1.64301 1.64965 1.65885 1.65996 1.67264 1.68348 1.69004 1.70617 1.72067 1.72711 1.73296 1.75146 1.76254 1.77756 1.77936 1.79424 1.79653 1.82211 1.83891 1.84448 1.86059 1.87009 1.89065 1.89442 1.90519 1.91902 1.93932 1.95337 1.97057 1.97273 1.99548 2.02519 2.02828 2.05185 2.05695 2.06308 2.09827 2.12399 2.15286 2.17938 2.19919 2.22197 2.23606 2.23975 2.25388 2.27430 2.29243 2.30958 2.32467 2.34257 2.36106 2.38339 2.38962 2.42332 2.45361 2.47320 2.48270 2.49479 2.51180 2.52473 2.53326 2.54603 2.56254 2.56732 2.59721 2.61080 2.61964 2.62485 2.65289 2.66373 2.67912 2.68832 2.69839 2.70731 2.72186 2.72870 2.74750 2.75653 2.75863 2.77598 2.79013 2.80480 2.81446 2.82235 2.82386 2.83611 2.84239 2.87195 2.88189 2.88237 2.88710 2.88964 2.89928 2.90851 2.92149 2.93160 2.94191 2.95128 2.96405 2.97003 2.98233 2.99333 3.00522 3.01963 3.03551 3.03845 3.04110 3.05800 3.07335 3.08628 3.08919 3.10277 3.10781 3.11079 3.11846 3.12718 3.14356 3.14802 3.16253 3.16982 3.17658 3.18211 3.19141 3.20169 3.20796 3.21357 3.23050 3.23518 3.24127 3.24527 3.24975 3.26724 3.27135 3.27955 3.28651 3.29305 3.30590 3.31532 3.32341 3.33089 3.33903 3.35370 3.35830 3.36538 3.37676 3.38747 3.39422 3.40684 3.41195 3.41479 3.43857 3.44110 3.44921 3.45174 3.46660 3.48208 3.48765 3.49232 3.50872 3.51489 3.53028 3.53120 3.54448 3.54778 3.56045 3.58135 3.59020 3.59241 3.60466 3.60658 3.61792 3.63015 3.63898 3.64754 3.66500 3.66828 3.67472 3.68383 3.69386 3.70070 3.70351 3.71519 3.71848 3.73264 3.73882 3.74259 3.74601 3.76125 3.78179 3.79119 3.80154 3.81351 3.82756 3.83360 3.84125 3.86026 3.86356 3.87818 3.87962 3.89727 3.90470 3.91087 3.92059 3.93420 3.94654 3.96379 3.97261 3.97406 3.98048 3.99511 4.00076 4.00969 4.01751 4.03125 4.03381 4.03964 4.04876 4.05727 4.06998 4.08326 4.09357 4.09585 4.11000 4.11034 4.11998 4.13758 4.14524 4.15122 4.16209 4.16773 4.17115 4.18125 4.18450 4.19036 4.20012 4.20944 4.21970 4.23142 4.23886 4.25337 4.26462 4.26863 4.27919 4.28502 4.30732 4.31031 4.31277 4.32682 4.33748 4.35457 4.35686 4.36303 4.37582 4.38616 4.39334 4.41004 4.42192 4.43727 4.44319 4.45552 4.47083 4.48032 4.49298 4.49895 4.50406 4.52593 4.54792 4.55160 4.56730 4.57097 4.59055 4.60100 4.60381 4.61850 4.62480 4.65571 4.66760 4.68580 4.69892 4.73374 4.75019 4.75567 4.76694 4.77519 4.78080 4.79469 4.79958 4.81863 4.82583 4.83287 4.83554 4.88455 4.89917 4.90089 4.91091 4.92391 4.93585 4.94160 4.95183 4.95795 4.96611 4.98033 4.98487 4.99732 5.01670 5.02751 5.04273 5.05633 5.07483 5.08948 5.10009 5.10495 5.11405 5.12315 5.14868 5.15799 5.16878 5.17326 5.20030 5.21154 5.21575 5.23401 5.26875 5.28011 5.32257 5.32398 5.33773 5.35734 5.37283 5.38060 5.39407 5.40907 5.43247 5.44597 5.45258 5.45862 5.47110 5.48161 5.51005 5.52997 5.55606 5.56739 5.57134 5.59479 5.59775 5.61919 5.63283 5.63883 5.64947 5.65669 5.69260 5.69619 5.71059 5.71887 5.74770 5.75259 5.77425 5.82077 5.85397 5.86611 5.88812 5.90859 5.94213 6.05765 6.14321 6.17407 6.52740 6.68632 6.86065 6.92112 7.11827 7.33299 7.49687 22.73645 22.89327 23.07882 23.21940 23.31134 23.35858 23.44736 23.50093 23.53675 23.62999 23.67636 23.68820 44.36145 -19.27001 -10.33073 -10.32335 -10.31848 -10.31051 -10.30371 -10.29994 -10.29366 -10.28860 -10.28781 -10.28646 -10.27245 -10.26975 -1.15669 -1.03508 -0.89578 -0.88362 -0.85392 -0.81363 -0.79106 -0.72632 -0.71536 -0.70592 -0.64735 -0.62430 -0.60610 -0.58516 -0.57763 -0.56021 -0.55128 -0.52703 -0.51106 -0.50822 -0.49944 -0.49172 -0.46705 -0.45880 -0.45612 -0.44381 -0.43500 -0.42609 -0.41972 -0.41174 -0.39910 -0.38816 -0.34269 -0.31311 -0.22709 0.01245 0.10227 0.12096 0.12601 0.13181 0.14115 0.14704 0.15211 0.15567 0.16246 0.16888 0.17001 0.18230 0.18317 0.18827 0.19501 0.19660 0.20588 0.21992 0.22382 0.22987 0.23647 0.24700 0.24954 0.25409 0.26881 0.27609 0.27886 0.29018 0.29379 0.29774 0.30237 0.30729 0.32166 0.32540 0.33449 0.34721 0.35620 0.36113 0.37345 0.38263 0.38637 0.39925 0.41550 0.41899 0.42372 0.43527 0.44017 0.44430 0.45051 0.45841 0.46297 0.46673 0.47138 0.47348 0.47993 0.48185 0.48959 0.49109 0.49450 0.49630 0.50179 0.50279 0.50606 0.51080 0.51230 0.52044 0.52304 0.53382 0.54180 0.54472 0.55084 0.55625 0.56397 0.56997 0.57420 0.58591 0.59173 0.59763 0.60949 0.61672 0.62424 0.62803 0.64647 0.65815 0.66425 0.66819 0.69322 0.69844 0.70553 0.71506 0.72995 0.74649 0.76316 0.76635 0.78150 0.78899 0.80006 0.81868 0.82989 0.83823 0.84425 0.85996 0.86937 0.87064 0.88610 0.88751 0.90750 0.91495 0.92538 0.93365 0.94292 0.94718 0.96227 0.96977 0.98296 0.99650 1.00915 1.01287 1.01894 1.03168 1.03676 1.03860 1.04457 1.05943 1.07481 1.08190 1.09077 1.09938 1.10432 1.11905 1.12221 1.12875 1.13422 1.13626 1.14782 1.15280 1.16982 1.17098 1.17306 1.17733 1.18733 1.19890 1.20143 1.21341 1.22238 1.22605 1.24003 1.24795 1.25458 1.25766 1.26515 1.26885 1.28555 1.29592 1.30392 1.30821 1.31299 1.33008 1.33702 1.34696 1.35271 1.35684 1.36892 1.38261 1.38739 1.40624 1.40935 1.41333 1.42008 1.43752 1.45237 1.46332 1.46584 1.47579 1.48694 1.49069 1.49510 1.50528 1.52149 1.52653 1.53572 1.54188 1.54651 1.55192 1.55483 1.56151 1.57983 1.58571 1.60987 1.61530 1.62349 1.63220 1.64287 1.64898 1.65853 1.66136 1.67318 1.68349 1.69055 1.70565 1.72143 1.72773 1.73425 1.75149 1.76270 1.77699 1.78017 1.79466 1.79829 1.82261 1.83867 1.84441 1.86135 1.86934 1.89054 1.89404 1.90521 1.91984 1.93607 1.95260 1.96925 1.97308 1.99583 2.02474 2.02905 2.05348 2.05719 2.06290 2.10146 2.12243 2.15074 2.17840 2.19851 2.22225 2.23573 2.23916 2.25317 2.27458 2.29322 2.30899 2.32326 2.34249 2.36148 2.38333 2.39000 2.42232 2.45379 2.47342 2.48084 2.49348 2.51071 2.52538 2.53437 2.54511 2.56181 2.56740 2.59659 2.61008 2.61882 2.62490 2.65189 2.66368 2.67966 2.68746 2.69788 2.70692 2.72242 2.72818 2.74816 2.75628 2.75887 2.77559 2.78945 2.80444 2.81435 2.82266 2.82455 2.83568 2.84177 2.87301 2.88240 2.88323 2.88731 2.88917 2.89917 2.90875 2.92154 2.93171 2.94234 2.95053 2.96434 2.97017 2.98281 2.99301 3.00524 3.01972 3.03509 3.03907 3.04258 3.05864 3.07333 3.08609 3.08950 3.10243 3.10767 3.11036 3.11936 3.12658 3.14468 3.14837 3.16192 3.16998 3.17630 3.18109 3.19259 3.20236 3.20775 3.21374 3.23008 3.23461 3.24036 3.24576 3.24961 3.26718 3.27207 3.27925 3.28739 3.29314 3.30608 3.31524 3.32484 3.33108 3.34119 3.35391 3.35889 3.36619 3.37851 3.38695 3.39336 3.40690 3.41140 3.41386 3.43740 3.44154 3.44885 3.45117 3.46579 3.48202 3.48746 3.49225 3.50793 3.51458 3.52778 3.53078 3.54285 3.54845 3.56012 3.58113 3.58975 3.59342 3.60378 3.60659 3.61656 3.62913 3.63837 3.64613 3.66455 3.66817 3.67437 3.68305 3.69387 3.70009 3.70275 3.71524 3.71777 3.73255 3.73839 3.74270 3.74706 3.76000 3.78131 3.79064 3.80066 3.81328 3.82718 3.83253 3.84065 3.85964 3.86424 3.87879 3.87909 3.89674 3.90449 3.91079 3.92034 3.93340 3.94639 3.96409 3.97216 3.97415 3.98039 3.99465 4.00030 4.00861 4.01732 4.03052 4.03311 4.03927 4.04783 4.05689 4.06957 4.08298 4.09298 4.09501 4.10928 4.11023 4.11963 4.13779 4.14515 4.15060 4.16238 4.16728 4.17089 4.17985 4.18345 4.18962 4.19980 4.20959 4.21948 4.23094 4.23866 4.25289 4.26349 4.26774 4.27832 4.28486 4.30693 4.30985 4.31194 4.32615 4.33637 4.35424 4.35671 4.36251 4.37558 4.38513 4.39323 4.40933 4.42262 4.43727 4.44155 4.45500 4.47018 4.47991 4.49203 4.49842 4.50352 4.52525 4.54728 4.55151 4.56705 4.57006 4.59140 4.60063 4.60336 4.61787 4.62428 4.65489 4.66715 4.68448 4.69862 4.73357 4.75019 4.75573 4.76659 4.77505 4.78059 4.79465 4.79918 4.81843 4.82542 4.83260 4.83626 4.88438 4.89892 4.90026 4.91138 4.92379 4.93600 4.94094 4.95122 4.95789 4.96598 4.98184 4.98450 4.99749 5.01627 5.02695 5.04219 5.05584 5.07479 5.08971 5.09987 5.10451 5.11368 5.12333 5.14859 5.15782 5.16792 5.17313 5.19900 5.21124 5.21520 5.23339 5.26903 5.27930 5.32230 5.32464 5.33736 5.35814 5.37298 5.38039 5.39421 5.40879 5.43352 5.44579 5.45252 5.45885 5.47067 5.48123 5.51068 5.53120 5.55591 5.56738 5.57244 5.59466 5.59777 5.62004 5.63323 5.63872 5.64953 5.65636 5.69248 5.69655 5.71033 5.71849 5.74798 5.75264 5.77521 5.82037 5.85368 5.86592 5.88785 5.90838 5.94191 6.05962 6.14593 6.17639 6.52883 6.68617 6.86397 6.92452 7.12183 7.33329 7.49759 22.73145 22.89048 23.07843 23.22397 23.31157 23.35847 23.44691 23.50092 23.53756 23.63042 23.67618 23.68793 44.36230 1-A. 1.2512 1.4609 -0.4057 1.9658 -75.6018 -80.5831 -77.1816 -2.4609 -1.6687 2.3709 2.1870 -2.7942 0.6072 -2.4609 -1.6687 2.3709 -23.6303 -0.6826 -2.8547 -2.7699 24.5475 -0.7876 -0.0945 -0.3438 -1.3109 2.7042 -2889.6737 -620.2363 -296.3124 -22.8318 -14.5401 13.6293 12.7487 -1.5516 5.9090 -638.4001 -540.5334 -146.7414 7.9156 -6.3950 7.7554 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= 702 702 702 702 702 MxSgAt= 29 MxSgA2= 29. 1 open 1 0 1 -541.670274106985 -541.780000874317 -0.109726767332 -541.836105894737 -0.056105020420 -541.925546962926 -0.089441068189 -541.931467470190 -0.005920507265 -541.933447679850 -0.001980209660 -541.934199245694 -0.000751565844 -541.934726059086 -0.000526813392 -541.935035009274 -0.000308950187 -541.935233957710 -0.000198948436 -541.935412095769 -0.000178138059 -541.935474361311 -0.000062265542 -541.935505115106 -0.000030753795 -541.935521230153 -0.000016115047 -541.935524575090 -0.000003344937 -541.935462952965 0.000061622125 -541.935472978245 -0.000010025281 -541.935473025741 -0.000000047496 -541.935473041646 -0.000000015905 -541.935473049220 -0.000000007574 -541.935473053525 -0.000000004305 -541.935473059039 -0.000000005514 -541.935473062397 -0.000000003358 -541.935473065197 -0.000000002800 -541.935473068952 -0.000000003756 -541.935473072777 -0.000000003824 -541.935473075525 -0.000000002748 -541.935473076142 -0.000000000617 -541.935473076259 -0.000000000117 -541.935473076289 -0.000000000029 -541.935473076299 -0.000000000011 -541.935473076 31 0.2277 5.388627105367e+02 -2.844185694587e+03 9.708759456071e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423454754 LenY= 64422952782 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. 0.2277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C C H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 -0.03686 0.00178 -0.02140 0.00590 -0.00920 -0.00106 0.00275 -0.00197 0.00017 -0.00293 -0.00029 0.00001 0.00012 0.00060 0.00015 0.00018 -0.00265 -0.17083 0.02717 0.00879 -0.01919 -0.00574 -0.00474 0.01914 0.00387 -0.00061 0.00100 0.00283 0.00440 -20.72115 1.00023 -12.02924 3.31447 -5.17369 -0.59320 1.54475 -4.39938 0.38489 -6.54823 -0.63841 0.03280 0.27771 1.33931 0.32971 0.41281 -5.91672 -96.02367 15.26981 4.94125 -10.78552 -12.82417 -10.60406 10.76121 8.65236 -1.35672 2.24366 6.31935 -1.33500 -7.39382 0.35691 -4.29233 1.18269 -1.84610 -0.21167 0.55120 -1.56981 0.13734 -2.33657 -0.22780 0.01170 0.09909 0.47790 0.11765 0.14730 -2.11123 -34.26363 5.44865 1.76316 -3.84854 -4.57598 -3.78379 3.83987 3.08738 -0.48411 0.80059 2.25490 -0.47636 -6.91183 0.33364 -4.01252 1.10559 -1.72576 -0.19787 0.51527 -1.46748 0.12838 -2.18425 -0.21295 0.01094 0.09263 0.44675 0.10998 0.13770 -1.97360 -32.03005 5.09346 1.64822 -3.59766 -4.27768 -3.53713 3.58955 2.88612 -0.45255 0.74840 2.10791 -0.44531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 0.089203 -0.012086 0.009401 -0.000849 0.009787 -0.000564 -0.005521 -0.002192 0.001210 -0.002390 -0.000342 0.001073 0.001713 0.003321 0.000668 0.001802 -0.000726 -0.250231 -0.004433 -0.123477 -0.012698 -0.008239 -0.011175 0.001621 -0.000245 0.002269 -0.000660 0.001496 -0.161433 -0.044847 0.008279 -0.095162 -0.000360 -0.015799 0.001868 -0.007203 0.003256 -0.000254 0.000522 0.001617 -0.001201 -0.002233 -0.002771 -0.000344 0.001691 -0.001069 0.191178 -0.074378 -0.032727 0.008607 -0.004934 0.005169 0.006018 0.000890 -0.000675 -0.000463 -0.000658 -0.061830 -0.044356 0.003807 0.085761 0.001209 0.006012 -0.001305 0.012723 -0.001065 -0.000956 0.001868 -0.001274 0.000128 0.000520 -0.000549 -0.000324 -0.003493 0.001796 0.059053 0.078811 0.156203 0.004091 0.013173 0.006006 -0.007639 -0.000645 -0.001594 0.001123 -0.000837 0.223263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 -0.029108 0.014137 0.171898 -0.001386 0.006234 -0.000693 0.021137 -0.000465 -0.000071 -0.002742 -0.000980 -0.000449 -0.000548 -0.000433 0.000043 0.000531 -0.002654 0.048305 0.145823 -0.050017 0.002274 0.015723 -0.013120 0.009657 0.000405 -0.000853 0.001086 -0.001012 -0.058441 0.004158 -0.013583 -0.079152 0.000615 0.001446 -0.000364 -0.000681 0.001852 -0.000687 0.000336 0.002626 0.000696 0.000057 -0.001025 -0.000559 -0.000705 0.000874 -0.041519 -0.188357 0.062966 -0.010991 0.002790 -0.007405 -0.002117 0.002315 0.000630 -0.002286 0.000803 0.051379 0.006091 0.005720 0.106931 0.001530 0.001908 0.003025 -0.003021 0.001254 -0.003153 0.000093 0.001605 0.001119 -0.000509 0.000977 0.001304 -0.001701 -0.001556 0.077607 -0.160987 -0.197961 0.001145 0.007685 0.003224 0.003789 0.000157 -0.001536 -0.000400 -0.000477 -0.116992 0.1818 0.8258 -0.5339 0.0913 0.5264 0.8453 0.9791 -0.2025 0.0203 -0.0552 -0.0401 0.0953 -7.407 -5.383 12.789 -2.643 -1.921 4.564 -2.471 -1.796 4.266 1 C 13 0.8057 -0.3998 0.437 -0.2905 0.3763 0.8798 0.5161 0.8358 -0.187 -0.0265 0.0107 0.0157 -3.552 1.441 2.111 -1.267 0.514 0.753 -1.185 0.481 0.704 2 C 13 -0.558 0.7531 -0.3485 -0.2434 0.253 0.9364 0.7933 0.6073 0.0421 -0.272 0.1352 0.1368 -36.503 18.146 18.357 -13.025 6.475 6.55 -12.176 6.053 6.123 3 C 13 0.6539 0.6594 -0.3709 0.7519 -0.5122 0.4152 -0.0838 0.5504 0.8307 -0.0026 4.0E-4 0.0022 -0.348 0.058 0.29 -0.124 0.021 0.103 -0.116 0.019 0.097 4 C 13 -0.2201 0.9732 -0.0659 -0.3127 -0.0064 0.9498 0.924 0.2297 0.3057 -0.0173 0.0055 0.0118 -2.327 0.741 1.586 -0.83 0.264 0.566 -0.776 0.247 0.529 5 C 13 -0.019 -0.5192 0.8544 0.9844 0.1398 0.1069 -0.175 0.8431 0.5085 -0.0031 -7.0E-4 0.0038 -0.421 -0.094 0.515 -0.15 -0.034 0.184 -0.14 -0.031 0.172 6 C 13 -0.6904 0.7222 0.0425 0.4329 0.3654 0.824 0.5796 0.5873 -0.5649 -0.0276 0.011 0.0166 -3.702 1.48 2.222 -1.321 0.528 0.793 -1.235 0.494 0.741 7 C 13 0.7754 0.1608 -0.6107 0.6315 -0.2073 0.7472 0.0064 0.965 0.2622 -0.0037 2.0E-4 0.0036 -1.999 0.082 1.918 -0.713 0.029 0.684 -0.667 0.027 0.64 8 H 1 0.1107 0.6575 0.7453 0.9554 -0.2769 0.1024 0.2737 0.7007 -0.6589 -0.0038 0.0012 0.0027 -2.049 0.617 1.431 -0.731 0.22 0.511 -0.683 0.206 0.477 9 H 1 0.8561 0.5137 -0.0566 -0.1014 0.2744 0.9563 -0.5068 0.8129 -0.287 -0.0041 0.0019 0.0022 -2.165 0.992 1.173 -0.773 0.354 0.419 -0.722 0.331 0.391 10 H 1 -0.5993 -0.3107 0.7378 0.7788 -0.4398 0.4473 0.1855 0.8426 0.5056 -0.0041 0.0017 0.0024 -2.179 0.917 1.261 -0.777 0.327 0.45 -0.727 0.306 0.421 11 H 1 0.2349 0.8284 -0.5086 -0.4582 0.5558 0.6937 0.8573 0.0701 0.5101 -0.002 6.0E-4 0.0015 -1.075 0.301 0.774 -0.384 0.108 0.276 -0.359 0.101 0.258 12 H 1 0.1282 0.9774 0.1683 -0.1243 -0.1525 0.9805 0.9839 -0.1466 0.102 -0.0024 6.0E-4 0.0018 -1.276 0.316 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-541.9354731 S2=0.227692 S2-1=0. S2A=0.018279 RMSD=5.263e-09 Dipole=0.4922588,0.5747772,-0.159606 Quadrupole=1.6260137,-2.0774509,0.4514372,-1.8296338,-1.2406101,1.7627244 PG=C01 [X(C12H16O1)] 0 1.051911 -0.154376 0.087732 0 1.606971 -0.419604 1.468301 0 2.47166 -0.945858 0.376538 0 3.583177 -0.101158 -0.199412 0 2.989829 1.316671 -0.363327 0 1.488221 1.105314 -0.645798 0 1.403524 -1.508556 -0.488442 0 1.038375 -1.144544 2.067094 0 1.971267 0.433419 2.051202 0 4.479845 -0.10338 0.439331 0 3.882556 -0.516938 -1.174163 0 3.494427 1.90405 -1.145677 0 3.114733 1.880832 0.574567 0 0.876358 1.964252 -0.335065 0 1.302044 0.963153 -1.722246 0 1.600497 -1.569262 -1.565135 0 0.80781 -2.350441 -0.099845 0 -1.085518 -0.022621 0.195507 0 -1.660674 1.156797 0.511652 0 -1.733034 -1.042881 -0.406484 0 -3.005468 1.316829 -0.162497 0 -1.364525 1.783681 1.359129 0 -1.30696 -1.808433 -1.057919 0 -3.782836 0.016149 0.116799 0 -2.903093 1.459354 -1.252001 0 -3.585258 2.165803 0.229781 0 -4.011698 -0.04306 1.195226 0 -4.733591 -0.012703 -0.43739 0 -3.078671 -1.163253 -0.258787