Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 45 45 596 (5D, 7F) def2TZVPP 78 C1[X(C11H16O)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1365,-.0844,-.3384;-1.5089,1.3516,.0744;-3.0002,1.3081,-.2998;-2.9802,-.1665,-.6361;-3.0121,-1.1652,.5068;-1.4813,-1.2289,.6354;-.7866,-.2812,-1.3585;-1.322,1.5131,1.148;-.9196,2.0969,-.4783;-3.2294,1.9285,-1.1776;-3.7011,1.5867,.5048;-3.3377,-.4934,-1.6197;-3.5215,-.774,1.4029;-3.4822,-2.124,.2473;-1.063,-2.1744,.2618;-1.0714,-1.0642,1.6447;.8387,-.0583,-.0114;1.4501,1.0202,.5375;1.4965,-1.1569,-.4591;2.9175,1.2063,.2071;1.0044,1.6693,1.2944;1.116,-1.825,-1.2383;3.4262,1.4673,1.16;3.0973,2.0418,-.491;2.9364,-1.1739,-.0231;3.0277,-1.3547,1.0664;3.5257,-1.9359,-.5506;3.5147,.0763,-.372; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_790_G-TS-cyclohexadiene-O-2-fo_tight_redo_stableSP/Gau-110711.inp" -scrdir="/fast/scratch/foo/job_790_G-TS-cyclohexadiene-O-2-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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 672 A 596 A 884 672 704.8962125286 28 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 -0.0203418353 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1365,-.0844,-.3384;-1.5089,1.3516,.0744;-3.0002,1.3081,-.2998;-2.9802,-.1665,-.6361;-3.0121,-1.1652,.5068;-1.4814,-1.2289,.6354;-.7866,-.2812,-1.3585;-1.322,1.5132,1.148;-.9196,2.0969,-.4783;-3.2294,1.9285,-1.1776;-3.7011,1.5867,.5047;-3.3377,-.4934,-1.6197;-3.5215,-.774,1.4029;-3.4822,-2.124,.2473;-1.063,-2.1744,.2618;-1.0714,-1.0642,1.6447;.8387,-.0582,-.0114;1.4501,1.0202,.5375;1.4965,-1.1569,-.4591;2.9175,1.2063,.2071;1.0044,1.6693,1.2944;1.116,-1.825,-1.2383;3.4262,1.4673,1.16;3.0973,2.0418,-.491;2.9364,-1.1739,-.0231;3.0277,-1.3547,1.0664;3.5257,-1.9359,-.5506;3.5147,.0763,-.372; 0.000000 1.539852 0.000000 2.326766 1.538160 0.000000 1.869359 2.230304 1.512617 0.000000 2.323927 2.963288 2.601537 1.518153 0.000000 1.541839 2.640973 3.101301 2.234278 1.537492 0.000000 1.096299 2.289360 2.923496 2.312303 3.035479 2.314464 0.000000 2.189928 1.101622 2.225894 2.958716 3.231300 2.794139 3.128732 0.000000 2.196527 1.099256 2.232298 3.064984 3.998867 3.552117 2.539273 1.774180 0.000000 3.022612 2.204641 1.099077 2.178188 3.529256 4.038834 3.298917 3.036289 2.419191 0.000000 3.174981 2.246349 1.102789 2.212517 2.836865 3.587794 3.931304 2.465624 2.993906 1.780315 0.000000 2.579610 3.101398 2.258622 1.096376 2.253746 3.012061 2.573224 3.968558 3.722886 2.464333 2.995354 0.000000 3.032525 3.214638 2.739734 2.195419 1.102491 2.226753 3.917709 3.183426 4.307168 3.748063 2.532197 3.041141 0.000000 3.163114 4.000438 3.508665 2.205475 1.098894 2.225994 3.638783 4.325101 4.990955 4.303137 3.726072 2.482979 1.777486 0.000000 2.175717 3.559005 4.024392 2.917754 2.208533 1.099294 2.507191 3.801344 4.337334 4.857867 4.600479 3.397054 3.050848 2.419759 0.000000 2.212897 2.914330 3.623403 3.106653 2.251946 1.101733 3.116661 2.636718 3.810933 4.645267 3.904108 4.014718 2.479075 2.981208 1.773385 0.000000 2.002238 2.739751 4.084992 3.871128 4.040142 2.677962 2.122741 2.912371 2.820351 4.675094 4.856108 4.496478 4.639423 4.796259 2.858146 2.720859 0.000000 2.945783 3.013253 4.537490 4.734207 4.968730 3.696159 3.208013 2.880938 2.794006 5.065943 5.182293 5.465110 5.355850 5.856396 4.073940 3.453785 1.355806 0.000000 2.845653 3.950941 5.130521 4.588352 4.610975 3.173463 2.605487 4.201886 4.052841 5.689508 5.955805 5.015695 5.366072 5.120715 2.847107 3.320957 1.356557 2.394860 0.000000 4.289334 4.430796 5.940272 6.113779 6.393327 5.046177 4.287680 4.353485 3.998311 6.342199 6.636204 6.734541 6.842019 7.214464 5.222670 4.809732 2.443013 1.515670 2.836840 0.000000 3.213192 2.811722 4.325340 4.793082 4.978631 3.874625 3.748338 2.336161 2.650890 4.909449 4.771952 5.658872 5.144436 5.967774 4.484846 3.450140 2.171850 1.092156 3.362190 2.248754 0.000000 2.985559 4.324860 5.257426 4.460050 4.530199 3.257690 2.453124 4.772995 4.483617 5.742422 6.154893 4.664187 5.439473 4.841496 2.668439 3.698023 2.168779 3.370520 1.094657 3.810905 4.317061 0.000000 5.046841 5.054373 6.592009 6.851013 6.986290 5.623924 5.210319 4.748377 4.686809 7.069187 7.158294 7.571059 7.304321 7.839351 5.849859 5.183786 3.224033 2.119507 3.637474 1.111246 2.433932 4.682669 0.000000 4.740168 4.691836 6.144485 6.467891 6.971814 5.738559 4.608014 4.742990 4.017294 6.364854 6.885980 7.007924 7.438098 7.822335 5.970871 5.620243 3.121184 2.194309 3.577089 1.103554 2.776164 4.408652 1.778788 0.000000 4.227854 5.113540 6.440488 6.032905 5.972061 4.466865 4.054721 5.169656 5.076830 6.998186 7.208016 6.509706 6.625564 6.494105 4.132415 4.342336 2.375953 2.708842 1.504486 2.391396 3.681355 2.283438 2.935238 3.253628 0.000000 4.574701 5.374842 6.729988 6.356498 6.068675 4.531367 4.645628 5.210642 5.466365 7.413932 7.365048 6.962457 6.583557 6.606180 4.248911 4.149892 2.763024 2.899820 2.170455 2.703535 3.645562 3.031095 2.851466 3.737223 1.108220 0.000000 5.020923 6.045330 7.292076 6.742757 6.667529 5.193977 4.689035 6.187203 6.002492 7.807605 8.108609 7.094422 7.404762 7.055705 4.666188 5.168460 3.322136 3.772429 2.175523 3.288963 4.770611 2.508355 3.810197 4.001192 1.098270 1.789055 0.000000 4.654057 5.202110 6.630691 6.504726 6.701706 5.261067 4.427390 5.269545 4.874098 7.040021 7.424085 6.988299 7.306285 7.360753 5.140254 5.138107 2.703521 2.445592 2.366700 1.403141 3.408272 3.180983 2.071172 2.012880 1.421019 2.086642 2.020139 0.000000 C11H16O 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1365,-.0844,-.3384;-1.5089,1.3516,.0744;-3.0002,1.3081,-.2998;-2.9802,-.1665,-.6361;-3.0121,-1.1652,.5068;-1.4814,-1.2289,.6354;-.7866,-.2812,-1.3585;-1.322,1.5132,1.148;-.9196,2.0969,-.4783;-3.2294,1.9285,-1.1776;-3.7011,1.5867,.5047;-3.3377,-.4934,-1.6197;-3.5215,-.774,1.4029;-3.4822,-2.124,.2473;-1.063,-2.1744,.2618;-1.0714,-1.0642,1.6447;.8387,-.0582,-.0114;1.4501,1.0202,.5375;1.4965,-1.1569,-.4591;2.9175,1.2063,.2071;1.0044,1.6693,1.2944;1.116,-1.825,-1.2383;3.4262,1.4673,1.16;3.0973,2.0418,-.491;2.9364,-1.1739,-.0231;3.0277,-1.3547,1.0664;3.5257,-1.9359,-.5506;3.5147,.0763,-.372; 2.2422307 0.5002620 0.4394806 -19.24692 -10.32925 -10.32785 -10.31096 -10.29788 -10.28750 -10.28728 -10.28465 -10.28433 -10.28380 -10.28237 -10.28000 -1.13667 -0.96288 -0.89858 -0.85681 -0.85282 -0.79801 -0.73281 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0.84810 0.85965 0.87718 0.87908 0.88904 0.90956 0.91512 0.92230 0.93335 0.94305 0.94902 0.95700 0.97710 0.99104 0.99563 1.00631 1.00797 1.01935 1.02119 1.02945 1.03996 1.05072 1.05454 1.06080 1.07318 1.08642 1.09104 1.10397 1.11605 1.12221 1.12628 1.13395 1.14099 1.14823 1.15213 1.15863 1.17134 1.17824 1.19066 1.19470 1.20155 1.20863 1.21233 1.22322 1.23336 1.23712 1.24366 1.25360 1.26515 1.27930 1.29286 1.29550 1.30600 1.32002 1.33358 1.33631 1.35650 1.36732 1.37753 1.38174 1.38521 1.40089 1.40533 1.40888 1.42571 1.42811 1.43795 1.45202 1.45888 1.47344 1.47940 1.48445 1.49953 1.50466 1.50926 1.51501 1.52630 1.53573 1.53745 1.54259 1.55142 1.56493 1.56904 1.58307 1.58816 1.59062 1.59927 1.61503 1.62068 1.62774 1.64701 1.65592 1.66153 1.67329 1.67587 1.70500 1.71148 1.71828 1.72917 1.74644 1.75243 1.77813 1.79736 1.80322 1.82083 1.82408 1.83141 1.85735 1.86980 1.87876 1.89771 1.90960 1.91948 1.95216 1.96583 1.97739 2.00940 2.02697 2.03767 2.04218 2.07578 2.08490 2.11373 2.12218 2.14721 2.17695 2.20450 2.23844 2.24978 2.26217 2.27784 2.31904 2.34510 2.37055 2.38323 2.41904 2.43520 2.44597 2.45467 2.46636 2.47321 2.50320 2.51657 2.53689 2.54057 2.56775 2.58304 2.60781 2.62074 2.63265 2.64694 2.65667 2.66690 2.67978 2.69548 2.70458 2.71272 2.72052 2.73761 2.75022 2.75466 2.77739 2.78505 2.79369 2.80192 2.80636 2.81389 2.81633 2.83746 2.84302 2.85567 2.86566 2.87681 2.89151 2.90227 2.90331 2.91894 2.92396 2.92889 2.95006 2.95733 2.96990 2.98877 3.00219 3.00672 3.01475 3.02349 3.03069 3.06230 3.07293 3.08087 3.09042 3.09898 3.10771 3.11363 3.12451 3.13561 3.14238 3.15133 3.15810 3.17230 3.17478 3.18436 3.19963 3.20316 3.21034 3.22672 3.23736 3.24850 3.24973 3.26777 3.27466 3.28253 3.28623 3.29455 3.30614 3.31343 3.31762 3.32487 3.33902 3.35318 3.36062 3.37579 3.38050 3.38704 3.40710 3.41973 3.42157 3.43322 3.43578 3.44248 3.45970 3.46599 3.46979 3.48369 3.49274 3.51187 3.51292 3.51807 3.53458 3.54305 3.55792 3.56095 3.56403 3.56974 3.57491 3.59178 3.60845 3.61837 3.62293 3.63415 3.64200 3.65393 3.66306 3.66550 3.67646 3.68398 3.69017 3.71127 3.71930 3.72276 3.74447 3.75719 3.76354 3.76879 3.77747 3.78071 3.79534 3.79902 3.80752 3.81993 3.83369 3.84375 3.85559 3.86016 3.87054 3.87404 3.89486 3.90815 3.92358 3.93092 3.93953 3.94639 3.96460 3.97220 3.97524 3.98573 3.99236 4.00781 4.01767 4.02629 4.03258 4.03768 4.04348 4.05246 4.06201 4.06749 4.08342 4.10320 4.10941 4.11756 4.13511 4.14892 4.15895 4.17062 4.17612 4.19050 4.19153 4.19915 4.21112 4.22973 4.24260 4.25314 4.25596 4.26311 4.27533 4.28520 4.29137 4.30088 4.30737 4.30821 4.33686 4.34171 4.34472 4.35813 4.37396 4.37585 4.39214 4.40882 4.41355 4.42224 4.42817 4.44644 4.46023 4.46540 4.46973 4.48253 4.50011 4.51767 4.52279 4.53402 4.54663 4.55985 4.56772 4.59380 4.60333 4.61201 4.61984 4.64294 4.65896 4.68099 4.68370 4.70649 4.72558 4.73520 4.74434 4.76120 4.76548 4.78540 4.79534 4.81316 4.81741 4.82732 4.83481 4.84109 4.85666 4.86451 4.87525 4.88947 4.91069 4.92265 4.94343 4.96062 4.96835 4.97657 4.98758 5.01078 5.02548 5.03333 5.05176 5.05935 5.07380 5.08159 5.09993 5.11576 5.13295 5.15458 5.16486 5.17635 5.18242 5.18808 5.21273 5.23907 5.24667 5.26110 5.28340 5.29281 5.30959 5.33366 5.35715 5.36731 5.36946 5.38720 5.38943 5.41567 5.43966 5.46366 5.47366 5.49269 5.49528 5.50094 5.52557 5.55618 5.57275 5.59602 5.60379 5.64441 5.65007 5.66406 5.67127 5.68789 5.71714 5.73134 5.74255 5.74773 5.77473 5.79243 5.80284 5.84702 5.86733 5.87893 5.90932 5.96413 6.00587 6.04654 6.16746 6.20018 6.44828 6.51896 6.84656 6.95734 7.16751 7.40129 7.51844 22.73001 23.05217 23.19452 23.26622 23.35334 23.40886 23.45453 23.56173 23.57563 23.70923 23.74134 44.43172 -19.24593 -10.32990 -10.32835 -10.30897 -10.30390 -10.29084 -10.28848 -10.28808 -10.28420 -10.28338 -10.27772 -10.27547 -1.13445 -0.96826 -0.89732 -0.85617 -0.84991 -0.80102 -0.72863 -0.71600 -0.70805 -0.69937 -0.61223 -0.60071 -0.58988 -0.57209 -0.55891 -0.54542 -0.54254 -0.52955 -0.50173 -0.49189 -0.48715 -0.47447 -0.45495 -0.44810 -0.43933 -0.43226 -0.40755 -0.39402 -0.38394 -0.34956 -0.34332 -0.32596 -0.24325 -0.00468 0.10397 0.11899 0.12372 0.12679 0.13436 0.14165 0.15294 0.15906 0.16257 0.16833 0.17293 0.18027 0.18233 0.19341 0.19934 0.21357 0.22361 0.23154 0.23807 0.24024 0.25116 0.26078 0.26417 0.26723 0.27240 0.28308 0.28630 0.29987 0.30906 0.31359 0.31830 0.33154 0.34053 0.34981 0.35291 0.36508 0.36633 0.38420 0.38772 0.39879 0.40081 0.41081 0.41335 0.43041 0.43270 0.44168 0.44775 0.45647 0.46960 0.47114 0.47817 0.48464 0.48512 0.49095 0.49198 0.49805 0.50183 0.50409 0.50974 0.51498 0.52231 0.52454 0.52860 0.53474 0.54169 0.54556 0.54935 0.55480 0.56392 0.56862 0.57575 0.58018 0.59156 0.59866 0.60840 0.61370 0.62714 0.64045 0.66554 0.68104 0.68443 0.69529 0.71532 0.71687 0.73406 0.74127 0.75011 0.76908 0.78008 0.78077 0.79980 0.80557 0.82213 0.82990 0.84701 0.85994 0.87704 0.87858 0.88834 0.90952 0.91429 0.92294 0.93337 0.94276 0.94889 0.95609 0.97631 0.99091 0.99619 1.00580 1.00828 1.01897 1.02079 1.02895 1.04036 1.05018 1.05571 1.06186 1.07465 1.08668 1.09122 1.10260 1.11508 1.12306 1.12543 1.13395 1.14156 1.14654 1.15339 1.15912 1.17215 1.17784 1.19113 1.19538 1.20114 1.20811 1.21157 1.22344 1.23324 1.23717 1.24187 1.25152 1.26443 1.28023 1.29305 1.29697 1.30510 1.32124 1.33242 1.33546 1.35634 1.36649 1.37706 1.38106 1.38640 1.40115 1.40373 1.40864 1.42499 1.42774 1.43908 1.45172 1.46011 1.47447 1.47984 1.48372 1.49972 1.50559 1.51007 1.51640 1.52667 1.53631 1.53801 1.54263 1.55177 1.56591 1.56832 1.58323 1.58816 1.59114 1.59981 1.61435 1.62020 1.62641 1.64632 1.65517 1.66145 1.67348 1.67690 1.70612 1.71341 1.71592 1.72791 1.74663 1.75263 1.77930 1.79718 1.80356 1.82085 1.82457 1.83178 1.85604 1.87020 1.88059 1.89706 1.90942 1.91916 1.95338 1.96390 1.97998 2.01032 2.02625 2.03860 2.04143 2.07688 2.08617 2.11591 2.12541 2.14540 2.17560 2.20561 2.23708 2.24693 2.26264 2.27867 2.32041 2.34474 2.36891 2.38193 2.42096 2.43532 2.44649 2.45409 2.46482 2.47272 2.50278 2.51505 2.53634 2.54277 2.56641 2.58347 2.60749 2.62063 2.63219 2.64735 2.65674 2.66668 2.67961 2.69549 2.70396 2.71183 2.71917 2.73712 2.74739 2.75427 2.77779 2.78555 2.79394 2.80040 2.80600 2.81263 2.81925 2.83738 2.84303 2.85584 2.86488 2.87705 2.89119 2.90093 2.90429 2.92009 2.92523 2.92913 2.95047 2.95753 2.96719 2.98901 3.00216 3.00618 3.01462 3.02366 3.03030 3.06268 3.07318 3.08065 3.09175 3.09931 3.10930 3.11307 3.12519 3.13520 3.14393 3.15225 3.15871 3.17022 3.17553 3.18446 3.19866 3.20305 3.21222 3.22636 3.23598 3.24594 3.25385 3.26598 3.27545 3.28216 3.28549 3.29425 3.30532 3.31248 3.31863 3.32577 3.33891 3.35456 3.36072 3.37406 3.37916 3.38837 3.40623 3.41892 3.42342 3.43233 3.43578 3.44337 3.45843 3.46432 3.46927 3.48310 3.49512 3.50959 3.51129 3.51659 3.53413 3.54131 3.55770 3.55949 3.56378 3.56945 3.57371 3.58931 3.60673 3.61804 3.62207 3.63449 3.64091 3.65362 3.66219 3.66525 3.67672 3.68370 3.68935 3.71210 3.71962 3.72252 3.74357 3.75570 3.76332 3.76757 3.77785 3.77867 3.79597 3.79871 3.80614 3.81950 3.83328 3.84245 3.85541 3.86098 3.86819 3.87241 3.89377 3.90753 3.92280 3.92931 3.93957 3.94675 3.96371 3.97168 3.97513 3.98625 3.99175 4.00806 4.01719 4.02566 4.03157 4.03774 4.04083 4.05384 4.05993 4.06662 4.08255 4.10240 4.11025 4.11775 4.13436 4.14812 4.15814 4.17086 4.17578 4.18989 4.19158 4.19842 4.21132 4.22889 4.24244 4.25258 4.25505 4.26266 4.27627 4.28446 4.29178 4.30165 4.30694 4.30807 4.33571 4.34045 4.34393 4.35860 4.37300 4.37562 4.39153 4.40748 4.41389 4.42176 4.42853 4.44686 4.45985 4.46542 4.46882 4.48208 4.49884 4.51725 4.52339 4.53378 4.54695 4.56067 4.56713 4.59341 4.60241 4.61085 4.61943 4.64262 4.65775 4.67994 4.68332 4.70644 4.72408 4.73665 4.74389 4.75980 4.76563 4.78636 4.79559 4.81288 4.81780 4.82748 4.83512 4.84031 4.85743 4.86477 4.87410 4.89041 4.91168 4.92261 4.94280 4.96062 4.96623 4.97651 4.98699 5.00924 5.02558 5.03343 5.04996 5.05694 5.07380 5.08146 5.10095 5.11618 5.13413 5.15444 5.16529 5.17530 5.18100 5.18697 5.21131 5.23853 5.24600 5.26006 5.28235 5.29210 5.31011 5.33306 5.35634 5.36827 5.36880 5.38660 5.39079 5.41585 5.44071 5.46416 5.47460 5.49248 5.49381 5.50114 5.52496 5.55759 5.57297 5.59546 5.60461 5.64389 5.64946 5.66469 5.67117 5.68846 5.71701 5.73232 5.74242 5.74735 5.77535 5.79145 5.80162 5.84595 5.86658 5.87871 5.90914 5.96359 6.00508 6.04815 6.16850 6.20112 6.44960 6.51985 6.84902 6.96016 7.16961 7.40287 7.51995 22.72673 23.04695 23.20062 23.26558 23.35333 23.40920 23.45447 23.56130 23.57401 23.70836 23.74236 44.43264 1-A. -2.1424 -0.1185 0.3630 2.1762 -79.1455 -70.4340 -72.9927 -0.3584 3.1736 2.0668 -4.9548 3.7568 1.1980 -0.3584 3.1736 2.0668 -18.1666 -0.9221 -1.9503 12.5166 -3.4109 9.0745 0.2986 1.2769 -4.3465 2.1599 -2838.9340 -624.4685 -221.4883 -10.4434 32.9869 7.1847 5.6858 1.9431 3.6114 -511.0570 -474.4734 -136.2917 10.2596 -2.9531 -2.5695 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= 668 668 668 668 668 MxSgAt= 28 MxSgA2= 28. 1 open 1 0 1 -503.609015816050 -503.698817629602 -0.089801813553 -503.758166546389 -0.059348916787 -503.808885612191 -0.050719065802 -503.812216212469 -0.003330600278 -503.813678869383 -0.001462656914 -503.814127234039 -0.000448364656 -503.814374237524 -0.000247003486 -503.814516506296 -0.000142268771 -503.814586751760 -0.000070245464 -503.814625030258 -0.000038278498 -503.814640044910 -0.000015014652 -503.814645527102 -0.000005482191 -503.814599129217 0.000046397885 -503.814605462488 -0.000006333271 -503.814605586142 -0.000000123654 -503.814605641180 -0.000000055038 -503.814605696999 -0.000000055819 -503.814605728962 -0.000000031963 -503.814605752554 -0.000000023591 -503.814605758958 -0.000000006404 -503.814605765328 -0.000000006371 -503.814605768325 -0.000000002997 -503.814605769538 -0.000000001213 -503.814605769797 -0.000000000259 -503.814605769838 -0.000000000041 -503.814605769846 -0.000000000008 -503.814605770 27 0.4810 5.009444000109e+02 -2.580763694792e+03 8.711288183184e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423556730 LenY= 64423104474 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. 0.4810 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 C C C C C C H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 -0.02332 -0.04890 0.01849 -0.10516 0.01735 -0.06423 -0.01945 0.00040 0.00015 -0.00024 -0.00405 0.00429 -0.00322 -0.00032 0.00053 0.00039 -0.19017 0.01968 0.03888 -0.02588 -0.00919 -0.00750 0.01043 0.00791 -0.01638 0.00325 -0.00001 0.01890 -13.10817 -27.48484 10.39178 -59.10822 9.75004 -36.10192 -43.47859 0.88451 0.33950 -0.54180 -9.05894 9.58428 -7.19715 -0.72606 1.19498 0.87679 -106.89111 11.06466 21.85326 -14.54432 -20.53016 -16.75669 23.31115 17.68629 -9.20625 7.26289 -0.03059 -5.72877 -4.67732 -9.80727 3.70805 -21.09128 3.47906 -12.88206 -15.51424 0.31562 0.12114 -0.19333 -3.23246 3.41991 -2.56812 -0.25908 0.42640 0.31286 -38.14141 3.94815 7.79779 -5.18977 -7.32567 -5.97920 8.31800 6.31091 -3.28502 2.59158 -0.01091 -2.04417 -4.37241 -9.16795 3.46633 -19.71638 3.25226 -12.04230 -14.50290 0.29504 0.11324 -0.18072 -3.02174 3.19697 -2.40071 -0.24219 0.39860 0.29247 -35.65504 3.69077 7.28946 -4.85146 -6.84813 -5.58943 7.77576 5.89951 -3.07087 2.42264 -0.01020 -1.91091 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 0.139831 -0.000129 0.003681 -0.495460 0.002892 0.000008 -0.000604 0.003325 0.003616 0.003113 0.002880 -0.002505 0.002864 0.003100 0.004601 0.001038 -0.260073 -0.115217 -0.109838 -0.022067 -0.012461 -0.015540 0.002544 0.001002 -0.015336 0.000359 0.004029 0.129953 -0.082143 -0.010511 -0.004494 0.252386 0.000083 -0.006723 -0.002772 -0.000378 -0.003861 -0.007045 -0.003757 0.025467 0.002055 -0.004203 -0.004812 0.002639 0.213146 -0.064152 -0.065258 0.007795 -0.001995 -0.000238 -0.000936 0.001183 0.007912 0.001343 -0.001181 -0.047161 -0.057688 0.010640 0.000813 0.243074 -0.002975 0.006715 0.003375 -0.002947 0.000244 0.003932 0.000877 -0.022962 -0.004919 0.001103 0.000211 -0.003677 0.046927 0.179369 0.175097 0.014272 0.014455 0.015778 -0.001609 -0.002186 0.007424 -0.001702 -0.002848 -0.082791 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 0.023346 -0.016548 0.004621 0.037383 -0.003688 0.015130 -0.001665 -0.001264 -0.003637 0.001290 0.001825 -0.003485 -0.000757 -0.001479 0.003560 0.000026 -0.010446 -0.157712 0.154810 -0.004761 -0.021524 0.022062 0.001017 0.001674 -0.007645 -0.000162 -0.002046 0.064534 0.093884 -0.011932 0.002686 0.094531 0.003484 -0.013763 -0.001054 -0.002446 0.001768 0.000290 0.001016 -0.010982 0.001622 0.001184 -0.002278 -0.003052 -0.013111 0.200512 -0.205186 0.012232 -0.010350 0.007870 0.001510 -0.002957 -0.002396 0.003518 -0.000404 0.021816 0.009433 -0.017560 -0.002395 -0.003879 0.003189 0.022805 0.001544 -0.002475 0.000291 0.001713 -0.003716 -0.018136 0.003038 0.004513 0.000260 0.001805 0.110637 -0.270150 -0.262656 0.001650 0.006511 0.009406 0.001077 -0.000207 0.000808 -0.000563 -0.001261 0.014007 -0.3702 -0.0093 0.9289 -0.0923 0.9954 -0.0268 0.9244 0.0957 0.3693 -0.0952 -0.0846 0.1798 -12.774 -11.348 24.121 -4.558 -4.049 8.607 -4.261 -3.785 8.046 1 C 13 0.5262 0.7292 0.4375 0.8276 -0.5574 -0.0663 -0.1955 -0.3969 0.8968 -0.033 0.012 0.021 -4.426 1.606 2.82 -1.579 0.573 1.006 -1.476 0.536 0.941 2 C 13 -0.4182 0.8338 0.3603 -0.1386 -0.4506 0.8819 0.8977 0.3189 0.304 -0.0078 0.0016 0.0062 -1.053 0.217 0.836 -0.376 0.077 0.298 -0.351 0.072 0.279 3 C 13 0.991 -0.0493 -0.1248 -0.0267 0.839 -0.5434 0.1315 0.5419 0.8301 -0.5092 0.2537 0.2555 -68.333 34.045 34.287 -24.383 12.148 12.235 -22.793 11.356 11.437 4 C 13 -0.4368 -0.5276 0.7286 0.2541 0.7045 0.6626 0.8629 -0.4746 0.1736 -0.0074 0.0018 0.0056 -0.989 0.235 0.754 -0.353 0.084 0.269 -0.33 0.078 0.252 5 C 13 -0.4982 0.6844 -0.5324 0.8578 0.4787 -0.1875 -0.1265 0.55 0.8255 -0.0355 0.0115 0.024 -4.761 1.538 3.223 -1.699 0.549 1.15 -1.588 0.513 1.075 6 C 13 0.4252 0.8956 -0.1305 0.855 -0.3502 0.3826 -0.2969 0.2743 0.9147 -0.0038 -4.0E-4 0.0042 -2.021 -0.21 2.23 -0.721 -0.075 0.796 -0.674 -0.07 0.744 7 H 1 0.3028 0.4872 0.8191 -0.0533 0.8668 -0.4959 0.9516 -0.1065 -0.2885 -0.0053 0.0011 0.0042 -2.841 0.595 2.245 -1.014 0.212 0.801 -0.948 0.199 0.749 8 H 1 0.3933 0.9041 -0.167 -0.1976 0.2605 0.945 0.8979 -0.3387 0.2811 -0.0055 -0.0 0.0055 -2.933 -0.024 2.957 -1.046 -0.009 1.055 -0.978 -0.008 0.986 9 H 1 -0.116 0.9826 -0.1449 0.9156 0.0493 -0.3992 0.3851 0.179 0.9053 -0.0074 0.0031 0.0044 -3.975 1.63 2.345 -1.418 0.582 0.837 -1.326 0.544 0.782 10 H 1 -0.222 0.8525 0.4732 -0.0073 -0.4868 0.8735 0.975 0.1905 0.1143 -0.0063 0.0029 0.0034 -3.359 1.568 1.79 -1.198 0.56 0.639 -1.12 0.523 0.597 11 H 1 0.3503 0.2951 0.889 0.9366 -0.1155 -0.3307 0.0051 0.9485 -0.3168 -0.0333 0.0018 0.0315 -17.772 0.962 16.81 -6.342 0.343 5.998 -5.928 0.321 5.607 12 H 1 -0.1892 -0.347 0.9186 0.6744 0.634 0.3784 0.7137 -0.6911 -0.1141 -0.0064 0.0031 0.0033 -3.415 1.634 1.781 -1.219 0.583 0.635 -1.139 0.545 0.594 13 H 1 0.1802 0.8514 -0.4927 0.819 -0.4072 -0.4042 0.5447 0.3307 0.7707 -0.0071 0.0033 0.0039 -3.803 1.735 2.068 -1.357 0.619 0.738 -1.269 0.579 0.69 14 H 1 -0.3402 0.9268 -0.1594 0.2497 0.2524 0.9348 0.9066 0.2782 -0.3173 -0.0062 -3.0E-4 0.0065 -3.289 -0.174 3.463 -1.173 -0.062 1.236 -1.097 -0.058 1.155 15 H 1 0.415 -0.1981 0.888 0.7747 0.5888 -0.2306 -0.4772 0.7836 0.3978 -0.0055 0.002 0.0035 -2.938 1.049 1.889 -1.048 0.374 0.674 -0.98 0.35 0.63 16 H 1 0.9992 0.0132 0.0378 -0.0279 -0.4481 0.8936 -0.0287 0.8939 0.4473 -0.2607 -0.0081 0.2688 -34.984 -1.093 36.077 -12.483 -0.39 12.873 -11.67 -0.364 12.034 17 C 13 0.5553 0.7966 0.239 0.7284 -0.3272 -0.602 0.4013 -0.5084 0.7619 -0.2552 -0.2101 0.4652 -34.239 -28.191 62.43 -12.217 -10.059 22.277 -11.421 -9.404 20.824 18 C 13 -0.5658 0.7949 0.2192 0.7149 0.3404 0.6108 -0.4109 -0.5022 0.7608 -0.2479 -0.2114 0.4593 -33.261 -28.372 61.633 -11.868 -10.124 21.992 -11.095 -9.464 20.559 19 C 13 0.9461 0.1451 -0.2894 -0.1445 0.9892 0.0236 0.2898 0.0195 0.9569 -0.0265 0.0085 0.018 -3.561 1.145 2.417 -1.271 0.408 0.862 -1.188 0.382 0.806 20 C 13 0.7979 0.5946 0.0991 0.3664 -0.6089 0.7036 -0.4788 0.5251 0.7036 -0.0298 0.0034 0.0264 -15.894 1.831 14.063 -5.671 0.653 5.018 -5.302 0.611 4.691 21 H 1 0.8179 -0.575 -0.0219 -0.3969 -0.5913 0.702 0.4166 0.5655 0.7118 -0.0313 0.0034 0.0279 -16.679 1.817 14.862 -5.952 0.648 5.303 -5.564 0.606 4.958 22 H 1 -0.1585 -0.4881 0.8583 -0.4112 0.8229 0.3921 0.8977 0.2908 0.3311 -0.0025 -9.0E-4 0.0034 -1.334 -0.496 1.83 -0.476 -0.177 0.653 -0.445 -0.166 0.61 23 H 1 0.5343 -0.1381 0.834 -0.3853 0.8383 0.3857 0.7524 0.5274 -0.3947 -0.004 3.0E-4 0.0037 -2.159 0.17 1.989 -0.77 0.061 0.71 -0.72 0.057 0.663 24 H 1 0.956 0.2817 0.0818 0.0438 -0.4128 0.9098 -0.2901 0.8662 0.407 -0.0178 0.0069 0.0109 -2.388 0.931 1.456 -0.852 0.332 0.52 -0.796 0.311 0.486 25 C 13 -0.5952 0.0622 0.8012 0.2423 0.9645 0.1051 0.7662 -0.2567 0.5891 -0.0044 0.0012 0.0031 -2.326 0.662 1.664 -0.83 0.236 0.594 -0.776 0.221 0.555 26 H 1 0.1848 0.5434 0.8189 0.2705 0.7729 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3.35456 3.36072 3.37406 3.37916 3.38837 3.40623 3.41892 3.42342 3.43233 3.43578 3.44337 3.45843 3.46432 3.46927 3.48310 3.49512 3.50959 3.51129 3.51659 3.53413 3.54131 3.55770 3.55949 3.56378 3.56945 3.57371 3.58931 3.60673 3.61804 3.62207 3.63449 3.64091 3.65362 3.66219 3.66525 3.67672 3.68370 3.68935 3.71210 3.71962 3.72252 3.74357 3.75570 3.76332 3.76757 3.77785 3.77867 3.79597 3.79871 3.80614 3.81950 3.83328 3.84245 3.85541 3.86098 3.86819 3.87241 3.89377 3.90753 3.92280 3.92931 3.93957 3.94675 3.96371 3.97168 3.97513 3.98625 3.99175 4.00806 4.01719 4.02566 4.03157 4.03774 4.04083 4.05384 4.05993 4.06662 4.08255 4.10240 4.11025 4.11775 4.13436 4.14812 4.15814 4.17086 4.17578 4.18989 4.19158 4.19842 4.21132 4.22889 4.24244 4.25258 4.25505 4.26266 4.27627 4.28446 4.29178 4.30165 4.30694 4.30807 4.33571 4.34045 4.34393 4.35860 4.37300 4.37562 4.39153 4.40748 4.41389 4.42176 4.42853 4.44686 4.45985 4.46542 4.46882 4.48208 4.49884 4.51725 4.52339 4.53378 4.54695 4.56067 4.56713 4.59341 4.60241 4.61085 4.61943 4.64262 4.65775 4.67994 4.68332 4.70644 4.72408 4.73665 4.74389 4.75980 4.76563 4.78636 4.79559 4.81288 4.81780 4.82748 4.83512 4.84031 4.85743 4.86477 4.87410 4.89041 4.91168 4.92261 4.94280 4.96062 4.96623 4.97651 4.98699 5.00924 5.02558 5.03343 5.04996 5.05694 5.07380 5.08146 5.10095 5.11618 5.13413 5.15444 5.16529 5.17530 5.18100 5.18697 5.21131 5.23853 5.24600 5.26006 5.28235 5.29210 5.31011 5.33306 5.35634 5.36827 5.36880 5.38660 5.39079 5.41585 5.44071 5.46416 5.47460 5.49248 5.49381 5.50114 5.52496 5.55759 5.57297 5.59546 5.60461 5.64389 5.64946 5.66469 5.67117 5.68846 5.71701 5.73232 5.74242 5.74735 5.77535 5.79145 5.80162 5.84595 5.86658 5.87871 5.90914 5.96359 6.00508 6.04815 6.16850 6.20112 6.44960 6.51985 6.84902 6.96016 7.16961 7.40287 7.51995 22.72673 23.04695 23.20062 23.26558 23.35333 23.40920 23.45447 23.56130 23.57401 23.70836 23.74236 44.43264 1-A. -2.1424 -0.1185 0.3630 2.1762 -79.1455 -70.4340 -72.9927 -0.3584 3.1736 2.0668 -4.9548 3.7568 1.1980 -0.3584 3.1736 2.0668 -18.1666 -0.9221 -1.9503 12.5166 -3.4109 9.0745 0.2986 1.2769 -4.3465 2.1599 -2838.9340 -624.4685 -221.4883 -10.4434 32.9869 7.1847 5.6858 1.9431 3.6114 -511.0570 -474.4734 -136.2917 10.2596 -2.9531 -2.5695 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: 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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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-503.8146058 S2=0.480972 S2-1=0. S2A=0.087936 RMSD=3.237e-09 Dipole=-0.8428876,-0.0466113,0.1428235 Quadrupole=-3.6837591,2.7930672,0.8906919,-0.266451,2.3594743,1.5366384 PG=C01 [X(C11H16O1)] 0 -1.136493 -0.084364 -0.338389 0 -1.508893 1.351618 0.07443 0 -3.000201 1.308096 -0.299794 0 -2.980158 -0.166516 -0.636137 0 -3.012131 -1.1652 0.50684 0 -1.481351 -1.228941 0.635409 0 -0.786591 -0.281188 -1.358536 0 -1.321966 1.513151 1.147992 0 -0.919577 2.09694 -0.47835 0 -3.229384 1.928534 -1.177576 0 -3.701067 1.586739 0.504748 0 -3.33772 -0.493398 -1.61967 0 -3.521546 -0.774001 1.402913 0 -3.482181 -2.123977 0.247287 0 -1.06299 -2.174369 0.261796 0 -1.071416 -1.064213 1.644683 0 0.838691 -0.058246 -0.011396 0 1.450065 1.020239 0.537514 0 1.49653 -1.156915 -0.459079 0 2.917531 1.206273 0.207076 0 1.004368 1.669267 1.29443 0 1.116049 -1.824989 -1.2383 0 3.426174 1.467267 1.159983 0 3.097319 2.041838 -0.49102 0 2.936364 -1.173944 -0.023112 0 3.027716 -1.354672 1.066449 0 3.525741 -1.935905 -0.550603 0 3.514668 0.076297 -0.37205