Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 42 42 593 (5D, 7F) def2TZVPP 81 C1[X(C11H18)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1418,1.4413,-.3157;2.2483,-.9246,.4112;3.0892,.1787,-.2944;2.0025,1.8431,-1.3294;2.5364,2.2463,.3236;3.3947,-.1258,-1.3075;4.0078,.3821,.2768;1.4111,-.0738,1.3867;.6339,-.6507,1.9114;2.0111,.4776,2.1263;1.1222,-1.4191,-.5318;.5584,-2.2486,-.0671;1.4993,-1.7841,-1.5001;2.8627,-1.7294,.8434;.8945,.7887,.2437;.2937,-.128,-.6971;.2061,.2471,-1.7253;-1.6054,-.4976,-.2715;-2.164,.9335,-.2951;-3.5153,.6777,.3763;-3.5082,-.8047,.0831;-1.6032,-1.1533,-1.1436;-1.3108,-.9327,.6859;-2.2758,1.2697,-1.3382;-1.4926,1.6448,.2151;-4.3687,1.2443,-.0284;-3.4653,.8737,1.4582;-3.9643,-1.1136,-.8649;-3.6809,-1.5235,.892; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_740_ABO_C-TS_stableSP/Gau-55896.inp" -scrdir="/fast/scratch/foo/job_740_ABO_C-TS_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 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 666 A 593 A 867 666 633.3513418083 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 -0.0225278618 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1418,1.4413,-.3157;2.2483,-.9246,.4112;3.0892,.1787,-.2944;2.0025,1.8431,-1.3294;2.5364,2.2463,.3236;3.3947,-.1258,-1.3075;4.0078,.3821,.2768;1.4111,-.0738,1.3867;.6339,-.6507,1.9114;2.0111,.4776,2.1264;1.1222,-1.4191,-.5318;.5584,-2.2486,-.0671;1.4993,-1.7841,-1.5001;2.8627,-1.7294,.8434;.8945,.7887,.2437;.2937,-.128,-.6971;.2061,.2471,-1.7253;-1.6054,-.4976,-.2715;-2.164,.9335,-.2951;-3.5153,.6777,.3763;-3.5082,-.8047,.0831;-1.6032,-1.1533,-1.1436;-1.3107,-.9327,.6859;-2.2758,1.2697,-1.3382;-1.4926,1.6448,.2151;-4.3687,1.2443,-.0284;-3.4653,.8737,1.4582;-3.9643,-1.1135,-.8649;-3.6809,-1.5235,.892; 0.000000 2.477258 0.000000 1.578657 1.556328 0.000000 1.099278 3.278714 2.241073 0.000000 1.101121 3.185114 2.227656 1.783206 0.000000 2.238097 2.214923 1.101061 2.411500 3.003974 0.000000 2.225948 2.195677 1.100634 2.955608 2.375371 1.773102 0.000000 2.393221 1.541496 2.388698 3.376589 2.789174 3.345988 2.860459 0.000000 3.407337 2.220820 3.403250 4.312160 3.812236 4.273002 3.888619 1.100969 0.000000 2.628555 2.228018 2.666791 3.715729 2.579582 3.750939 2.723344 1.100514 1.793246 0.000000 3.044327 1.549865 2.545305 3.471738 4.020797 2.727327 3.496397 2.360918 2.607391 3.384307 0.000000 4.022924 2.199491 3.514053 4.518927 4.926372 3.753549 4.351668 2.751401 2.544347 3.788624 1.105398 0.000000 3.495474 2.225489 2.798929 3.665898 4.543695 2.525723 3.760593 3.356505 3.697565 4.304426 1.101331 1.776099 0.000000 3.452032 1.100960 2.233126 4.268954 4.022816 2.735101 2.467911 2.267878 2.696661 2.691131 2.239892 2.531526 2.711804 0.000000 1.514725 2.190019 2.340602 2.194036 2.196980 3.081101 3.139877 1.522295 2.218377 2.210882 2.351101 3.071606 3.166339 3.251862 0.000000 2.454298 2.384040 2.841031 2.684219 3.421827 3.160504 3.873421 2.365148 2.682086 3.359799 1.542971 2.227994 2.200226 3.396765 1.444453 0.000000 2.675824 3.179330 3.219426 2.435402 3.691230 3.237393 4.298795 3.352553 3.770266 4.259858 2.244935 3.016958 2.418415 4.190781 2.155034 1.097950 0.000000 4.219301 3.936947 4.743144 4.428867 5.003754 5.119775 5.708077 3.468214 3.131001 4.447419 2.890787 2.790993 3.578219 4.767030 2.858241 1.980956 2.439173 0.000000 4.335646 4.839393 5.307158 4.388226 4.919320 5.748533 6.222673 4.077315 3.899575 4.847920 4.048421 4.193921 4.717730 5.801315 3.108953 2.707097 2.851997 1.536446 0.000000 5.750165 5.982299 6.657220 5.891798 6.251904 7.157390 7.529532 5.084824 4.619247 5.800320 5.169868 5.035341 5.892992 6.833143 4.413200 4.038494 4.295426 2.334239 1.530429 0.000000 6.093065 5.767103 6.680972 6.274816 6.775201 7.074163 7.611540 5.141317 4.530312 6.023414 4.711257 4.317908 5.342336 6.482426 4.684918 3.939623 4.262883 1.959748 2.229629 1.511135 0.000000 4.630526 4.159790 4.951157 4.691865 5.553899 5.104985 5.988130 4.080887 3.819770 5.139581 2.805803 2.651585 3.185963 4.921847 3.454610 2.201943 2.360659 1.091116 2.321466 3.052670 2.292458 0.000000 4.308025 3.569683 4.642862 4.769090 5.003807 5.173558 5.493889 2.938944 2.315869 3.885672 2.763822 2.406703 3.660585 4.251772 2.832340 2.265957 3.083296 1.092141 2.274469 2.747617 2.282214 1.865847 0.000000 4.537596 5.323799 5.573429 4.316520 5.183844 5.839722 6.548221 4.777394 4.765979 5.568464 4.407511 4.693258 4.858308 6.337086 3.575533 2.994422 2.712055 2.170433 1.101661 2.196897 2.800378 2.522142 3.143118 0.000000 3.678569 4.542509 4.837563 3.826254 4.075107 5.416493 5.643780 3.571823 3.559329 4.158256 4.096601 4.409561 4.863135 5.545165 2.536125 2.676820 2.933259 2.199802 1.103109 2.247767 3.174863 3.112424 2.626437 1.779507 0.000000 6.519816 6.977271 7.538376 6.530188 6.986322 7.986437 8.426274 6.094792 5.690365 6.777363 6.123469 6.039676 6.765372 7.867448 5.289910 4.905906 4.980214 3.275526 2.242442 1.101390 2.225106 3.826229 3.821076 2.469137 2.914058 0.000000 5.908272 6.080717 6.820259 6.213400 6.260291 7.463677 7.581788 4.968114 4.396886 5.531160 5.501078 5.316485 6.360985 6.870071 4.526575 4.447265 4.899585 2.886408 2.184221 1.100655 2.170209 3.787537 2.915737 3.064552 2.455853 1.778616 0.000000 6.641757 6.345148 7.193580 6.675331 7.413513 7.438126 8.191115 5.919958 5.391300 6.869106 5.106524 4.730685 5.541115 7.064419 5.334381 4.373746 4.470298 2.509177 2.785023 2.225040 1.096422 2.377844 3.078813 2.958913 3.857965 2.534273 3.097596 0.000000 6.644715 5.978793 7.080961 6.969194 7.293117 7.540235 7.945169 5.317440 4.518741 6.158483 5.010800 4.406515 5.711813 6.547080 5.167327 4.502230 5.009391 2.591135 3.122049 2.266874 1.095849 2.932218 2.451362 3.840628 3.909577 2.996769 2.472589 1.826241 0.000000 C11H18 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1418,-1.4413,-.3157;-2.2483,.9246,.4112;-3.0892,-.1787,-.2944;-2.0025,-1.8431,-1.3294;-2.5364,-2.2463,.3236;-3.3947,.1258,-1.3075;-4.0078,-.3821,.2768;-1.4111,.0738,1.3867;-.6339,.6507,1.9114;-2.0111,-.4776,2.1264;-1.1222,1.4191,-.5318;-.5584,2.2486,-.0671;-1.4993,1.7841,-1.5001;-2.8627,1.7294,.8434;-.8945,-.7887,.2437;-.2937,.128,-.6971;-.2061,-.2471,-1.7253;1.6054,.4976,-.2715;2.164,-.9335,-.2951;3.5153,-.6777,.3763;3.5082,.8047,.0831;1.6032,1.1533,-1.1436;1.3107,.9327,.6859;2.2758,-1.2697,-1.3382;1.4926,-1.6448,.2151;4.3687,-1.2443,-.0284;3.4653,-.8737,1.4582;3.9643,1.1135,-.8649;3.6809,1.5235,.892; 2.6104355 0.5907552 0.5513619 -10.29983 -10.28774 -10.28149 -10.28084 -10.28040 -10.28018 -10.28013 -10.27904 -10.27884 -10.27594 -10.27294 -0.98069 -0.91469 -0.83618 -0.81295 -0.78764 -0.76314 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0.88898 0.89236 0.90625 0.92677 0.93160 0.94309 0.94806 0.95878 0.96746 0.97434 0.98047 0.99767 1.00010 1.00644 1.01401 1.02060 1.03117 1.03518 1.05720 1.06891 1.07574 1.07914 1.08660 1.09449 1.10481 1.11865 1.12694 1.13024 1.13987 1.14383 1.15801 1.16680 1.16992 1.18183 1.18410 1.19483 1.20417 1.20954 1.21313 1.21955 1.22850 1.23979 1.25002 1.25367 1.26212 1.26823 1.29013 1.29508 1.30233 1.31599 1.31939 1.32069 1.33543 1.34171 1.34739 1.35379 1.36599 1.37019 1.38860 1.39487 1.41310 1.41365 1.42043 1.43021 1.44211 1.44616 1.45235 1.46823 1.47894 1.48418 1.49240 1.50488 1.50918 1.51508 1.52535 1.53490 1.54120 1.54443 1.55239 1.55743 1.56471 1.57125 1.57769 1.58793 1.60024 1.60702 1.60860 1.63071 1.64770 1.65426 1.65586 1.67153 1.69569 1.71633 1.72022 1.72842 1.73215 1.75068 1.76120 1.76673 1.77671 1.78503 1.78954 1.81561 1.82331 1.82791 1.85622 1.86933 1.88538 1.89305 1.91645 1.91859 1.94881 1.97438 1.98044 2.00618 2.03555 2.06364 2.08999 2.12092 2.13482 2.17034 2.18546 2.20579 2.22401 2.24302 2.27382 2.30613 2.32137 2.33766 2.35212 2.40882 2.42756 2.44834 2.45791 2.47877 2.49250 2.51463 2.52967 2.53216 2.54828 2.56589 2.57784 2.58296 2.59490 2.60744 2.62196 2.63517 2.65057 2.66137 2.66329 2.67483 2.68123 2.69363 2.71173 2.71410 2.71935 2.73613 2.74209 2.75179 2.76896 2.79049 2.79938 2.82145 2.83290 2.84910 2.86368 2.86835 2.87394 2.88557 2.89878 2.91063 2.91469 2.92408 2.94367 2.95284 2.96605 2.97957 2.99018 2.99337 2.99825 3.00977 3.02448 3.03240 3.03996 3.04527 3.05988 3.06859 3.09057 3.10249 3.11855 3.12707 3.13026 3.13910 3.15145 3.15339 3.17029 3.18580 3.20483 3.21312 3.22007 3.23610 3.24347 3.24723 3.25419 3.25992 3.27500 3.28137 3.28830 3.29980 3.30471 3.31308 3.31644 3.33712 3.34100 3.35274 3.35876 3.36180 3.37029 3.38195 3.38822 3.39899 3.40419 3.41468 3.42603 3.43328 3.44477 3.44888 3.46004 3.46383 3.46919 3.48828 3.49806 3.51029 3.51845 3.52341 3.53788 3.54126 3.55400 3.56650 3.57522 3.58527 3.59573 3.60210 3.61726 3.62568 3.63292 3.64254 3.65660 3.66672 3.67599 3.68246 3.70158 3.70924 3.71064 3.72821 3.74681 3.75171 3.75913 3.76869 3.77455 3.78837 3.79185 3.79508 3.79791 3.81784 3.82267 3.84038 3.85747 3.86189 3.87071 3.87713 3.88018 3.89169 3.89864 3.90864 3.91734 3.92653 3.93972 3.95015 3.96606 3.96972 3.98093 3.99025 3.99475 4.01520 4.02291 4.03256 4.03862 4.04562 4.05130 4.06772 4.07966 4.08562 4.09232 4.09884 4.11524 4.12015 4.13171 4.13498 4.15730 4.17000 4.17760 4.18397 4.18646 4.19295 4.19830 4.20598 4.21556 4.21926 4.22489 4.24048 4.24736 4.25322 4.26082 4.26849 4.27769 4.29031 4.29384 4.31139 4.31600 4.33510 4.34053 4.34818 4.35793 4.35924 4.37004 4.37356 4.38830 4.39461 4.41060 4.41733 4.42942 4.43372 4.46101 4.47545 4.48621 4.49145 4.49754 4.51778 4.53398 4.54639 4.55123 4.55715 4.57522 4.58541 4.60008 4.61299 4.62675 4.64232 4.64797 4.65840 4.67241 4.68193 4.69315 4.70235 4.70671 4.73001 4.73729 4.75422 4.75789 4.77929 4.80135 4.82238 4.83304 4.84303 4.85212 4.86614 4.87647 4.89210 4.90225 4.90899 4.91387 4.92435 4.93694 4.95911 4.96943 4.99240 4.99987 5.00895 5.01656 5.02641 5.03149 5.04956 5.06235 5.07199 5.08701 5.10266 5.11094 5.11427 5.13527 5.13948 5.15060 5.16583 5.17167 5.19544 5.20218 5.22244 5.23591 5.24093 5.25643 5.29055 5.30100 5.32439 5.33013 5.34770 5.35896 5.39255 5.40581 5.42014 5.42269 5.44021 5.46922 5.48071 5.49158 5.52529 5.53204 5.54406 5.55737 5.57186 5.58484 5.60711 5.61894 5.62886 5.64183 5.65587 5.67228 5.68625 5.69870 5.72663 5.73787 5.76585 5.76729 5.79742 5.80882 5.81382 5.85142 5.85937 5.90351 5.91063 5.92522 5.97325 5.97722 22.85074 23.28105 23.29769 23.39332 23.44123 23.50828 23.53953 23.57928 23.58862 23.61713 23.85531 -10.29746 -10.28768 -10.28723 -10.28507 -10.28079 -10.27995 -10.27980 -10.27934 -10.27545 -10.27307 -10.27152 -0.97567 -0.92026 -0.83792 -0.80928 -0.78412 -0.76617 -0.73728 -0.68652 -0.64850 -0.62993 -0.60271 -0.57390 -0.55674 -0.54848 -0.53137 -0.52849 -0.48806 -0.47983 -0.46667 -0.45995 -0.44617 -0.43849 -0.41984 -0.41522 -0.40839 -0.40416 -0.39873 -0.39750 -0.37888 -0.34083 -0.23441 0.01733 0.10346 0.12161 0.12711 0.13492 0.14410 0.15318 0.15997 0.16677 0.17085 0.17292 0.17624 0.18968 0.19568 0.20245 0.21487 0.21952 0.22299 0.22612 0.23941 0.24238 0.24886 0.25110 0.25890 0.26782 0.27550 0.27935 0.28946 0.29683 0.30316 0.30615 0.31198 0.32153 0.32507 0.33832 0.33986 0.35787 0.36843 0.37539 0.38979 0.40130 0.41150 0.42055 0.43347 0.44542 0.45006 0.45265 0.45646 0.46196 0.47439 0.47740 0.48501 0.48789 0.49048 0.49931 0.50093 0.50738 0.51183 0.51480 0.52166 0.52297 0.52548 0.52843 0.53515 0.53746 0.54119 0.54764 0.54943 0.55375 0.55750 0.56090 0.57059 0.57877 0.58001 0.58634 0.59924 0.60776 0.62049 0.63357 0.63947 0.64635 0.65951 0.67370 0.69031 0.72295 0.73176 0.73999 0.75098 0.76378 0.78551 0.80649 0.81297 0.82911 0.84229 0.85230 0.86726 0.87063 0.88847 0.89676 0.90627 0.92597 0.93064 0.94249 0.94764 0.95895 0.96674 0.97407 0.97873 0.99543 0.99993 1.00615 1.01198 1.01923 1.02876 1.03363 1.05692 1.07062 1.07399 1.07974 1.08654 1.09473 1.10432 1.11807 1.12690 1.12874 1.13946 1.14553 1.15787 1.16650 1.16941 1.18179 1.18499 1.19466 1.20457 1.20819 1.21269 1.22115 1.22894 1.24190 1.24947 1.25378 1.26300 1.26914 1.29101 1.29144 1.30261 1.31536 1.31896 1.32120 1.33949 1.34155 1.34500 1.35239 1.36650 1.37065 1.38852 1.39307 1.41216 1.41400 1.41980 1.43016 1.44328 1.44680 1.45180 1.46969 1.47875 1.48325 1.49249 1.50642 1.50884 1.51406 1.52584 1.53574 1.54015 1.54422 1.55238 1.55527 1.56432 1.57010 1.57669 1.58924 1.60207 1.60654 1.60945 1.62895 1.64796 1.65308 1.65606 1.67121 1.69680 1.71328 1.72108 1.72769 1.73121 1.75210 1.75940 1.76547 1.77395 1.78399 1.78958 1.81663 1.82318 1.82772 1.85447 1.86862 1.88434 1.88995 1.91598 1.92072 1.94632 1.97478 1.98135 2.00476 2.04101 2.06445 2.09050 2.12104 2.13371 2.17195 2.18671 2.20460 2.22494 2.24275 2.27382 2.30665 2.32100 2.34064 2.35112 2.40928 2.43049 2.45134 2.45943 2.47969 2.49316 2.51580 2.52592 2.53331 2.54824 2.56682 2.57780 2.58317 2.59759 2.60707 2.62192 2.63541 2.65013 2.66165 2.66291 2.67426 2.67985 2.69443 2.70937 2.71353 2.71922 2.73746 2.74428 2.75204 2.76825 2.78954 2.79836 2.82119 2.83357 2.84867 2.86439 2.86879 2.87316 2.88636 2.89573 2.90819 2.91192 2.92201 2.94407 2.95640 2.96460 2.97828 2.98819 2.99242 3.00044 3.00720 3.02387 3.03157 3.03797 3.04662 3.05906 3.06637 3.09053 3.10228 3.11756 3.12465 3.13166 3.13898 3.14560 3.14885 3.17110 3.18463 3.20028 3.21132 3.22053 3.23513 3.23982 3.24770 3.25642 3.26067 3.27450 3.28016 3.28751 3.29955 3.30510 3.31338 3.31625 3.33643 3.33984 3.35253 3.35747 3.36034 3.37271 3.38110 3.38988 3.39728 3.40577 3.41898 3.42573 3.43044 3.44634 3.44722 3.46015 3.46423 3.47070 3.48718 3.49945 3.51017 3.51764 3.52211 3.53917 3.54333 3.55317 3.56369 3.57540 3.58495 3.59617 3.60036 3.61401 3.62609 3.63157 3.64371 3.65700 3.66758 3.67608 3.68265 3.69994 3.70866 3.71056 3.72753 3.74419 3.75067 3.75780 3.76510 3.77316 3.78720 3.79282 3.79546 3.79593 3.81900 3.82519 3.84120 3.85730 3.86443 3.87044 3.87600 3.87918 3.89498 3.89876 3.90867 3.91832 3.92780 3.94059 3.94964 3.96673 3.96948 3.98070 3.99272 3.99624 4.01616 4.02214 4.03261 4.03722 4.04551 4.05170 4.06704 4.07953 4.08457 4.09422 4.09840 4.11558 4.12018 4.13279 4.13691 4.15780 4.17097 4.17680 4.18288 4.18650 4.19322 4.19755 4.20628 4.21569 4.21956 4.22784 4.24045 4.24851 4.25385 4.26031 4.26863 4.27835 4.28946 4.29442 4.30946 4.31739 4.33425 4.34002 4.34914 4.35729 4.35946 4.37015 4.37569 4.38809 4.39399 4.41046 4.41854 4.43238 4.43580 4.46059 4.47496 4.48597 4.49068 4.49888 4.51637 4.53457 4.54646 4.55213 4.55711 4.57473 4.58338 4.59956 4.61179 4.63094 4.64185 4.64878 4.65814 4.67128 4.68237 4.69383 4.70127 4.70653 4.72878 4.73642 4.75426 4.75906 4.78050 4.79984 4.82170 4.83430 4.84062 4.85144 4.86686 4.87407 4.89182 4.90273 4.90727 4.91411 4.92424 4.93647 4.96008 4.96768 4.99306 4.99853 5.00826 5.01758 5.02608 5.03221 5.04866 5.06238 5.07094 5.08652 5.10121 5.11011 5.11355 5.13721 5.14002 5.15028 5.16500 5.17042 5.19645 5.20045 5.22380 5.23583 5.23935 5.25611 5.29068 5.29998 5.32490 5.33002 5.34816 5.35826 5.39205 5.40579 5.41954 5.42250 5.44035 5.46657 5.47865 5.49070 5.52501 5.53220 5.54312 5.55783 5.57070 5.58438 5.60621 5.61861 5.62934 5.64058 5.65589 5.67240 5.68450 5.69935 5.72678 5.73512 5.76455 5.76707 5.79724 5.80653 5.81239 5.85060 5.85938 5.90338 5.91065 5.92570 5.97299 5.97654 22.86484 23.27358 23.29256 23.39490 23.44267 23.50870 23.53715 23.57708 23.58783 23.61794 23.85674 1-A. -0.1398 0.5696 -0.3637 0.6901 -70.5633 -71.8357 -68.4311 0.0715 -0.8462 0.4064 -0.2866 -1.5590 1.8456 0.0715 -0.8462 0.4064 -9.2486 2.4494 -2.9318 -0.5854 -3.1084 -1.2095 1.5485 0.7421 0.1011 1.5460 -2423.2622 -486.7182 -290.9070 -11.7290 -27.6493 0.1302 2.4526 2.1509 -0.3713 -474.5635 -430.6531 -125.0268 -2.1025 -2.1908 3.1298 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= 663 663 663 663 663 MxSgAt= 29 MxSgA2= 29. 1 open 1 0 1 -429.664295510083 -429.733087382057 -0.068791871973 -429.803602179327 -0.070514797270 -429.811540201884 -0.007938022557 -429.812602719305 -0.001062517421 -429.812930495157 -0.000327775852 -429.813063554207 -0.000133059049 -429.813104896215 -0.000041342008 -429.813125155910 -0.000020259696 -429.813133333493 -0.000008177583 -429.813145056127 -0.000011722634 -429.813150883658 -0.000005827531 -429.813150973388 -0.000000089730 -429.813151043217 -0.000000069829 -429.813151079144 -0.000000035927 -429.813151097029 -0.000000017886 -429.813151104878 -0.000000007848 -429.813151105978 -0.000000001100 -429.813151106344 -0.000000000366 -429.813151106413 -0.000000000069 -429.813151106418 -0.000000000006 -429.813151106 21 0.7337 4.271256311780e+02 -2.262072779406e+03 7.718051831752e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423573154 LenY= 64423128932 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. 0.7337 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 H H H H C H H C H H H C C H C C C C H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 1 1 1 1 1 1 1 1 -0.01670 0.03745 0.03802 0.00030 0.00108 -0.00032 0.00123 0.00245 0.00175 0.00103 0.04482 -0.00593 -0.00195 0.00053 0.20307 -0.13917 0.00396 -0.03482 -0.06712 0.02120 -0.16438 -0.02015 -0.01446 0.00086 0.00003 -0.00343 -0.00046 0.00613 0.00539 -9.38523 21.05255 21.36859 0.66163 2.41901 -0.71520 2.74477 1.37467 3.91627 2.30577 25.19276 -13.26233 -4.36337 1.18908 114.14318 -78.22619 8.85126 -19.57311 -37.72726 11.91422 -92.39896 -45.03665 -32.32132 1.93053 0.07254 -7.67431 -1.02267 13.69994 12.04541 -3.34888 7.51207 7.62484 0.23608 0.86316 -0.25520 0.97940 0.49052 1.39742 0.82276 8.98940 -4.73233 -1.55696 0.42429 40.72912 -27.91305 3.15835 -6.98417 -13.46203 4.25129 -32.97025 -16.07020 -11.53305 0.68886 0.02588 -2.73838 -0.36491 4.88848 4.29810 -3.13058 7.02238 7.12779 0.22069 0.80689 -0.23856 0.91556 0.45854 1.30633 0.76912 8.40340 -4.42384 -1.45547 0.39664 38.07407 -26.09345 2.95246 -6.52889 -12.58446 3.97416 -30.82098 -15.02261 -10.78123 0.64395 0.02420 -2.55987 -0.34113 4.56981 4.01792 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 0.009743 -0.009486 0.014855 -0.000793 0.007630 -0.002191 0.004833 -0.006265 -0.007435 -0.000461 -0.014499 -0.000643 -0.004082 -0.001700 0.162678 -0.400223 -0.001624 0.177779 0.016971 0.005065 -0.579299 -0.006947 -0.006714 0.003507 0.018352 0.003720 0.005505 -0.007071 0.002480 -0.010674 0.011376 0.012135 -0.003801 0.000775 -0.001224 -0.002098 0.003427 0.006882 -0.006014 0.034764 0.001830 0.000131 0.002520 0.150952 0.204559 0.016746 -0.080976 -0.028638 -0.007782 0.303573 0.004426 0.003071 -0.003338 -0.011217 -0.007464 -0.005287 0.032183 0.004073 0.000930 -0.001890 -0.026991 0.004594 -0.008405 0.003415 -0.002735 0.002837 0.000553 0.006476 -0.020265 -0.001187 0.003951 -0.000820 -0.313631 0.195664 -0.015122 -0.096803 0.011667 0.002717 0.275726 0.002521 0.003643 -0.000169 -0.007135 0.003744 -0.000218 -0.025112 -0.006553 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 -0.002651 -0.022365 -0.040738 0.000063 0.009231 -0.003691 -0.000841 -0.011574 0.000412 -0.003910 -0.022696 0.005327 0.001182 -0.003479 -0.594558 -0.149637 -0.000918 0.093035 -0.003020 0.008638 0.081317 0.003771 0.005310 -0.001039 -0.004907 0.003299 0.000689 -0.004164 -0.000523 0.017280 0.019257 0.006981 0.007546 -0.000099 0.003629 -0.001770 -0.005801 0.003646 -0.007442 -0.002812 0.002305 0.000088 0.000295 0.257145 -0.197404 -0.002720 0.051473 -0.019457 0.000203 -0.167016 -0.003978 -0.001855 -0.003819 -0.005529 -0.000092 0.000489 0.018976 -0.011753 0.001750 -0.014772 0.000253 0.004845 0.001569 -0.002205 -0.001578 0.016945 0.009590 0.003522 -0.000628 -0.001444 -0.001842 0.000868 -0.236303 -0.072132 -0.026159 0.017581 -0.030114 0.003272 0.015766 -0.008367 0.007240 -0.004180 0.001398 -0.000058 0.006882 0.019157 -0.037916 -0.5046 -0.5974 0.6233 -0.3463 0.8013 0.4878 0.7909 -0.0303 0.6113 -0.0147 -0.0085 0.0232 -1.978 -1.136 3.113 -0.706 -0.405 1.111 -0.66 -0.379 1.039 1 C 13 0.8401 0.3108 -0.4446 0.1535 0.65 0.7443 -0.5203 0.6935 -0.4984 -0.028 -0.0108 0.0388 -3.751 -1.452 5.203 -1.338 -0.518 1.856 -1.251 -0.484 1.735 2 C 13 -0.5197 -0.4805 0.7064 0.4598 0.5396 0.7053 0.7201 -0.6913 0.0595 -0.0323 -0.0222 0.0545 -4.334 -2.985 7.319 -1.547 -1.065 2.612 -1.446 -0.996 2.441 3 C 13 0.5641 0.6059 -0.5609 -0.6417 0.7493 0.164 0.5196 0.2674 0.8115 -0.0082 -0.0028 0.011 -4.39 -1.491 5.881 -1.567 -0.532 2.099 -1.464 -0.497 1.962 4 H 1 0.1865 -0.3257 0.9269 -0.5426 0.7524 0.3736 0.819 0.5726 0.0364 -0.009 -0.0051 0.0141 -4.789 -2.723 7.512 -1.709 -0.971 2.68 -1.598 -0.908 2.506 5 H 1 0.7984 0.5747 -0.1796 -0.3646 0.6989 0.6153 0.4791 -0.4258 0.7675 -0.0057 -0.0012 0.0069 -3.022 -0.661 3.683 -1.078 -0.236 1.314 -1.008 -0.221 1.229 6 H 1 0.2026 0.5995 0.7743 -0.0687 0.7975 -0.5994 0.9768 -0.0682 -0.2028 -0.0044 -8.0E-4 0.0053 -2.358 -0.448 2.806 -0.842 -0.16 1.001 -0.787 -0.149 0.936 7 H 1 0.5418 0.7054 -0.457 0.7544 -0.1684 0.6344 -0.3706 0.6885 0.6234 -0.0164 -0.0086 0.025 -2.206 -1.149 3.355 -0.787 -0.41 1.197 -0.736 -0.383 1.119 8 C 13 0.7832 0.2948 -0.5475 0.6109 -0.5289 0.5891 0.1158 0.7958 0.5943 -0.0098 -0.0043 0.0141 -5.244 -2.281 7.525 -1.871 -0.814 2.685 -1.749 -0.761 2.51 9 H 1 0.4873 0.8724 0.0382 0.6895 -0.4113 0.5961 -0.5358 0.2642 0.802 -0.008 -0.0046 0.0126 -4.292 -2.435 6.726 -1.531 -0.869 2.4 -1.432 -0.812 2.244 10 H 1 0.8017 0.3096 0.5113 -0.4741 -0.1916 0.8594 -0.364 0.9314 0.0069 -0.0251 -0.0186 0.0436 -3.362 -2.492 5.855 -1.2 -0.889 2.089 -1.121 -0.831 1.953 11 C 13 0.6992 -0.5409 -0.4675 0.3375 -0.3267 0.8828 0.6302 0.7751 0.0459 -0.0063 2.0E-4 0.0061 -3.364 0.122 3.242 -1.2 0.043 1.157 -1.122 0.041 1.081 12 H 1 0.9582 -0.277 -0.071 0.2828 0.8816 0.3779 -0.0421 -0.3822 0.9231 -0.0044 -3.0E-4 0.0047 -2.364 -0.149 2.513 -0.843 -0.053 0.897 -0.788 -0.05 0.838 13 H 1 0.8407 0.4924 -0.2252 0.2523 0.0118 0.9676 -0.4791 0.8703 0.1143 -0.0038 -7.0E-4 0.0045 -2.036 -0.391 2.427 -0.727 -0.14 0.866 -0.679 -0.13 0.81 14 H 1 0.7205 0.5552 -0.4155 0.1205 0.4899 0.8634 0.6829 -0.6722 0.286 -0.4438 -0.4118 0.8556 -59.55 -55.261 114.811 -21.249 -19.718 40.967 -19.864 -18.433 38.297 15 C 13 0.9301 0.2277 0.2883 -0.3541 0.7646 0.5385 -0.0979 -0.603 0.7918 -0.4981 0.2231 0.275 -66.834 29.932 36.901 -23.848 10.681 13.167 -22.293 9.984 12.309 16 C 13 0.0986 0.4867 0.868 0.995 -0.0624 -0.0781 0.0161 0.8714 -0.4904 -0.0301 -0.0014 0.0315 -16.058 -0.722 16.78 -5.73 -0.258 5.988 -5.357 -0.241 5.597 17 H 1 -0.2714 0.9447 -0.1842 -0.217 0.1264 0.968 0.9377 0.3027 0.1707 -0.1111 -0.106 0.2172 -14.913 -14.23 29.143 -5.321 -5.078 10.399 -4.974 -4.747 9.721 18 C 13 0.1912 0.8461 0.4975 0.7779 -0.4397 0.4489 -0.5986 -0.3012 0.7423 -0.047 0.0074 0.0396 -6.31 1.0 5.311 -2.252 0.357 1.895 -2.105 0.333 1.772 19 C 13 -0.4292 0.8845 -0.1827 -0.2953 0.0537 0.9539 0.8536 0.4634 0.2381 -0.0126 0.0028 0.0098 -1.697 0.381 1.316 -0.606 0.136 0.47 -0.566 0.127 0.439 20 C 13 0.9788 -0.0895 0.1844 -0.1939 -0.1115 0.9747 0.0667 0.9897 0.1265 -0.6182 0.3071 0.3111 -82.958 41.216 41.742 -29.601 14.707 14.895 -27.672 13.748 13.924 21 C 13 0.9584 -0.109 0.2639 -0.1183 0.6895 0.7146 0.2598 0.7161 -0.6479 -0.0085 -0.0049 0.0134 -4.52 -2.61 7.131 -1.613 -0.931 2.544 -1.508 -0.871 2.379 22 H 1 0.7996 -0.489 0.3485 -0.5826 -0.491 0.6476 0.1456 0.7209 0.6776 -0.0108 -2.0E-4 0.0109 -5.747 -0.095 5.841 -2.05 -0.034 2.084 -1.917 -0.032 1.948 23 H 1 0.2891 0.7429 0.6038 -0.5448 0.6463 -0.5343 0.7872 0.1745 -0.5915 -0.0071 0.001 0.0061 -3.81 0.53 3.279 -1.359 0.189 1.17 -1.271 0.177 1.094 24 H 1 0.1355 0.9827 -0.1265 0.2193 0.0947 0.971 0.9662 -0.1593 -0.2027 -0.0121 -0.0082 0.0203 -6.442 -4.4 10.842 -2.299 -1.57 3.869 -2.149 -1.468 3.617 25 H 1 -0.2634 0.9647 0.0026 0.1123 0.028 0.9933 0.9581 0.2619 -0.1157 -0.0084 0.0037 0.0046 -4.463 1.991 2.472 -1.592 0.71 0.882 -1.489 0.664 0.825 26 H 1 -0.0183 0.8207 -0.5711 -0.4978 0.4879 0.7171 0.8671 0.2974 0.3995 -0.0101 0.0041 0.006 -5.384 2.201 3.183 -1.921 0.785 1.136 -1.796 0.734 1.062 27 H 1 -0.4879 -0.2446 0.838 0.8721 -0.1789 0.4555 0.0385 0.953 0.3006 -0.0418 0.0037 0.0381 -22.277 1.972 20.305 -7.949 0.704 7.245 -7.431 0.658 6.773 28 H 1 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 H H H H C H H C H H H C C H C C C C H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 1 1 1 1 1 1 1 1 -0.01670 0.03745 0.03802 0.00030 0.00108 -0.00032 0.00123 0.00245 0.00175 0.00103 0.04482 -0.00593 -0.00195 0.00053 0.20307 -0.13917 0.00396 -0.03482 -0.06712 0.02120 -0.16438 -0.02015 -0.01446 0.00086 0.00003 -0.00343 -0.00046 0.00613 0.00539 -9.38523 21.05255 21.36859 0.66163 2.41901 -0.71520 2.74477 1.37467 3.91627 2.30577 25.19276 -13.26233 -4.36337 1.18908 114.14318 -78.22619 8.85126 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1.16650 1.16941 1.18179 1.18499 1.19466 1.20457 1.20819 1.21269 1.22115 1.22894 1.24190 1.24947 1.25378 1.26300 1.26914 1.29101 1.29144 1.30261 1.31536 1.31896 1.32120 1.33949 1.34155 1.34500 1.35239 1.36650 1.37065 1.38852 1.39307 1.41216 1.41400 1.41980 1.43016 1.44328 1.44680 1.45180 1.46969 1.47875 1.48325 1.49249 1.50642 1.50884 1.51406 1.52584 1.53574 1.54015 1.54422 1.55238 1.55527 1.56432 1.57010 1.57669 1.58924 1.60207 1.60654 1.60945 1.62895 1.64796 1.65308 1.65606 1.67121 1.69680 1.71328 1.72108 1.72769 1.73121 1.75210 1.75940 1.76547 1.77395 1.78399 1.78958 1.81663 1.82318 1.82772 1.85447 1.86862 1.88434 1.88995 1.91598 1.92072 1.94632 1.97478 1.98135 2.00476 2.04101 2.06445 2.09050 2.12104 2.13371 2.17195 2.18671 2.20460 2.22494 2.24275 2.27382 2.30665 2.32100 2.34064 2.35112 2.40928 2.43049 2.45134 2.45943 2.47969 2.49316 2.51580 2.52592 2.53331 2.54824 2.56682 2.57780 2.58317 2.59759 2.60707 2.62192 2.63541 2.65013 2.66165 2.66291 2.67426 2.67985 2.69443 2.70937 2.71353 2.71922 2.73746 2.74428 2.75204 2.76825 2.78954 2.79836 2.82119 2.83357 2.84867 2.86439 2.86879 2.87316 2.88636 2.89573 2.90819 2.91192 2.92201 2.94407 2.95640 2.96460 2.97828 2.98819 2.99242 3.00044 3.00720 3.02387 3.03157 3.03797 3.04662 3.05906 3.06637 3.09053 3.10228 3.11756 3.12465 3.13166 3.13898 3.14560 3.14885 3.17110 3.18463 3.20028 3.21132 3.22053 3.23513 3.23982 3.24770 3.25642 3.26067 3.27450 3.28016 3.28751 3.29955 3.30510 3.31338 3.31625 3.33643 3.33984 3.35253 3.35747 3.36034 3.37271 3.38110 3.38988 3.39728 3.40577 3.41898 3.42573 3.43044 3.44634 3.44722 3.46015 3.46423 3.47070 3.48718 3.49945 3.51017 3.51764 3.52211 3.53917 3.54333 3.55317 3.56369 3.57540 3.58495 3.59617 3.60036 3.61401 3.62609 3.63157 3.64371 3.65700 3.66758 3.67608 3.68265 3.69994 3.70866 3.71056 3.72753 3.74419 3.75067 3.75780 3.76510 3.77316 3.78720 3.79282 3.79546 3.79593 3.81900 3.82519 3.84120 3.85730 3.86443 3.87044 3.87600 3.87918 3.89498 3.89876 3.90867 3.91832 3.92780 3.94059 3.94964 3.96673 3.96948 3.98070 3.99272 3.99624 4.01616 4.02214 4.03261 4.03722 4.04551 4.05170 4.06704 4.07953 4.08457 4.09422 4.09840 4.11558 4.12018 4.13279 4.13691 4.15780 4.17097 4.17680 4.18288 4.18650 4.19322 4.19755 4.20628 4.21569 4.21956 4.22784 4.24045 4.24851 4.25385 4.26031 4.26863 4.27835 4.28946 4.29442 4.30946 4.31739 4.33425 4.34002 4.34914 4.35729 4.35946 4.37015 4.37569 4.38809 4.39399 4.41046 4.41854 4.43238 4.43580 4.46059 4.47496 4.48597 4.49068 4.49888 4.51637 4.53457 4.54646 4.55213 4.55711 4.57473 4.58338 4.59956 4.61179 4.63094 4.64185 4.64878 4.65814 4.67128 4.68237 4.69383 4.70127 4.70653 4.72878 4.73642 4.75426 4.75906 4.78050 4.79984 4.82170 4.83430 4.84062 4.85144 4.86686 4.87407 4.89182 4.90273 4.90727 4.91411 4.92424 4.93647 4.96008 4.96768 4.99306 4.99853 5.00826 5.01758 5.02608 5.03221 5.04866 5.06238 5.07094 5.08652 5.10121 5.11011 5.11355 5.13721 5.14002 5.15028 5.16500 5.17042 5.19645 5.20045 5.22380 5.23583 5.23935 5.25611 5.29068 5.29998 5.32490 5.33002 5.34816 5.35826 5.39205 5.40579 5.41954 5.42250 5.44035 5.46657 5.47865 5.49070 5.52501 5.53220 5.54312 5.55783 5.57070 5.58438 5.60621 5.61861 5.62934 5.64058 5.65589 5.67240 5.68450 5.69935 5.72678 5.73512 5.76455 5.76707 5.79724 5.80653 5.81239 5.85060 5.85938 5.90338 5.91065 5.92570 5.97299 5.97654 22.86484 23.27358 23.29256 23.39490 23.44267 23.50870 23.53715 23.57708 23.58783 23.61794 23.85674 1-A. -0.1398 0.5696 -0.3637 0.6901 -70.5633 -71.8357 -68.4311 0.0715 -0.8462 0.4064 -0.2866 -1.5590 1.8456 0.0715 -0.8462 0.4064 -9.2486 2.4494 -2.9318 -0.5854 -3.1084 -1.2095 1.5485 0.7421 0.1011 1.5460 -2423.2622 -486.7182 -290.9070 -11.7290 -27.6493 0.1302 2.4526 2.1509 -0.3713 -474.5635 -430.6531 -125.0268 -2.1025 -2.1908 3.1298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-429.8131511 S2=0.733712 S2-1=0. S2A=0.129448 RMSD=3.738e-09 Dipole=0.0549942,-0.2241017,-0.1430748 Quadrupole=-0.2130927,-1.1590681,1.3721608,0.0531915,0.6291377,-0.3021245 PG=C01 [X(C11H18)] 0 2.141798 1.441258 -0.31569 0 2.248338 -0.924559 0.411199 0 3.089239 0.178697 -0.294399 0 2.002502 1.84311 -1.329358 0 2.536417 2.24629 0.32358 0 3.394675 -0.125826 -1.307469 0 4.007782 0.382078 0.276836 0 1.411134 -0.073845 1.386691 0 0.633935 -0.650673 1.911443 0 2.011092 0.477593 2.126352 0 1.122195 -1.419095 -0.531837 0 0.558386 -2.248584 -0.06711 0 1.499315 -1.784074 -1.500083 0 2.862741 -1.729428 0.843411 0 0.894524 0.788715 0.243674 0 0.293667 -0.127978 -0.697118 0 0.20609 0.247078 -1.7253 0 -1.605387 -0.497596 -0.271485 0 -2.163966 0.933522 -0.295084 0 -3.515287 0.677722 0.376266 0 -3.508175 -0.80468 0.083073 0 -1.603164 -1.153266 -1.143624 0 -1.310749 -0.93272 0.685922 0 -2.275758 1.269739 -1.338213 0 -1.492588 1.644758 0.215058 0 -4.368706 1.244259 -0.028421 0 -3.465252 0.873733 1.458171 0 -3.964285 -1.113545 -0.864929 0 -3.680919 -1.523482 0.892003