Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 52 52 714 (5D, 7F) def2TZVPP 96 C1[X(C14H20)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;26;5;6;9;10;12;13;15;16;17;18;19;20;27;28;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2195,-.2155,-.1531;.5882,-1.6469,-.0303;.7025,.9195,-.2665;2.064,-1.8732,-.3761;.3861,-1.9824,1.0026;-.0469,-2.271,-.68;1.6963,1.9877,-.3346;3.0939,-1.0852,.4586;2.267,-2.9505,-.259;2.2157,-1.6504,-1.446;2.9905,1.5678,.3851;1.9165,2.2095,-1.3935;1.3222,2.9296,.1017;3.6326,.2564,-.0943;2.7014,-.931,1.4794;3.9681,-1.7436,.5825;3.7218,2.3843,.2624;2.7886,1.4964,1.4675;3.6274,.228,-1.1987;4.6959,.3131,.1885;-1.777,-.1409,-.0126;-2.1857,1.342,-.0146;-2.6249,-.8673,-1.0417;-3.503,-.4757,.1252;-2.4581,-.8224,1.1614;-3.6997,1.0465,.107;-1.8722,1.8394,-.9438;-1.7389,1.8806,.8334;-2.4185,-1.941,-1.129;-2.7895,-.3844,-2.0121;-2.4767,-.3006,2.1255;-2.2354,-1.8919,1.258;-4.3014,1.3845,-.7476;-4.1661,1.4237,1.0272; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_828_I-TS-cyclooctyne-fo-2.1_tight_redo_stableSP/Gau-22899.inp" -scrdir="/fast/scratch/foo/job_828_I-TS-cyclooctyne-fo-2.1_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 30 31 32 33 34 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 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 -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 804 A 714 A 1054 804 888.3078044469 34 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 -0.0277970970 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 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;26;5;6;9;10;12;13;15;16;17;18;19;20;27;28;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2194,-.2155,-.1531;.5882,-1.6469,-.0303;.7025,.9195,-.2665;2.064,-1.8732,-.3761;.3861,-1.9824,1.0026;-.0469,-2.271,-.68;1.6963,1.9877,-.3345;3.0939,-1.0852,.4586;2.267,-2.9505,-.259;2.2157,-1.6505,-1.446;2.9905,1.5678,.3851;1.9165,2.2095,-1.3935;1.3222,2.9296,.1017;3.6326,.2564,-.0943;2.7014,-.931,1.4794;3.9681,-1.7436,.5825;3.7218,2.3842,.2624;2.7886,1.4964,1.4675;3.6274,.228,-1.1987;4.6959,.3131,.1885;-1.777,-.1409,-.0126;-2.1857,1.342,-.0146;-2.6249,-.8673,-1.0417;-3.503,-.4756,.1252;-2.4581,-.8224,1.1614;-3.6997,1.0465,.1069;-1.8722,1.8394,-.9438;-1.7389,1.8806,.8334;-2.4185,-1.941,-1.129;-2.7895,-.3844,-2.0121;-2.4767,-.3006,2.1255;-2.2354,-1.8919,1.258;-4.3014,1.3845,-.7476;-4.1661,1.4237,1.0272; 0.000000 1.483225 0.000000 1.238725 2.579801 0.000000 2.490019 1.532634 3.108874 0.000000 2.117856 1.104642 3.183053 2.174457 0.000000 2.138679 1.102304 3.303395 2.169529 1.761233 0.000000 2.658589 3.811915 1.460602 3.878540 4.389338 4.614657 0.000000 3.064777 2.614009 3.203660 1.542165 2.903958 3.545053 3.467663 0.000000 3.418151 2.137754 4.174289 1.102490 2.463014 2.448073 4.971584 2.162873 0.000000 2.777776 2.157129 3.207214 1.103293 3.074631 2.468103 3.839425 2.172156 1.761147 0.000000 3.338950 4.034593 2.465766 3.643893 4.446144 5.009712 1.539210 2.655986 4.620924 3.782904 0.000000 3.209217 4.300504 2.099532 4.210093 5.065105 4.943594 1.104110 3.958724 5.294818 3.871885 2.174608 0.000000 3.342526 4.636850 2.135398 4.883144 5.080912 5.434351 1.103392 4.402794 5.966388 4.916364 2.172139 1.762762 0.000000 3.446109 3.590968 3.009148 2.659862 4.093304 4.502215 2.608460 1.547831 3.489424 2.733271 1.536793 2.906467 3.538665 0.000000 3.055676 2.693976 3.235486 2.176476 2.587184 3.743303 3.580419 1.104485 2.699844 3.051517 2.743178 4.328121 4.324874 2.180289 0.000000 4.114419 3.436360 4.298516 2.135678 3.614425 4.241749 4.463659 1.101407 2.249085 2.682210 3.458291 4.872439 5.391711 2.137910 1.751933 0.000000 4.381481 5.114195 3.397228 4.613161 5.544562 6.063235 2.148468 3.531237 5.554039 4.633094 1.102889 2.455942 2.465985 2.159360 3.676022 4.147558 0.000000 3.486757 4.118916 2.773359 3.908679 4.253259 5.181281 2.163793 2.788438 4.798671 4.326586 1.103396 3.074866 2.463760 2.165401 2.428948 3.559724 1.763914 0.000000 3.592210 3.757253 3.146817 2.745066 4.498594 4.473756 2.751780 2.180778 3.582757 2.362683 2.170084 2.625174 3.782021 1.104838 3.061577 2.678806 2.606416 3.069411 0.000000 4.520501 4.556650 4.064773 3.467768 4.950447 5.470541 3.474935 2.143553 4.092799 3.560678 2.126310 3.718087 4.270295 1.101746 2.681907 2.217018 2.289979 2.583374 1.753106 0.000000 2.002723 2.803950 2.708599 4.229198 3.016682 2.824174 4.086357 4.983828 4.930288 4.502791 5.080021 4.590505 4.364144 5.424721 4.786010 5.993999 6.057040 5.071078 5.545241 6.491890 0.000000 2.868747 4.077778 2.929738 5.341201 4.324425 4.251050 3.948336 5.830013 6.189636 5.511493 5.196533 4.413792 3.852160 5.919224 5.593071 6.909882 6.005063 5.192724 6.036134 6.961067 1.538245 0.000000 3.050375 3.457515 3.855542 4.841561 3.806362 2.957541 5.227257 5.916298 5.374235 4.920206 6.284783 5.496777 5.594956 6.427780 5.893173 6.846386 7.249367 6.417902 6.349408 7.516716 1.518496 2.475719 0.000000 3.741842 4.258332 4.448088 5.761584 4.262029 3.976924 5.771656 6.633315 6.290034 6.045851 6.812381 6.235905 5.905790 7.176352 6.366744 7.591652 7.771374 6.728658 7.286239 8.236979 1.763554 2.249157 1.511954 0.000000 3.043864 3.373357 3.880957 4.890557 3.075739 3.361995 5.233848 5.602402 5.373302 5.415594 6.000207 5.903901 5.430511 6.311608 5.170397 6.517591 7.020012 5.744386 6.611030 7.308585 1.518683 2.478245 2.209833 1.511864 0.000000 4.125557 5.065511 4.419841 6.479117 5.164339 4.996839 5.495314 7.128874 7.191062 6.684175 6.716313 5.928391 5.363397 7.377515 6.838768 8.173502 7.542702 6.644738 7.487410 8.428028 2.263034 1.547414 2.477391 1.534909 2.479139 0.000000 3.036906 4.363742 2.816698 5.440533 4.847123 4.505224 3.623188 5.931420 6.367469 5.398386 5.048342 3.833148 3.533494 5.790511 5.870687 7.019704 5.748377 5.258840 5.736441 6.837511 2.190437 1.099597 2.811181 3.026831 3.443853 2.252301 0.000000 3.033473 4.313320 2.844929 5.478716 4.412184 4.731776 3.629923 5.682615 6.370241 5.770919 4.760905 4.292891 3.317521 5.687831 5.295169 6.765167 5.513459 4.587834 5.971399 6.654310 2.191752 1.099472 3.442737 3.027484 2.816204 2.251333 1.782681 0.000000 3.299832 3.214667 4.320582 4.545879 3.522980 2.436201 5.744393 5.799979 4.871354 4.654191 6.622860 6.007402 6.263430 6.520390 5.834211 6.614922 7.638528 6.758124 6.423570 7.578423 2.213258 3.474848 1.096797 2.212747 2.549289 3.477682 3.824198 4.349496 0.000000 3.540946 4.114615 4.116006 5.333822 4.661126 3.585444 5.344530 6.419472 5.935144 5.193828 6.554896 5.409012 5.688327 6.732907 6.529899 7.365069 7.432062 6.838189 6.497147 7.833311 2.254482 2.708371 1.096328 2.255024 3.220623 2.714110 2.632167 3.785661 1.827647 0.000000 3.531039 3.981617 4.161392 5.417485 3.504969 4.202060 5.357442 5.867273 5.933785 6.049511 6.034074 6.163102 5.381588 6.523852 5.256143 6.782155 7.007138 5.602261 6.970596 7.454852 2.255329 2.713507 3.220943 2.255080 1.096431 2.717582 3.790252 2.640416 3.645054 4.150266 0.000000 3.290585 3.113295 4.342741 4.599600 2.635500 2.947772 5.748582 5.448975 4.867620 5.213739 6.327872 6.410165 6.102503 6.393558 5.034348 6.241941 7.400315 6.063443 6.700884 7.351857 2.211449 3.475673 2.547560 2.212625 1.096722 3.478962 4.347723 3.828690 2.394566 3.643204 1.828361 0.000000 4.832352 5.797580 5.048430 7.160264 6.030909 5.609641 6.042163 7.889525 7.885075 7.223022 7.381691 6.305563 5.893553 8.040394 7.704592 8.940845 8.148078 7.428888 8.025384 9.109136 3.039748 2.239526 2.822749 2.204385 3.451417 1.098431 2.479264 3.051630 3.840510 2.648356 3.797927 4.361809 0.000000 4.828307 5.757559 5.062631 7.186979 5.685425 5.790760 6.044844 7.702214 7.884889 7.502971 7.186770 6.593524 5.765872 7.964858 7.273979 8.740329 7.982796 6.968980 8.192801 8.970585 3.039229 2.239180 3.450289 2.204741 2.824869 1.098474 3.052824 2.477397 4.361702 3.794951 2.652069 3.843633 1.780449 0.000000 C14H20 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 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;26;5;6;9;10;12;13;15;16;17;18;19;20;27;28;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2194,-.2155,-.1531;.5882,-1.6469,-.0303;.7025,.9195,-.2665;2.064,-1.8732,-.3761;.3861,-1.9824,1.0026;-.0469,-2.271,-.68;1.6963,1.9877,-.3345;3.0939,-1.0852,.4586;2.267,-2.9505,-.259;2.2157,-1.6505,-1.446;2.9905,1.5678,.3851;1.9165,2.2095,-1.3935;1.3222,2.9296,.1017;3.6326,.2564,-.0943;2.7014,-.931,1.4794;3.9681,-1.7436,.5825;3.7218,2.3842,.2624;2.7886,1.4964,1.4675;3.6274,.228,-1.1987;4.6959,.3131,.1885;-1.777,-.1409,-.0126;-2.1857,1.342,-.0146;-2.6249,-.8673,-1.0417;-3.503,-.4756,.1252;-2.4581,-.8224,1.1614;-3.6997,1.0465,.1069;-1.8722,1.8394,-.9438;-1.7389,1.8806,.8334;-2.4185,-1.941,-1.129;-2.7895,-.3844,-2.0121;-2.4767,-.3006,2.1255;-2.2354,-1.8919,1.258;-4.3014,1.3845,-.7476;-4.1661,1.4237,1.0272; 1.3973083 0.3988296 0.3370727 -10.31633 -10.30070 -10.29857 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1.42807 1.43501 1.44366 1.44761 1.45044 1.47243 1.47561 1.48505 1.49671 1.50506 1.50953 1.51479 1.51828 1.52314 1.52900 1.53464 1.53674 1.54417 1.55418 1.55921 1.56457 1.56948 1.57603 1.58472 1.59707 1.60436 1.60907 1.62450 1.62591 1.62801 1.64428 1.66164 1.66793 1.67552 1.67746 1.69407 1.69944 1.70740 1.71388 1.72721 1.73117 1.73966 1.74740 1.75797 1.76816 1.77423 1.77817 1.78661 1.81018 1.82268 1.83058 1.83803 1.84428 1.85474 1.87560 1.87926 1.88719 1.92202 1.92903 1.94894 1.95451 1.96093 1.98273 2.00935 2.01325 2.03442 2.07018 2.08520 2.09897 2.10687 2.13511 2.14301 2.15530 2.18449 2.19716 2.22076 2.24568 2.25423 2.26564 2.29340 2.29767 2.33595 2.34494 2.37040 2.38563 2.41143 2.42142 2.43147 2.44065 2.47576 2.48134 2.49748 2.50438 2.50750 2.52802 2.54120 2.56836 2.57337 2.57661 2.58968 2.60191 2.60878 2.62266 2.62563 2.63528 2.64375 2.64934 2.65593 2.65951 2.67078 2.67553 2.68864 2.70394 2.70683 2.71658 2.71837 2.74024 2.75039 2.75821 2.76324 2.77108 2.77882 2.79473 2.81205 2.82584 2.82823 2.83190 2.84919 2.85820 2.86672 2.87223 2.88826 2.89227 2.91012 2.91904 2.92468 2.93378 2.93581 2.94070 2.94849 2.96305 2.96940 2.97540 2.98168 2.99130 3.00206 3.01982 3.02800 3.04738 3.05348 3.06361 3.06728 3.07682 3.08154 3.09599 3.11336 3.11907 3.12021 3.13574 3.13839 3.14180 3.14550 3.14814 3.15602 3.16167 3.17937 3.18967 3.19347 3.19580 3.20258 3.21171 3.21358 3.21743 3.22113 3.23465 3.23754 3.24551 3.25357 3.25461 3.26895 3.27900 3.28343 3.28767 3.29766 3.30983 3.31944 3.32172 3.33190 3.33796 3.34662 3.34980 3.35382 3.36305 3.36643 3.38022 3.38389 3.39611 3.40206 3.41112 3.42143 3.43111 3.44446 3.45190 3.46340 3.47034 3.48095 3.48171 3.49648 3.49844 3.50703 3.51197 3.52485 3.52946 3.53263 3.55046 3.55636 3.56392 3.57684 3.58213 3.59640 3.60338 3.61815 3.62028 3.63115 3.63484 3.63638 3.64341 3.66173 3.66442 3.67654 3.68514 3.68727 3.69887 3.70930 3.71920 3.72541 3.73333 3.73520 3.74092 3.74643 3.75051 3.75480 3.76077 3.76855 3.77823 3.78997 3.80032 3.80767 3.81248 3.81985 3.82710 3.84159 3.85126 3.85974 3.86735 3.87499 3.88404 3.89166 3.90201 3.90766 3.92079 3.92368 3.92622 3.93335 3.94689 3.95962 3.96854 3.97587 3.97696 3.98503 3.99414 4.00135 4.00905 4.03107 4.04406 4.05715 4.06159 4.06459 4.07836 4.08185 4.08920 4.09073 4.10664 4.11004 4.12134 4.12515 4.13560 4.14183 4.14721 4.14987 4.15890 4.16542 4.17115 4.18000 4.18780 4.18827 4.19804 4.20023 4.20910 4.21535 4.22374 4.22625 4.23391 4.24368 4.24979 4.26270 4.26427 4.26797 4.27292 4.29397 4.30087 4.31075 4.31225 4.32201 4.33747 4.34149 4.34576 4.35245 4.36927 4.37788 4.39180 4.39473 4.39982 4.41336 4.42312 4.42860 4.43750 4.44244 4.45230 4.46263 4.46775 4.48355 4.48660 4.49708 4.50680 4.51083 4.51640 4.53012 4.53495 4.54549 4.55272 4.55694 4.57549 4.59410 4.60136 4.62763 4.63206 4.64431 4.66388 4.66995 4.68715 4.69610 4.70368 4.72569 4.74813 4.75402 4.76604 4.76756 4.77462 4.77869 4.78285 4.80520 4.81149 4.82848 4.83486 4.86151 4.86526 4.88207 4.88874 4.90800 4.91544 4.93217 4.94422 4.95351 4.95466 4.95945 4.96924 4.97184 4.98020 4.98891 5.00040 5.01881 5.03111 5.04239 5.06092 5.06648 5.07101 5.08470 5.09486 5.09791 5.09828 5.10785 5.12702 5.13954 5.14975 5.15787 5.16668 5.17023 5.19067 5.19525 5.20128 5.21858 5.22544 5.24572 5.25899 5.26477 5.29315 5.30902 5.33564 5.35168 5.37502 5.39473 5.40970 5.42187 5.44046 5.45050 5.46731 5.48911 5.49296 5.50816 5.51137 5.52881 5.53488 5.54640 5.55299 5.56781 5.57314 5.58814 5.60816 5.61517 5.62197 5.62859 5.63819 5.64311 5.65079 5.65367 5.68183 5.69324 5.70343 5.71609 5.73042 5.74026 5.74485 5.76662 5.79210 5.80049 5.82876 5.84166 5.84815 5.89390 5.90407 5.90755 5.91319 5.94412 5.98387 22.81176 22.86995 23.12573 23.33070 23.40993 23.43966 23.48534 23.50616 23.52108 23.60019 23.62689 23.64930 23.65510 23.90019 -10.31836 -10.29838 -10.29699 -10.29631 -10.29602 -10.29223 -10.28318 -10.28284 -10.28103 -10.27928 -10.27870 -10.27767 -10.27528 -10.26166 -1.02719 -0.92057 -0.88131 -0.85895 -0.83669 -0.78049 -0.77832 -0.76756 -0.74312 -0.68305 -0.66048 -0.64714 -0.60239 -0.57035 -0.56826 -0.55892 -0.55192 -0.54088 -0.52005 -0.51394 -0.49492 -0.48927 -0.46992 -0.46722 -0.46580 -0.46394 -0.45637 -0.44343 -0.43603 -0.42567 -0.40371 -0.39683 -0.39358 -0.38798 -0.38316 -0.34891 -0.32025 -0.23657 0.02953 0.10243 0.11457 0.12337 0.12456 0.13353 0.14256 0.14764 0.15180 0.16037 0.16364 0.16464 0.17322 0.17507 0.18217 0.18944 0.19276 0.20110 0.20507 0.20570 0.20851 0.21319 0.22073 0.22758 0.25017 0.25371 0.25932 0.26490 0.26779 0.27495 0.27563 0.28495 0.29069 0.29692 0.30866 0.31531 0.31723 0.32523 0.32769 0.32982 0.33650 0.34071 0.34301 0.34698 0.35303 0.36271 0.37661 0.38075 0.39611 0.40171 0.40603 0.41935 0.42929 0.43254 0.44146 0.44732 0.45529 0.46245 0.46581 0.46728 0.47526 0.48276 0.48693 0.48781 0.49201 0.49500 0.50196 0.50545 0.51069 0.51159 0.51544 0.51647 0.52425 0.52636 0.52735 0.53071 0.53256 0.53765 0.54383 0.54623 0.55074 0.55625 0.55996 0.56228 0.56952 0.57548 0.58037 0.58358 0.58635 0.59038 0.59221 0.60484 0.60610 0.61230 0.61683 0.62871 0.64151 0.64688 0.66351 0.67569 0.68747 0.69260 0.71397 0.73029 0.74457 0.76136 0.76499 0.77090 0.77913 0.79016 0.79156 0.81004 0.81465 0.82730 0.84033 0.85748 0.86025 0.88120 0.88746 0.89342 0.90184 0.90981 0.92774 0.92915 0.94044 0.94444 0.94783 0.95426 0.96636 0.97351 0.97931 0.98683 0.99496 0.99741 1.01286 1.01905 1.02761 1.03318 1.03943 1.04448 1.05616 1.06000 1.06781 1.07409 1.08552 1.09847 1.10433 1.11152 1.13441 1.13655 1.13773 1.15323 1.15549 1.16293 1.17141 1.17182 1.17422 1.18268 1.19035 1.19095 1.19664 1.20387 1.20769 1.21490 1.22034 1.22113 1.22589 1.23450 1.24937 1.25492 1.25824 1.26451 1.26973 1.28249 1.28992 1.29297 1.30298 1.30960 1.31779 1.32680 1.32952 1.34080 1.34282 1.35136 1.36276 1.36632 1.37259 1.38181 1.39873 1.40222 1.41784 1.42318 1.42600 1.42760 1.43467 1.44355 1.44757 1.45065 1.47256 1.47546 1.48457 1.49706 1.50492 1.50925 1.51473 1.51878 1.52340 1.52918 1.53462 1.53680 1.54404 1.55397 1.55921 1.56439 1.56940 1.57562 1.58425 1.59700 1.60482 1.60929 1.62455 1.62594 1.62752 1.64412 1.66142 1.66771 1.67513 1.67742 1.69323 1.69937 1.70752 1.71307 1.72709 1.73099 1.73972 1.74619 1.75808 1.76806 1.77485 1.77807 1.78653 1.81054 1.82257 1.83057 1.83906 1.84396 1.85478 1.87502 1.87953 1.88686 1.92195 1.92877 1.94710 1.95346 1.96084 1.98253 2.00917 2.01313 2.03258 2.07117 2.08694 2.09935 2.10712 2.13511 2.14251 2.15459 2.18476 2.19568 2.22060 2.24582 2.25502 2.26564 2.29361 2.29780 2.33615 2.34492 2.37059 2.38569 2.41183 2.42129 2.43179 2.44031 2.47538 2.48087 2.49794 2.50359 2.50838 2.52828 2.54151 2.56841 2.57382 2.57662 2.58914 2.60156 2.60866 2.62251 2.62544 2.63579 2.64397 2.64932 2.65651 2.65946 2.67082 2.67524 2.68887 2.70359 2.70661 2.71662 2.71796 2.73952 2.75114 2.75751 2.76221 2.77088 2.77896 2.79511 2.81177 2.82522 2.82796 2.83257 2.85010 2.85747 2.86651 2.87219 2.88812 2.89115 2.91010 2.91829 2.92451 2.93280 2.93488 2.94062 2.94855 2.96239 2.96959 2.97529 2.98111 2.99096 3.00176 3.01864 3.02743 3.04647 3.05307 3.06282 3.06750 3.07763 3.08230 3.09575 3.11345 3.11778 3.12040 3.13464 3.13837 3.14216 3.14583 3.14821 3.15517 3.16162 3.17911 3.18941 3.19371 3.19595 3.20238 3.21143 3.21327 3.21880 3.22210 3.23464 3.23742 3.24573 3.25338 3.25432 3.26815 3.27853 3.28296 3.28778 3.29729 3.31091 3.31906 3.32162 3.33133 3.33725 3.34651 3.34950 3.35344 3.36251 3.36721 3.38053 3.38371 3.39356 3.40214 3.41160 3.42149 3.43171 3.44458 3.45278 3.46366 3.46976 3.48170 3.48210 3.49532 3.49839 3.50697 3.51300 3.52475 3.53062 3.53263 3.55075 3.55533 3.56365 3.57582 3.58209 3.59670 3.60346 3.61844 3.61996 3.63166 3.63468 3.63672 3.64337 3.66219 3.66382 3.67634 3.68536 3.68728 3.69924 3.71005 3.71947 3.72548 3.73398 3.73526 3.74061 3.74582 3.75066 3.75493 3.76081 3.76897 3.77773 3.78951 3.80016 3.80752 3.81357 3.81997 3.82783 3.84188 3.85111 3.85959 3.86724 3.87457 3.88519 3.89200 3.90196 3.90771 3.92030 3.92369 3.92573 3.93336 3.94706 3.95982 3.96910 3.97547 3.97754 3.98522 3.99390 4.00176 4.00956 4.03112 4.04431 4.05783 4.06162 4.06474 4.07817 4.08217 4.08887 4.09112 4.10753 4.11015 4.12149 4.12599 4.13709 4.14197 4.14675 4.15030 4.15910 4.16586 4.17202 4.18014 4.18827 4.18851 4.19877 4.20037 4.20933 4.21672 4.22378 4.22660 4.23378 4.24366 4.24944 4.26266 4.26416 4.26778 4.27290 4.29371 4.30065 4.31079 4.31220 4.32213 4.33728 4.34173 4.34638 4.35253 4.36908 4.37826 4.39195 4.39477 4.40043 4.41331 4.42327 4.42825 4.43722 4.44212 4.45245 4.46277 4.46760 4.48344 4.48658 4.49681 4.50635 4.51100 4.51639 4.53030 4.53608 4.54550 4.55370 4.55625 4.57530 4.59399 4.60142 4.62785 4.63212 4.64418 4.66374 4.67003 4.68711 4.69627 4.70402 4.72537 4.74789 4.75370 4.76617 4.76802 4.77481 4.77912 4.78305 4.80464 4.81194 4.82807 4.83459 4.86210 4.86581 4.88190 4.88856 4.90841 4.91622 4.93218 4.94367 4.95362 4.95508 4.95949 4.96930 4.97216 4.98000 4.98872 5.00048 5.01891 5.03134 5.04228 5.06081 5.06665 5.07133 5.08659 5.09504 5.09803 5.09869 5.10766 5.12691 5.13947 5.14955 5.15864 5.16688 5.17039 5.19041 5.19506 5.20188 5.21839 5.22503 5.24578 5.25852 5.26474 5.29334 5.30874 5.33509 5.35187 5.37472 5.39453 5.40992 5.42191 5.44033 5.45067 5.46708 5.48882 5.49231 5.50807 5.51119 5.52870 5.53445 5.54637 5.55285 5.56788 5.57320 5.58794 5.60801 5.61500 5.62188 5.62842 5.63805 5.64306 5.65067 5.65359 5.68197 5.69364 5.70379 5.71621 5.73056 5.74045 5.74488 5.76634 5.79181 5.80014 5.82800 5.84134 5.84774 5.89402 5.90399 5.90766 5.91287 5.94313 5.98288 22.81670 22.87160 23.12345 23.33057 23.40973 23.43961 23.48503 23.50604 23.52047 23.60038 23.62651 23.64945 23.65502 23.89801 1-A. 1.3344 0.2805 0.0553 1.3647 -91.7810 -84.0798 -85.3674 -1.9055 0.4599 -0.0602 -4.7049 2.9963 1.7087 -1.9055 0.4599 -0.0602 51.6555 -0.9194 0.5309 6.7182 18.8787 -3.8850 -4.9852 1.3987 -0.3859 -2.2172 -3714.1654 -967.8221 -300.8770 -78.8638 20.4075 7.6188 -0.0516 -2.2187 -0.8301 -755.1701 -625.1122 -213.7903 0.7121 -0.3084 -2.8984 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= 799 799 799 799 799 MxSgAt= 34 MxSgA2= 34. 1 open 1 0 1 -545.110088932091 -545.210863246198 -0.100774314107 -545.313055825428 -0.102192579230 -545.327614163399 -0.014558337971 -545.329757642327 -0.002143478928 -545.331450179716 -0.001692537389 -545.332338002277 -0.000887822561 -545.333098767462 -0.000760765185 -545.333458298517 -0.000359531055 -545.333682794340 -0.000224495823 -545.333824219283 -0.000141424943 -545.333905459112 -0.000081239829 -545.333933642962 -0.000028183850 -545.333943873206 -0.000010230245 -545.333943338818 0.000000534388 -545.333943678395 -0.000000339577 -545.333942432951 0.000001245443 -545.333940522075 0.000001910876 -545.333767221017 0.000173301058 -545.333794112198 -0.000026891181 -545.333794224893 -0.000000112695 -545.333794236631 -0.000000011738 -545.333794248591 -0.000000011960 -545.333794255026 -0.000000006434 -545.333794268226 -0.000000013200 -545.333794281758 -0.000000013532 -545.333794311935 -0.000000030177 -545.333794336751 -0.000000024816 -545.333794347030 -0.000000010278 -545.333794348156 -0.000000001126 -545.333794348182 -0.000000000026 -545.333794348 31 0.1356 5.419998832710e+02 -3.039749334694e+03 1.064135649725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423157338 LenY= 64422510118 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. 0.1356 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 30 31 32 33 34 C C C C H H C C H H C H H C H H H H H H C C C C C C H H H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 0.05298 -0.02037 -0.03716 0.00518 0.00097 0.00119 0.00608 0.00009 0.00023 -0.00005 -0.01520 -0.00088 -0.00504 -0.00016 -0.00004 -0.00022 -0.00072 0.00023 -0.00001 0.00004 -0.02044 0.01583 -0.00083 0.05119 -0.00097 0.00034 0.00016 0.00016 0.00082 -0.00016 -0.00016 0.00080 0.00033 0.00036 29.78048 -11.44942 -20.88686 2.91242 2.17242 2.66194 3.42002 0.04975 0.51895 -0.10882 -8.54546 -1.95646 -11.26403 -0.08760 -0.08894 -0.49144 -1.60659 0.52189 -0.01992 0.07903 -11.48875 8.89541 -0.46767 28.77555 -0.54443 0.19008 0.35450 0.35078 1.83899 -0.35911 -0.35502 1.77959 0.74454 0.79744 10.62642 -4.08544 -7.45295 1.03922 0.77517 0.94985 1.22035 0.01775 0.18517 -0.03883 -3.04923 -0.69811 -4.01929 -0.03126 -0.03174 -0.17536 -0.57327 0.18622 -0.00711 0.02820 -4.09947 3.17411 -0.16688 10.26783 -0.19427 0.06782 0.12650 0.12517 0.65620 -0.12814 -0.12668 0.63500 0.26567 0.28455 9.93370 -3.81911 -6.96711 0.97148 0.72464 0.88793 1.14080 0.01659 0.17310 -0.03630 -2.85046 -0.65260 -3.75728 -0.02922 -0.02967 -0.16393 -0.53590 0.17408 -0.00664 0.02636 -3.83223 2.96719 -0.15600 9.59849 -0.18160 0.06340 0.11825 0.11701 0.61342 -0.11979 -0.11842 0.59361 0.24835 0.26600 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 30 31 32 33 34 0.104336 0.011646 -0.179523 0.003952 0.001768 0.000871 -0.007837 0.000182 0.000249 0.000671 -0.013478 -0.000842 0.001904 -0.001896 0.000412 -0.000014 -0.001316 -0.000219 -0.001324 -0.000788 -0.179930 0.010496 0.013333 0.220821 0.016112 -0.009490 -0.003104 -0.001877 0.001119 -0.001526 -0.000384 0.001909 -0.002829 -0.002922 -0.089905 -0.024473 0.063669 -0.003279 -0.000568 -0.001116 0.002700 -0.000852 -0.000434 -0.001350 0.010336 0.000277 -0.004367 0.000683 -0.000405 -0.000246 0.000024 0.002118 0.000673 0.000226 0.091279 -0.003866 -0.008018 -0.052807 -0.008042 0.014031 0.000987 0.000779 -0.000636 -0.001699 -0.001576 -0.000779 0.004249 0.004514 -0.014431 0.012827 0.115854 -0.000673 -0.001200 0.000245 0.005137 0.000669 0.000185 0.000679 0.003142 0.000565 0.002464 0.001213 -0.000007 0.000260 0.001292 -0.001899 0.000651 0.000562 0.088651 -0.006630 -0.005315 -0.168015 -0.008070 -0.004541 0.002117 0.001098 -0.000483 0.003225 0.001960 -0.001130 -0.001420 -0.001593 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 30 31 32 33 34 -0.019401 0.007676 0.204203 -0.001224 -0.000161 -0.000736 -0.003935 0.001220 0.000160 0.000599 0.003167 -0.002354 -0.002773 0.001017 0.000753 0.000528 -0.001429 -0.000287 0.000877 0.000473 0.020594 0.013795 0.005756 0.215996 0.005949 0.003278 0.003140 0.003082 -0.005481 0.000085 0.000504 -0.005527 -0.001576 -0.001094 -0.002594 -0.001094 -0.001457 -0.001295 0.000531 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(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=-545.3337943 S2=0.135571 S2-1=0. S2A=0.003485 RMSD=9.852e-09 Dipole=0.5249955,0.1103384,0.0217754 Quadrupole=-3.4980079,2.2276468,1.2703611,-1.4167134,0.3419109,-0.0447284 PG=C01 [X(C14H20)] 0 0.219445 -0.215483 -0.153078 0 0.588182 -1.646887 -0.030306 0 0.702465 0.919539 -0.266459 0 2.064045 -1.87316 -0.376132 0 0.386091 -1.982412 1.002562 0 -0.046924 -2.271039 -0.680035 0 1.696338 1.987686 -0.334548 0 3.09387 -1.085175 0.458621 0 2.266986 -2.950462 -0.259004 0 2.215748 -1.650452 -1.446012 0 2.990527 1.567782 0.385121 0 1.91647 2.209492 -1.393511 0 1.322198 2.929594 0.101689 0 3.632584 0.256419 -0.094276 0 2.701394 -0.930995 1.479443 0 3.968073 -1.743595 0.582518 0 3.72175 2.384249 0.262411 0 2.788627 1.496357 1.467534 0 3.627366 0.227968 -1.198735 0 4.695922 0.313132 0.188462 0 -1.77695 -0.140908 -0.012567 0 -2.185689 1.342037 -0.014608 0 -2.624883 -0.867342 -1.041709 0 -3.502958 -0.475648 0.125152 0 -2.458066 -0.822359 1.161359 0 -3.699744 1.046485 0.106946 0 -1.872177 1.839425 -0.943817 0 -1.73889 1.880645 0.833396 0 -2.418537 -1.941008 -1.129042 0 -2.789512 -0.384443 -2.012091 0 -2.476661 -0.300619 2.125518 0 -2.235438 -1.891889 1.258008 0 -4.30143 1.384462 -0.747628 0 -4.16605 1.423679 1.027233