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;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1113,.0324,-.0089;1.7187,-1.3277,-.1015;1.6705,1.1521,.051;3.205,-1.1454,.2971;1.2425,-2.0772,.5515;1.6412,-1.7188,-1.1306;3.1353,1.4174,.1004;3.8493,.1054,-.3156;3.2659,-1.077,1.3969;3.7743,-2.0418,.0029;3.4513,2.2489,-.5499;3.4235,1.7071,1.1258;3.8184,.0204,-1.4158;4.9139,.1519,-.0328;-.9291,.0028,-.0149;-1.1669,-.9919,-1.1811;-1.1301,-.5017,1.4383;-1.1331,1.5107,-.2824;-2.704,-.8481,-1.2259;-.8324,-2.0057,-.9155;-.6401,-.6937,-2.1008;-2.6718,-.5762,1.3942;-.6279,-1.4615,1.6314;-.7336,.2335,2.1545;-2.6761,1.5469,-.1461;-.7603,1.7709,-1.2847;-.5573,2.1086,.4441;-2.6961,.0452,.0059;-3.0789,-.3316,-2.1221;-3.2729,-1.7825,-1.1048;-3.0733,-1.6007,1.4098;-3.1979,.0112,2.1617;-3.2149,1.924,-1.0275;-3.0386,2.0827,.7432; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_819_L-TS-cyclohexyne-fo_tight_redo_stableSP/Gau-12407.inp" -scrdir="/fast/scratch/foo/job_819_L-TS-cyclohexyne-fo_tight_redo_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 12 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 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 0 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 804 919.0709024531 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 -0.0297361261 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 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4.949814 5.844903 0.000000 2.759271 3.099232 3.763721 4.617635 3.159930 2.901095 5.094698 5.207295 5.128732 5.188446 5.677126 5.803307 5.092425 6.293117 1.551094 0.000000 2.720948 3.342030 3.535949 4.528822 2.982957 3.969961 4.864856 5.314104 4.433747 5.337232 5.701626 5.070683 5.736366 6.254730 1.551395 2.665157 0.000000 2.701414 4.027666 2.846040 5.119548 4.383158 4.341154 4.286548 5.176947 5.372887 6.065016 4.651208 4.773278 5.293633 6.202834 1.544982 2.659278 2.647712 0.000000 4.100360 4.588518 4.976697 6.109355 4.499363 4.432556 6.402267 6.684605 6.524695 6.700974 6.923667 7.043148 6.582667 7.775343 2.311028 1.544424 3.113684 2.986984 0.000000 2.958651 2.762285 4.143675 4.302439 2.542062 2.499379 5.337792 5.170568 4.796446 4.697451 6.048625 6.005356 5.097504 6.201118 2.203283 1.100167 2.809147 3.585598 2.222462 0.000000 2.823222 3.156412 3.657301 4.553957 3.534501 2.682573 4.853382 4.896966 5.257173 5.072426 5.272980 5.717291 4.566933 5.986516 2.217943 1.101000 3.577995 2.899835 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2.183297 2.794426 3.565908 1.100555 3.261998 3.795272 2.598977 4.042085 4.355318 3.767250 2.239760 0.000000 2.701825 4.157599 2.456070 4.976378 4.557582 4.686290 3.772378 4.899794 5.066804 6.015209 4.132381 4.058599 5.192840 5.830075 2.187075 3.553284 2.851295 1.103109 4.017410 4.341843 3.786301 3.547073 3.762939 2.544108 2.270080 1.773114 0.000000 3.807437 4.624566 4.504919 6.027033 4.507150 4.818168 5.991412 6.553582 6.224145 6.798632 6.554109 6.439376 6.667804 7.610838 1.767649 2.196066 2.191597 2.161896 1.521607 2.920364 3.034956 1.521164 3.031416 2.916101 1.509570 2.896678 3.004047 0.000000 4.706954 5.300130 5.429534 6.782435 5.372971 5.018552 6.827436 7.173144 7.293504 7.376029 7.195452 7.548875 6.942203 8.275444 3.028750 2.230861 4.062338 3.250305 1.100196 3.050424 2.465589 3.548120 4.622968 4.910067 2.755975 3.239960 4.347208 2.194661 0.000000 4.869955 5.111739 5.863896 6.658458 4.818594 4.914578 7.263432 7.410374 7.036560 7.138463 7.859811 7.873711 7.323499 8.480295 3.141475 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4.689465 5.914073 4.849805 7.042868 5.972380 6.313684 6.242809 7.243915 7.082232 7.998453 6.619574 6.484269 7.478768 8.220245 3.057942 4.081590 3.286992 2.238282 3.546749 4.932972 4.642167 2.761845 4.377363 3.274831 1.099766 3.065955 2.499416 2.193783 3.747081 4.290741 3.743408 2.515692 1.786574 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;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1113,.0324,-.0089;1.7187,-1.3277,-.1015;1.6705,1.1521,.051;3.205,-1.1454,.2971;1.2424,-2.0773,.5515;1.6412,-1.7188,-1.1306;3.1353,1.4174,.1004;3.8493,.1054,-.3156;3.2659,-1.077,1.3969;3.7743,-2.0418,.0029;3.4513,2.2489,-.5499;3.4235,1.7071,1.1258;3.8183,.0204,-1.4158;4.9139,.1519,-.0328;-.9291,.0028,-.0149;-1.1669,-.9919,-1.1811;-1.1301,-.5017,1.4383;-1.1331,1.5107,-.2824;-2.704,-.8482,-1.2259;-.8324,-2.0057,-.9155;-.6401,-.6937,-2.1008;-2.6718,-.5761,1.3942;-.6279,-1.4615,1.6314;-.7336,.2335,2.1545;-2.6761,1.5469,-.1461;-.7603,1.7709,-1.2847;-.5573,2.1086,.4441;-2.6961,.0452,.0059;-3.0789,-.3316,-2.1221;-3.2729,-1.7825,-1.1048;-3.0733,-1.6007,1.4098;-3.1979,.0112,2.1617;-3.215,1.924,-1.0275;-3.0386,2.0827,.7432; 1.5213272 0.4267388 0.3974433 -10.31484 -10.29630 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1.44430 1.44800 1.45754 1.46611 1.47521 1.47868 1.48648 1.49813 1.50232 1.50328 1.51216 1.51499 1.51811 1.52656 1.53697 1.54339 1.55634 1.55914 1.56388 1.57078 1.59277 1.59558 1.59810 1.60060 1.60299 1.61716 1.62001 1.62287 1.63411 1.64053 1.64814 1.64921 1.66402 1.68101 1.68552 1.69899 1.70821 1.71557 1.72775 1.73630 1.74210 1.75117 1.75807 1.77010 1.77965 1.78671 1.79218 1.79385 1.80363 1.82124 1.83461 1.84391 1.84672 1.86319 1.87826 1.90476 1.91399 1.92718 1.93826 1.94913 1.96526 1.97011 1.99042 2.00584 2.00928 2.02697 2.04499 2.05911 2.07921 2.08953 2.10535 2.13805 2.14981 2.17359 2.22103 2.24586 2.25801 2.26925 2.28488 2.29911 2.32474 2.33410 2.36618 2.37860 2.39135 2.41257 2.42897 2.44060 2.45928 2.46919 2.49057 2.49633 2.49996 2.52416 2.52801 2.53514 2.56805 2.58270 2.58954 2.59301 2.59851 2.60518 2.62078 2.63902 2.65321 2.65432 2.66072 2.67448 2.68443 2.70240 2.70756 2.72560 2.73535 2.74183 2.75122 2.76046 2.76939 2.77796 2.78238 2.78415 2.79273 2.80566 2.80754 2.81915 2.83526 2.83770 2.85067 2.85638 2.86728 2.87005 2.88301 2.89627 2.90920 2.91257 2.92003 2.93379 2.94753 2.95488 2.96551 2.98297 2.98475 2.99004 3.00084 3.00980 3.02186 3.02985 3.04178 3.05712 3.06343 3.08452 3.09814 3.10272 3.11802 3.12579 3.13485 3.14543 3.15060 3.15438 3.15916 3.16189 3.16954 3.17721 3.18303 3.19513 3.19781 3.20553 3.21470 3.21671 3.22058 3.22781 3.23236 3.24291 3.24471 3.25293 3.25859 3.26554 3.27671 3.27994 3.28393 3.29051 3.29957 3.30631 3.30942 3.31784 3.32413 3.32955 3.33579 3.34315 3.35289 3.36178 3.36699 3.37612 3.38727 3.39975 3.41247 3.41497 3.43065 3.44217 3.44968 3.45548 3.46447 3.46881 3.48073 3.49049 3.49353 3.49748 3.51635 3.51967 3.53147 3.54016 3.54108 3.54570 3.55060 3.55900 3.57008 3.58334 3.58874 3.59050 3.59997 3.60494 3.61068 3.62210 3.62753 3.63219 3.63456 3.64466 3.64858 3.65241 3.65803 3.67217 3.67984 3.69460 3.69732 3.70836 3.71388 3.72793 3.73483 3.73924 3.74579 3.75962 3.76694 3.77290 3.79991 3.80199 3.81058 3.81572 3.83684 3.84137 3.84836 3.85329 3.86178 3.87031 3.87471 3.88092 3.89221 3.90103 3.91895 3.92736 3.93175 3.94151 3.94746 3.95033 3.95744 3.96274 3.97083 3.98336 3.98979 3.99806 4.01220 4.01568 4.01902 4.02696 4.04183 4.04673 4.05360 4.06250 4.06903 4.07345 4.08459 4.08727 4.09337 4.10017 4.11057 4.12293 4.13580 4.14316 4.15541 4.16614 4.17110 4.17514 4.17736 4.19416 4.19443 4.20621 4.21183 4.21695 4.21847 4.22875 4.23688 4.24366 4.24525 4.25734 4.26329 4.27364 4.28930 4.29000 4.30329 4.31027 4.31704 4.32784 4.33386 4.33796 4.34554 4.35607 4.36145 4.37454 4.38365 4.39012 4.39748 4.40237 4.41084 4.42176 4.42692 4.43347 4.43685 4.44391 4.45247 4.46382 4.47522 4.47994 4.48574 4.49331 4.50678 4.51427 4.52079 4.52458 4.53319 4.55645 4.56247 4.57511 4.58273 4.59401 4.60751 4.61371 4.62302 4.63485 4.64003 4.65261 4.66369 4.68037 4.68379 4.69361 4.71206 4.72062 4.73204 4.73544 4.75506 4.76801 4.78044 4.78792 4.80136 4.81368 4.82931 4.84717 4.85668 4.86145 4.86641 4.88350 4.88825 4.89712 4.91492 4.92332 4.93107 4.93645 4.94264 4.95623 4.96715 4.97493 4.98594 4.99018 5.01437 5.01530 5.02566 5.03720 5.06016 5.07487 5.08043 5.09056 5.09765 5.10973 5.12258 5.12515 5.13741 5.14864 5.15775 5.18336 5.18849 5.21233 5.21663 5.22063 5.22660 5.23287 5.27552 5.28322 5.28585 5.30430 5.31117 5.31298 5.31808 5.33830 5.34559 5.37440 5.37599 5.38818 5.40377 5.40824 5.41966 5.43611 5.44019 5.44523 5.47344 5.48108 5.50916 5.52091 5.52689 5.54140 5.54843 5.56325 5.57527 5.58505 5.61507 5.62141 5.63404 5.63823 5.66452 5.67215 5.67759 5.69069 5.70260 5.70813 5.71757 5.74125 5.76730 5.76932 5.77402 5.78895 5.81030 5.83491 5.84963 5.86875 5.87578 5.89493 5.94889 5.96744 5.97648 6.00394 22.46972 22.87343 23.34552 23.41907 23.43408 23.44966 23.47320 23.47410 23.54770 23.59725 23.61773 23.65044 23.71262 23.82189 -10.31772 -10.29545 -10.29142 -10.29067 -10.29035 -10.28978 -10.28871 -10.28452 -10.28294 -10.28277 -10.27748 -10.27319 -10.26039 -10.23234 -1.00324 -0.92035 -0.86186 -0.85852 -0.83245 -0.81986 -0.79264 -0.71198 -0.70486 -0.69330 -0.68761 -0.66688 -0.57925 -0.57795 -0.57104 -0.55104 -0.54649 -0.52004 -0.51154 -0.51034 -0.50475 -0.50024 -0.49771 -0.47346 -0.46868 -0.46151 -0.45734 -0.42407 -0.42221 -0.41501 -0.41250 -0.40661 -0.39896 -0.37427 -0.37343 -0.31808 -0.30298 -0.23106 0.01673 0.10140 0.11175 0.12265 0.12955 0.13317 0.13956 0.14323 0.14975 0.15601 0.15668 0.16110 0.17575 0.18128 0.18419 0.18791 0.19463 0.20004 0.20923 0.21842 0.22138 0.22885 0.23457 0.25093 0.25352 0.25687 0.25946 0.26236 0.26889 0.26932 0.27366 0.27909 0.28982 0.29413 0.29958 0.30568 0.31271 0.31836 0.32675 0.33630 0.33714 0.34901 0.35164 0.35293 0.36013 0.37521 0.38244 0.38863 0.39260 0.41356 0.41639 0.42071 0.42860 0.43832 0.44602 0.45265 0.45805 0.46770 0.47595 0.47966 0.48424 0.48555 0.48877 0.49599 0.49702 0.50155 0.50474 0.50786 0.51078 0.51414 0.51705 0.51985 0.52042 0.52478 0.52634 0.53236 0.53740 0.54194 0.54997 0.55044 0.55668 0.56094 0.56593 0.57065 0.57294 0.58251 0.58623 0.58805 0.59812 0.60813 0.61599 0.62209 0.63730 0.64329 0.64748 0.65146 0.66775 0.68118 0.69657 0.71184 0.71597 0.74540 0.75528 0.75986 0.76507 0.77421 0.77838 0.78846 0.79914 0.80716 0.81438 0.82585 0.83536 0.84078 0.85943 0.86971 0.87978 0.88668 0.89585 0.89826 0.90760 0.91617 0.91997 0.92617 0.93217 0.94006 0.94327 0.94905 0.95709 0.98136 0.99754 1.00393 1.01802 1.02138 1.02936 1.04218 1.05081 1.05710 1.06803 1.07803 1.08255 1.08484 1.08662 1.09332 1.10108 1.11147 1.11553 1.12608 1.13720 1.14145 1.14946 1.15590 1.15962 1.16757 1.17743 1.18203 1.19014 1.19209 1.20132 1.20271 1.20883 1.21344 1.21595 1.22832 1.23126 1.23722 1.24580 1.25703 1.25856 1.27017 1.27284 1.27660 1.28165 1.28746 1.29731 1.30326 1.31367 1.31462 1.32558 1.33423 1.34909 1.36158 1.36896 1.37023 1.37831 1.38714 1.39438 1.40067 1.41225 1.41934 1.42449 1.43476 1.44400 1.44787 1.45817 1.46605 1.47493 1.47866 1.48639 1.49808 1.50227 1.50336 1.51233 1.51491 1.51830 1.52698 1.53715 1.54329 1.55617 1.55906 1.56389 1.57116 1.59287 1.59588 1.59830 1.60058 1.60275 1.61677 1.61986 1.62305 1.63433 1.64064 1.64826 1.64906 1.66414 1.68111 1.68528 1.69911 1.70837 1.71649 1.72806 1.73668 1.74244 1.75141 1.75848 1.77008 1.77935 1.78703 1.79223 1.79475 1.80350 1.82175 1.83459 1.84425 1.84823 1.86353 1.87811 1.90469 1.91275 1.92688 1.93832 1.94883 1.96302 1.96984 1.99153 2.00500 2.00892 2.02687 2.04460 2.05953 2.07906 2.08914 2.10672 2.13766 2.14965 2.17349 2.22102 2.24583 2.25801 2.26998 2.28408 2.29833 2.32422 2.33383 2.36722 2.37851 2.39034 2.41201 2.42945 2.44039 2.45916 2.46915 2.49014 2.49596 2.49970 2.52429 2.52774 2.53537 2.56828 2.58244 2.58965 2.59268 2.59836 2.60528 2.62086 2.63922 2.65308 2.65452 2.66072 2.67452 2.68478 2.70324 2.70834 2.72534 2.73557 2.74245 2.75079 2.76068 2.76858 2.77800 2.78236 2.78456 2.79308 2.80550 2.80704 2.81871 2.83504 2.83786 2.85023 2.85540 2.86729 2.86975 2.88242 2.89587 2.90881 2.91236 2.91982 2.93298 2.94760 2.95472 2.96542 2.98300 2.98465 2.99007 3.00058 3.00956 3.02146 3.02953 3.04181 3.05740 3.06308 3.08444 3.09826 3.10349 3.11907 3.12565 3.13504 3.14543 3.15059 3.15422 3.15942 3.16161 3.16972 3.17700 3.18326 3.19534 3.19745 3.20520 3.21427 3.21653 3.22044 3.22778 3.23251 3.24348 3.24404 3.25295 3.25859 3.26691 3.27671 3.28009 3.28441 3.28964 3.29940 3.30583 3.30966 3.31778 3.32409 3.32975 3.33541 3.34400 3.35272 3.36288 3.36702 3.37559 3.38783 3.40014 3.41265 3.41472 3.43193 3.44254 3.44976 3.45515 3.46416 3.47036 3.48076 3.49009 3.49391 3.49916 3.51568 3.52025 3.53120 3.54004 3.54085 3.54551 3.55045 3.55901 3.56998 3.58346 3.58908 3.59060 3.60013 3.60512 3.61049 3.62169 3.62773 3.63199 3.63429 3.64488 3.64927 3.65240 3.65802 3.67180 3.67971 3.69508 3.69750 3.70867 3.71372 3.72782 3.73451 3.73913 3.74622 3.76032 3.76667 3.77280 3.80043 3.80146 3.81127 3.81584 3.83642 3.84105 3.84859 3.85304 3.86150 3.87034 3.87455 3.88143 3.89267 3.90081 3.91944 3.92713 3.93246 3.94129 3.94705 3.95020 3.95762 3.96278 3.97114 3.98338 3.98945 3.99821 4.01194 4.01588 4.01880 4.02653 4.04159 4.04660 4.05311 4.06202 4.06875 4.07381 4.08443 4.08676 4.09304 4.09988 4.11036 4.12287 4.13580 4.14289 4.15489 4.16603 4.17092 4.17487 4.17713 4.19386 4.19460 4.20588 4.21132 4.21726 4.21823 4.22857 4.23668 4.24339 4.24502 4.25714 4.26338 4.27318 4.28883 4.29050 4.30319 4.31011 4.31691 4.32803 4.33355 4.33795 4.34537 4.35569 4.36048 4.37409 4.38254 4.38996 4.39741 4.40203 4.41061 4.42126 4.42724 4.43351 4.43674 4.44353 4.45272 4.46375 4.47524 4.47994 4.48558 4.49321 4.50607 4.51389 4.52055 4.52399 4.53320 4.55626 4.56241 4.57507 4.58268 4.59381 4.60751 4.61350 4.62300 4.63478 4.64002 4.65267 4.66376 4.68036 4.68406 4.69353 4.71208 4.72030 4.73170 4.73542 4.75545 4.76797 4.77979 4.78795 4.80112 4.81343 4.82934 4.84707 4.85628 4.86130 4.86600 4.88373 4.88838 4.89718 4.91471 4.92333 4.93169 4.93632 4.94248 4.95630 4.96730 4.97505 4.98587 4.99009 5.01417 5.01528 5.02542 5.03723 5.06001 5.07513 5.08071 5.09035 5.09781 5.10959 5.12259 5.12471 5.13693 5.14849 5.15796 5.18362 5.18836 5.21179 5.21604 5.22016 5.22631 5.23248 5.27520 5.28310 5.28562 5.30409 5.31113 5.31291 5.31833 5.33847 5.34558 5.37393 5.37641 5.38797 5.40356 5.40885 5.41960 5.43622 5.44017 5.44511 5.47340 5.48115 5.50947 5.52095 5.52737 5.54118 5.54827 5.56318 5.57553 5.58547 5.61548 5.62119 5.63393 5.63843 5.66434 5.67216 5.67746 5.69097 5.70247 5.70787 5.71812 5.74111 5.76726 5.76931 5.77369 5.78920 5.81027 5.83530 5.84942 5.86883 5.87556 5.89525 5.94858 5.96733 5.97632 6.00374 22.47134 22.87090 23.34572 23.41939 23.43406 23.44972 23.47333 23.47423 23.54787 23.59705 23.61740 23.65063 23.71282 23.82129 1-A. -1.4432 -1.5163 -0.0641 2.0943 -83.2298 -87.5181 -86.0434 -1.3305 0.1355 0.0385 2.3673 -1.9211 -0.4463 -1.3305 0.1355 0.0385 4.6666 -10.0617 -1.5998 -4.3259 0.8521 0.9451 -3.7148 1.5737 0.5941 0.6848 -3113.0921 -746.5534 -476.0953 8.9737 8.4777 -1.4620 -2.1976 2.2184 1.0739 -630.2575 -590.3971 -201.7179 2.2027 -4.5943 -7.6921 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 -545.077149414742 -545.178203877916 -0.101054463174 -545.270668648685 -0.092464770769 -545.298656727370 -0.027988078685 -545.301969893565 -0.003313166195 -545.304250889237 -0.002280995672 -545.305421867342 -0.001170978104 -545.305984406245 -0.000562538904 -545.306263851190 -0.000279444945 -545.306446064713 -0.000182213523 -545.306606209579 -0.000160144867 -545.306724083869 -0.000117874290 -545.306788411085 -0.000064327216 -545.306842248275 -0.000053837190 -545.306864339844 -0.000022091569 -545.306861333016 0.000003006828 -545.306858553643 0.000002779373 -545.306855087860 0.000003465784 -545.306911046949 -0.000055959089 -545.306928319537 -0.000017272588 -545.306928389313 -0.000000069776 -545.306928392740 -0.000000003427 -545.306928398853 -0.000000006113 -545.306928400551 -0.000000001699 -545.306928402913 -0.000000002361 -545.306928405156 -0.000000002244 -545.306928409919 -0.000000004763 -545.306928421582 -0.000000011663 -545.306928432682 -0.000000011100 -545.306928437482 -0.000000004799 -545.306928437789 -0.000000000307 -545.306928437834 -0.000000000045 -545.306928437831 0.000000000002 -545.306928438 33 0.1002 5.419693756779e+02 -3.101562980785e+03 1.095245510343e+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. 0.1002 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 H H H H C C C C C H H C H H C H H C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.03861 0.01600 0.10516 -0.00711 -0.00155 -0.00100 0.00762 0.00718 0.00016 0.00038 0.00095 0.00044 -0.00024 0.00120 -0.00879 -0.02697 -0.02878 -0.03437 0.00934 -0.00007 -0.00025 0.00913 -0.00028 -0.00003 0.00741 -0.00009 -0.00035 -0.03444 -0.00061 -0.00090 -0.00061 -0.00083 -0.00085 -0.00053 -21.70235 8.99221 59.11209 -3.99813 -3.45823 -2.24253 4.28345 4.03795 0.35311 0.85225 2.12279 0.99433 -0.54674 2.68276 -4.94022 -15.16156 -16.17590 -19.31664 5.24813 -0.16090 -0.55000 5.13445 -0.62217 -0.06974 4.16694 -0.20167 -0.77266 -19.35841 -1.35551 -2.01801 -1.37366 -1.85762 -1.90278 -1.18734 -7.74394 3.20864 21.09266 -1.42663 -1.23398 -0.80019 1.52844 1.44084 0.12600 0.30410 0.75746 0.35480 -0.19509 0.95727 -1.76279 -5.41002 -5.77196 -6.89266 1.87266 -0.05741 -0.19625 1.83210 -0.22201 -0.02488 1.48687 -0.07196 -0.27570 -6.90756 -0.48368 -0.72008 -0.49016 -0.66284 -0.67896 -0.42367 -7.23912 2.99948 19.71767 -1.33363 -1.15354 -0.74803 1.42881 1.34692 0.11778 0.28428 0.70809 0.33167 -0.18237 0.89487 -1.64788 -5.05735 -5.39570 -6.44334 1.75059 -0.05367 -0.18346 1.71267 -0.20753 -0.02326 1.38994 -0.06727 -0.25773 -6.45727 -0.45215 -0.67313 -0.45820 -0.61963 -0.63470 -0.39606 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 -0.130666 -0.005918 0.011764 -0.007840 -0.000180 -0.001497 0.029527 -0.002259 -0.000782 -0.000649 0.003101 0.002658 -0.000823 0.001458 0.077052 -0.003121 -0.003816 -0.000092 0.001221 0.000296 -0.000243 0.001317 -0.000109 0.000244 0.000604 0.002037 0.006369 -0.249193 0.001300 0.001323 0.001304 0.001417 0.001702 0.001781 0.108215 0.019097 0.069875 0.005656 0.000133 0.000139 -0.015231 0.011184 0.001505 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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=-545.3069284 S2=0.100244 S2-1=0. S2A=0.001963 RMSD=4.663e-09 Dipole=-0.5677885,-0.5965697,-0.0252056 Quadrupole=1.7600544,-1.4282551,-0.3317994,-0.9892064,0.1007664,0.0286131 PG=C01 [X(C14H20)] 0 1.111299 0.032377 -0.008872 0 1.718698 -1.327703 -0.101485 0 1.670489 1.152075 0.05101 0 3.205013 -1.145356 0.297094 0 1.242446 -2.077251 0.551516 0 1.641165 -1.718785 -1.130559 0 3.135295 1.417407 0.100357 0 3.849328 0.105371 -0.315591 0 3.265929 -1.077002 1.396945 0 3.774303 -2.041806 0.002872 0 3.451338 2.248942 -0.549865 0 3.423489 1.707114 1.125806 0 3.818349 0.020412 -1.415782 0 4.913904 0.151865 -0.032794 0 -0.92907 0.002786 -0.01494 0 -1.16693 -0.991873 -1.181117 0 -1.130135 -0.501659 1.43831 0 -1.133113 1.510703 -0.282379 0 -2.704 -0.848151 -1.225882 0 -0.832358 -2.005717 -0.915505 0 -0.640093 -0.693716 -2.100761 0 -2.671842 -0.576148 1.394156 0 -0.627926 -1.461464 1.63138 0 -0.733557 0.233478 2.154513 0 -2.676084 1.546924 -0.146139 0 -0.76032 1.770873 -1.284655 0 -0.55726 2.108568 0.44412 0 -2.696088 0.04516 0.005873 0 -3.078856 -0.331626 -2.12205 0 -3.272932 -1.782544 -1.104791 0 -3.073311 -1.600698 1.409795 0 -3.197936 0.011191 2.161713 0 -3.214953 1.923956 -1.0275 0 -3.038578 2.082725 0.743243