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;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.134,-1.1992,-.9548;-.968,.0191,-.0156;-1.1555,-.1785,1.5115;-2.7004,-.2264,1.4937;-1.2009,1.4375,-.5862;-2.7463,1.3814,-.5831;-2.7354,-.0275,-.0148;-2.6823,-1.2253,-.9462;-.6597,-2.0992,-.5355;-.6772,-1.0192,-1.9401;-.6813,-1.1018,1.8758;-.7246,.6616,2.0773;-3.1325,-1.1848,1.8194;-3.1954,.5796,2.0568;-.7562,1.5613,-1.5855;-.7682,2.2058,.0734;-3.2076,1.4494,-1.5798;-3.2337,2.1203,.0709;-3.1498,-1.0427,-1.9256;-3.1244,-2.1389,-.5205;1.1495,.0435,.0236;1.7782,1.2296,-.1351;1.7262,-1.1514,.2616;3.1987,1.2219,.3816;1.4431,2.0193,-.8117;3.1914,-1.3142,-.1024;1.2471,-1.9507,.8357;3.9076,.038,-.3205;3.2278,1.0773,1.4751;3.7239,2.1635,.1615;3.3337,-1.9602,-.9863;3.6625,-1.8568,.736;3.9487,.2658,-1.3979;4.9523,-.0401,.0217; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_807_L-TS-allene_tight_redo_stableSP/Gau-129421.inp" -scrdir="/fast/scratch/foo/job_807_L-TS-allene_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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 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 804 914.9446544964 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 -0.0293845449 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;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.134,-1.1992,-.9548;-.968,.0191,-.0156;-1.1554,-.1785,1.5115;-2.7004,-.2264,1.4937;-1.2009,1.4375,-.5862;-2.7463,1.3813,-.5831;-2.7354,-.0275,-.0148;-2.6823,-1.2253,-.9462;-.6597,-2.0992,-.5355;-.6772,-1.0192,-1.9401;-.6813,-1.1018,1.8758;-.7246,.6616,2.0773;-3.1325,-1.1848,1.8193;-3.1954,.5796,2.0568;-.7562,1.5613,-1.5855;-.7682,2.2058,.0734;-3.2076,1.4494,-1.5798;-3.2337,2.1203,.0709;-3.1498,-1.0427,-1.9255;-3.1244,-2.1389,-.5205;1.1495,.0435,.0236;1.7782,1.2296,-.1351;1.7262,-1.1514,.2616;3.1987,1.2219,.3816;1.4431,2.0193,-.8117;3.1914,-1.3142,-.1024;1.2471,-1.9507,.8357;3.9076,.038,-.3205;3.2278,1.0773,1.4751;3.7239,2.1635,.1615;3.3337,-1.9602,-.9863;3.6626,-1.8569,.736;3.9487,.2658,-1.3979;4.9523,-.0401,.0217; 0.000000 1.547146 0.000000 2.669177 1.551196 0.000000 3.065097 2.310713 1.545786 0.000000 2.663162 1.546551 2.648415 3.056667 0.000000 3.065390 2.310860 3.057998 2.626800 1.546426 0.000000 2.195614 1.768008 2.201976 1.521976 2.197194 1.519213 0.000000 1.548524 2.313698 3.076872 2.636523 3.068366 2.632609 1.518213 0.000000 1.100381 2.202805 2.850367 3.433542 3.578246 4.058356 2.978488 2.241246 0.000000 1.100897 2.205967 3.584537 4.063622 2.853572 3.447527 2.987736 2.247417 1.771917 0.000000 2.868194 2.217206 1.099947 2.233569 3.574861 4.059090 2.991267 3.461602 2.609495 3.816804 0.000000 3.581008 2.202843 1.100734 2.243399 2.814870 3.418079 2.982506 4.066278 3.801675 4.355127 1.775370 0.000000 3.419046 3.082459 2.239716 1.100640 4.049040 3.536405 2.204797 2.802210 3.534950 4.493278 2.453251 3.045327 0.000000 4.059861 3.093556 2.243547 1.100749 3.420445 2.795238 2.207157 3.540981 4.508331 4.987231 3.029886 2.472249 1.781434 0.000000 2.856670 2.210827 3.574582 4.056773 1.100769 2.235622 2.984788 3.447308 3.809303 2.605924 4.367839 3.771837 4.978081 4.492194 0.000000 3.575535 2.197599 2.811212 3.415543 1.101137 2.241312 2.977461 4.059013 4.349150 3.803022 3.767769 2.530248 4.487146 3.531203 1.779740 0.000000 3.421297 3.083535 4.051873 3.537260 2.239229 1.100398 2.203082 2.798500 4.491645 3.553426 4.983157 4.490067 4.301067 3.739184 2.454016 3.042321 0.000000 4.059490 3.091269 3.417500 2.795710 2.242814 1.100581 2.206548 3.540007 4.979680 4.520663 4.489355 3.528382 3.740517 2.513792 3.032233 2.466965 1.782003 0.000000 2.242772 3.087876 4.066590 3.543958 3.426812 2.800127 2.202975 1.100479 3.041192 2.472706 4.532862 4.980848 3.747630 4.300299 3.553218 4.496625 2.516591 3.741262 0.000000 2.243471 3.092178 3.442195 2.809721 4.061376 3.541022 2.205635 1.100547 2.465028 3.042638 3.575808 4.511142 2.526889 3.746656 4.520382 4.977968 3.742305 4.301440 1.782272 0.000000 2.777751 2.118064 2.752458 4.129886 2.799969 4.163597 3.885792 4.151288 2.859523 2.884827 2.845069 2.848215 4.803078 4.826972 2.919652 2.890640 4.850984 4.850597 4.843808 4.829597 0.000000 3.879618 3.003536 3.646941 4.983018 3.020220 4.549150 4.686939 5.155596 4.145380 3.787315 3.940586 3.388431 5.810712 5.473880 2.938768 2.735079 5.195518 5.094597 5.714278 5.960708 1.351739 0.000000 3.108532 2.950591 3.288273 4.687082 3.998698 5.208844 4.609333 4.571595 2.688200 3.262126 2.899059 3.548292 5.102482 5.517374 4.114914 4.186687 5.873479 5.944879 5.345156 5.011526 1.347948 2.414343 0.000000 5.140073 4.355063 4.711345 6.175276 4.509993 6.024918 6.077215 6.506815 5.172859 5.043390 4.763113 4.310688 6.924203 6.641065 4.430078 4.098744 6.703725 6.502307 7.124212 7.217386 2.390856 1.511633 2.795589 0.000000 4.125598 3.232379 4.120703 5.246597 2.716663 4.243902 4.720684 5.250215 4.632501 3.873172 4.634342 3.858622 6.174588 5.640646 2.375985 2.389209 4.748053 4.760464 5.631212 6.183630 2.165115 1.092555 3.359366 2.267571 0.000000 4.410095 4.368732 4.773795 6.200301 5.205593 6.538586 6.065490 5.934651 3.954085 4.293020 4.353888 4.897928 6.610724 7.002801 5.103979 5.300883 7.125099 7.287489 6.603596 6.383093 2.455243 2.910114 1.518430 2.581879 3.830322 0.000000 3.072522 3.084112 3.060964 4.357616 4.415321 5.391020 4.503610 4.375094 2.353302 3.503680 2.349748 3.500488 4.553580 5.256341 4.712690 4.681802 6.102461 6.102136 5.270797 4.580876 2.155466 3.367348 1.094616 3.752485 4.302748 2.250696 0.000000 5.229781 4.885178 5.388619 6.857586 5.303415 6.793238 6.650364 6.738992 5.047162 4.976033 5.213532 5.253150 7.459044 7.509801 5.066660 5.168929 7.362331 7.448995 7.317772 7.363911 2.779442 2.447176 2.551792 1.548293 3.200078 1.545552 3.517113 0.000000 5.487428 4.576778 4.559705 6.069835 4.898188 6.326016 6.245017 6.789234 5.407862 5.595342 4.493321 4.019533 6.759371 6.468625 5.047105 4.382510 7.133385 6.694079 7.532028 7.394332 2.737678 2.171973 2.948597 1.103453 3.049918 2.865121 3.674366 2.183261 0.000000 6.012755 5.161816 5.578156 6.982702 5.033885 6.559725 6.823111 7.331493 6.154078 5.823758 5.745203 5.071049 7.808386 7.346962 4.846179 4.493199 7.182467 6.958345 7.866534 8.116339 3.337830 2.178563 3.871620 1.100395 2.483917 3.528114 4.849397 2.187264 1.775336 0.000000 4.532204 4.833692 5.437401 6.750297 5.680425 6.949462 6.443079 6.060871 4.021204 4.228786 5.004875 5.720922 7.091174 7.638031 5.430146 5.941699 7.400425 7.803773 6.615088 6.477338 3.131288 3.649443 2.189793 3.466255 4.409166 1.103970 2.770143 2.182888 3.910962 4.298180 0.000000 5.128210 5.052376 5.160549 6.612080 6.021187 7.300664 6.696596 6.594384 4.511922 5.166879 4.553981 5.233439 6.913645 7.396773 6.049616 6.047802 7.968280 7.988673 7.358960 6.908037 3.230195 3.719648 2.114727 3.133644 4.727131 1.104284 2.419364 2.183240 3.056880 4.061701 1.756395 0.000000 5.308176 5.113327 5.891897 7.267350 5.343289 6.836089 6.832052 6.811607 5.251145 4.831586 5.833079 5.837288 7.911960 7.941776 4.883577 5.308307 7.255835 7.562020 7.237306 7.522031 3.147307 2.689765 3.114756 2.154856 3.113924 2.178999 4.147394 1.101999 3.071275 2.466536 2.345715 3.023396 0.000000 6.272235 5.920802 6.288380 7.795248 6.357339 7.852126 7.687879 7.786499 6.003797 6.041450 6.025220 6.078301 8.361055 8.420889 6.142836 6.145874 8.447981 8.466497 8.392907 8.362566 3.803747 3.422292 3.420569 2.190315 4.153356 2.177068 4.247614 1.102153 2.516983 2.526794 2.706016 2.339731 1.765256 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;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.134,-1.1992,-.9548;-.968,.0191,-.0156;-1.1554,-.1785,1.5115;-2.7004,-.2264,1.4937;-1.2009,1.4375,-.5862;-2.7463,1.3813,-.5831;-2.7354,-.0275,-.0148;-2.6823,-1.2253,-.9462;-.6597,-2.0992,-.5355;-.6772,-1.0192,-1.9401;-.6813,-1.1018,1.8758;-.7246,.6616,2.0773;-3.1325,-1.1848,1.8193;-3.1954,.5796,2.0568;-.7562,1.5613,-1.5855;-.7682,2.2058,.0734;-3.2076,1.4494,-1.5798;-3.2337,2.1203,.0709;-3.1498,-1.0427,-1.9255;-3.1244,-2.1389,-.5205;1.1495,.0435,.0236;1.7782,1.2296,-.1351;1.7262,-1.1514,.2616;3.1987,1.2219,.3816;1.4431,2.0193,-.8117;3.1914,-1.3142,-.1024;1.2471,-1.9507,.8357;3.9076,.038,-.3205;3.2278,1.0773,1.4751;3.7239,2.1635,.1615;3.3337,-1.9602,-.9863;3.6626,-1.8569,.736;3.9487,.2658,-1.3979;4.9523,-.0401,.0217; 1.5289271 0.4165848 0.3900153 -10.30059 -10.29733 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1.43981 1.44946 1.45362 1.46425 1.47187 1.47538 1.48284 1.48902 1.49594 1.50222 1.50429 1.51370 1.52122 1.53369 1.53977 1.54698 1.55540 1.55579 1.56464 1.57264 1.57808 1.57973 1.58274 1.58513 1.59058 1.60258 1.61085 1.61860 1.63313 1.63846 1.64498 1.65104 1.65544 1.66454 1.67260 1.69795 1.70433 1.71064 1.71941 1.72993 1.74701 1.75090 1.75497 1.76236 1.76741 1.77912 1.78137 1.79963 1.80596 1.82125 1.83462 1.83868 1.85894 1.86751 1.88614 1.90619 1.91628 1.92229 1.93220 1.94038 1.95300 1.96221 1.98058 1.98900 1.99392 2.00007 2.03832 2.04829 2.07265 2.08130 2.08967 2.14672 2.15778 2.16741 2.18120 2.21350 2.23058 2.23958 2.27496 2.29048 2.30802 2.31804 2.34760 2.37962 2.39108 2.42077 2.43357 2.44140 2.45798 2.47844 2.48598 2.50311 2.50811 2.51292 2.53018 2.53665 2.53823 2.55450 2.57208 2.58493 2.59240 2.62428 2.63006 2.63817 2.64873 2.66876 2.67035 2.67750 2.68142 2.70892 2.71956 2.73451 2.75129 2.75203 2.75760 2.76320 2.76759 2.77681 2.78410 2.79508 2.80257 2.80622 2.81958 2.82076 2.82728 2.83707 2.84388 2.85556 2.87361 2.87717 2.88156 2.89132 2.90102 2.91783 2.91864 2.93500 2.94797 2.95305 2.96841 2.96987 2.98493 2.99051 3.00065 3.00802 3.02082 3.03708 3.04611 3.05521 3.06419 3.07065 3.09183 3.09492 3.10308 3.11012 3.11868 3.13529 3.13987 3.14592 3.14778 3.15863 3.16264 3.17756 3.18400 3.18679 3.19975 3.20507 3.20820 3.22503 3.22772 3.23082 3.23939 3.24286 3.25296 3.25919 3.27467 3.27935 3.28362 3.28592 3.29066 3.29525 3.29748 3.30131 3.30739 3.31304 3.32728 3.32956 3.33752 3.34743 3.35717 3.36287 3.36761 3.37370 3.37581 3.39356 3.40105 3.41391 3.42656 3.43467 3.44587 3.46151 3.46376 3.47117 3.48710 3.49640 3.50353 3.51266 3.51595 3.52114 3.52435 3.53878 3.54232 3.54320 3.55189 3.55424 3.56421 3.57381 3.58329 3.59464 3.59690 3.60371 3.60856 3.61587 3.61974 3.62398 3.63130 3.63678 3.64168 3.64769 3.65399 3.66613 3.67120 3.68108 3.68991 3.70436 3.71036 3.71575 3.72055 3.72523 3.73637 3.75334 3.76344 3.77362 3.77755 3.78545 3.79370 3.79764 3.80255 3.81889 3.82832 3.83995 3.85460 3.85541 3.85989 3.87437 3.88145 3.89800 3.90250 3.91427 3.91860 3.93767 3.94391 3.94993 3.95717 3.96037 3.96882 3.97838 3.98385 3.98911 3.99502 3.99959 4.01443 4.01701 4.03879 4.04243 4.04759 4.05009 4.06137 4.06884 4.07463 4.08796 4.09670 4.09816 4.10248 4.10981 4.12390 4.13885 4.14446 4.15672 4.16187 4.16691 4.17201 4.18618 4.19364 4.20184 4.21074 4.21442 4.22040 4.24391 4.24892 4.25448 4.26126 4.27046 4.28240 4.28602 4.29308 4.29436 4.30598 4.30785 4.31626 4.31902 4.32113 4.33703 4.34370 4.35751 4.35782 4.36494 4.37280 4.37411 4.38079 4.38165 4.38808 4.40294 4.41303 4.41578 4.41734 4.42716 4.44177 4.44402 4.45053 4.45580 4.46611 4.47712 4.48765 4.49847 4.50587 4.51826 4.52392 4.53843 4.54166 4.55504 4.56726 4.58093 4.59201 4.60106 4.61105 4.62820 4.64547 4.65045 4.66191 4.67090 4.67896 4.69096 4.70211 4.70802 4.71524 4.73397 4.74426 4.75084 4.76852 4.77117 4.78155 4.80733 4.81961 4.82849 4.83356 4.83744 4.85625 4.86479 4.88009 4.88647 4.89807 4.90983 4.92776 4.93107 4.93996 4.95616 4.95884 4.96525 4.97879 4.98097 4.98876 4.99895 5.01665 5.02998 5.03464 5.05992 5.07994 5.09263 5.10848 5.11022 5.12433 5.13307 5.14440 5.15302 5.16087 5.17747 5.18556 5.20891 5.21423 5.22381 5.23306 5.23745 5.25205 5.26743 5.26866 5.28137 5.28631 5.29546 5.30876 5.31555 5.34559 5.35650 5.37490 5.38151 5.38498 5.40063 5.41362 5.42042 5.43096 5.44872 5.45618 5.47248 5.49141 5.50271 5.52548 5.53654 5.54275 5.55457 5.55675 5.57761 5.61690 5.62771 5.63175 5.63403 5.66827 5.67698 5.68612 5.69886 5.70185 5.70816 5.73232 5.74163 5.74480 5.75959 5.77847 5.78413 5.81633 5.85125 5.87576 5.87784 5.89852 5.95080 5.97226 5.99591 6.00222 6.00767 22.75733 22.88561 23.22064 23.30592 23.38323 23.42872 23.44804 23.47598 23.53473 23.59927 23.60693 23.61934 23.68696 23.83774 -10.30541 -10.29576 -10.28664 -10.28628 -10.28516 -10.28437 -10.28417 -10.28377 -10.27902 -10.27663 -10.27504 -10.27409 -10.26846 -10.26516 -0.99769 -0.92504 -0.85675 -0.85625 -0.82938 -0.81962 -0.79556 -0.70674 -0.70067 -0.68634 -0.68268 -0.67488 -0.58183 -0.57567 -0.57194 -0.56289 -0.54509 -0.53067 -0.50826 -0.50773 -0.50665 -0.49683 -0.48452 -0.47883 -0.46765 -0.46355 -0.46094 -0.42356 -0.41834 -0.41773 -0.41123 -0.40959 -0.39421 -0.37203 -0.37090 -0.32361 -0.31266 -0.22470 0.01026 0.10360 0.11596 0.12585 0.12821 0.13114 0.13578 0.14463 0.14673 0.15437 0.15689 0.16192 0.16809 0.17630 0.18188 0.18334 0.19068 0.20453 0.21072 0.22086 0.22571 0.23146 0.24112 0.25177 0.25314 0.25783 0.26146 0.26266 0.26926 0.27375 0.27749 0.27828 0.28535 0.29214 0.29622 0.31102 0.31465 0.31856 0.32846 0.33307 0.34006 0.34719 0.35814 0.36226 0.36661 0.37068 0.38052 0.39522 0.40462 0.40975 0.41510 0.42393 0.43082 0.43691 0.43973 0.45164 0.46115 0.46838 0.47121 0.47655 0.47991 0.48222 0.48582 0.49162 0.49389 0.49880 0.50388 0.50605 0.51023 0.51389 0.51578 0.52040 0.52331 0.52904 0.53409 0.53721 0.54010 0.54386 0.54915 0.55112 0.55368 0.56015 0.56047 0.56679 0.57207 0.58001 0.58308 0.59296 0.60095 0.60196 0.61505 0.62598 0.63219 0.64596 0.65241 0.65702 0.65886 0.69031 0.70039 0.70408 0.71987 0.73203 0.73974 0.74277 0.75581 0.76429 0.77118 0.78496 0.79552 0.79909 0.80422 0.81909 0.82239 0.83455 0.84365 0.86826 0.87557 0.89433 0.90178 0.90465 0.90821 0.91223 0.91594 0.92582 0.92830 0.94891 0.95164 0.96712 0.97396 0.99022 0.99326 1.00281 1.01125 1.01835 1.02973 1.03523 1.03919 1.04808 1.06422 1.06576 1.06878 1.08492 1.09182 1.09355 1.09908 1.11042 1.11258 1.11981 1.13245 1.14133 1.14450 1.15747 1.16163 1.16726 1.17281 1.18073 1.18647 1.18993 1.19294 1.19486 1.20341 1.21324 1.21706 1.22494 1.23194 1.24119 1.24973 1.25666 1.25719 1.26496 1.27124 1.28214 1.28459 1.29005 1.29227 1.30303 1.30401 1.30962 1.32121 1.32656 1.34326 1.35288 1.36962 1.37547 1.38226 1.38873 1.39831 1.40460 1.40713 1.41442 1.42355 1.43169 1.44048 1.44878 1.45336 1.46479 1.47160 1.47569 1.48369 1.48887 1.49577 1.50243 1.50446 1.51383 1.52130 1.53394 1.54076 1.54772 1.55522 1.55620 1.56463 1.57344 1.57811 1.58001 1.58293 1.58513 1.59004 1.60288 1.61126 1.61936 1.63307 1.63736 1.64395 1.65205 1.65617 1.66517 1.67317 1.69882 1.70461 1.71127 1.71930 1.72947 1.74824 1.75116 1.75457 1.76593 1.76746 1.77876 1.78048 1.79947 1.80712 1.82148 1.83423 1.83956 1.86219 1.86749 1.88642 1.90623 1.91736 1.92201 1.93062 1.93923 1.94994 1.96374 1.98182 1.98856 1.99280 2.00088 2.03920 2.04755 2.07174 2.08070 2.08947 2.14709 2.15821 2.16912 2.18314 2.21427 2.23053 2.23769 2.27269 2.29062 2.30653 2.31816 2.34883 2.37662 2.39241 2.42037 2.43347 2.44132 2.45837 2.47926 2.48351 2.50288 2.50747 2.51316 2.53031 2.53647 2.53798 2.55510 2.57249 2.58261 2.59224 2.62393 2.63017 2.63753 2.64892 2.66879 2.66992 2.67744 2.68145 2.70894 2.71996 2.73383 2.75063 2.75264 2.75715 2.76330 2.76774 2.77684 2.78470 2.79511 2.80188 2.80673 2.81840 2.82065 2.82675 2.83628 2.84338 2.85631 2.87257 2.87612 2.88241 2.89096 2.90058 2.91704 2.91775 2.93576 2.94791 2.95340 2.96923 2.97033 2.98481 2.99121 3.00042 3.00863 3.02209 3.03744 3.04519 3.05454 3.06559 3.07056 3.09199 3.09533 3.10386 3.11125 3.11973 3.13465 3.13965 3.14605 3.14736 3.15931 3.16310 3.17677 3.18352 3.18607 3.19971 3.20446 3.20944 3.22474 3.22756 3.23041 3.24031 3.24293 3.25264 3.25912 3.27436 3.27922 3.28315 3.28528 3.28953 3.29517 3.29792 3.30102 3.30824 3.31281 3.32814 3.32915 3.33875 3.34728 3.35623 3.36377 3.36944 3.37401 3.37504 3.39309 3.40092 3.41475 3.42661 3.43448 3.44631 3.46139 3.46446 3.47128 3.48759 3.49760 3.50304 3.51208 3.51520 3.52013 3.52496 3.53944 3.54083 3.54272 3.55127 3.55388 3.56399 3.57429 3.58237 3.59419 3.59661 3.60213 3.60655 3.61575 3.61960 3.62352 3.63100 3.63591 3.64208 3.64797 3.65317 3.66646 3.67216 3.68064 3.68891 3.70401 3.70958 3.71554 3.72070 3.72587 3.73577 3.75389 3.76310 3.77273 3.77783 3.78505 3.79349 3.79785 3.80302 3.81875 3.82837 3.84016 3.85360 3.85493 3.85976 3.87469 3.88131 3.89831 3.90292 3.91435 3.91847 3.93670 3.94240 3.94992 3.95675 3.96073 3.96805 3.97784 3.98380 3.98782 3.99510 3.99893 4.01360 4.01686 4.03789 4.04219 4.04778 4.04933 4.06043 4.06833 4.07402 4.08808 4.09740 4.09854 4.10276 4.10952 4.12427 4.13843 4.14381 4.15576 4.16232 4.16577 4.17180 4.18620 4.19282 4.20152 4.21027 4.21347 4.22000 4.24321 4.24839 4.25398 4.26097 4.26922 4.28147 4.28445 4.29311 4.29447 4.30566 4.30742 4.31598 4.31801 4.32039 4.33733 4.34320 4.35668 4.35723 4.36447 4.37256 4.37427 4.38073 4.38123 4.38714 4.40289 4.41229 4.41500 4.41704 4.42720 4.44164 4.44453 4.45025 4.45599 4.46602 4.47791 4.48791 4.49791 4.50519 4.51750 4.52262 4.53688 4.54151 4.55471 4.56795 4.58078 4.59239 4.60104 4.61141 4.62816 4.64561 4.65180 4.66185 4.67081 4.67853 4.69086 4.70195 4.70763 4.71562 4.73385 4.74506 4.75081 4.76796 4.77087 4.78101 4.80720 4.81817 4.82878 4.83419 4.83650 4.85541 4.86385 4.88008 4.88645 4.89794 4.91015 4.92813 4.93214 4.94018 4.95610 4.95908 4.96545 4.97876 4.98214 4.98939 4.99931 5.01609 5.02939 5.03496 5.06049 5.07872 5.09322 5.10850 5.10961 5.12436 5.13442 5.14383 5.15379 5.15999 5.17692 5.18567 5.20922 5.21393 5.22348 5.23208 5.23665 5.25081 5.26690 5.26818 5.28015 5.28579 5.29513 5.30821 5.31535 5.34543 5.35722 5.37428 5.38152 5.38493 5.40073 5.41422 5.42026 5.43134 5.44860 5.45607 5.47285 5.49146 5.50318 5.52595 5.53599 5.54233 5.55543 5.55657 5.57854 5.61749 5.62862 5.63148 5.63432 5.66783 5.67725 5.68601 5.69828 5.70197 5.70794 5.73209 5.74206 5.74512 5.75945 5.77787 5.78359 5.81692 5.85111 5.87550 5.87758 5.89856 5.95002 5.97216 5.99573 6.00195 6.00738 22.75435 22.88159 23.22495 23.30655 23.38381 23.42870 23.44806 23.47568 23.53483 23.59885 23.60687 23.61894 23.68689 23.83666 1-A. -1.0049 -0.1601 -0.0502 1.0188 -85.3277 -85.9472 -86.6835 -0.3148 0.1518 -1.5642 0.6584 0.0389 -0.6974 -0.3148 0.1518 -1.5642 6.7061 -1.7977 -3.8128 -1.8002 0.0869 1.5452 -3.7935 0.7750 2.3589 -1.9962 -3214.6002 -727.7287 -483.9545 -2.1900 10.8223 5.2389 -9.4916 6.2489 -0.8317 -645.3299 -608.1343 -200.7351 -3.8257 -8.7900 -5.3212 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 -545.111170929137 -545.202691248820 -0.091520319683 -545.287303057991 -0.084611809171 -545.310813328534 -0.023510270543 -545.314038930501 -0.003225601967 -545.316506152277 -0.002467221776 -545.317489128395 -0.000982976118 -545.317915305555 -0.000426177160 -545.318081371226 -0.000166065671 -545.318196836062 -0.000115464836 -545.318267885775 -0.000071049713 -545.318309670844 -0.000041785070 -545.318327869921 -0.000018199077 -545.318347299782 -0.000019429861 -545.318356737220 -0.000009437438 -545.318354554509 0.000002182711 -545.318248647315 0.000105907194 -545.318264902765 -0.000016255450 -545.318264971886 -0.000000069120 -545.318264980862 -0.000000008976 -545.318264986809 -0.000000005947 -545.318264989127 -0.000000002317 -545.318264990873 -0.000000001747 -545.318264991487 -0.000000000614 -545.318264991765 -0.000000000278 -545.318264992006 -0.000000000241 -545.318264992262 -0.000000000256 -545.318264992508 -0.000000000246 -545.318264992655 -0.000000000146 -545.318264992698 -0.000000000043 -545.318264992696 0.000000000001 -545.318264993 31 0.3228 5.419862338381e+02 -3.093399269886e+03 1.091179501104e+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. 0.3228 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 C C C C H H H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.05292 -0.01057 -0.05197 0.01761 -0.04763 0.01633 -0.05790 0.01582 -0.00032 -0.00011 -0.00005 -0.00005 -0.00109 -0.00121 -0.00019 -0.00038 -0.00120 -0.00110 -0.00127 -0.00105 -0.14155 0.03049 0.02230 -0.02059 -0.00746 -0.02103 -0.00742 0.02683 0.00415 -0.00042 0.00593 0.00527 -0.00015 0.00234 -29.74749 -5.94330 -29.21231 9.89700 -26.77088 9.18153 -32.54279 8.88970 -0.71285 -0.24958 -0.10287 -0.11864 -2.44321 -2.69474 -0.41675 -0.84051 -2.68451 -2.45536 -2.83685 -2.34487 -79.56516 17.13715 12.53353 -11.57146 -16.66327 -11.82091 -16.59186 15.07918 9.27805 -0.93370 13.25873 11.76707 -0.33502 5.24048 -10.61464 -2.12072 -10.42368 3.53150 -9.55251 3.27620 -11.61208 3.17206 -0.25436 -0.08906 -0.03671 -0.04233 -0.87180 -0.96155 -0.14871 -0.29991 -0.95790 -0.87613 -1.01226 -0.83671 -28.39083 6.11496 4.47227 -4.12899 -5.94587 -4.21799 -5.92039 5.38063 3.31064 -0.33317 4.73104 4.19878 -0.11954 1.86993 -9.92269 -1.98247 -9.74418 3.30128 -8.92980 3.06263 -10.85511 2.96528 -0.23778 -0.08325 -0.03431 -0.03957 -0.81497 -0.89887 -0.13901 -0.28036 -0.89546 -0.81902 -0.94627 -0.78217 -26.54008 5.71634 4.18073 -3.85982 -5.55827 -3.94303 -5.53445 5.02987 3.09482 -0.31145 4.42264 3.92507 -0.11175 1.74804 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 -0.005626 0.136370 -0.004936 0.003359 -0.005252 0.001858 -0.418621 0.001525 0.003742 0.000512 0.001430 0.000648 0.002392 0.002332 0.001470 0.004118 0.002293 0.002411 0.002308 0.002484 -0.231418 -0.057260 -0.087416 -0.011627 -0.012457 -0.012851 -0.008513 0.005111 0.000001 0.002821 0.001045 0.002011 -0.000449 0.002004 -0.001652 -0.066812 0.018774 -0.000445 -0.009023 -0.001536 0.209247 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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=-545.318265 S2=0.322784 S2-1=0. 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