Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 38 38 506 (5D, 7F) def2TZVPP 66 C1[X(C9H14O)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 124.0957 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5132,-.4816,.3364;-3.3932,-.7314,.4264;-3.4613,.6276,-.2397;-1.9887,.6004,-.6555;-1.3038,-1.5073,.0276;-1.4142,-.2307,1.3964;-3.7724,-.8538,1.4479;-3.6421,-1.5874,-.2132;-4.1951,.7329,-1.0539;-3.6553,1.4258,.4929;-1.8499,.2371,-1.6853;-1.4389,1.5488,-.5669;.4441,-.1839,.1954;1.2224,-1.1994,-.2959;.9572,1.0681,.4268;.8524,-2.1275,-.7375;2.3471,1.2883,-.1101;.46,1.8139,1.0549;3.1718,.0377,.2119;2.8345,2.1658,.3401;2.3354,1.4482,-1.2037;3.2938,-.0455,1.3073;4.1717,.0788,-.2431;2.5758,-1.1567,-.2672; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_774_C-TS-cyclohexadiene-O-1-fo_tight_redo_stableSP/Gau-93604.inp" -scrdir="/fast/scratch/foo/job_774_C-TS-cyclohexadiene-O-1-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 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 12 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 0 1 0 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 570 A 506 A 748 570 517.9788780995 24 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 -0.0147040664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5132,-.4816,.3364;-3.3932,-.7314,.4264;-3.4613,.6276,-.2397;-1.9887,.6004,-.6555;-1.3038,-1.5073,.0276;-1.4142,-.2307,1.3964;-3.7724,-.8538,1.4479;-3.6421,-1.5874,-.2132;-4.1951,.7329,-1.0539;-3.6553,1.4258,.4929;-1.8499,.2371,-1.6853;-1.4389,1.5488,-.5669;.4441,-.1839,.1954;1.2224,-1.1994,-.2959;.9572,1.0681,.4268;.8524,-2.1275,-.7375;2.3471,1.2883,-.1101;.46,1.8139,1.0549;3.1718,.0377,.2119;2.8345,2.1658,.3401;2.3354,1.4482,-1.2037;3.2938,-.0455,1.3073;4.1717,.0788,-.2431;2.5758,-1.1567,-.2672; 0.000000 1.898629 0.000000 2.314520 1.514958 0.000000 1.542886 2.217351 1.530384 0.000000 1.091371 2.264150 3.046876 2.318998 0.000000 1.093851 2.260105 2.757534 2.287147 1.874929 0.000000 2.545219 1.096538 2.267006 3.117787 2.922041 2.439682 0.000000 2.460998 1.097072 2.222451 2.777659 2.351945 3.065040 1.820541 0.000000 3.255829 2.231241 1.101151 2.246029 3.814127 3.829628 2.992538 2.529098 0.000000 2.872508 2.174122 1.100742 2.185809 3.787987 2.929647 2.474335 3.094845 1.778828 0.000000 2.171876 2.789071 2.199706 1.100812 2.505021 3.147348 3.834491 2.950872 2.478823 3.068749 0.000000 2.223553 3.163094 2.246219 1.099845 3.116330 2.649929 3.908607 3.848962 2.915362 2.459762 1.772122 0.000000 1.984871 3.883055 4.012433 2.693961 2.198831 2.213179 4.449385 4.339749 4.891169 4.414141 2.996100 2.670063 0.000000 2.897973 4.695100 5.027625 3.698518 2.565374 3.279278 5.301728 4.880563 5.801482 5.595092 3.665056 3.835171 1.370466 0.000000 2.917714 4.707921 4.490131 3.173083 3.450278 2.872456 5.206360 5.349252 5.371346 4.626818 3.609918 2.638207 1.372713 2.394574 0.000000 3.075469 4.618358 5.142593 3.939538 2.370595 3.645446 5.271454 4.557113 5.810328 5.870241 3.713792 4.335327 2.194241 1.092402 3.402735 0.000000 4.270151 6.108865 5.847273 4.423782 4.600386 4.327213 6.668205 6.644555 6.633250 6.034182 4.604477 3.822422 2.425277 2.736392 1.506171 3.780890 0.000000 3.111146 4.660519 4.296426 3.223959 3.898266 2.794579 5.018372 5.477502 5.223523 4.171502 3.915429 2.511243 2.174903 3.389045 1.094543 4.347593 2.279267 0.000000 4.715338 6.613349 6.674505 5.263013 4.738358 4.744093 7.109469 7.017820 7.507108 6.972403 5.371826 4.914153 2.736697 2.363980 2.451971 3.311923 1.532215 3.349557 0.000000 5.090386 6.869209 6.506872 5.167715 5.542146 4.991110 7.348287 7.505908 7.308380 6.533644 5.455846 4.412030 3.355014 3.785229 2.176403 4.850002 1.100171 2.504688 2.158481 0.000000 4.572535 6.342305 5.933309 4.440407 4.847174 4.862032 7.045297 6.776861 6.571294 6.226357 4.383551 3.829042 2.863226 3.012054 2.168509 3.898968 1.105301 2.958490 2.166343 1.774146 0.000000 4.923490 6.779595 6.962571 5.672261 4.991295 4.712531 7.113739 7.266068 7.890842 7.149676 5.957649 5.334196 3.062104 2.862287 2.734068 3.804811 2.164306 3.398798 1.105295 2.456869 3.074879 0.000000 5.741791 7.637554 7.652655 6.196155 5.707041 5.829782 8.175489 7.989466 8.431413 7.976072 6.193914 5.809068 3.762462 3.214806 3.429345 4.016149 2.193085 4.297985 1.099366 2.546354 2.483937 1.786046 0.000000 4.188088 6.024185 6.295259 4.906362 3.906587 4.421009 6.582827 6.232983 7.073515 6.787737 4.851840 4.850548 2.388390 1.354415 2.837457 2.033126 2.460635 3.879333 1.418211 3.387444 2.778505 2.056583 2.018369 0.000000 C9H14O 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5132,-.4816,.3364;-3.3932,-.7314,.4264;-3.4613,.6276,-.2397;-1.9887,.6004,-.6555;-1.3038,-1.5073,.0276;-1.4142,-.2307,1.3964;-3.7724,-.8538,1.4479;-3.6421,-1.5874,-.2132;-4.1951,.7329,-1.0539;-3.6553,1.4258,.4929;-1.8499,.2371,-1.6853;-1.4389,1.5488,-.5669;.4441,-.1839,.1954;1.2224,-1.1994,-.2959;.9572,1.0681,.4268;.8524,-2.1275,-.7375;2.3471,1.2883,-.1101;.46,1.8139,1.0549;3.1718,.0377,.2119;2.8345,2.1658,.3401;2.3354,1.4482,-1.2037;3.2938,-.0455,1.3073;4.1717,.0788,-.2431;2.5758,-1.1567,-.2672; 3.4907388 0.6158334 0.5564580 -19.27839 -10.33667 -10.33085 -10.30658 -10.28966 -10.28382 -10.28291 -10.28203 -10.27818 -10.27087 -1.16899 -0.92217 -0.90008 -0.86213 -0.77249 -0.73809 -0.73006 -0.72246 -0.63915 -0.61651 -0.58945 -0.57064 -0.55418 -0.54363 -0.52331 -0.50299 -0.48751 -0.47803 -0.46698 -0.46521 -0.45225 -0.42762 -0.40941 -0.40224 -0.39965 -0.34005 -0.33522 -0.23589 0.00604 0.10847 0.11870 0.12889 0.13866 0.14278 0.15330 0.16007 0.17190 0.17624 0.18375 0.18752 0.19403 0.20165 0.21215 0.21879 0.22429 0.23322 0.24244 0.25223 0.26899 0.27319 0.28300 0.28717 0.29052 0.29377 0.30293 0.31091 0.33134 0.33962 0.34816 0.35420 0.36814 0.38153 0.39218 0.39586 0.41158 0.42272 0.43722 0.43943 0.45153 0.45442 0.45950 0.46228 0.46575 0.47957 0.48348 0.48742 0.49678 0.50201 0.50375 0.51437 0.51854 0.52244 0.52531 0.53601 0.53721 0.53839 0.54979 0.56446 0.57177 0.57383 0.58188 0.59227 0.61113 0.61860 0.63752 0.64790 0.66498 0.66993 0.67892 0.68894 0.71024 0.73238 0.74252 0.76762 0.77368 0.78295 0.79805 0.81184 0.82178 0.85271 0.85682 0.86620 0.87357 0.88696 0.89042 0.90313 0.92371 0.93252 0.94203 0.95485 0.96763 0.97673 0.97973 0.98730 1.00849 1.01236 1.02713 1.03590 1.04128 1.05335 1.06448 1.08195 1.08989 1.09252 1.10937 1.11808 1.12924 1.13743 1.14017 1.15223 1.16697 1.16968 1.18558 1.19926 1.20434 1.23114 1.23777 1.23965 1.24556 1.25613 1.26620 1.27301 1.27922 1.29618 1.31030 1.31366 1.32714 1.33342 1.33908 1.34652 1.36167 1.39239 1.40224 1.41097 1.41542 1.42695 1.43234 1.44795 1.45698 1.45840 1.48660 1.50272 1.51212 1.51751 1.52358 1.52819 1.54079 1.55276 1.55511 1.56789 1.57069 1.58736 1.60500 1.61933 1.63247 1.64391 1.64556 1.65256 1.66829 1.68751 1.68812 1.71414 1.71679 1.72876 1.73938 1.75854 1.77438 1.78443 1.79570 1.80479 1.84094 1.84713 1.85760 1.87867 1.88168 1.93845 1.95238 1.97748 1.99144 2.01166 2.03679 2.06703 2.10066 2.11202 2.16338 2.18477 2.21410 2.22694 2.26308 2.28730 2.30557 2.32670 2.34185 2.37170 2.37813 2.41783 2.46036 2.46768 2.49592 2.52445 2.53273 2.54762 2.56373 2.59885 2.61208 2.62155 2.63632 2.65878 2.66838 2.67161 2.67915 2.68438 2.69849 2.70137 2.73246 2.73423 2.76182 2.77757 2.78367 2.79835 2.80743 2.82396 2.84761 2.86008 2.87171 2.87897 2.89030 2.90037 2.91133 2.91662 2.94017 2.95873 2.96834 2.98408 2.99369 3.00093 3.00894 3.02124 3.03573 3.05204 3.06437 3.08112 3.10530 3.11285 3.12420 3.13250 3.13700 3.15457 3.16576 3.16803 3.17017 3.18136 3.19347 3.20443 3.21164 3.21923 3.23125 3.23559 3.25695 3.27308 3.28049 3.29308 3.29686 3.31005 3.31638 3.32014 3.33165 3.35031 3.35535 3.36429 3.37698 3.38380 3.39878 3.41164 3.42072 3.42592 3.44490 3.46478 3.48062 3.48216 3.49251 3.49587 3.52208 3.52821 3.53387 3.54230 3.56462 3.57291 3.58223 3.59627 3.60785 3.62126 3.63136 3.64796 3.66432 3.66945 3.69272 3.69895 3.70506 3.72599 3.73043 3.73882 3.74649 3.75300 3.76459 3.76805 3.77969 3.80781 3.81718 3.82661 3.85015 3.87110 3.88110 3.88510 3.89537 3.90018 3.92001 3.93292 3.94124 3.95688 3.96424 3.96801 3.98367 3.99342 4.00259 4.03126 4.03360 4.03992 4.05711 4.06887 4.07627 4.08262 4.09011 4.10406 4.11396 4.12096 4.12656 4.13662 4.13935 4.16182 4.17705 4.18778 4.19138 4.20741 4.20945 4.22312 4.23245 4.24413 4.26391 4.27219 4.28683 4.29569 4.31901 4.32044 4.34068 4.35318 4.35846 4.36801 4.38815 4.39994 4.41361 4.43213 4.44984 4.46893 4.48475 4.48830 4.50180 4.50929 4.53508 4.55198 4.56004 4.56186 4.58015 4.61656 4.63629 4.64691 4.67214 4.69199 4.71032 4.72603 4.73286 4.75246 4.77244 4.79431 4.80287 4.80882 4.81295 4.83625 4.84501 4.87044 4.88114 4.89365 4.90066 4.90545 4.93671 4.96155 4.97300 4.97711 4.98425 4.99973 5.02769 5.06371 5.08414 5.09139 5.10906 5.12164 5.15606 5.16156 5.18806 5.21273 5.22429 5.24815 5.25842 5.28927 5.29395 5.32990 5.35287 5.36148 5.37405 5.41420 5.43632 5.44618 5.46215 5.47427 5.50225 5.51276 5.54080 5.55905 5.57442 5.58100 5.60447 5.61401 5.63116 5.64187 5.67666 5.71098 5.72708 5.74188 5.75367 5.76292 5.79440 5.80106 5.83326 5.88439 5.95432 5.95852 6.00226 6.10847 6.18458 6.57704 6.69928 6.81807 6.92136 7.08350 7.34714 7.50859 22.76060 23.18399 23.29315 23.30590 23.45475 23.49450 23.53148 23.58504 23.87035 44.37852 -19.27624 -10.33634 -10.32512 -10.30474 -10.29054 -10.28933 -10.28390 -10.28096 -10.27772 -10.27725 -1.16349 -0.92801 -0.89734 -0.86049 -0.77579 -0.74653 -0.72787 -0.71497 -0.64450 -0.61170 -0.58883 -0.57225 -0.55214 -0.54878 -0.52319 -0.49954 -0.48949 -0.47206 -0.47117 -0.46859 -0.45048 -0.41757 -0.41179 -0.40382 -0.39985 -0.36588 -0.32178 -0.24331 0.01221 0.10779 0.12035 0.12943 0.13739 0.14542 0.15240 0.16514 0.17198 0.17708 0.18239 0.18757 0.19355 0.19687 0.21076 0.21806 0.22310 0.23348 0.24289 0.25270 0.26852 0.27263 0.28304 0.28644 0.28921 0.29263 0.30225 0.30913 0.33009 0.33587 0.34791 0.35664 0.36969 0.38217 0.39047 0.39573 0.41285 0.42496 0.43613 0.44192 0.45122 0.45389 0.45764 0.46125 0.46381 0.48043 0.48247 0.48693 0.49758 0.50245 0.50367 0.51322 0.51827 0.52153 0.52276 0.53518 0.53703 0.53736 0.54681 0.56336 0.57069 0.57318 0.58311 0.59130 0.60931 0.61838 0.63517 0.64642 0.66428 0.67063 0.67595 0.68850 0.71035 0.73300 0.74171 0.76724 0.77277 0.78258 0.79890 0.81046 0.82058 0.85106 0.85657 0.86527 0.87365 0.88657 0.89260 0.90292 0.92307 0.93302 0.94205 0.95426 0.96707 0.97536 0.97720 0.98783 1.00635 1.01313 1.02469 1.03414 1.03988 1.05525 1.06434 1.08313 1.08947 1.09285 1.10848 1.12051 1.12891 1.13733 1.14024 1.15137 1.16567 1.17022 1.18324 1.20229 1.20401 1.23220 1.23584 1.23930 1.24518 1.25707 1.26609 1.27175 1.28045 1.29641 1.30889 1.31304 1.32645 1.32980 1.33944 1.34679 1.35833 1.39373 1.40192 1.41041 1.41309 1.42526 1.43383 1.44776 1.45745 1.45825 1.48844 1.50391 1.51144 1.51885 1.52490 1.52758 1.53886 1.55264 1.55346 1.56686 1.57123 1.58751 1.60327 1.61921 1.63495 1.64396 1.64814 1.65425 1.67197 1.68527 1.69132 1.71312 1.71589 1.72798 1.73915 1.75682 1.77500 1.78505 1.79489 1.80508 1.84248 1.84708 1.85715 1.87502 1.88038 1.93903 1.95154 1.97651 1.99049 2.01444 2.03889 2.07221 2.10012 2.11227 2.16129 2.18368 2.21530 2.22786 2.26271 2.28659 2.30797 2.32740 2.33892 2.37396 2.37820 2.41730 2.45965 2.46961 2.49154 2.52517 2.53332 2.54286 2.56201 2.59949 2.61036 2.61989 2.63599 2.65742 2.66708 2.67166 2.68065 2.68504 2.69875 2.70118 2.73180 2.73519 2.76015 2.77476 2.78543 2.79878 2.80916 2.82404 2.84729 2.86309 2.87039 2.87963 2.88604 2.89969 2.91327 2.91865 2.94004 2.95863 2.96696 2.98423 2.99321 3.00048 3.01006 3.01917 3.03853 3.05040 3.06701 3.07810 3.10333 3.11195 3.12394 3.13393 3.13581 3.15620 3.16018 3.16577 3.17197 3.18247 3.19037 3.20357 3.21285 3.21857 3.23379 3.23857 3.25839 3.27396 3.28255 3.29141 3.29715 3.30972 3.31484 3.31752 3.33155 3.35167 3.35861 3.37137 3.37485 3.38162 3.39586 3.41227 3.41743 3.42452 3.44501 3.46556 3.47508 3.48103 3.48901 3.49599 3.51998 3.52593 3.53778 3.54281 3.56308 3.57032 3.58107 3.59410 3.60630 3.61881 3.63276 3.64672 3.66230 3.66924 3.69377 3.69847 3.70523 3.72586 3.72841 3.73770 3.74252 3.75125 3.76502 3.77276 3.77707 3.80593 3.81671 3.82551 3.84909 3.87123 3.88081 3.88343 3.89254 3.90130 3.91960 3.93371 3.94046 3.95559 3.96245 3.96691 3.98421 3.99370 4.00083 4.03118 4.03208 4.03987 4.05572 4.06779 4.07443 4.07993 4.08875 4.10105 4.11326 4.12062 4.12634 4.13611 4.13801 4.16093 4.17577 4.18585 4.18897 4.20836 4.20895 4.22303 4.23085 4.24320 4.26191 4.27290 4.28608 4.29391 4.31732 4.32019 4.33981 4.35246 4.35772 4.36748 4.38830 4.39913 4.41018 4.43084 4.44993 4.46582 4.48078 4.48625 4.50199 4.50947 4.53127 4.55036 4.55827 4.56169 4.57869 4.61590 4.63478 4.64500 4.66917 4.68901 4.70774 4.72373 4.73178 4.75221 4.77397 4.79381 4.80274 4.80733 4.81641 4.83580 4.84472 4.86933 4.88206 4.89484 4.89841 4.90630 4.93752 4.96150 4.97066 4.97708 4.98279 4.99861 5.02590 5.06390 5.08354 5.09042 5.10973 5.12126 5.15497 5.16116 5.18582 5.21033 5.22320 5.24826 5.25749 5.28877 5.29555 5.32859 5.35348 5.36179 5.37401 5.41194 5.43823 5.44705 5.45905 5.47233 5.50392 5.51458 5.53907 5.55740 5.57394 5.58222 5.60696 5.61301 5.63056 5.64229 5.67455 5.71201 5.72519 5.73937 5.75568 5.76304 5.79329 5.79892 5.83128 5.88262 5.95341 5.95769 6.00697 6.11443 6.18932 6.57975 6.69970 6.82570 6.92878 7.09128 7.34813 7.51059 22.75143 23.19183 23.29436 23.30306 23.45466 23.49664 23.52976 23.58174 23.87105 44.38052 1-A. -0.2262 0.9463 0.1709 0.9879 -60.4902 -61.6919 -62.0991 4.3914 0.9463 1.6094 0.9368 -0.2648 -0.6720 4.3914 0.9463 1.6094 31.6352 -4.5539 -0.9540 0.2680 12.6461 1.9350 0.6853 -0.6494 -0.7926 -2.1984 -2242.5857 -391.9905 -163.1558 22.1297 12.8632 0.0057 14.4946 -4.6459 0.7547 -457.8423 -391.9925 -94.4014 1.5424 1.5520 -2.0437 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= 567 566 566 567 567 MxSgAt= 24 MxSgA2= 24. 1 open 1 0 1 -426.196412592454 -426.282693348885 -0.086280756430 -426.327555417851 -0.044862068966 -426.401440242766 -0.073884824915 -426.405519470914 -0.004079228148 -426.407358803344 -0.001839332430 -426.407947027263 -0.000588223919 -426.408135725412 -0.000188698149 -426.408168276112 -0.000032550700 -426.408131997311 0.000036278801 -426.408135360389 -0.000003363078 -426.408135903168 -0.000000542779 -426.408136183089 -0.000000279921 -426.408136509520 -0.000000326431 -426.408136541752 -0.000000032231 -426.408136547514 -0.000000005762 -426.408136548771 -0.000000001257 -426.408136549462 -0.000000000691 -426.408136549576 -0.000000000114 -426.408136549614 -0.000000000038 -426.408136549621 -0.000000000007 -426.408136550 21 0.8482 4.239810798780e+02 -2.027331179100e+03 6.589777886395e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423817578 LenY= 64423492108 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. 0.8482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H H H H H H H C C C H C H C H H H H O 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 -0.05481 -0.17508 0.02029 -0.06370 -0.02381 -0.01929 0.00471 0.00554 -0.00319 -0.00044 0.00099 -0.00028 -0.32516 0.01904 0.03898 -0.00873 -0.03293 -0.01141 0.01818 -0.00019 0.01010 0.00231 0.00231 0.01525 -30.80778 -98.41271 11.40681 -35.80425 -53.21676 -43.10424 10.52657 12.37773 -7.12357 -0.98379 2.21104 -0.62129 -182.77371 10.70352 21.91052 -19.50481 -18.51244 -25.50592 10.21694 -0.42216 22.57625 5.15510 5.16793 -4.62133 -10.99298 -35.11610 4.07023 -12.77585 -18.98906 -15.38067 3.75614 4.41668 -2.54187 -0.35104 0.78896 -0.22169 -65.21820 3.81928 7.81822 -6.95980 -6.60570 -9.10114 3.64566 -0.15064 8.05577 1.83947 1.84404 -1.64901 -10.27637 -32.82695 3.80490 -11.94301 -17.75120 -14.37803 3.51128 4.12876 -2.37617 -0.32816 0.73752 -0.20724 -60.96675 3.57031 7.30856 -6.50610 -6.17509 -8.50786 3.40801 -0.14082 7.53063 1.71955 1.72383 -1.54151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.158590 -0.574905 0.003355 0.006119 -0.000036 -0.005358 -0.003912 0.000301 0.002779 0.003658 0.003077 0.008394 -0.387082 -0.283173 -0.130977 -0.027833 -0.026534 -0.010363 -0.002147 0.004310 0.000852 -0.001360 0.003214 -0.346368 -0.073546 0.289783 -0.004538 0.009254 0.002856 0.000833 0.035333 -0.009252 -0.002071 -0.008408 0.003073 -0.008021 0.332546 -0.158014 -0.239929 0.019510 0.014777 -0.005386 0.014432 -0.001161 0.000607 -0.000205 -0.000593 -0.109240 -0.085044 0.285122 0.001183 -0.015372 -0.002820 0.004525 -0.031420 0.008951 -0.000707 0.004750 -0.006150 -0.000373 0.054536 0.441187 0.370905 0.008323 0.011756 0.015749 -0.012286 -0.003149 -0.001459 0.001565 -0.002621 0.455608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.062461 0.049305 0.006787 -0.007508 -0.001666 0.001689 -0.000335 -0.008806 0.002130 0.002253 -0.001013 -0.000344 -0.137530 0.035156 -0.170385 0.024803 -0.005446 -0.036902 -0.015894 0.003028 -0.000437 -0.001476 0.002747 0.063649 -0.042510 -0.083434 -0.005313 0.016038 -0.001980 -0.000137 0.016283 -0.011478 -0.002341 -0.000584 0.002536 0.002824 0.074212 -0.024586 0.347516 0.011895 0.013465 -0.007075 0.001497 -0.000152 -0.004046 0.003896 -0.000814 -0.016774 -0.007268 0.003209 0.004970 0.032232 -0.001769 -0.000978 0.007545 -0.034456 0.005184 0.000641 0.002325 0.002699 0.120185 -0.341620 -0.276364 0.006404 0.002665 0.013275 0.007517 -0.002477 -0.000918 -0.000311 -0.000746 -0.267464 0.2635 -0.5083 0.8199 -0.1152 0.8273 0.5499 0.9578 0.2393 -0.1594 -0.0942 -0.0871 0.1813 -12.641 -11.684 24.325 -4.51 -4.169 8.68 -4.216 -3.898 8.114 1 C 13 0.9938 -0.0563 0.0954 -0.0179 0.7685 0.6396 -0.1094 -0.6374 0.7627 -0.5857 0.2913 0.2944 -78.597 39.091 39.506 -28.045 13.949 14.097 -26.217 13.039 13.178 2 C 13 -0.4843 0.7388 -0.4687 0.1935 0.6129 0.7661 0.8533 0.2803 -0.4397 -0.0121 0.0038 0.0083 -1.629 0.512 1.117 -0.581 0.183 0.399 -0.543 0.171 0.373 3 C 13 -0.3315 -0.5244 0.7843 0.9337 -0.3014 0.1931 0.1351 0.7963 0.5895 -0.0437 0.0119 0.0318 -5.864 1.591 4.273 -2.093 0.568 1.525 -1.956 0.531 1.425 4 C 13 0.4709 0.3023 0.8288 0.8174 0.204 -0.5388 -0.3319 0.9311 -0.151 -0.0046 9.0E-4 0.0037 -2.449 0.456 1.994 -0.874 0.163 0.711 -0.817 0.152 0.665 5 H 1 0.9685 -0.2486 -0.0107 0.2423 0.9326 0.2674 -0.0565 -0.2616 0.9635 -0.0058 0.001 0.0048 -3.089 0.529 2.56 -1.102 0.189 0.914 -1.03 0.176 0.854 6 H 1 -0.4137 -0.093 0.9057 0.9095 -0.0865 0.4066 0.0405 0.9919 0.1204 -0.0396 0.0034 0.0362 -21.146 1.813 19.333 -7.546 0.647 6.899 -7.054 0.605 6.449 7 H 1 0.3248 0.7395 0.5896 0.9391 -0.3262 -0.1081 -0.1124 -0.5888 0.8004 -0.0406 0.0047 0.0359 -21.657 2.498 19.159 -7.728 0.891 6.836 -7.224 0.833 6.391 8 H 1 -0.2909 0.7133 -0.6376 0.7252 0.5991 0.3393 -0.6241 0.3637 0.6916 -0.0076 0.0034 0.0041 -4.041 1.837 2.204 -1.442 0.656 0.786 -1.348 0.613 0.735 9 H 1 -0.1794 0.9823 -0.054 0.881 0.1848 0.4355 -0.4377 -0.0306 0.8986 -0.0089 0.0038 0.005 -4.724 2.05 2.675 -1.686 0.731 0.954 -1.576 0.684 0.892 10 H 1 -0.25 -0.2328 0.9398 0.6159 0.7107 0.3399 0.7471 -0.6638 0.0343 -0.0074 0.0033 0.0041 -3.949 1.765 2.184 -1.409 0.63 0.779 -1.317 0.589 0.728 11 H 1 0.0708 0.9447 -0.3202 -0.281 0.3269 0.9023 0.9571 0.0261 0.2886 -0.009 -3.0E-4 0.0092 -4.781 -0.146 4.928 -1.706 -0.052 1.758 -1.595 -0.049 1.644 12 H 1 0.9591 0.2036 -0.1968 0.2476 -0.2662 0.9316 -0.1373 0.9422 0.3057 -0.4315 0.0399 0.3916 -57.904 5.357 52.547 -20.661 1.911 18.75 -19.315 1.787 17.528 13 C 13 -0.479 0.8073 0.3447 0.8768 0.4212 0.2318 -0.0419 -0.4133 0.9097 -0.3247 -0.2728 0.5975 -43.576 -36.605 80.181 -15.549 -13.061 28.611 -14.536 -12.21 26.746 14 C 13 0.4879 0.8677 0.0953 0.7558 -0.3654 -0.5433 0.4366 -0.3371 0.8341 -0.3661 -0.2984 0.6645 -49.127 -40.044 89.17 -17.53 -14.289 31.818 -16.387 -13.357 29.744 15 C 13 0.915 -0.3625 -0.1773 0.0073 -0.4244 0.9054 0.4035 0.8298 0.3857 -0.04 0.0054 0.0345 -21.323 2.89 18.432 -7.608 1.031 6.577 -7.113 0.964 6.148 16 H 1 0.9448 0.1284 -0.3015 -0.2827 0.7847 -0.5517 0.1658 0.6065 0.7776 -0.0316 0.0149 0.0167 -4.237 1.995 2.242 -1.512 0.712 0.8 -1.413 0.665 0.748 17 C 13 0.7198 0.6909 -0.067 0.4164 -0.3526 0.838 -0.5553 0.6311 0.5415 -0.0451 0.0066 0.0385 -24.075 3.547 20.528 -8.591 1.266 7.325 -8.031 1.183 6.848 18 H 1 -0.5115 -0.4282 0.745 0.7033 0.2896 0.6492 -0.4938 0.856 0.153 -0.0176 -0.0073 0.0249 -2.366 -0.981 3.347 -0.844 -0.35 1.194 -0.789 -0.327 1.116 19 C 13 -0.1865 0.6193 0.7627 -0.4153 0.6538 -0.6325 0.8904 0.4347 -0.1353 -0.0051 -7.0E-4 0.0058 -2.734 -0.367 3.101 -0.975 -0.131 1.106 -0.912 -0.122 1.034 20 H 1 0.5884 0.1847 0.7872 -0.1624 0.9807 -0.1086 0.7921 0.0639 -0.6071 -0.0047 8.0E-4 0.0039 -2.507 0.417 2.09 -0.895 0.149 0.746 -0.836 0.139 0.697 21 H 1 0.8134 0.2517 -0.5244 -0.0757 0.9397 0.3335 0.5768 -0.2316 0.7834 -0.0043 -2.0E-4 0.0045 -2.31 -0.105 2.414 -0.824 -0.037 0.861 -0.77 -0.035 0.805 22 H 1 -0.0296 0.3436 0.9387 -0.4849 0.8163 -0.314 0.8741 0.4644 -0.1424 -0.0029 -0.0019 0.0048 -1.53 -1.034 2.564 -0.546 -0.369 0.915 -0.51 -0.345 0.855 23 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 C C C C H H H H H H H H C C C H C H C H H H H O 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 -0.05481 -0.17508 0.02029 -0.06370 -0.02381 -0.01929 0.00471 0.00554 -0.00319 -0.00044 0.00099 -0.00028 -0.32516 0.01904 0.03898 -0.00873 -0.03293 -0.01141 0.01818 -0.00019 0.01010 0.00231 0.00231 0.01525 -30.80778 -98.41271 11.40681 -35.80425 -53.21676 -43.10424 10.52657 12.37773 -7.12357 -0.98379 2.21104 -0.62129 -182.77371 10.70352 21.91052 -19.50481 -18.51244 -25.50592 10.21694 -0.42216 22.57625 5.15510 5.16793 -4.62133 -10.99298 -35.11610 4.07023 -12.77585 -18.98906 -15.38067 3.75614 4.41668 -2.54187 -0.35104 0.78896 -0.22169 -65.21820 3.81928 7.81822 -6.95980 -6.60570 -9.10114 3.64566 -0.15064 8.05577 1.83947 1.84404 -1.64901 -10.27637 -32.82695 3.80490 -11.94301 -17.75120 -14.37803 3.51128 4.12876 -2.37617 -0.32816 0.73752 -0.20724 -60.96675 3.57031 7.30856 -6.50610 -6.17509 -8.50786 3.40801 -0.14082 7.53063 1.71955 1.72383 -1.54151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.158590 -0.574905 0.003355 0.006119 -0.000036 -0.005358 -0.003912 0.000301 0.002779 0.003658 0.003077 0.008394 -0.387082 -0.283173 -0.130977 -0.027833 -0.026534 -0.010363 -0.002147 0.004310 0.000852 -0.001360 0.003214 -0.346368 -0.073546 0.289783 -0.004538 0.009254 0.002856 0.000833 0.035333 -0.009252 -0.002071 -0.008408 0.003073 -0.008021 0.332546 -0.158014 -0.239929 0.019510 0.014777 -0.005386 0.014432 -0.001161 0.000607 -0.000205 -0.000593 -0.109240 -0.085044 0.285122 0.001183 -0.015372 -0.002820 0.004525 -0.031420 0.008951 -0.000707 0.004750 -0.006150 -0.000373 0.054536 0.441187 0.370905 0.008323 0.011756 0.015749 -0.012286 -0.003149 -0.001459 0.001565 -0.002621 0.455608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.062461 0.049305 0.006787 -0.007508 -0.001666 0.001689 -0.000335 -0.008806 0.002130 0.002253 -0.001013 -0.000344 -0.137530 0.035156 -0.170385 0.024803 -0.005446 -0.036902 -0.015894 0.003028 -0.000437 -0.001476 0.002747 0.063649 -0.042510 -0.083434 -0.005313 0.016038 -0.001980 -0.000137 0.016283 -0.011478 -0.002341 -0.000584 0.002536 0.002824 0.074212 -0.024586 0.347516 0.011895 0.013465 -0.007075 0.001497 -0.000152 -0.004046 0.003896 -0.000814 -0.016774 -0.007268 0.003209 0.004970 0.032232 -0.001769 -0.000978 0.007545 -0.034456 0.005184 0.000641 0.002325 0.002699 0.120185 -0.341620 -0.276364 0.006404 0.002665 0.013275 0.007517 -0.002477 -0.000918 -0.000311 -0.000746 -0.267464 0.2635 -0.5083 0.8199 -0.1152 0.8273 0.5499 0.9578 0.2393 -0.1594 -0.0942 -0.0871 0.1813 -12.641 -11.684 24.325 -4.51 -4.169 8.68 -4.216 -3.898 8.114 1 C 13 0.9938 -0.0563 0.0954 -0.0179 0.7685 0.6396 -0.1094 -0.6374 0.7627 -0.5857 0.2913 0.2944 -78.597 39.091 39.506 -28.045 13.949 14.097 -26.217 13.039 13.178 2 C 13 -0.4843 0.7388 -0.4687 0.1935 0.6129 0.7661 0.8533 0.2803 -0.4397 -0.0121 0.0038 0.0083 -1.629 0.512 1.117 -0.581 0.183 0.399 -0.543 0.171 0.373 3 C 13 -0.3315 -0.5244 0.7843 0.9337 -0.3014 0.1931 0.1351 0.7963 0.5895 -0.0437 0.0119 0.0318 -5.864 1.591 4.273 -2.093 0.568 1.525 -1.956 0.531 1.425 4 C 13 0.4709 0.3023 0.8288 0.8174 0.204 -0.5388 -0.3319 0.9311 -0.151 -0.0046 9.0E-4 0.0037 -2.449 0.456 1.994 -0.874 0.163 0.711 -0.817 0.152 0.665 5 H 1 0.9685 -0.2486 -0.0107 0.2423 0.9326 0.2674 -0.0565 -0.2616 0.9635 -0.0058 0.001 0.0048 -3.089 0.529 2.56 -1.102 0.189 0.914 -1.03 0.176 0.854 6 H 1 -0.4137 -0.093 0.9057 0.9095 -0.0865 0.4066 0.0405 0.9919 0.1204 -0.0396 0.0034 0.0362 -21.146 1.813 19.333 -7.546 0.647 6.899 -7.054 0.605 6.449 7 H 1 0.3248 0.7395 0.5896 0.9391 -0.3262 -0.1081 -0.1124 -0.5888 0.8004 -0.0406 0.0047 0.0359 -21.657 2.498 19.159 -7.728 0.891 6.836 -7.224 0.833 6.391 8 H 1 -0.2909 0.7133 -0.6376 0.7252 0.5991 0.3393 -0.6241 0.3637 0.6916 -0.0076 0.0034 0.0041 -4.041 1.837 2.204 -1.442 0.656 0.786 -1.348 0.613 0.735 9 H 1 -0.1794 0.9823 -0.054 0.881 0.1848 0.4355 -0.4377 -0.0306 0.8986 -0.0089 0.0038 0.005 -4.724 2.05 2.675 -1.686 0.731 0.954 -1.576 0.684 0.892 10 H 1 -0.25 -0.2328 0.9398 0.6159 0.7107 0.3399 0.7471 -0.6638 0.0343 -0.0074 0.0033 0.0041 -3.949 1.765 2.184 -1.409 0.63 0.779 -1.317 0.589 0.728 11 H 1 0.0708 0.9447 -0.3202 -0.281 0.3269 0.9023 0.9571 0.0261 0.2886 -0.009 -3.0E-4 0.0092 -4.781 -0.146 4.928 -1.706 -0.052 1.758 -1.595 -0.049 1.644 12 H 1 0.9591 0.2036 -0.1968 0.2476 -0.2662 0.9316 -0.1373 0.9422 0.3057 -0.4315 0.0399 0.3916 -57.904 5.357 52.547 -20.661 1.911 18.75 -19.315 1.787 17.528 13 C 13 -0.479 0.8073 0.3447 0.8768 0.4212 0.2318 -0.0419 -0.4133 0.9097 -0.3247 -0.2728 0.5975 -43.576 -36.605 80.181 -15.549 -13.061 28.611 -14.536 -12.21 26.746 14 C 13 0.4879 0.8677 0.0953 0.7558 -0.3654 -0.5433 0.4366 -0.3371 0.8341 -0.3661 -0.2984 0.6645 -49.127 -40.044 89.17 -17.53 -14.289 31.818 -16.387 -13.357 29.744 15 C 13 0.915 -0.3625 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-426.4081365 S2=0.848242 S2-1=0. 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