Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 34 34 447 (5D, 7F) def2TZVPP 57 C1[X(C8H12O)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 112.085 0 1 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9009,-.572,.0375;-2.5703,.7671,.0151;-3.6762,-.177,-.1418;-1.7604,-1.119,-.8973;-2.2896,1.3892,-.8426;-2.5118,1.3185,.9597;-1.9109,-1.1549,.9579;-4.0643,-.4109,-1.1343;-4.2881,-.4605,.7163;.0576,-.2306,.0975;.5142,1.0295,.2837;.8504,-1.3214,-.0692;1.9433,1.301,-.1389;-.0275,1.81,.8244;.5622,-2.2149,-.6306;2.4123,1.8861,.6814;2.0063,1.922,-1.0491;2.2812,-1.0283,.295;2.3999,-.887,1.388;2.9671,-1.8233,-.0272;2.6886,.1419,-.4026; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_785_B-TS-cyclohexadiene-O-2-fo_tight_redo_stableSP/Gau-105359.inp" -scrdir="/fast/scratch/foo/job_785_B-TS-cyclohexadiene-O-2-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 12 12 12 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 504 A 447 A 663 504 432.9289355920 21 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 -0.0115484175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.901,-.572,.0375;-2.5703,.767,.0151;-3.6762,-.177,-.1418;-1.7604,-1.119,-.8973;-2.2895,1.3892,-.8426;-2.5118,1.3185,.9597;-1.9109,-1.1549,.9579;-4.0643,-.4109,-1.1343;-4.2881,-.4604,.7163;.0576,-.2306,.0975;.5142,1.0295,.2837;.8504,-1.3214,-.0692;1.9433,1.3009,-.1389;-.0275,1.81,.8244;.5622,-2.2149,-.6305;2.4123,1.8861,.6814;2.0063,1.922,-1.0491;2.2812,-1.0283,.295;2.3999,-.887,1.388;2.9671,-1.8233,-.0272;2.6886,.1419,-.4026; 0.000000 1.497202 0.000000 1.827448 1.462408 0.000000 1.092143 2.246225 2.264572 0.000000 2.184478 1.096184 2.206082 2.563972 0.000000 2.190315 1.095292 2.192074 3.155013 1.817296 0.000000 1.089511 2.240029 2.298247 1.861629 3.139725 2.545382 0.000000 2.465548 2.222742 1.091062 2.421821 2.544654 3.128177 3.093184 0.000000 2.484286 2.224666 1.091397 3.070273 3.137787 2.525652 2.488340 1.864734 0.000000 1.989039 2.812186 3.741858 2.254826 3.002831 3.121727 2.338734 4.305820 4.395588 0.000000 2.908356 3.107343 4.381327 3.344345 3.042876 3.114094 3.332789 5.004813 5.046732 1.353137 0.000000 2.853536 4.008723 4.669515 2.746432 4.219559 4.396799 2.950746 5.110472 5.268950 1.358688 2.400889 0.000000 4.279844 4.547680 5.810532 4.488705 4.291830 4.588577 4.699852 6.325499 6.531749 2.440712 1.514713 2.841843 0.000000 3.131001 2.865122 4.265514 3.813968 2.841312 2.536135 3.515102 5.006484 4.829040 2.167883 1.093184 3.372668 2.251861 0.000000 3.035204 4.372817 4.728182 2.581993 4.600748 4.946022 3.124537 4.991204 5.330798 2.173026 3.371070 1.093837 3.809213 4.320233 0.000000 5.006118 5.150049 6.481009 5.379075 4.967585 4.964565 5.292869 7.107686 7.099514 3.219605 2.120064 3.645732 1.111406 2.445154 4.686400 0.000000 4.761048 4.838641 6.125334 4.843425 4.333723 4.981304 5.370291 6.504002 6.957922 3.121826 2.190719 3.579966 1.103744 2.767515 4.401612 1.777848 0.000000 4.214886 5.180673 6.033756 4.214834 5.294397 5.377982 4.246084 6.533722 6.607273 2.370585 2.712370 1.505323 2.393283 3.696805 2.284689 2.942840 3.253666 0.000000 4.518864 5.415137 6.305755 4.752294 5.669880 5.401170 4.340415 6.955111 6.735124 2.753579 2.906594 2.170944 2.706854 3.672013 3.035583 2.861815 3.739655 1.108432 0.000000 5.026716 6.113500 6.845180 4.858241 6.214297 6.392457 5.021128 7.256755 7.419433 3.319212 3.775145 2.175839 3.289624 4.784740 2.510158 3.817046 3.999306 1.098313 1.789185 0.000000 4.665571 5.312434 6.378104 4.650630 5.150877 5.503181 4.968718 6.814869 7.091505 2.703876 2.446800 2.373123 1.403039 3.415473 3.182449 2.072150 2.012982 1.421985 2.085310 2.020032 0.000000 C8H12O 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 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;18;21;4;5;6;7;8;9;14;15;16;17;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.901,-.572,.0375;-2.5703,.767,.0151;-3.6762,-.177,-.1418;-1.7604,-1.119,-.8973;-2.2895,1.3892,-.8426;-2.5118,1.3185,.9597;-1.9109,-1.1549,.9579;-4.0643,-.4109,-1.1343;-4.2881,-.4604,.7163;.0576,-.2306,.0975;.5142,1.0295,.2837;.8504,-1.3214,-.0692;1.9433,1.3009,-.1389;-.0275,1.81,.8244;.5622,-2.2149,-.6305;2.4123,1.8861,.6814;2.0063,1.922,-1.0491;2.2812,-1.0283,.295;2.3999,-.887,1.388;2.9671,-1.8233,-.0272;2.6886,.1419,-.4026; 4.1969074 0.8239721 0.7181691 -19.24459 -10.33018 -10.32739 -10.31764 -10.30661 -10.30411 -10.29456 -10.27676 -10.27355 -1.13309 -0.94680 -0.89498 -0.84987 -0.74407 -0.72082 -0.70694 -0.69733 -0.59491 -0.59170 -0.57308 -0.55888 -0.54467 -0.53450 -0.49435 -0.48472 -0.47592 -0.45886 -0.45228 -0.44131 -0.41200 -0.37558 -0.34466 -0.33248 -0.23996 -0.00531 0.10959 0.12296 0.12783 0.13507 0.13925 0.15536 0.16725 0.17068 0.18038 0.18734 0.19369 0.21119 0.21507 0.22248 0.22886 0.24127 0.25455 0.26721 0.26738 0.27908 0.28899 0.30267 0.30812 0.31180 0.33791 0.34193 0.34796 0.35149 0.35741 0.37800 0.39566 0.40245 0.40770 0.42318 0.43209 0.44703 0.45107 0.45801 0.46933 0.47155 0.48491 0.48565 0.48989 0.49595 0.50657 0.51633 0.52179 0.52799 0.53377 0.54005 0.54761 0.55323 0.56819 0.57180 0.57700 0.58652 0.59048 0.61664 0.62677 0.65084 0.65090 0.67952 0.69396 0.70981 0.72061 0.73200 0.74868 0.76836 0.77477 0.79404 0.81315 0.81950 0.84739 0.86821 0.87742 0.88519 0.89992 0.91734 0.94187 0.95929 0.96958 0.97463 0.98514 0.99636 1.00684 1.01265 1.03334 1.04231 1.04964 1.05655 1.06153 1.07340 1.07945 1.09312 1.10414 1.12708 1.13347 1.13637 1.15378 1.15615 1.17775 1.18393 1.18769 1.19892 1.21265 1.22354 1.23028 1.25513 1.26234 1.26950 1.28298 1.29062 1.31629 1.31726 1.34060 1.35715 1.37395 1.39144 1.41051 1.41091 1.42911 1.43404 1.43779 1.45783 1.46125 1.46766 1.48722 1.49026 1.51008 1.51222 1.51812 1.52182 1.53194 1.55693 1.56074 1.56850 1.57962 1.58224 1.60048 1.61324 1.62097 1.64729 1.65577 1.66274 1.68058 1.69646 1.70802 1.72752 1.76150 1.77463 1.78971 1.82683 1.84173 1.85035 1.88146 1.93009 1.93688 1.96402 2.00426 2.02111 2.03122 2.06333 2.08715 2.09654 2.14489 2.17565 2.21791 2.22244 2.23077 2.26263 2.30897 2.33431 2.36710 2.38705 2.41699 2.42659 2.46998 2.48557 2.51192 2.52705 2.54445 2.56908 2.57237 2.63125 2.63736 2.65673 2.66814 2.68065 2.69990 2.73265 2.74310 2.76631 2.78114 2.79138 2.80353 2.80608 2.82096 2.83021 2.84460 2.85114 2.85931 2.89517 2.90010 2.92201 2.92813 2.94422 2.95477 2.95996 2.99014 3.00062 3.01694 3.04214 3.04648 3.05246 3.05861 3.07453 3.08209 3.09069 3.10134 3.10862 3.11736 3.12635 3.13885 3.16080 3.16454 3.18184 3.18884 3.19364 3.22613 3.23025 3.24220 3.25332 3.25904 3.26377 3.28167 3.28711 3.31364 3.32007 3.32671 3.34014 3.36364 3.37424 3.39137 3.40052 3.41919 3.42423 3.43720 3.46109 3.46930 3.48341 3.49070 3.51048 3.52111 3.52931 3.54855 3.56191 3.57891 3.59992 3.60458 3.62334 3.63042 3.65702 3.66662 3.67370 3.69715 3.70239 3.70923 3.72749 3.73228 3.74463 3.75784 3.77441 3.78680 3.79461 3.80288 3.81400 3.84151 3.84936 3.86941 3.87444 3.89580 3.90519 3.92174 3.93685 3.94969 3.96890 3.96927 3.98966 3.99345 4.00927 4.02240 4.03029 4.03167 4.04061 4.06524 4.07957 4.09021 4.10027 4.10865 4.12698 4.13353 4.16380 4.17068 4.19439 4.20141 4.20860 4.24059 4.24551 4.25015 4.26192 4.27408 4.28523 4.29246 4.31113 4.31824 4.33114 4.33981 4.35105 4.36367 4.38624 4.40046 4.41037 4.44166 4.44907 4.48854 4.49574 4.50917 4.54142 4.56421 4.57533 4.60426 4.62360 4.63241 4.65821 4.66763 4.68211 4.70256 4.72267 4.74814 4.77594 4.78820 4.80053 4.81873 4.84067 4.84625 4.84778 4.88439 4.90433 4.93498 4.96478 4.97781 4.97993 5.00782 5.03029 5.05399 5.05958 5.12989 5.13643 5.14031 5.17262 5.18085 5.19322 5.22686 5.23284 5.24832 5.26993 5.30366 5.35730 5.38828 5.41279 5.41623 5.44673 5.46727 5.47657 5.48053 5.49567 5.52629 5.54770 5.57277 5.58917 5.60085 5.62341 5.65125 5.67428 5.70119 5.70632 5.72149 5.73168 5.75675 5.77674 5.88380 5.90415 6.04770 6.10087 6.16751 6.19679 6.44856 6.51282 6.84585 6.95602 7.16719 7.40189 7.51790 22.58093 23.17135 23.25194 23.40043 23.42618 23.43855 23.61484 23.80034 44.42984 -19.24561 -10.32955 -10.32682 -10.31876 -10.30385 -10.30118 -10.28727 -10.28132 -10.27856 -1.13537 -0.94032 -0.89564 -0.85497 -0.74073 -0.72680 -0.70299 -0.69296 -0.59615 -0.59150 -0.56863 -0.56084 -0.54671 -0.53192 -0.49556 -0.48538 -0.47594 -0.45778 -0.45056 -0.44010 -0.40814 -0.36814 -0.35081 -0.33552 -0.25131 0.00838 0.11026 0.11681 0.12730 0.13566 0.13965 0.15538 0.16788 0.17179 0.18033 0.18889 0.19802 0.21119 0.21705 0.22211 0.22934 0.24091 0.25543 0.26586 0.26772 0.27776 0.29061 0.30425 0.30800 0.31503 0.33658 0.34291 0.34838 0.35157 0.36398 0.37726 0.39634 0.40102 0.40744 0.42354 0.43058 0.44639 0.45050 0.45649 0.46921 0.47123 0.48461 0.48750 0.49184 0.49576 0.50650 0.51606 0.52166 0.52713 0.53477 0.53965 0.54961 0.55573 0.56772 0.57260 0.57712 0.58689 0.59202 0.61649 0.62794 0.65075 0.65201 0.68032 0.69412 0.71089 0.72240 0.73181 0.74891 0.76809 0.77520 0.79355 0.81304 0.82006 0.84679 0.86895 0.87797 0.88448 0.89974 0.91734 0.94326 0.96018 0.96972 0.97364 0.98600 0.99746 1.00681 1.01329 1.03414 1.04159 1.04866 1.05873 1.06111 1.07250 1.08003 1.09253 1.10471 1.12788 1.13530 1.13752 1.15050 1.15675 1.17725 1.18402 1.18838 1.19960 1.21319 1.22412 1.23204 1.25400 1.26297 1.27267 1.28218 1.28960 1.31680 1.31768 1.34135 1.35620 1.37375 1.39365 1.40946 1.41158 1.42936 1.43377 1.43834 1.45380 1.46157 1.46976 1.48868 1.48930 1.50923 1.51211 1.51694 1.52145 1.53048 1.55816 1.56220 1.56960 1.57905 1.58370 1.60107 1.61180 1.62371 1.64870 1.65403 1.66229 1.68127 1.69705 1.70944 1.73172 1.75867 1.77489 1.78947 1.82473 1.83748 1.85237 1.88029 1.92962 1.93775 1.96136 2.00456 2.01993 2.03307 2.06185 2.08236 2.09454 2.14523 2.17414 2.21939 2.22570 2.23312 2.26187 2.30821 2.33643 2.36750 2.38605 2.41464 2.42992 2.47164 2.48346 2.51426 2.52814 2.54517 2.56967 2.57320 2.62905 2.63629 2.66133 2.66715 2.67962 2.70046 2.73451 2.74197 2.76874 2.77901 2.79001 2.80157 2.80644 2.81847 2.83081 2.84449 2.85152 2.85908 2.89507 2.90132 2.92299 2.92830 2.94443 2.95329 2.96017 2.98843 3.00103 3.01841 3.04380 3.04873 3.05156 3.06518 3.07595 3.08134 3.08927 3.10105 3.10925 3.11975 3.12726 3.13552 3.16218 3.16774 3.18213 3.18746 3.19409 3.22472 3.22964 3.24160 3.25065 3.26092 3.26512 3.28268 3.28540 3.31611 3.32152 3.32695 3.34411 3.36173 3.37572 3.39278 3.39898 3.42098 3.42324 3.43666 3.46272 3.47242 3.48012 3.49284 3.51096 3.52150 3.52996 3.55125 3.55908 3.58039 3.60364 3.60573 3.62486 3.63262 3.65671 3.66722 3.67372 3.69669 3.70116 3.70942 3.72665 3.73270 3.74637 3.75988 3.77426 3.78839 3.79577 3.80122 3.81238 3.84361 3.85116 3.87016 3.87537 3.89575 3.90568 3.92131 3.93790 3.94990 3.96757 3.96987 3.98894 3.99475 4.00982 4.02217 4.03096 4.03229 4.04194 4.06392 4.08033 4.09098 4.10336 4.10894 4.12942 4.13316 4.16365 4.17121 4.19425 4.20118 4.20813 4.24219 4.24513 4.25168 4.26181 4.27425 4.28454 4.29163 4.31273 4.31872 4.33225 4.34120 4.35067 4.36710 4.38753 4.40124 4.41119 4.43943 4.44892 4.48869 4.49615 4.51069 4.53944 4.56435 4.57529 4.60575 4.62445 4.63418 4.65882 4.66960 4.68367 4.70312 4.72233 4.74777 4.77403 4.78619 4.80119 4.81986 4.84358 4.84464 4.84882 4.88421 4.90270 4.93473 4.96685 4.97914 4.98148 5.00769 5.03049 5.05449 5.05981 5.13008 5.13497 5.13780 5.17513 5.18462 5.19358 5.22715 5.23361 5.24824 5.27024 5.30344 5.35603 5.38689 5.41341 5.41736 5.44606 5.46659 5.47540 5.48311 5.49438 5.52824 5.54591 5.57372 5.59058 5.60017 5.62506 5.64981 5.67372 5.70258 5.70712 5.72076 5.73204 5.75622 5.77635 5.88344 5.90452 6.04604 6.10378 6.16643 6.19579 6.44720 6.51190 6.84329 6.95309 7.16493 7.40024 7.51629 22.58558 23.16425 23.25267 23.40075 23.43227 23.43845 23.61609 23.79962 44.42888 1-A. -2.2077 0.1078 0.6225 2.2963 -57.7775 -52.3737 -55.1910 -0.1936 1.9374 1.0838 -2.6634 2.7404 -0.0770 -0.1936 1.9374 1.0838 -9.5945 3.1523 -2.1311 12.1921 -6.5827 7.8895 -3.1595 1.2228 -2.4311 -0.5782 -1758.8166 -372.5577 -113.5268 6.0664 8.9452 -3.9403 7.4341 -1.5720 -1.2589 -335.2758 -283.7323 -77.8062 1.2429 -6.5416 4.3434 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= 502 502 502 502 502 MxSgAt= 21 MxSgA2= 21. 1 open 1 0 1 -386.930307255219 -387.001995920653 -0.071688665434 -387.054479168374 -0.052483247721 -387.094869964733 -0.040390796360 -387.098073811059 -0.003203846326 -387.099381744620 -0.001307933561 -387.099741610485 -0.000359865865 -387.099879727453 -0.000138116968 -387.099982125325 -0.000102397872 -387.100040777859 -0.000058652533 -387.100078167953 -0.000037390094 -387.100089486728 -0.000011318775 -387.100094307507 -0.000004820779 -387.100096826668 -0.000002519161 -387.100097118165 -0.000000291498 -387.100097245126 -0.000000126960 -387.100097467630 -0.000000222505 -387.100097591478 -0.000000123848 -387.100097652963 -0.000000061485 -387.100097686836 -0.000000033873 -387.100097707310 -0.000000020473 -387.100097712585 -0.000000005276 -387.100097713098 -0.000000000513 -387.100097713201 -0.000000000103 -387.100097713206 -0.000000000005 -387.100097713 25 0.4994 3.849229439922e+02 -1.766247408161e+03 5.613069792813e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423964210 LenY= 64423709690 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. 0.4994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H H H C C C C H H H H C H H O 13 13 13 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.09099 0.00065 0.06187 0.01006 0.00124 0.00127 0.00800 -0.00512 -0.00467 0.21784 -0.02649 -0.03949 0.02536 0.00907 0.00834 -0.01070 -0.00772 0.01843 -0.00356 -0.00001 -0.01734 51.14712 0.36753 34.77686 22.47963 2.77038 2.84099 17.88937 -11.43524 -10.42910 122.44654 -14.88949 -22.19464 14.25450 20.26477 18.65021 -23.92435 -17.26348 10.36173 -7.94908 -0.03205 5.25513 18.25056 0.13114 12.40925 8.02129 0.98854 1.01373 6.38337 -4.08038 -3.72136 43.69197 -5.31294 -7.91960 5.08636 7.23097 6.65486 -8.53680 -6.16004 3.69732 -2.83643 -0.01144 1.87516 17.06084 0.12259 11.60031 7.49840 0.92410 0.94765 5.96725 -3.81438 -3.47877 40.84377 -4.96660 -7.40334 4.75479 6.75960 6.22104 -7.98030 -5.75848 3.45630 -2.65153 -0.01069 1.75292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.160518 0.002730 0.102527 0.002144 -0.003130 -0.003695 0.002110 -0.011523 -0.001242 0.293600 0.072839 0.158283 0.019581 0.006128 0.021655 -0.001841 -0.000286 0.015777 -0.000388 -0.004706 -0.110800 0.082393 0.024823 0.140676 0.004640 0.003792 0.002361 0.003594 -0.011224 -0.009308 -0.275828 0.217615 0.177396 -0.008097 0.003092 -0.010498 -0.000119 -0.001101 -0.006538 -0.001150 0.002664 0.018425 0.078125 -0.027553 -0.243202 -0.006784 -0.000662 0.001333 -0.005704 0.022746 0.010551 -0.017772 -0.290454 -0.335679 -0.011484 -0.009220 -0.011158 0.001961 0.001387 -0.009239 0.001538 0.002042 0.092375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.060355 -0.038410 -0.369899 -0.001970 0.002228 0.001836 -0.002699 -0.011450 -0.006846 0.077195 0.073104 -0.104674 0.004159 0.024767 -0.021483 -0.001671 -0.000598 0.013139 -0.001143 0.001106 -0.098047 -0.027454 -0.002370 0.030133 0.000083 -0.004030 0.004161 0.002325 0.018880 -0.024403 -0.005601 -0.262629 0.220399 -0.013665 0.004208 -0.001468 -0.000815 0.002986 -0.000180 -0.003595 -0.000213 0.002551 -0.006873 0.001209 -0.031743 -0.000084 -0.003352 0.004317 0.000619 0.011641 -0.016104 -0.053668 0.107994 0.205452 -0.004739 -0.010021 -0.012246 -0.000912 0.001493 -0.000685 0.000836 0.001703 -0.000433 0.9676 0.2273 0.1099 -0.1131 0.0012 0.9936 -0.2257 0.9738 -0.0268 -0.1778 0.0812 0.0966 -23.861 10.902 12.959 -8.514 3.89 4.624 -7.959 3.637 4.323 1 C 13 0.4052 0.2732 0.8725 0.6884 0.5368 -0.4878 -0.6016 0.7983 0.0294 -0.0283 -0.0255 0.0538 -3.794 -3.427 7.221 -1.354 -1.223 2.577 -1.266 -1.143 2.409 2 C 13 0.7249 0.6888 0.0038 -0.0436 0.0403 0.9982 -0.6874 0.7238 -0.0592 -0.2488 -0.2458 0.4946 -33.385 -32.984 66.369 -11.913 -11.769 23.682 -11.136 -11.002 22.138 3 C 13 -0.0079 0.006 1.0 0.8761 0.4821 0.0041 -0.4821 0.8761 -0.0091 -0.0068 0.0011 0.0057 -3.62 0.566 3.055 -1.292 0.202 1.09 -1.208 0.189 1.019 4 H 1 0.7965 0.0252 0.6041 -0.4773 0.6397 0.6025 0.3712 0.7682 -0.5215 -0.0061 -0.001 0.0071 -3.263 -0.549 3.812 -1.164 -0.196 1.36 -1.088 -0.183 1.271 5 H 1 0.8476 0.0836 -0.524 -0.3998 0.7499 -0.5271 0.3489 0.6563 0.669 -0.0061 -0.0017 0.0077 -3.247 -0.881 4.129 -1.159 -0.315 1.473 -1.083 -0.294 1.377 6 H 1 -0.2972 -0.1371 0.9449 0.717 0.6214 0.3157 -0.6305 0.7714 -0.0864 -0.0065 8.0E-4 0.0057 -3.481 0.424 3.057 -1.242 0.151 1.091 -1.161 0.141 1.02 7 H 1 0.7001 0.6084 -0.3738 -0.6173 0.7788 0.1114 0.3589 0.1528 0.9208 -0.0316 -5.0E-4 0.032 -16.836 -0.258 17.094 -6.007 -0.092 6.099 -5.616 -0.086 5.702 8 H 1 0.5841 0.5857 0.562 -0.5974 0.7789 -0.1908 -0.5495 -0.2243 0.8048 -0.0316 -1.0E-4 0.0317 -16.855 -0.06 16.915 -6.014 -0.021 6.036 -5.622 -0.02 5.642 9 H 1 -0.1258 0.9746 0.1854 0.0639 -0.1786 0.9818 0.99 0.1354 -0.0398 -0.296 -0.0084 0.3044 -39.721 -1.124 40.845 -14.174 -0.401 14.575 -13.25 -0.375 13.625 10 C 13 0.4596 -0.1898 0.8676 0.7943 -0.3492 -0.4971 0.3973 0.9176 -0.0097 -0.4532 0.2051 0.2481 -60.813 27.517 33.295 -21.699 9.819 11.881 -20.285 9.179 11.106 11 C 13 -0.3473 -0.3219 0.8808 0.671 0.5708 0.4732 -0.6551 0.7554 0.0178 -0.4977 0.2247 0.273 -66.783 30.149 36.635 -23.83 10.758 13.072 -22.277 10.057 12.22 12 C 13 0.2951 0.3188 0.9007 -0.2618 0.9336 -0.2446 0.9189 0.1636 -0.3589 -0.0176 -0.008 0.0257 -2.367 -1.076 3.443 -0.845 -0.384 1.229 -0.789 -0.359 1.149 13 C 13 -0.5606 0.6474 0.5164 0.4259 -0.3094 0.8502 0.7102 0.6966 -0.1023 -0.0263 -0.0035 0.0298 -14.059 -1.849 15.908 -5.017 -0.66 5.676 -4.689 -0.617 5.306 14 H 1 0.3393 0.7616 0.5522 -0.3326 -0.4519 0.8277 0.8799 -0.4645 0.1 -0.0289 -0.0039 0.0328 -15.446 -2.071 17.517 -5.511 -0.739 6.25 -5.152 -0.691 5.843 15 H 1 0.8214 0.524 0.2252 -0.5673 0.7917 0.2269 -0.0594 -0.3141 0.9475 -0.0031 8.0E-4 0.0023 -1.67 0.436 1.235 -0.596 0.155 0.441 -0.557 0.145 0.412 16 H 1 0.6375 0.528 -0.5611 -0.5253 0.8306 0.1848 0.5636 0.177 0.8069 -0.0034 -4.0E-4 0.0038 -1.819 -0.209 2.028 -0.649 -0.074 0.724 -0.607 -0.07 0.676 17 H 1 -0.413 0.8973 0.1558 0.0785 -0.1354 0.9877 0.9074 0.4201 -0.0145 -0.0127 -0.0092 0.0219 -1.705 -1.229 2.934 -0.608 -0.439 1.047 -0.569 -0.41 0.979 18 C 13 0.798 0.2115 0.5643 -0.0319 0.9499 -0.3109 -0.6018 0.2302 0.7648 -0.0032 -0.0014 0.0046 -1.725 -0.739 2.464 -0.615 -0.264 0.879 -0.575 -0.246 0.822 19 H 1 0.9847 -0.1596 0.0694 -0.1533 -0.6073 0.7796 0.0823 0.7783 0.6225 -0.0049 8.0E-4 0.0041 -2.615 0.404 2.211 -0.933 0.144 0.789 -0.872 0.135 0.737 20 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H H H C C C C H H H H C H H O 13 13 13 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.09099 0.00065 0.06187 0.01006 0.00124 0.00127 0.00800 -0.00512 -0.00467 0.21784 -0.02649 -0.03949 0.02536 0.00907 0.00834 -0.01070 -0.00772 0.01843 -0.00356 -0.00001 -0.01734 51.14712 0.36753 34.77686 22.47963 2.77038 2.84099 17.88937 -11.43524 -10.42910 122.44654 -14.88949 -22.19464 14.25450 20.26477 18.65021 -23.92435 -17.26348 10.36173 -7.94908 -0.03205 5.25513 18.25056 0.13114 12.40925 8.02129 0.98854 1.01373 6.38337 -4.08038 -3.72136 43.69197 -5.31294 -7.91960 5.08636 7.23097 6.65486 -8.53680 -6.16004 3.69732 -2.83643 -0.01144 1.87516 17.06084 0.12259 11.60031 7.49840 0.92410 0.94765 5.96725 -3.81438 -3.47877 40.84377 -4.96660 -7.40334 4.75479 6.75960 6.22104 -7.98030 -5.75848 3.45630 -2.65153 -0.01069 1.75292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.160518 0.002730 0.102527 0.002144 -0.003130 -0.003695 0.002110 -0.011523 -0.001242 0.293600 0.072839 0.158283 0.019581 0.006128 0.021655 -0.001841 -0.000286 0.015777 -0.000388 -0.004706 -0.110800 0.082393 0.024823 0.140676 0.004640 0.003792 0.002361 0.003594 -0.011224 -0.009308 -0.275828 0.217615 0.177396 -0.008097 0.003092 -0.010498 -0.000119 -0.001101 -0.006538 -0.001150 0.002664 0.018425 0.078125 -0.027553 -0.243202 -0.006784 -0.000662 0.001333 -0.005704 0.022746 0.010551 -0.017772 -0.290454 -0.335679 -0.011484 -0.009220 -0.011158 0.001961 0.001387 -0.009239 0.001538 0.002042 0.092375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.060355 -0.038410 -0.369899 -0.001970 0.002228 0.001836 -0.002699 -0.011450 -0.006846 0.077195 0.073104 -0.104674 0.004159 0.024767 -0.021483 -0.001671 -0.000598 0.013139 -0.001143 0.001106 -0.098047 -0.027454 -0.002370 0.030133 0.000083 -0.004030 0.004161 0.002325 0.018880 -0.024403 -0.005601 -0.262629 0.220399 -0.013665 0.004208 -0.001468 -0.000815 0.002986 -0.000180 -0.003595 -0.000213 0.002551 -0.006873 0.001209 -0.031743 -0.000084 -0.003352 0.004317 0.000619 0.011641 -0.016104 -0.053668 0.107994 0.205452 -0.004739 -0.010021 -0.012246 -0.000912 0.001493 -0.000685 0.000836 0.001703 -0.000433 0.9676 0.2273 0.1099 -0.1131 0.0012 0.9936 -0.2257 0.9738 -0.0268 -0.1778 0.0812 0.0966 -23.861 10.902 12.959 -8.514 3.89 4.624 -7.959 3.637 4.323 1 C 13 0.4052 0.2732 0.8725 0.6884 0.5368 -0.4878 -0.6016 0.7983 0.0294 -0.0283 -0.0255 0.0538 -3.794 -3.427 7.221 -1.354 -1.223 2.577 -1.266 -1.143 2.409 2 C 13 0.7249 0.6888 0.0038 -0.0436 0.0403 0.9982 -0.6874 0.7238 -0.0592 -0.2488 -0.2458 0.4946 -33.385 -32.984 66.369 -11.913 -11.769 23.682 -11.136 -11.002 22.138 3 C 13 -0.0079 0.006 1.0 0.8761 0.4821 0.0041 -0.4821 0.8761 -0.0091 -0.0068 0.0011 0.0057 -3.62 0.566 3.055 -1.292 0.202 1.09 -1.208 0.189 1.019 4 H 1 0.7965 0.0252 0.6041 -0.4773 0.6397 0.6025 0.3712 0.7682 -0.5215 -0.0061 -0.001 0.0071 -3.263 -0.549 3.812 -1.164 -0.196 1.36 -1.088 -0.183 1.271 5 H 1 0.8476 0.0836 -0.524 -0.3998 0.7499 -0.5271 0.3489 0.6563 0.669 -0.0061 -0.0017 0.0077 -3.247 -0.881 4.129 -1.159 -0.315 1.473 -1.083 -0.294 1.377 6 H 1 -0.2972 -0.1371 0.9449 0.717 0.6214 0.3157 -0.6305 0.7714 -0.0864 -0.0065 8.0E-4 0.0057 -3.481 0.424 3.057 -1.242 0.151 1.091 -1.161 0.141 1.02 7 H 1 0.7001 0.6084 -0.3738 -0.6173 0.7788 0.1114 0.3589 0.1528 0.9208 -0.0316 -5.0E-4 0.032 -16.836 -0.258 17.094 -6.007 -0.092 6.099 -5.616 -0.086 5.702 8 H 1 0.5841 0.5857 0.562 -0.5974 0.7789 -0.1908 -0.5495 -0.2243 0.8048 -0.0316 -1.0E-4 0.0317 -16.855 -0.06 16.915 -6.014 -0.021 6.036 -5.622 -0.02 5.642 9 H 1 -0.1258 0.9746 0.1854 0.0639 -0.1786 0.9818 0.99 0.1354 -0.0398 -0.296 -0.0084 0.3044 -39.721 -1.124 40.845 -14.174 -0.401 14.575 -13.25 -0.375 13.625 10 C 13 0.4596 -0.1898 0.8676 0.7943 -0.3492 -0.4971 0.3973 0.9176 -0.0097 -0.4532 0.2051 0.2481 -60.813 27.517 33.295 -21.699 9.819 11.881 -20.285 9.179 11.106 11 C 13 -0.3473 -0.3219 0.8808 0.671 0.5708 0.4732 -0.6551 0.7554 0.0178 -0.4977 0.2247 0.273 -66.783 30.149 36.635 -23.83 10.758 13.072 -22.277 10.057 12.22 12 C 13 0.2951 0.3188 0.9007 -0.2618 0.9336 -0.2446 0.9189 0.1636 -0.3589 -0.0176 -0.008 0.0257 -2.367 -1.076 3.443 -0.845 -0.384 1.229 -0.789 -0.359 1.149 13 C 13 -0.5606 0.6474 0.5164 0.4259 -0.3094 0.8502 0.7102 0.6966 -0.1023 -0.0263 -0.0035 0.0298 -14.059 -1.849 15.908 -5.017 -0.66 5.676 -4.689 -0.617 5.306 14 H 1 0.3393 0.7616 0.5522 -0.3326 -0.4519 0.8277 0.8799 -0.4645 0.1 -0.0289 -0.0039 0.0328 -15.446 -2.071 17.517 -5.511 -0.739 6.25 -5.152 -0.691 5.843 15 H 1 0.8214 0.524 0.2252 -0.5673 0.7917 0.2269 -0.0594 -0.3141 0.9475 -0.0031 8.0E-4 0.0023 -1.67 0.436 1.235 -0.596 0.155 0.441 -0.557 0.145 0.412 16 H 1 0.6375 0.528 -0.5611 -0.5253 0.8306 0.1848 0.5636 0.177 0.8069 -0.0034 -4.0E-4 0.0038 -1.819 -0.209 2.028 -0.649 -0.074 0.724 -0.607 -0.07 0.676 17 H 1 -0.413 0.8973 0.1558 0.0785 -0.1354 0.9877 0.9074 0.4201 -0.0145 -0.0127 -0.0092 0.0219 -1.705 -1.229 2.934 -0.608 -0.439 1.047 -0.569 -0.41 0.979 18 C 13 0.798 0.2115 0.5643 -0.0319 0.9499 -0.3109 -0.6018 0.2302 0.7648 -0.0032 -0.0014 0.0046 -1.725 -0.739 2.464 -0.615 -0.264 0.879 -0.575 -0.246 0.822 19 H 1 0.9847 -0.1596 0.0694 -0.1533 -0.6073 0.7796 0.0823 0.7783 0.6225 -0.0049 8.0E-4 0.0041 -2.615 0.404 2.211 -0.933 0.144 0.789 -0.872 0.135 0.737 20 H 1 PT12503.700S Sat Jun 20 04:58:19 2026 -19.24459 -10.33018 -10.32739 -10.31764 -10.30661 -10.30411 -10.29456 -10.27676 -10.27355 -1.13309 -0.94680 -0.89498 -0.84987 -0.74407 -0.72082 -0.70694 -0.69733 -0.59491 -0.59170 -0.57308 -0.55888 -0.54467 -0.53450 -0.49435 -0.48472 -0.47592 -0.45886 -0.45228 -0.44131 -0.41200 -0.37558 -0.34466 -0.33248 -0.23996 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1.46125 1.46766 1.48722 1.49026 1.51008 1.51222 1.51812 1.52182 1.53194 1.55693 1.56074 1.56850 1.57962 1.58224 1.60048 1.61324 1.62097 1.64729 1.65577 1.66274 1.68058 1.69646 1.70802 1.72752 1.76150 1.77463 1.78971 1.82683 1.84173 1.85035 1.88146 1.93009 1.93688 1.96402 2.00426 2.02111 2.03122 2.06333 2.08715 2.09654 2.14489 2.17565 2.21791 2.22244 2.23077 2.26263 2.30897 2.33431 2.36710 2.38705 2.41699 2.42659 2.46998 2.48557 2.51192 2.52705 2.54445 2.56908 2.57237 2.63125 2.63736 2.65673 2.66814 2.68065 2.69990 2.73265 2.74310 2.76631 2.78114 2.79138 2.80353 2.80608 2.82096 2.83021 2.84460 2.85114 2.85931 2.89517 2.90010 2.92201 2.92813 2.94422 2.95477 2.95996 2.99014 3.00062 3.01694 3.04214 3.04648 3.05246 3.05861 3.07453 3.08209 3.09069 3.10134 3.10862 3.11736 3.12635 3.13885 3.16080 3.16454 3.18184 3.18884 3.19364 3.22613 3.23025 3.24220 3.25332 3.25904 3.26377 3.28167 3.28711 3.31364 3.32007 3.32671 3.34014 3.36364 3.37424 3.39137 3.40052 3.41919 3.42423 3.43720 3.46109 3.46930 3.48341 3.49070 3.51048 3.52111 3.52931 3.54855 3.56191 3.57891 3.59992 3.60458 3.62334 3.63042 3.65702 3.66662 3.67370 3.69715 3.70239 3.70923 3.72749 3.73228 3.74463 3.75784 3.77441 3.78680 3.79461 3.80288 3.81400 3.84151 3.84936 3.86941 3.87444 3.89580 3.90519 3.92174 3.93685 3.94969 3.96890 3.96927 3.98966 3.99345 4.00927 4.02240 4.03029 4.03167 4.04061 4.06524 4.07957 4.09021 4.10027 4.10865 4.12698 4.13353 4.16380 4.17068 4.19439 4.20141 4.20860 4.24059 4.24551 4.25015 4.26192 4.27408 4.28523 4.29246 4.31113 4.31824 4.33114 4.33981 4.35105 4.36367 4.38624 4.40046 4.41037 4.44166 4.44907 4.48854 4.49574 4.50917 4.54142 4.56421 4.57533 4.60426 4.62360 4.63241 4.65821 4.66763 4.68211 4.70256 4.72267 4.74814 4.77594 4.78820 4.80053 4.81873 4.84067 4.84625 4.84778 4.88439 4.90433 4.93498 4.96478 4.97781 4.97993 5.00782 5.03029 5.05399 5.05958 5.12989 5.13643 5.14031 5.17262 5.18085 5.19322 5.22686 5.23284 5.24832 5.26993 5.30366 5.35730 5.38828 5.41279 5.41623 5.44673 5.46727 5.47657 5.48053 5.49567 5.52629 5.54770 5.57277 5.58917 5.60085 5.62341 5.65125 5.67428 5.70119 5.70632 5.72149 5.73168 5.75675 5.77674 5.88380 5.90415 6.04770 6.10087 6.16751 6.19679 6.44856 6.51282 6.84585 6.95602 7.16719 7.40189 7.51790 22.58093 23.17135 23.25194 23.40043 23.42618 23.43855 23.61484 23.80034 44.42984 -19.24561 -10.32955 -10.32682 -10.31876 -10.30385 -10.30118 -10.28727 -10.28132 -10.27856 -1.13537 -0.94032 -0.89564 -0.85497 -0.74073 -0.72680 -0.70299 -0.69296 -0.59615 -0.59150 -0.56863 -0.56084 -0.54671 -0.53192 -0.49556 -0.48538 -0.47594 -0.45778 -0.45056 -0.44010 -0.40814 -0.36814 -0.35081 -0.33552 -0.25131 0.00838 0.11026 0.11681 0.12730 0.13566 0.13965 0.15538 0.16788 0.17179 0.18033 0.18889 0.19802 0.21119 0.21705 0.22211 0.22934 0.24091 0.25543 0.26586 0.26772 0.27776 0.29061 0.30425 0.30800 0.31503 0.33658 0.34291 0.34838 0.35157 0.36398 0.37726 0.39634 0.40102 0.40744 0.42354 0.43058 0.44639 0.45050 0.45649 0.46921 0.47123 0.48461 0.48750 0.49184 0.49576 0.50650 0.51606 0.52166 0.52713 0.53477 0.53965 0.54961 0.55573 0.56772 0.57260 0.57712 0.58689 0.59202 0.61649 0.62794 0.65075 0.65201 0.68032 0.69412 0.71089 0.72240 0.73181 0.74891 0.76809 0.77520 0.79355 0.81304 0.82006 0.84679 0.86895 0.87797 0.88448 0.89974 0.91734 0.94326 0.96018 0.96972 0.97364 0.98600 0.99746 1.00681 1.01329 1.03414 1.04159 1.04866 1.05873 1.06111 1.07250 1.08003 1.09253 1.10471 1.12788 1.13530 1.13752 1.15050 1.15675 1.17725 1.18402 1.18838 1.19960 1.21319 1.22412 1.23204 1.25400 1.26297 1.27267 1.28218 1.28960 1.31680 1.31768 1.34135 1.35620 1.37375 1.39365 1.40946 1.41158 1.42936 1.43377 1.43834 1.45380 1.46157 1.46976 1.48868 1.48930 1.50923 1.51211 1.51694 1.52145 1.53048 1.55816 1.56220 1.56960 1.57905 1.58370 1.60107 1.61180 1.62371 1.64870 1.65403 1.66229 1.68127 1.69705 1.70944 1.73172 1.75867 1.77489 1.78947 1.82473 1.83748 1.85237 1.88029 1.92962 1.93775 1.96136 2.00456 2.01993 2.03307 2.06185 2.08236 2.09454 2.14523 2.17414 2.21939 2.22570 2.23312 2.26187 2.30821 2.33643 2.36750 2.38605 2.41464 2.42992 2.47164 2.48346 2.51426 2.52814 2.54517 2.56967 2.57320 2.62905 2.63629 2.66133 2.66715 2.67962 2.70046 2.73451 2.74197 2.76874 2.77901 2.79001 2.80157 2.80644 2.81847 2.83081 2.84449 2.85152 2.85908 2.89507 2.90132 2.92299 2.92830 2.94443 2.95329 2.96017 2.98843 3.00103 3.01841 3.04380 3.04873 3.05156 3.06518 3.07595 3.08134 3.08927 3.10105 3.10925 3.11975 3.12726 3.13552 3.16218 3.16774 3.18213 3.18746 3.19409 3.22472 3.22964 3.24160 3.25065 3.26092 3.26512 3.28268 3.28540 3.31611 3.32152 3.32695 3.34411 3.36173 3.37572 3.39278 3.39898 3.42098 3.42324 3.43666 3.46272 3.47242 3.48012 3.49284 3.51096 3.52150 3.52996 3.55125 3.55908 3.58039 3.60364 3.60573 3.62486 3.63262 3.65671 3.66722 3.67372 3.69669 3.70116 3.70942 3.72665 3.73270 3.74637 3.75988 3.77426 3.78839 3.79577 3.80122 3.81238 3.84361 3.85116 3.87016 3.87537 3.89575 3.90568 3.92131 3.93790 3.94990 3.96757 3.96987 3.98894 3.99475 4.00982 4.02217 4.03096 4.03229 4.04194 4.06392 4.08033 4.09098 4.10336 4.10894 4.12942 4.13316 4.16365 4.17121 4.19425 4.20118 4.20813 4.24219 4.24513 4.25168 4.26181 4.27425 4.28454 4.29163 4.31273 4.31872 4.33225 4.34120 4.35067 4.36710 4.38753 4.40124 4.41119 4.43943 4.44892 4.48869 4.49615 4.51069 4.53944 4.56435 4.57529 4.60575 4.62445 4.63418 4.65882 4.66960 4.68367 4.70312 4.72233 4.74777 4.77403 4.78619 4.80119 4.81986 4.84358 4.84464 4.84882 4.88421 4.90270 4.93473 4.96685 4.97914 4.98148 5.00769 5.03049 5.05449 5.05981 5.13008 5.13497 5.13780 5.17513 5.18462 5.19358 5.22715 5.23361 5.24824 5.27024 5.30344 5.35603 5.38689 5.41341 5.41736 5.44606 5.46659 5.47540 5.48311 5.49438 5.52824 5.54591 5.57372 5.59058 5.60017 5.62506 5.64981 5.67372 5.70258 5.70712 5.72076 5.73204 5.75622 5.77635 5.88344 5.90452 6.04604 6.10378 6.16643 6.19579 6.44720 6.51190 6.84329 6.95309 7.16493 7.40024 7.51629 22.58558 23.16425 23.25267 23.40075 23.43227 23.43845 23.61609 23.79962 44.42888 1-A. -2.2077 0.1078 0.6225 2.2963 -57.7775 -52.3737 -55.1910 -0.1936 1.9374 1.0838 -2.6634 2.7404 -0.0770 -0.1936 1.9374 1.0838 -9.5945 3.1523 -2.1311 12.1921 -6.5827 7.8895 -3.1595 1.2228 -2.4311 -0.5782 -1758.8166 -372.5577 -113.5268 6.0664 8.9452 -3.9403 7.4341 -1.5720 -1.2589 -335.2758 -283.7323 -77.8062 1.2429 -6.5416 4.3434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-387.1000977 S2=0.499448 S2-1=0. S2A=0.092088 RMSD=7.339e-09 Dipole=-0.8685727,0.0423926,0.2449146 Quadrupole=-1.9801948,2.0374277,-0.0572329,-0.1439527,1.440403,0.8057562 PG=C01 [X(C8H12O1)] 0 -1.900953 -0.571995 0.037506 0 -2.570336 0.767049 0.015115 0 -3.676165 -0.176967 -0.14177 0 -1.760413 -1.11897 -0.89729 0 -2.289549 1.389212 -0.84261 0 -2.511839 1.318493 0.959653 0 -1.910872 -1.154927 0.9579 0 -4.064271 -0.410945 -1.134264 0 -4.288093 -0.460449 0.716327 0 0.057648 -0.230597 0.09754 0 0.514234 1.029508 0.28367 0 0.850351 -1.321409 -0.06915 0 1.94327 1.300945 -0.138862 0 -0.02747 1.810022 0.824415 0 0.562199 -2.214875 -0.630546 0 2.412309 1.886141 0.681364 0 2.006342 1.921962 -1.049142 0 2.28124 -1.028285 0.295037 0 2.399863 -0.88703 1.388013 0 2.967097 -1.823305 -0.027196 0 2.68862 0.141897 -0.402642