Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 40 40 537 (5D, 7F) def2TZVPP 69 C1[X(C11H14)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;5;6;9;10;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4895,.1455,.0392;.9519,-1.261,-.0592;1.1121,1.2255,.0977;2.4675,-1.2029,.2673;.432,-1.9388,.638;.7765,-1.6554,-1.0757;2.5966,1.3665,.1114;3.184,.0067,-.3525;2.5848,-1.1628,1.3638;2.9498,-2.1347,-.0686;2.9651,2.1826,-.5305;2.9337,1.6076,1.1344;3.1019,-.053,-1.4516;4.2594,-.038,-.1142;-1.5609,.0858,-.0092;-2.3443,-.4053,1.1952;-2.4152,1.3094,-.2316;-2.3109,-.7805,-1.007;-3.1576,.0007,-.0194;-2.3724,.2528,2.0689;-2.2872,-1.473,1.4305;-2.4377,2.0472,.5762;-2.4159,1.7376,-1.2386;-2.3144,-.4495,-2.0502;-2.2516,-1.8655,-.8736; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_815_H-TS-cyclohexyne-fo_tight_redo_stableSP/Gau-8191.inp" -scrdir="/fast/scratch/foo/job_815_H-TS-cyclohexyne-fo_tight_redo_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 606 A 537 A 799 606 576.1230087204 25 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 -0.0162092512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;5;6;9;10;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4895,.1455,.0392;.9519,-1.261,-.0592;1.1121,1.2255,.0977;2.4675,-1.2029,.2673;.432,-1.9388,.638;.7765,-1.6554,-1.0757;2.5966,1.3665,.1114;3.184,.0067,-.3525;2.5848,-1.1628,1.3638;2.9498,-2.1347,-.0686;2.9651,2.1826,-.5305;2.9337,1.6076,1.1344;3.1019,-.053,-1.4516;4.2594,-.038,-.1142;-1.5609,.0858,-.0092;-2.3443,-.4053,1.1952;-2.4152,1.3094,-.2316;-2.3109,-.7805,-1.007;-3.1576,.0007,-.0194;-2.3724,.2528,2.0689;-2.2872,-1.473,1.4305;-2.4377,2.0472,.5762;-2.4159,1.7376,-1.2386;-2.3144,-.4495,-2.0502;-2.2516,-1.8655,-.8736; 0.000000 1.483861 0.000000 1.248030 2.496651 0.000000 2.404722 1.551449 2.786193 0.000000 2.169419 1.102636 3.281425 2.195998 0.000000 2.137429 1.104351 3.128764 2.206272 1.770851 0.000000 2.436396 3.104509 1.491225 2.577302 3.985984 3.722018 0.000000 2.726362 2.583705 2.445544 1.536456 3.512834 3.013529 1.552111 0.000000 2.802966 2.168154 3.078264 1.103451 2.400795 3.076278 2.822338 2.161554 0.000000 3.356227 2.180633 3.833513 1.101703 2.622465 2.442774 3.523520 2.172817 1.769022 0.000000 3.256266 4.016716 2.178141 3.513642 4.976821 4.451665 1.101797 2.194080 3.863226 4.341963 0.000000 3.051464 3.685270 2.130439 2.977914 4.368333 4.492749 1.103734 2.199133 2.801668 3.930912 1.761660 0.000000 3.014372 2.832049 2.827377 2.163118 3.879570 2.848851 2.170970 1.103735 3.069999 2.503800 2.421800 3.077824 0.000000 3.777545 3.526875 3.398066 2.171094 4.339203 3.958677 2.188211 1.102466 2.500750 2.472526 2.603753 2.454437 1.768849 0.000000 2.051846 2.851457 2.907856 4.238561 2.913743 3.103709 4.351991 4.757969 4.542201 5.028048 5.015324 4.881134 4.882763 5.822638 0.000000 3.109636 3.629080 3.976296 4.964883 3.220176 4.056959 5.359699 5.755584 4.989829 5.710983 6.153485 5.649155 6.065465 6.742290 1.518371 0.000000 3.140904 4.239607 3.543700 5.513738 4.406111 4.437313 5.023902 5.750010 5.801519 6.377471 5.458952 5.528665 5.812299 6.810316 1.508763 2.231840 0.000000 3.129561 3.431495 4.118461 4.963395 3.401667 3.209751 5.472115 5.589435 5.452989 5.512700 6.069885 6.147726 5.479498 6.672176 1.519397 2.234164 2.231520 0.000000 3.650419 4.299004 4.443484 5.759548 4.132682 4.397257 5.915530 6.350323 6.020177 6.470168 6.519955 6.404491 6.421443 7.417749 1.598968 1.517093 1.519475 1.517411 0.000000 3.510208 4.227445 4.119922 5.365569 3.836043 4.842068 5.455571 6.066068 5.203402 6.212507 6.242630 5.555513 6.515749 6.987970 2.237197 1.094266 2.531944 3.245449 2.245272 0.000000 3.502176 3.571505 4.540259 4.902345 2.870333 3.962411 5.801243 5.941596 4.882364 5.487395 6.693000 6.069264 6.274130 6.877781 2.242839 1.094802 3.243599 2.534107 2.243155 1.842118 0.000000 3.531702 4.778811 3.674944 5.892270 4.911918 5.173870 5.101331 6.052179 6.012463 6.850472 5.516661 5.418177 6.261735 7.048107 2.226713 2.531141 1.094279 3.243201 2.249687 2.334986 3.625505 0.000000 3.550898 4.660996 3.807265 5.895907 5.014807 4.661599 5.204419 5.927889 6.339728 6.719723 5.445669 5.853781 5.804966 6.998390 2.229499 3.243549 1.094258 2.530851 2.247947 3.625790 4.177173 1.841208 0.000000 3.547037 3.910433 4.377281 5.367012 4.121568 3.457996 5.664672 5.772561 6.013865 5.871859 6.091880 6.474262 5.463650 6.865346 2.240542 3.245839 2.532045 1.094455 2.244539 4.179008 3.628195 3.625869 2.335019 0.000000 3.520030 3.360171 4.670369 4.900008 3.080868 3.042103 5.909370 5.772507 5.374979 5.270197 6.612014 6.556025 5.681395 6.805125 2.243174 2.533864 3.243275 1.094798 2.243499 3.627719 2.337562 4.176796 3.625229 1.842114 0.000000 C11H14 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;5;6;9;10;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4895,.1455,.0392;.9519,-1.261,-.0592;1.1121,1.2255,.0977;2.4675,-1.2029,.2673;.432,-1.9388,.638;.7765,-1.6554,-1.0757;2.5966,1.3665,.1114;3.184,.0067,-.3525;2.5848,-1.1628,1.3638;2.9498,-2.1347,-.0686;2.9651,2.1826,-.5305;2.9337,1.6076,1.1344;3.1019,-.053,-1.4516;4.2594,-.038,-.1142;-1.5609,.0858,-.0092;-2.3443,-.4053,1.1952;-2.4152,1.3094,-.2316;-2.3109,-.7805,-1.007;-3.1576,.0007,-.0194;-2.3724,.2528,2.0689;-2.2872,-1.473,1.4305;-2.4377,2.0472,.5762;-2.4159,1.7376,-1.2386;-2.3144,-.4495,-2.0502;-2.2516,-1.8655,-.8736; 2.6155530 0.6308538 0.5689986 -10.33703 -10.32704 -10.31721 -10.31592 -10.31119 -10.29868 -10.29082 -10.28415 -10.27932 -10.27314 -10.24351 -1.08109 -0.92829 -0.83744 -0.81836 -0.80267 -0.80055 -0.71054 -0.67945 -0.66285 -0.64062 -0.57128 -0.57092 -0.56507 -0.54439 -0.51736 -0.51094 -0.47816 -0.46694 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1.94907 1.96133 1.96626 1.97556 1.98263 2.00548 2.04205 2.06478 2.09490 2.10967 2.13531 2.15739 2.20349 2.23751 2.24687 2.25700 2.28979 2.29967 2.31703 2.33944 2.37063 2.38744 2.40386 2.44456 2.45130 2.46693 2.47782 2.50853 2.54296 2.54874 2.55959 2.57734 2.58335 2.60264 2.61067 2.61608 2.62419 2.63473 2.65696 2.66240 2.67608 2.69801 2.70708 2.72265 2.72658 2.74186 2.75846 2.76560 2.77037 2.79314 2.79418 2.79801 2.80835 2.82029 2.84060 2.85084 2.86778 2.89095 2.89594 2.90856 2.93072 2.94576 2.95266 2.97256 2.99400 2.99514 3.01015 3.01987 3.03398 3.04883 3.05860 3.06703 3.06898 3.07717 3.09665 3.10234 3.11063 3.11227 3.12107 3.12397 3.13595 3.15328 3.15653 3.16829 3.18367 3.18772 3.19748 3.21446 3.22221 3.22683 3.23195 3.23760 3.25705 3.26250 3.27317 3.28018 3.29240 3.29871 3.30668 3.31338 3.32149 3.33011 3.34432 3.35213 3.35990 3.38404 3.40168 3.40607 3.41811 3.42814 3.43868 3.45817 3.46270 3.47657 3.48341 3.48822 3.50010 3.50077 3.50738 3.51526 3.52823 3.55457 3.56673 3.57891 3.58634 3.60184 3.62201 3.63362 3.63571 3.64701 3.65878 3.67133 3.67550 3.69182 3.69925 3.71091 3.71264 3.71991 3.74695 3.74798 3.78962 3.80000 3.80799 3.83016 3.83456 3.83937 3.84734 3.85394 3.85688 3.86794 3.88615 3.89018 3.89691 3.90720 3.92571 3.92812 3.94110 3.94597 3.95365 3.96474 3.97480 3.98623 3.98877 4.01102 4.02776 4.03915 4.04856 4.06304 4.07396 4.09218 4.10770 4.11725 4.12729 4.13123 4.14303 4.14487 4.15491 4.15672 4.16058 4.16181 4.17822 4.18707 4.19281 4.20280 4.20507 4.20830 4.22108 4.23401 4.24401 4.26041 4.26563 4.27543 4.28002 4.30319 4.30840 4.31971 4.33141 4.35106 4.37318 4.38590 4.39581 4.40713 4.42687 4.43560 4.44869 4.46472 4.47355 4.49166 4.49656 4.51619 4.52423 4.54583 4.56103 4.57245 4.60025 4.61406 4.62694 4.63411 4.66510 4.67505 4.69684 4.70529 4.72801 4.73576 4.75443 4.77301 4.80267 4.82078 4.82999 4.86588 4.88131 4.88529 4.89321 4.89883 4.90225 4.91759 4.93284 4.94562 4.96285 4.98084 4.99121 4.99543 5.01469 5.03758 5.04453 5.05575 5.06579 5.07889 5.08167 5.08514 5.09203 5.09395 5.10434 5.10906 5.13417 5.14469 5.15349 5.19443 5.25787 5.26932 5.27913 5.30908 5.32396 5.34958 5.38834 5.39740 5.41255 5.42078 5.45718 5.46891 5.47431 5.49775 5.50808 5.51459 5.54476 5.55445 5.56054 5.56596 5.59465 5.60640 5.61429 5.62072 5.62795 5.65818 5.67318 5.69575 5.76717 5.77608 5.81019 5.81708 5.81861 5.85516 5.86129 5.87440 22.31644 22.60380 23.03502 23.38843 23.40775 23.42907 23.44493 23.52782 23.55701 23.57753 23.59551 1-A. 0.2223 -1.6266 -0.1021 1.6449 -70.0089 -66.3187 -64.7329 -0.9572 0.0666 -0.0919 -2.9887 0.7014 2.2873 -0.9572 0.0666 -0.0919 50.6719 -8.4013 -0.9363 -5.2527 4.5103 1.5850 -5.7809 -0.7878 -0.5261 0.2926 -2382.6116 -499.7084 -230.7229 -1.2116 4.4079 -4.5364 -2.0465 2.4205 0.4049 -430.1257 -390.9423 -119.6422 1.1149 -4.2620 -2.5826 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= 602 602 602 602 602 MxSgAt= 25 MxSgA2= 25. 1 open 1 0 1 -427.156242881680 -427.237119637317 -0.080876755636 -427.326804027822 -0.089684390505 -427.337201159163 -0.010397131341 -427.339647967422 -0.002446808259 -427.341057881682 -0.001409914260 -427.342042240209 -0.000984358527 -427.342437721717 -0.000395481507 -427.342816008867 -0.000378287150 -427.343029755797 -0.000213746931 -427.343169498734 -0.000139742937 -427.343243196792 -0.000073698058 -427.343300264119 -0.000057067327 -427.343327624934 -0.000027360815 -427.343331643484 -0.000004018550 -427.343352435118 -0.000020791634 -427.343357786394 -0.000005351277 -427.343357823259 -0.000000036864 -427.343357833211 -0.000000009952 -427.343357842322 -0.000000009111 -427.343357850418 -0.000000008096 -427.343357862772 -0.000000012353 -427.343357870189 -0.000000007417 -427.343357886337 -0.000000016148 -427.343357918879 -0.000000032542 -427.343357944168 -0.000000025289 -427.343357950120 -0.000000005952 -427.343357950765 -0.000000000645 -427.343357950830 -0.000000000065 -427.343357950832 -0.000000000002 -427.343357950849 -0.000000000017 -427.343357951 31 0.1223 4.248064932299e+02 -2.141987058522e+03 7.137304078716e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423730290 LenY= 64423362448 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. 0.1223 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 C C C C H H C C H H H H H H C C C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 -0.06058 0.01897 0.11901 -0.00794 -0.00168 -0.00115 0.00508 0.00685 0.00017 0.00025 0.00114 0.00060 -0.00026 0.00137 -0.01754 0.00023 0.00020 0.00008 -0.05260 0.00007 -0.00001 0.00013 0.00012 0.00001 -0.00007 -34.05070 10.66525 66.89756 -4.46509 -3.75307 -2.57921 2.85289 3.84922 0.38630 0.56443 2.54046 1.34525 -0.58944 3.05734 -9.86082 0.12987 0.11371 0.04496 -29.56723 0.14685 -0.02430 0.29370 0.27273 0.02571 -0.14529 -12.15014 3.80563 23.87071 -1.59325 -1.33919 -0.92033 1.01798 1.37350 0.13784 0.20140 0.90650 0.48002 -0.21033 1.09094 -3.51858 0.04634 0.04057 0.01604 -10.55032 0.05240 -0.00867 0.10480 0.09732 0.00918 -0.05184 -11.35809 3.55754 22.31463 -1.48939 -1.25189 -0.86033 0.95162 1.28396 0.12885 0.18827 0.84741 0.44873 -0.19662 1.01982 -3.28921 0.04332 0.03793 0.01500 -9.86257 0.04898 -0.00811 0.09797 0.09097 0.00858 -0.04846 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 -0.200463 -0.008540 -0.020320 -0.009504 -0.000043 -0.001178 0.027641 -0.005757 -0.000992 -0.000731 0.003911 0.003070 -0.001363 0.001417 0.093885 -0.017057 -0.021162 -0.012794 -0.216975 0.000743 0.000107 0.002296 0.001628 0.000388 0.000060 0.153193 0.022068 0.105109 0.006348 -0.000746 -0.000524 -0.013360 0.015154 0.001750 0.000697 -0.001575 -0.003023 -0.000014 -0.000297 -0.045816 0.010051 0.008673 0.006943 0.108168 0.001469 -0.000613 -0.002662 -0.000878 0.001772 -0.001375 0.047270 -0.013528 -0.084788 0.003156 0.000790 0.001702 -0.014281 -0.009397 -0.000758 0.000033 -0.002336 -0.000046 0.001377 -0.001120 -0.048069 0.007007 0.012489 0.005851 0.108807 -0.002212 0.000506 0.000366 -0.000750 -0.002160 0.001315 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 0.018229 -0.013015 -0.214352 -0.000208 0.001211 0.000824 -0.014478 -0.014423 -0.000067 0.000271 0.002985 -0.000610 -0.001592 -0.000788 0.012325 -0.000943 -0.004628 0.001369 -0.022069 -0.000365 0.002333 -0.001420 -0.000949 0.000141 0.002578 0.002267 -0.001412 -0.013578 -0.003461 -0.001635 0.001081 -0.000952 -0.003744 -0.000610 -0.000019 -0.003526 0.003842 -0.000237 0.000661 0.000807 -0.003962 0.000019 0.003857 -0.003205 -0.002105 -0.001078 -0.001258 0.002157 0.002355 0.000298 0.005662 0.003169 0.014732 0.000368 -0.000352 -0.000299 -0.001260 0.007009 -0.000664 -0.000248 -0.001234 0.000983 0.001783 0.000652 0.000076 0.001014 0.000793 -0.001603 -0.000330 -0.001438 0.001842 -0.001980 0.002530 -0.000135 -0.001015 0.9987 -0.0512 -0.0079 0.0052 -0.0541 0.9985 0.0516 0.9972 0.0538 -0.2014 0.047 0.1544 -27.028 6.304 20.724 -9.644 2.249 7.395 -9.016 2.103 6.913 1 C 13 0.3703 0.0523 0.9274 0.8627 0.3508 -0.3643 -0.3443 0.935 0.0848 -0.0139 -0.0132 0.0271 -1.867 -1.776 3.643 -0.666 -0.634 1.3 -0.623 -0.592 1.215 2 C 13 0.8006 0.5988 0.0213 0.0169 -0.0581 0.9982 -0.5989 0.7988 0.0566 -0.181 -0.0859 0.2669 -24.287 -11.524 35.81 -8.666 -4.112 12.778 -8.101 -3.844 11.945 3 C 13 0.9689 0.0066 0.2474 -0.2427 -0.1692 0.9552 -0.0481 0.9856 0.1623 -0.0104 0.004 0.0064 -1.394 0.533 0.861 -0.497 0.19 0.307 -0.465 0.178 0.287 4 C 13 0.7025 -0.6234 0.3433 0.3306 0.713 0.6184 -0.6303 -0.3209 0.707 -0.0019 -5.0E-4 0.0024 -1.023 -0.261 1.284 -0.365 -0.093 0.458 -0.341 -0.087 0.428 5 H 1 0.821 -0.4993 -0.2769 0.4767 0.8663 -0.149 0.3143 -0.0096 0.9493 -0.002 -0.0 0.0021 -1.09 -0.01 1.101 -0.389 -0.004 0.393 -0.364 -0.003 0.367 6 H 1 0.2885 0.8973 0.3341 -0.0909 -0.3217 0.9425 0.9532 -0.3023 -0.0113 -0.0185 -0.0138 0.0322 -2.481 -1.846 4.327 -0.885 -0.659 1.544 -0.827 -0.616 1.443 7 C 13 0.8958 0.4379 0.0764 0.0341 -0.239 0.9704 -0.4432 0.8667 0.229 -0.0131 -0.0113 0.0244 -1.761 -1.51 3.272 -0.629 -0.539 1.167 -0.588 -0.504 1.091 8 C 13 0.7271 0.1488 0.6702 -0.6859 0.1996 0.6998 0.0296 0.9685 -0.2472 -0.0016 -3.0E-4 0.0019 -0.836 -0.187 1.023 -0.298 -0.067 0.365 -0.279 -0.062 0.341 9 H 1 0.982 -0.1859 -0.0337 0.0871 0.2871 0.9539 0.1676 0.9397 -0.2981 -8.0E-4 -0.0 8.0E-4 -0.417 -0.023 0.44 -0.149 -0.008 0.157 -0.139 -0.008 0.147 10 H 1 0.4337 -0.0791 0.8976 -0.2945 0.929 0.2241 0.8516 0.3616 -0.3796 -0.0039 -0.0028 0.0068 -2.098 -1.504 3.602 -0.748 -0.537 1.285 -0.7 -0.502 1.201 11 H 1 0.3578 0.7636 -0.5374 -0.4298 0.6456 0.6312 0.829 0.0051 0.5592 -0.004 -0.0017 0.0057 -2.135 -0.884 3.019 -0.762 -0.315 1.077 -0.712 -0.295 1.007 12 H 1 0.7491 0.6201 -0.2329 0.606 -0.4994 0.6192 -0.2677 0.605 0.7499 -0.0026 -3.0E-4 0.0029 -1.391 -0.156 1.547 -0.496 -0.056 0.552 -0.464 -0.052 0.516 13 H 1 -0.2937 -0.5126 0.8068 0.177 0.8003 0.5729 0.9394 -0.3111 0.1443 -0.0018 -0.0 0.0018 -0.947 -0.002 0.949 -0.338 -0.001 0.339 -0.316 -0.001 0.317 14 H 1 -0.0053 -0.0048 1.0 -0.0872 0.9962 0.0043 0.9962 0.0872 0.0057 -0.0481 -0.0469 0.095 -6.451 -6.293 12.744 -2.302 -2.245 4.547 -2.152 -2.099 4.251 15 C 13 0.9872 0.0278 0.1571 -0.1358 -0.3699 0.9191 -0.0836 0.9287 0.3614 -0.0177 0.0072 0.0105 -2.377 0.964 1.413 -0.848 0.344 0.504 -0.793 0.322 0.471 16 C 13 0.9887 0.1499 -0.004 -0.1468 0.962 -0.2303 -0.0307 0.2283 0.9731 -0.0219 0.0092 0.0127 -2.934 1.233 1.701 -1.047 0.44 0.607 -0.979 0.411 0.567 17 C 13 0.9766 -0.0803 -0.1993 0.2037 0.6405 0.7404 -0.0682 0.7637 -0.6419 -0.0137 0.0055 0.0082 -1.838 0.741 1.096 -0.656 0.265 0.391 -0.613 0.247 0.366 18 C 13 0.9977 0.0674 0.0098 -0.0188 0.1336 0.9909 -0.0655 0.9887 -0.1346 -0.2185 0.1088 0.1097 -29.32 14.603 14.717 -10.462 5.211 5.252 -9.78 4.871 4.909 19 C 13 0.4295 0.2695 0.8619 0.734 -0.6602 -0.1593 0.5261 0.701 -0.4814 -0.0037 0.0015 0.0022 -1.979 0.815 1.164 -0.706 0.291 0.415 -0.66 0.272 0.388 20 H 1 -0.5582 0.6965 -0.4508 -0.5989 0.0377 0.7999 0.5742 0.7166 0.3961 -0.0037 0.0014 0.0023 -1.961 0.747 1.214 -0.7 0.267 0.433 -0.654 0.249 0.405 21 H 1 0.2743 0.8508 0.4482 0.268 -0.5153 0.8141 0.9235 -0.1032 -0.3693 -0.0042 0.0012 0.003 -2.221 0.643 1.578 -0.793 0.229 0.563 -0.741 0.214 0.526 22 H 1 -0.3585 -0.6299 0.689 -0.4956 0.7539 0.4314 0.7911 0.1868 0.5824 -0.0042 0.0012 0.003 -2.233 0.637 1.596 -0.797 0.227 0.57 -0.745 0.213 0.532 23 H 1 -0.5119 0.0353 0.8583 -0.557 0.747 -0.3629 0.654 0.6639 0.3628 -0.0036 0.0017 0.0018 -1.905 0.924 0.98 -0.68 0.33 0.35 -0.635 0.308 0.327 24 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 25 C C C C H H C C H H H H H H C C C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 -0.06058 0.01897 0.11901 -0.00794 -0.00168 -0.00115 0.00508 0.00685 0.00017 0.00025 0.00114 0.00060 -0.00026 0.00137 -0.01754 0.00023 0.00020 0.00008 -0.05260 0.00007 -0.00001 0.00013 0.00012 0.00001 -0.00007 -34.05070 10.66525 66.89756 -4.46509 -3.75307 -2.57921 2.85289 3.84922 0.38630 0.56443 2.54046 1.34525 -0.58944 3.05734 -9.86082 0.12987 0.11371 0.04496 -29.56723 0.14685 -0.02430 0.29370 0.27273 0.02571 -0.14529 -12.15014 3.80563 23.87071 -1.59325 -1.33919 -0.92033 1.01798 1.37350 0.13784 0.20140 0.90650 0.48002 -0.21033 1.09094 -3.51858 0.04634 0.04057 0.01604 -10.55032 0.05240 -0.00867 0.10480 0.09732 0.00918 -0.05184 -11.35809 3.55754 22.31463 -1.48939 -1.25189 -0.86033 0.95162 1.28396 0.12885 0.18827 0.84741 0.44873 -0.19662 1.01982 -3.28921 0.04332 0.03793 0.01500 -9.86257 0.04898 -0.00811 0.09797 0.09097 0.00858 -0.04846 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 -0.200463 -0.008540 -0.020320 -0.009504 -0.000043 -0.001178 0.027641 -0.005757 -0.000992 -0.000731 0.003911 0.003070 -0.001363 0.001417 0.093885 -0.017057 -0.021162 -0.012794 -0.216975 0.000743 0.000107 0.002296 0.001628 0.000388 0.000060 0.153193 0.022068 0.105109 0.006348 -0.000746 -0.000524 -0.013360 0.015154 0.001750 0.000697 -0.001575 -0.003023 -0.000014 -0.000297 -0.045816 0.010051 0.008673 0.006943 0.108168 0.001469 -0.000613 -0.002662 -0.000878 0.001772 -0.001375 0.047270 -0.013528 -0.084788 0.003156 0.000790 0.001702 -0.014281 -0.009397 -0.000758 0.000033 -0.002336 -0.000046 0.001377 -0.001120 -0.048069 0.007007 0.012489 0.005851 0.108807 -0.002212 0.000506 0.000366 -0.000750 -0.002160 0.001315 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 0.018229 -0.013015 -0.214352 -0.000208 0.001211 0.000824 -0.014478 -0.014423 -0.000067 0.000271 0.002985 -0.000610 -0.001592 -0.000788 0.012325 -0.000943 -0.004628 0.001369 -0.022069 -0.000365 0.002333 -0.001420 -0.000949 0.000141 0.002578 0.002267 -0.001412 -0.013578 -0.003461 -0.001635 0.001081 -0.000952 -0.003744 -0.000610 -0.000019 -0.003526 0.003842 -0.000237 0.000661 0.000807 -0.003962 0.000019 0.003857 -0.003205 -0.002105 -0.001078 -0.001258 0.002157 0.002355 0.000298 0.005662 0.003169 0.014732 0.000368 -0.000352 -0.000299 -0.001260 0.007009 -0.000664 -0.000248 -0.001234 0.000983 0.001783 0.000652 0.000076 0.001014 0.000793 -0.001603 -0.000330 -0.001438 0.001842 -0.001980 0.002530 -0.000135 -0.001015 0.9987 -0.0512 -0.0079 0.0052 -0.0541 0.9985 0.0516 0.9972 0.0538 -0.2014 0.047 0.1544 -27.028 6.304 20.724 -9.644 2.249 7.395 -9.016 2.103 6.913 1 C 13 0.3703 0.0523 0.9274 0.8627 0.3508 -0.3643 -0.3443 0.935 0.0848 -0.0139 -0.0132 0.0271 -1.867 -1.776 3.643 -0.666 -0.634 1.3 -0.623 -0.592 1.215 2 C 13 0.8006 0.5988 0.0213 0.0169 -0.0581 0.9982 -0.5989 0.7988 0.0566 -0.181 -0.0859 0.2669 -24.287 -11.524 35.81 -8.666 -4.112 12.778 -8.101 -3.844 11.945 3 C 13 0.9689 0.0066 0.2474 -0.2427 -0.1692 0.9552 -0.0481 0.9856 0.1623 -0.0104 0.004 0.0064 -1.394 0.533 0.861 -0.497 0.19 0.307 -0.465 0.178 0.287 4 C 13 0.7025 -0.6234 0.3433 0.3306 0.713 0.6184 -0.6303 -0.3209 0.707 -0.0019 -5.0E-4 0.0024 -1.023 -0.261 1.284 -0.365 -0.093 0.458 -0.341 -0.087 0.428 5 H 1 0.821 -0.4993 -0.2769 0.4767 0.8663 -0.149 0.3143 -0.0096 0.9493 -0.002 -0.0 0.0021 -1.09 -0.01 1.101 -0.389 -0.004 0.393 -0.364 -0.003 0.367 6 H 1 0.2885 0.8973 0.3341 -0.0909 -0.3217 0.9425 0.9532 -0.3023 -0.0113 -0.0185 -0.0138 0.0322 -2.481 -1.846 4.327 -0.885 -0.659 1.544 -0.827 -0.616 1.443 7 C 13 0.8958 0.4379 0.0764 0.0341 -0.239 0.9704 -0.4432 0.8667 0.229 -0.0131 -0.0113 0.0244 -1.761 -1.51 3.272 -0.629 -0.539 1.167 -0.588 -0.504 1.091 8 C 13 0.7271 0.1488 0.6702 -0.6859 0.1996 0.6998 0.0296 0.9685 -0.2472 -0.0016 -3.0E-4 0.0019 -0.836 -0.187 1.023 -0.298 -0.067 0.365 -0.279 -0.062 0.341 9 H 1 0.982 -0.1859 -0.0337 0.0871 0.2871 0.9539 0.1676 0.9397 -0.2981 -8.0E-4 -0.0 8.0E-4 -0.417 -0.023 0.44 -0.149 -0.008 0.157 -0.139 -0.008 0.147 10 H 1 0.4337 -0.0791 0.8976 -0.2945 0.929 0.2241 0.8516 0.3616 -0.3796 -0.0039 -0.0028 0.0068 -2.098 -1.504 3.602 -0.748 -0.537 1.285 -0.7 -0.502 1.201 11 H 1 0.3578 0.7636 -0.5374 -0.4298 0.6456 0.6312 0.829 0.0051 0.5592 -0.004 -0.0017 0.0057 -2.135 -0.884 3.019 -0.762 -0.315 1.077 -0.712 -0.295 1.007 12 H 1 0.7491 0.6201 -0.2329 0.606 -0.4994 0.6192 -0.2677 0.605 0.7499 -0.0026 -3.0E-4 0.0029 -1.391 -0.156 1.547 -0.496 -0.056 0.552 -0.464 -0.052 0.516 13 H 1 -0.2937 -0.5126 0.8068 0.177 0.8003 0.5729 0.9394 -0.3111 0.1443 -0.0018 -0.0 0.0018 -0.947 -0.002 0.949 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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)|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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-427.343358 S2=0.122336 S2-1=0. S2A=0.003475 RMSD=7.256e-09 Dipole=0.0874651,-0.6399383,-0.0401704 Quadrupole=-2.222032,0.5214984,1.7005336,-0.7116889,0.0495215,-0.0683299 PG=C01 [X(C11H14)] 0 0.489474 0.145508 0.039211 0 0.95188 -1.26103 -0.059157 0 1.11214 1.225527 0.097734 0 2.467479 -1.202883 0.267299 0 0.431959 -1.938835 0.63803 0 0.776541 -1.655379 -1.075688 0 2.596628 1.366457 0.111414 0 3.183977 0.006733 -0.352506 0 2.584838 -1.162789 1.363759 0 2.949825 -2.134692 -0.068592 0 2.965143 2.182604 -0.530503 0 2.933725 1.607591 1.134375 0 3.101872 -0.053034 -1.451559 0 4.259442 -0.037977 -0.114161 0 -1.560933 0.085849 -0.009223 0 -2.344283 -0.405338 1.195164 0 -2.415224 1.309405 -0.231627 0 -2.310903 -0.780463 -1.007029 0 -3.157601 0.000724 -0.019413 0 -2.372398 0.25282 2.068924 0 -2.287203 -1.473025 1.430489 0 -2.437668 2.047185 0.576224 0 -2.415917 1.737579 -1.238636 0 -2.314388 -0.449499 -2.050237 0 -2.251563 -1.86548 -0.873617