Gaussian 16 19-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 12 12 13 14 219 (5D, 7F) def2TZVPP 30 C1[X(C3H9)] UwB97XD def2TZVPP Stability #p uwb97xd def2tzvpp pop=nboread Stable=Opt 36.0321 0 2 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,.0001,0;0,.3283,-1.041;0,-1.0656,.2362;1.9234,0,0;2.241,-.3159,1.0015;2.241,-.7095,-.7742;2.2413,1.0252,-.2272;0,.7375,.8047;-1.9234,0,0;-2.241,-.7095,-.7742;-2.2411,-.3159,1.0015;-2.2412,1.0252,-.2272; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-245148.inp" -scrdir="/home/foo/scratch/" cpu=0-63 mem=512GB #p uwb97xd def2tzvpp pop=nboread Stable=Opt 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=-58,116=2/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 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=1,40=2/1,7 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 12 1 1 12 1 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 1 1 1 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 243 A 219 A 306 243 78.7762293380 12 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 -0.0045895387 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,.0001,0;0,.3283,-1.041;0,-1.0656,.2362;1.9234,0,0;2.241,-.3159,1.0015;2.241,-.7095,-.7742;2.2413,1.0251,-.2272;0,.7375,.8047;-1.9234,0,0;-2.241,-.7095,-.7742;-2.2411,-.3159,1.0015;-2.2413,1.0251,-.2272; 0.000000 1.091520 0.000000 1.091518 1.890573 0.000000 1.923360 2.211530 2.211442 0.000000 2.474900 3.099861 2.483927 1.097119 0.000000 2.474899 2.484045 2.483963 1.097114 1.818808 0.000000 2.474995 2.484170 3.099848 1.097115 1.818814 1.818823 0.000000 1.091518 1.890538 1.890587 2.211526 2.484090 3.099854 2.484108 0.000000 1.923361 2.211526 2.211446 3.846721 4.294763 4.294764 4.294956 2.211525 0.000000 2.474905 2.484044 2.483973 4.294769 4.837065 4.482092 4.837270 3.099857 1.097115 0.000000 2.474913 3.099865 2.483943 4.294776 4.482097 4.837072 4.837273 2.484101 1.097120 1.818806 0.000000 2.474992 2.484161 3.099849 4.294952 4.837256 4.837262 4.482510 2.484103 1.097116 1.818824 1.818813 0.000000 C3H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,.0001,0;0,.3374,-1.0381;0,-1.0676,.2269;1.9234,0,0;2.241,-.3246,.9987;2.241,-.7027,-.7804;2.2413,1.0271,-.2183;0,.7305,.8111;-1.9234,0,0;-2.241,-.7027,-.7804;-2.2411,-.3246,.9987;-2.2413,1.0271,-.2183; 49.2085099 4.0661279 4.0661220 -10.30042 -10.27868 -10.27867 -0.83712 -0.77565 -0.70483 -0.53340 -0.53339 -0.48002 -0.48001 -0.44524 -0.44523 -0.42098 -0.23413 0.10139 0.14071 0.18105 0.18105 0.19786 0.19786 0.19944 0.20179 0.20515 0.20515 0.30495 0.30495 0.31549 0.31550 0.33771 0.34307 0.37654 0.37657 0.45032 0.47623 0.49119 0.52068 0.52068 0.54732 0.54732 0.55838 0.55839 0.56313 0.57698 0.57699 0.60535 0.64370 0.68406 0.75951 0.75954 0.85039 0.85039 0.87063 0.94846 0.96871 0.96872 0.99154 0.99704 1.03234 1.03235 1.05366 1.07203 1.07205 1.13251 1.13252 1.15223 1.15225 1.15240 1.21811 1.30783 1.37930 1.37931 1.38388 1.38393 1.39073 1.44843 1.44843 1.50672 1.50675 1.51292 1.52135 1.52136 1.53824 1.53824 1.56551 1.56914 1.56918 1.60361 1.62810 1.64176 1.69479 1.76429 1.76429 1.84385 2.05372 2.05376 2.38259 2.38260 2.42725 2.45933 2.45934 2.46084 2.58101 2.58382 2.58383 2.63427 2.70656 2.70657 2.75574 2.75575 2.87076 2.87077 2.90308 2.90572 2.91746 2.93587 2.97646 2.97647 2.98582 3.01446 3.01447 3.03266 3.03268 3.14372 3.14377 3.20110 3.20115 3.23410 3.25579 3.25581 3.28081 3.32268 3.37122 3.37438 3.45811 3.45812 3.47882 3.47885 3.49259 3.49668 3.49671 3.60878 3.60881 3.62459 3.71720 3.71722 3.74006 3.74402 3.74404 3.76945 3.84554 3.84556 3.88714 3.91373 3.91373 3.93596 3.97433 3.98331 3.98331 3.99950 4.01771 4.01775 4.05560 4.05560 4.08885 4.08890 4.11383 4.13991 4.15157 4.15158 4.18705 4.18707 4.21493 4.27756 4.27760 4.32535 4.33734 4.44586 4.46451 4.50700 4.50707 4.64110 4.64111 4.71309 4.71677 4.71677 4.77397 4.77402 4.86465 4.91191 5.00941 5.00944 5.03598 5.03600 5.22476 5.22478 5.24469 5.24470 5.28270 5.32308 5.34334 5.37269 5.37273 5.39113 5.39329 5.40732 5.40733 5.43027 5.57716 5.57720 5.64734 5.64737 5.66419 5.67406 5.67407 5.95936 6.21116 23.51812 23.53864 24.09024 -10.30205 -10.27032 -10.27032 -0.82423 -0.75316 -0.69269 -0.52718 -0.52717 -0.47186 -0.47186 -0.43841 -0.43840 -0.37334 0.01652 0.10457 0.14477 0.18157 0.18157 0.20102 0.20102 0.20334 0.20906 0.20906 0.21255 0.30460 0.30460 0.31734 0.31734 0.35204 0.37269 0.37633 0.37636 0.45189 0.47708 0.49431 0.53050 0.53051 0.55566 0.55566 0.56009 0.56010 0.56591 0.57976 0.57977 0.61047 0.64617 0.68935 0.76912 0.76915 0.85204 0.85204 0.87206 0.94803 0.97098 0.97099 0.99218 1.01066 1.03485 1.03486 1.06826 1.07632 1.07634 1.13231 1.13232 1.15488 1.15490 1.15772 1.22339 1.32112 1.38193 1.38194 1.39429 1.39434 1.39605 1.45145 1.45146 1.51343 1.51346 1.51618 1.52448 1.52449 1.54241 1.54242 1.56922 1.57484 1.57488 1.61640 1.63880 1.64222 1.70300 1.77157 1.77158 1.85934 2.06134 2.06139 2.38668 2.38669 2.44458 2.46282 2.46283 2.46740 2.58561 2.58692 2.58693 2.65374 2.71308 2.71309 2.75808 2.75808 2.88332 2.88332 2.90734 2.91013 2.92172 2.93773 2.98142 2.98143 3.00844 3.02322 3.02324 3.04164 3.04168 3.16334 3.16338 3.21285 3.21289 3.23741 3.27416 3.27418 3.28290 3.34863 3.37336 3.37650 3.45981 3.45982 3.48861 3.48863 3.49636 3.50080 3.50083 3.62625 3.62627 3.63897 3.72290 3.72292 3.74597 3.74599 3.74998 3.78165 3.85026 3.85028 3.89123 3.91718 3.91718 3.94043 3.98128 3.98518 3.98519 4.00270 4.02136 4.02140 4.06140 4.06141 4.09715 4.09720 4.11280 4.13958 4.15364 4.15365 4.19285 4.19287 4.21878 4.28081 4.28085 4.33101 4.34294 4.45490 4.47028 4.51122 4.51128 4.64454 4.64454 4.72117 4.72336 4.72337 4.77703 4.77708 4.86775 4.92550 5.01651 5.01653 5.04374 5.04376 5.23191 5.23192 5.24801 5.24802 5.29146 5.33072 5.35349 5.37614 5.37618 5.40061 5.40282 5.41127 5.41128 5.43653 5.58150 5.58155 5.65222 5.65224 5.66749 5.68056 5.68058 5.96338 6.21415 23.52923 23.55123 24.08921 2-A. 0.0000 -0.0000 0.0000 0.0000 -26.2761 -21.9886 -21.9889 0.0000 -0.0000 0.0000 -2.8582 1.4292 1.4290 0.0000 -0.0000 0.0000 -0.0001 0.3209 0.2329 0.0000 0.0012 -0.0002 0.0000 -0.3209 -0.2329 0.0000 -456.0242 -45.7432 -45.7421 0.0002 -0.0001 0.0000 0.0005 0.0000 -0.0003 -74.7154 -74.7173 -15.2472 -0.0002 -0.0000 -0.0000 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= 243 243 243 243 243 MxSgAt= 12 MxSgA2= 12. 1 open 1 0 1 -119.552895230485 -119.573304927119 -0.020409696635 -119.593635946941 -0.020331019821 -119.594598985382 -0.000963038441 -119.594789453097 -0.000190467715 -119.594806876461 -0.000017423364 -119.594854030124 -0.000047153663 -119.594854413180 -0.000000383056 -119.594854456453 -0.000000043273 -119.594854471674 -0.000000015220 -119.594854477177 -0.000000005503 -119.594854477412 -0.000000000235 -119.594854477433 -0.000000000022 -119.594854477437 -0.000000000004 -119.594854477 14 0.7738 1.187372352399e+02 -4.335649399509e+02 1.164612104343e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 67558636152 LenY= 67558576662 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7738 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H H H H C H H H 13 1 1 13 1 1 1 1 13 1 1 1 0.07780 0.02277 0.02278 0.26892 -0.00559 -0.00559 -0.00559 0.02277 0.26893 -0.00559 -0.00559 -0.00559 87.46079 101.79283 101.83115 302.32105 -24.99932 -24.98892 -24.98941 101.78985 302.32633 -24.98860 -24.99866 -24.98948 31.20818 36.32221 36.33589 107.87567 -8.92038 -8.91667 -8.91684 36.32115 107.87755 -8.91655 -8.92014 -8.91687 29.17378 33.95443 33.96722 100.84345 -8.33888 -8.33541 -8.33557 33.95344 100.84521 -8.33530 -8.33865 -8.33559 1 2 3 4 5 6 7 8 9 10 11 12 -0.157633 0.007956 0.007956 0.614840 0.004216 0.004214 0.004220 0.007957 0.614839 0.004214 0.004216 0.004219 0.078814 -0.003781 -0.004199 -0.307414 -0.031840 -0.005950 0.031466 -0.003950 -0.307413 -0.005950 -0.031840 0.031466 0.078819 -0.004175 -0.003757 -0.307426 0.027624 0.001736 -0.035685 -0.004007 -0.307426 0.001736 0.027624 -0.035685 1 2 3 4 5 6 7 8 9 10 11 12 -0.000000 0.000000 -0.000000 -0.000097 -0.006066 -0.013129 0.019191 0.000000 0.000091 0.013129 0.006065 -0.019191 0.000000 -0.000000 0.000000 0.000019 0.018660 -0.014579 -0.004078 0.000000 -0.000014 0.014579 -0.018660 0.004079 -0.000001 0.000141 0.000099 -0.000002 -0.021605 0.036554 -0.014947 -0.000243 -0.000002 0.036554 -0.021605 -0.014947 1.0 0.0 -0.0 -0.0 0.9877 0.1563 0.0 -0.1563 0.9877 -0.1576 0.0788 0.0788 -21.153 10.576 10.577 -7.548 3.774 3.774 -7.056 3.528 3.528 1 C 13 0.0 -0.3061 0.952 0.0 0.952 0.3061 1.0 0.0 -0.0 -0.0042 -0.0037 0.008 -2.252 -1.993 4.245 -0.804 -0.711 1.515 -0.751 -0.665 1.416 2 H 1 0.0 0.978 -0.2087 -0.0 0.2087 0.978 1.0 -0.0 0.0 -0.0042 -0.0037 0.008 -2.252 -1.993 4.245 -0.803 -0.711 1.515 -0.751 -0.665 1.416 3 H 1 -0.0 0.176 0.9844 1.0E-4 0.9844 -0.176 1.0 -1.0E-4 0.0 -0.3074 -0.3074 0.6148 -41.254 -41.252 82.506 -14.72 -14.72 29.44 -13.761 -13.76 27.521 4 C 13 0.0 0.951 0.309 0.898 0.1359 -0.4185 0.44 -0.2775 0.854 -0.0389 -0.0054 0.0443 -20.734 -2.88 23.614 -7.398 -1.028 8.426 -6.916 -0.961 7.877 5 H 1 1.0E-4 0.7432 -0.6691 0.898 0.2943 0.327 -0.44 0.6009 0.6674 -0.0389 -0.0054 0.0443 -20.735 -2.88 23.615 -7.399 -1.028 8.426 -6.916 -0.961 7.877 6 H 1 -0.0 0.2079 0.9782 0.898 -0.4304 0.0915 0.44 0.8784 -0.1867 -0.0389 -0.0054 0.0443 -20.735 -2.878 23.613 -7.399 -1.027 8.426 -6.916 -0.96 7.877 7 H 1 -0.0 0.6645 0.7473 0.0 0.7473 -0.6645 1.0 0.0 0.0 -0.0042 -0.0037 0.008 -2.253 -1.992 4.246 -0.804 -0.711 1.515 -0.752 -0.665 1.416 8 H 1 -0.0 0.1751 0.9846 -1.0E-4 0.9846 -0.1751 1.0 1.0E-4 -0.0 -0.3074 -0.3074 0.6148 -41.254 -41.252 82.506 -14.72 -14.72 29.44 -13.761 -13.76 27.521 9 C 13 -0.0 0.7432 -0.6691 0.898 -0.2943 -0.327 0.44 0.6009 0.6674 -0.0389 -0.0054 0.0443 -20.735 -2.88 23.615 -7.399 -1.028 8.426 -6.916 -0.961 7.877 10 H 1 -0.0 0.951 0.309 0.898 -0.136 0.4185 -0.44 -0.2775 0.854 -0.0389 -0.0054 0.0443 -20.734 -2.88 23.614 -7.398 -1.028 8.426 -6.916 -0.961 7.877 11 H 1 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H H H H C H H H 13 1 1 13 1 1 1 1 13 1 1 1 0.07780 0.02277 0.02278 0.26892 -0.00559 -0.00559 -0.00559 0.02277 0.26893 -0.00559 -0.00559 -0.00559 87.46079 101.79283 101.83115 302.32105 -24.99932 -24.98892 -24.98941 101.78985 302.32633 -24.98860 -24.99866 -24.98948 31.20818 36.32221 36.33589 107.87567 -8.92038 -8.91667 -8.91684 36.32115 107.87755 -8.91655 -8.92014 -8.91687 29.17378 33.95443 33.96722 100.84345 -8.33888 -8.33541 -8.33557 33.95344 100.84521 -8.33530 -8.33865 -8.33559 1 2 3 4 5 6 7 8 9 10 11 12 -0.157633 0.007956 0.007956 0.614840 0.004216 0.004214 0.004220 0.007957 0.614839 0.004214 0.004216 0.004219 0.078814 -0.003781 -0.004199 -0.307414 -0.031840 -0.005950 0.031466 -0.003950 -0.307413 -0.005950 -0.031840 0.031466 0.078819 -0.004175 -0.003757 -0.307426 0.027624 0.001736 -0.035685 -0.004007 -0.307426 0.001736 0.027624 -0.035685 1 2 3 4 5 6 7 8 9 10 11 12 -0.000000 0.000000 -0.000000 -0.000097 -0.006066 -0.013129 0.019191 0.000000 0.000091 0.013129 0.006065 -0.019191 0.000000 -0.000000 0.000000 0.000019 0.018660 -0.014579 -0.004078 0.000000 -0.000014 0.014579 -0.018660 0.004079 -0.000001 0.000141 0.000099 -0.000002 -0.021605 0.036554 -0.014947 -0.000243 -0.000002 0.036554 -0.021605 -0.014947 1.0 0.0 -0.0 -0.0 0.9877 0.1563 0.0 -0.1563 0.9877 -0.1576 0.0788 0.0788 -21.153 10.576 10.577 -7.548 3.774 3.774 -7.056 3.528 3.528 1 C 13 0.0 -0.3061 0.952 0.0 0.952 0.3061 1.0 0.0 -0.0 -0.0042 -0.0037 0.008 -2.252 -1.993 4.245 -0.804 -0.711 1.515 -0.751 -0.665 1.416 2 H 1 0.0 0.978 -0.2087 -0.0 0.2087 0.978 1.0 -0.0 0.0 -0.0042 -0.0037 0.008 -2.252 -1.993 4.245 -0.803 -0.711 1.515 -0.751 -0.665 1.416 3 H 1 -0.0 0.176 0.9844 1.0E-4 0.9844 -0.176 1.0 -1.0E-4 0.0 -0.3074 -0.3074 0.6148 -41.254 -41.252 82.506 -14.72 -14.72 29.44 -13.761 -13.76 27.521 4 C 13 0.0 0.951 0.309 0.898 0.1359 -0.4185 0.44 -0.2775 0.854 -0.0389 -0.0054 0.0443 -20.734 -2.88 23.614 -7.398 -1.028 8.426 -6.916 -0.961 7.877 5 H 1 1.0E-4 0.7432 -0.6691 0.898 0.2943 0.327 -0.44 0.6009 0.6674 -0.0389 -0.0054 0.0443 -20.735 -2.88 23.615 -7.399 -1.028 8.426 -6.916 -0.961 7.877 6 H 1 -0.0 0.2079 0.9782 0.898 -0.4304 0.0915 0.44 0.8784 -0.1867 -0.0389 -0.0054 0.0443 -20.735 -2.878 23.613 -7.399 -1.027 8.426 -6.916 -0.96 7.877 7 H 1 -0.0 0.6645 0.7473 0.0 0.7473 -0.6645 1.0 0.0 0.0 -0.0042 -0.0037 0.008 -2.253 -1.992 4.246 -0.804 -0.711 1.515 -0.752 -0.665 1.416 8 H 1 -0.0 0.1751 0.9846 -1.0E-4 0.9846 -0.1751 1.0 1.0E-4 -0.0 -0.3074 -0.3074 0.6148 -41.254 -41.252 82.506 -14.72 -14.72 29.44 -13.761 -13.76 27.521 9 C 13 -0.0 0.7432 -0.6691 0.898 -0.2943 -0.327 0.44 0.6009 0.6674 -0.0389 -0.0054 0.0443 -20.735 -2.88 23.615 -7.399 -1.028 8.426 -6.916 -0.961 7.877 10 H 1 -0.0 0.951 0.309 0.898 -0.136 0.4185 -0.44 -0.2775 0.854 -0.0389 -0.0054 0.0443 -20.734 -2.88 23.614 -7.398 -1.028 8.426 -6.916 -0.961 7.877 11 H 1 PT4880S Fri Jun 19 16:40:51 2026 -10.30042 -10.27868 -10.27867 -0.83712 -0.77565 -0.70483 -0.53340 -0.53339 -0.48002 -0.48001 -0.44524 -0.44523 -0.42098 -0.23413 0.10139 0.14071 0.18105 0.18105 0.19786 0.19786 0.19944 0.20179 0.20515 0.20515 0.30495 0.30495 0.31549 0.31550 0.33771 0.34307 0.37654 0.37657 0.45032 0.47623 0.49119 0.52068 0.52068 0.54732 0.54732 0.55838 0.55839 0.56313 0.57698 0.57699 0.60535 0.64370 0.68406 0.75951 0.75954 0.85039 0.85039 0.87063 0.94846 0.96871 0.96872 0.99154 0.99704 1.03234 1.03235 1.05366 1.07203 1.07205 1.13251 1.13252 1.15223 1.15225 1.15240 1.21811 1.30783 1.37930 1.37931 1.38388 1.38393 1.39073 1.44843 1.44843 1.50672 1.50675 1.51292 1.52135 1.52136 1.53824 1.53824 1.56551 1.56914 1.56918 1.60361 1.62810 1.64176 1.69479 1.76429 1.76429 1.84385 2.05372 2.05376 2.38259 2.38260 2.42725 2.45933 2.45934 2.46084 2.58101 2.58382 2.58383 2.63427 2.70656 2.70657 2.75574 2.75575 2.87076 2.87077 2.90308 2.90572 2.91746 2.93587 2.97646 2.97647 2.98582 3.01446 3.01447 3.03266 3.03268 3.14372 3.14377 3.20110 3.20115 3.23410 3.25579 3.25581 3.28081 3.32268 3.37122 3.37438 3.45811 3.45812 3.47882 3.47885 3.49259 3.49668 3.49671 3.60878 3.60881 3.62459 3.71720 3.71722 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 19-Jun-2026 0 Title Card Required 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-119.5948545 S2=0.77375 S2-1=0. 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