Gaussian 16 19-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 34 35 489 (5D, 7F) def2TZVPP 66 C1[X(C9H15)] UwB97XD def2TZVPP Stability #p uwb97xd def2tzvpp pop=nboread Stable=Opt 108.0963 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3469,1.3824,-.6825;.4917,.0001,0;.3467,-1.2828,-.8556;-1.2042,-1.2723,-.8432;.3463,-.0999,1.5388;-1.2045,-.0939,1.523;-1.216,.0002,-.0003;-1.2037,1.3665,-.6805;.805,1.4088,-1.6834;.7978,2.1932,-.0895;.7982,-1.1757,-1.8541;.804,-2.1626,-.377;-1.6735,-1.157,-1.8322;-1.667,-2.139,-.3469;.8042,.7538,2.0621;.797,-1.0188,1.9446;-1.6675,.7689,2.0259;-1.6737,-1.0084,1.917;-1.6731,2.1652,-.086;-1.6661,1.3706,-1.6794;2.6991,-.0002,.0001;2.9341,-.9555,.4779;2.9334,.8915,.5885;2.9337,.0638,-1.0662; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-259848.inp" -scrdir="/home/foo/scratch/" cpu=63-127 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 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 549 A 489 A 714 549 483.8622542497 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 -0.0195922179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3469,1.3824,-.6825;.4917,.0001,0;.3467,-1.2828,-.8556;-1.2042,-1.2723,-.8432;.3463,-.0999,1.5388;-1.2045,-.0939,1.523;-1.216,.0002,-.0003;-1.2037,1.3665,-.6805;.805,1.4088,-1.6834;.7978,2.1932,-.0894;.7982,-1.1757,-1.8541;.804,-2.1626,-.377;-1.6735,-1.157,-1.8322;-1.667,-2.139,-.3469;.8042,.7538,2.0621;.797,-1.0188,1.9446;-1.6675,.7688,2.0259;-1.6737,-1.0083,1.917;-1.6731,2.1652,-.086;-1.6661,1.3706,-1.6794;2.6991,-.0002,.0001;2.9341,-.9555,.4779;2.9334,.8915,.5885;2.9337,.0638,-1.0662; 0.000000 1.548439 0.000000 2.670803 1.548782 0.000000 3.078863 2.281661 1.550970 0.000000 2.670456 1.548847 2.670592 3.074467 0.000000 3.074202 2.281538 3.078523 2.643426 1.550871 0.000000 2.195149 1.707663 2.195279 1.526345 2.195343 1.526300 0.000000 1.550727 2.281374 3.074590 2.643833 3.078655 2.643547 1.526346 0.000000 1.101045 2.217291 2.853023 3.454153 3.587300 4.071508 2.983517 2.245589 0.000000 1.101066 2.216173 3.587856 4.072556 2.848348 3.440891 2.978675 2.244714 1.776515 0.000000 2.849579 2.216753 1.101064 2.245155 3.587895 4.072568 2.979227 3.442032 2.590092 3.803060 0.000000 3.587384 2.217377 1.101026 2.245624 2.852071 3.453058 2.983227 4.071563 3.802791 4.365255 1.776470 0.000000 3.442770 3.063296 2.247370 1.100724 4.069440 3.550722 2.214513 2.813420 3.570533 4.513126 2.471827 3.044121 0.000000 4.070462 3.058699 2.246461 1.100722 3.430274 2.809438 2.213466 3.551683 4.525877 4.990881 3.045719 2.471248 1.780540 0.000000 2.852565 2.217657 3.587443 4.071808 1.101078 2.245904 2.983756 3.453862 3.802301 2.588614 4.365711 3.801899 4.995570 4.503130 0.000000 3.587535 2.216517 2.848441 3.441077 1.101031 2.244802 2.978795 4.072352 4.365285 3.801896 3.801965 2.588087 4.515158 3.546386 1.776524 0.000000 3.430781 3.059024 4.070533 3.551461 2.246664 1.100726 2.213718 2.810211 4.503580 3.547021 4.991536 4.525010 4.312084 3.753099 2.472066 3.045667 0.000000 4.068918 3.062769 3.441546 2.812249 2.246908 1.100742 2.214219 3.550776 4.994924 4.514833 4.512099 3.568389 3.752120 2.530527 3.044047 2.470817 1.780541 0.000000 2.246998 3.062891 4.069408 3.550991 3.442130 2.812797 2.214407 1.100744 3.043843 2.471022 4.516042 4.995016 3.753174 4.312073 3.569773 4.512480 2.531812 3.752778 0.000000 2.246355 3.058549 3.430787 2.810263 4.070466 3.551535 2.213602 1.100721 2.471421 3.045524 3.547753 4.503445 2.532268 3.754048 4.525671 4.990965 3.753910 4.312052 1.780569 0.000000 2.812585 2.207474 2.812695 4.191132 2.813083 4.191246 3.915137 4.190900 2.899472 2.904183 2.904046 2.899940 4.880116 4.874184 2.900201 2.904668 4.874780 4.879801 4.879843 4.873924 0.000000 3.675095 2.665931 2.929216 4.355648 2.924793 4.354637 4.285507 4.884239 3.846321 3.847120 3.170055 2.593340 5.158252 4.821931 3.157193 2.592810 5.152191 4.827580 5.593151 5.588116 1.093694 0.000000 2.923399 2.665104 3.674732 4.883775 2.928958 4.355013 4.284660 4.353351 3.155759 2.591308 3.846882 3.846251 5.592793 5.587634 2.593008 3.170563 4.821786 5.157428 4.826675 5.150532 1.093703 1.850293 0.000000 2.928761 2.665443 2.924129 4.354027 3.675289 4.884065 4.284904 4.354820 2.592515 3.170297 2.591859 3.157162 4.827398 5.151325 3.846738 3.847492 5.588415 5.592623 5.157478 4.821000 1.093702 1.850273 1.850189 0.000000 C9H15(2) 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 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;9;10;11;12;13;14;15;16;17;18;19;20;22;23;24/rA:24nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3469,1.3824,-.6825;.4917,.0001,0;.3467,-1.2828,-.8556;-1.2042,-1.2723,-.8432;.3463,-.0999,1.5388;-1.2045,-.0939,1.523;-1.216,.0002,-.0003;-1.2037,1.3665,-.6805;.805,1.4088,-1.6834;.7978,2.1932,-.0894;.7982,-1.1757,-1.8541;.804,-2.1626,-.377;-1.6735,-1.157,-1.8322;-1.667,-2.139,-.3469;.8042,.7538,2.0621;.797,-1.0188,1.9446;-1.6675,.7688,2.0259;-1.6737,-1.0083,1.917;-1.6731,2.1652,-.086;-1.6661,1.3706,-1.6794;2.6991,-.0002,.0001;2.9341,-.9555,.4779;2.9334,.8915,.5885;2.9337,.0638,-1.0662; 2.1931525 1.5480559 1.5478889 -10.29389 -10.29124 -10.28498 -10.28497 -10.28494 -10.28105 -10.28105 -10.28104 -10.27169 -0.99597 -0.85387 -0.85381 -0.80627 -0.75081 -0.69767 -0.69764 -0.68716 -0.57310 -0.57309 -0.54437 -0.52074 -0.50878 -0.50876 -0.49496 -0.48052 -0.48050 -0.45986 -0.45982 -0.41078 -0.41072 -0.40871 -0.36830 -0.36826 -0.31555 -0.23172 0.10257 0.11599 0.12977 0.12979 0.15123 0.15124 0.15288 0.15847 0.17530 0.17532 0.19119 0.20135 0.20136 0.21021 0.24259 0.24262 0.25365 0.26182 0.26185 0.26767 0.27421 0.27422 0.27971 0.28001 0.28003 0.29585 0.34086 0.34765 0.34767 0.35859 0.35863 0.36598 0.36599 0.36748 0.40382 0.40386 0.41957 0.43446 0.43455 0.45282 0.45472 0.47902 0.47909 0.48625 0.49440 0.49445 0.50794 0.51596 0.51598 0.52404 0.52407 0.53450 0.53710 0.53711 0.53952 0.54151 0.56072 0.56075 0.56949 0.56950 0.58022 0.62051 0.62929 0.62933 0.63699 0.63704 0.64269 0.70556 0.71731 0.71741 0.76435 0.78833 0.78838 0.80066 0.80357 0.80364 0.81929 0.83242 0.88303 0.88312 0.90375 0.90744 0.90754 0.92133 0.93366 0.93371 0.95242 0.95246 0.97126 1.00483 1.00484 1.01315 1.01493 1.02206 1.06245 1.06248 1.08738 1.09427 1.09429 1.09734 1.11096 1.11100 1.13081 1.13830 1.14546 1.14549 1.17978 1.17988 1.20128 1.21535 1.21543 1.22531 1.22546 1.22547 1.24512 1.24516 1.24604 1.26260 1.26268 1.28118 1.28126 1.30023 1.36160 1.36660 1.37177 1.37186 1.39317 1.40160 1.40171 1.42881 1.43872 1.43882 1.45204 1.45208 1.48926 1.48932 1.50231 1.50237 1.51294 1.52503 1.52862 1.53726 1.53731 1.56061 1.56065 1.57733 1.57736 1.58083 1.61683 1.61699 1.61907 1.62297 1.63334 1.65138 1.65148 1.66170 1.66177 1.66898 1.69711 1.73824 1.74441 1.74448 1.76190 1.77939 1.77944 1.79955 1.79958 1.82883 1.90850 1.92212 1.95217 1.96087 1.96103 1.96624 1.96633 2.01221 2.01236 2.01630 2.05168 2.05190 2.14988 2.14993 2.18995 2.30086 2.30172 2.30181 2.41931 2.45124 2.46718 2.46729 2.50468 2.50483 2.51305 2.51576 2.51589 2.60698 2.61522 2.61538 2.61916 2.63023 2.67624 2.67628 2.69143 2.69148 2.73257 2.73263 2.73745 2.73750 2.76600 2.78571 2.78577 2.79678 2.81963 2.81973 2.82031 2.83799 2.83802 2.87279 2.87289 2.87688 2.88980 2.92914 2.93219 2.94579 2.94589 2.97097 2.97100 2.99010 2.99025 3.01123 3.01434 3.06962 3.06971 3.07922 3.11178 3.14008 3.14314 3.14319 3.15963 3.15971 3.19995 3.20746 3.20750 3.21985 3.23662 3.24726 3.24737 3.26334 3.26657 3.27672 3.27692 3.27962 3.28692 3.29654 3.29654 3.31713 3.31715 3.35358 3.35937 3.35939 3.38310 3.38330 3.41650 3.41662 3.42049 3.43648 3.47298 3.47316 3.51455 3.51675 3.52243 3.52256 3.54047 3.54052 3.54489 3.56130 3.56140 3.57031 3.57547 3.59307 3.59317 3.60393 3.60404 3.60544 3.60556 3.62189 3.62193 3.66532 3.68967 3.68975 3.71332 3.71352 3.71588 3.74422 3.75217 3.75232 3.78041 3.82304 3.82457 3.82462 3.83974 3.83989 3.87086 3.87402 3.91879 3.92739 3.92746 3.94310 3.94323 3.96005 3.96681 3.96689 3.99729 4.01396 4.01402 4.02563 4.02573 4.03427 4.04917 4.04923 4.06208 4.06317 4.06325 4.08966 4.09214 4.09222 4.13380 4.13882 4.13885 4.14612 4.19669 4.19699 4.21048 4.22934 4.22938 4.24396 4.25953 4.27401 4.27422 4.28293 4.29327 4.29330 4.30241 4.30606 4.30610 4.36464 4.36469 4.36666 4.36675 4.37817 4.38959 4.38965 4.40957 4.42572 4.42578 4.42638 4.45543 4.45550 4.48505 4.48525 4.48527 4.50662 4.56564 4.57993 4.57997 4.60988 4.63581 4.64082 4.64086 4.68058 4.68066 4.69061 4.69905 4.69915 4.75473 4.75483 4.76289 4.76299 4.79085 4.83300 4.84554 4.84576 4.84616 4.87621 4.88251 4.92653 4.92657 4.95576 4.95590 4.96843 5.00049 5.00055 5.01658 5.06581 5.06591 5.10688 5.10697 5.11364 5.12717 5.15609 5.15615 5.20663 5.20678 5.23121 5.23136 5.25386 5.25398 5.28763 5.28919 5.29489 5.29534 5.34684 5.35674 5.36140 5.37758 5.37772 5.40628 5.40633 5.42373 5.43508 5.43520 5.45970 5.50241 5.52606 5.52609 5.55405 5.62145 5.62596 5.62607 5.62712 5.66688 5.66694 5.67672 5.70686 5.70702 5.73055 5.74402 5.74423 5.76145 5.87061 5.87069 5.94080 5.99158 5.99179 5.99986 22.77729 23.40933 23.40937 23.46557 23.58313 23.58328 23.58647 23.73972 23.87424 -10.29311 -10.28829 -10.28382 -10.28380 -10.28378 -10.28154 -10.28153 -10.28152 -10.26202 -0.98965 -0.85227 -0.85221 -0.79859 -0.72353 -0.69665 -0.69662 -0.68212 -0.57176 -0.57174 -0.54206 -0.51022 -0.50626 -0.50624 -0.49457 -0.47403 -0.47401 -0.45643 -0.45639 -0.40961 -0.40954 -0.40836 -0.36554 -0.36551 -0.27371 0.01235 0.10424 0.12038 0.13044 0.13046 0.15160 0.15161 0.15757 0.16962 0.17600 0.17601 0.19385 0.20207 0.20207 0.21047 0.24458 0.24460 0.25548 0.26232 0.26234 0.26779 0.27449 0.27450 0.28134 0.28136 0.29060 0.30064 0.34922 0.34925 0.35284 0.35869 0.35873 0.36578 0.36580 0.37140 0.40450 0.40454 0.42101 0.43504 0.43513 0.45284 0.45708 0.47902 0.47909 0.48966 0.49533 0.49538 0.50825 0.51627 0.51629 0.52671 0.52674 0.53532 0.53817 0.53818 0.54006 0.54655 0.56200 0.56201 0.57511 0.57514 0.58293 0.62293 0.63167 0.63170 0.63730 0.63735 0.64945 0.70663 0.71796 0.71806 0.76813 0.78941 0.78947 0.80096 0.80677 0.80684 0.81899 0.83253 0.88653 0.88663 0.90369 0.90950 0.90960 0.92866 0.93609 0.93615 0.95373 0.95377 0.97092 1.00619 1.00621 1.01495 1.01672 1.03516 1.06305 1.06309 1.09490 1.09544 1.09547 1.09735 1.11115 1.11120 1.13092 1.14220 1.14773 1.14775 1.18021 1.18030 1.20534 1.21831 1.21836 1.22748 1.22750 1.23333 1.24620 1.24633 1.24637 1.26409 1.26418 1.28328 1.28337 1.30032 1.36173 1.37167 1.37303 1.37312 1.39470 1.40355 1.40366 1.43077 1.44012 1.44022 1.45318 1.45322 1.49351 1.49357 1.50485 1.50492 1.51515 1.52509 1.53046 1.53914 1.53919 1.56192 1.56197 1.57894 1.57897 1.58112 1.61907 1.61923 1.62330 1.62696 1.63775 1.65257 1.65266 1.66415 1.66421 1.67954 1.69897 1.74121 1.74439 1.74446 1.76579 1.77997 1.78002 1.80171 1.80174 1.82895 1.90956 1.92245 1.96073 1.96649 1.96653 1.97046 1.97065 2.01467 2.01483 2.01920 2.05432 2.05454 2.15055 2.15060 2.20612 2.30364 2.30373 2.30378 2.41954 2.45722 2.46754 2.46766 2.50688 2.50703 2.51575 2.51734 2.51746 2.61088 2.61806 2.61822 2.61958 2.63591 2.67723 2.67727 2.69341 2.69346 2.73460 2.73468 2.73875 2.73877 2.76963 2.78605 2.78610 2.79797 2.82216 2.82228 2.82423 2.84362 2.84364 2.87763 2.87774 2.89075 2.89510 2.93226 2.93615 2.95365 2.95377 2.97493 2.97495 2.99289 2.99303 3.01163 3.03041 3.07525 3.07536 3.07984 3.12023 3.14050 3.14509 3.14514 3.16273 3.16281 3.20239 3.20940 3.20944 3.22027 3.23940 3.25378 3.25390 3.26712 3.27025 3.28204 3.28712 3.28761 3.28775 3.29812 3.29813 3.32477 3.32485 3.35896 3.36117 3.36119 3.38492 3.38512 3.42193 3.42205 3.42286 3.45037 3.47754 3.47770 3.51548 3.52309 3.52490 3.52502 3.54512 3.54518 3.54523 3.56215 3.56224 3.57334 3.57582 3.59585 3.59592 3.60561 3.60567 3.60910 3.60923 3.62320 3.62322 3.66573 3.69388 3.69397 3.71765 3.71786 3.72212 3.74438 3.75590 3.75604 3.78881 3.82575 3.82581 3.82883 3.84234 3.84249 3.87435 3.87480 3.92236 3.93086 3.93099 3.94600 3.94608 3.96004 3.96802 3.96812 3.99799 4.01531 4.01537 4.02649 4.02660 4.03680 4.05076 4.05081 4.06209 4.06621 4.06629 4.09154 4.09323 4.09332 4.13302 4.14141 4.14143 4.14857 4.19863 4.19894 4.21209 4.23263 4.23268 4.24507 4.25989 4.27559 4.27581 4.28740 4.29479 4.29484 4.30273 4.30760 4.30764 4.36637 4.36646 4.36747 4.36760 4.38030 4.39100 4.39106 4.40962 4.42577 4.42584 4.42823 4.45636 4.45643 4.48591 4.48595 4.48704 4.50889 4.56599 4.58033 4.58037 4.60997 4.63752 4.64159 4.64162 4.68125 4.68133 4.69914 4.70015 4.70025 4.75604 4.75610 4.76851 4.76865 4.79431 4.83413 4.84693 4.84715 4.85140 4.88063 4.88289 4.92747 4.92751 4.95803 4.95817 4.96858 5.00186 5.00192 5.01785 5.07856 5.07866 5.10793 5.10803 5.11403 5.12927 5.15745 5.15751 5.20757 5.20773 5.23282 5.23297 5.25445 5.25457 5.28970 5.29010 5.29661 5.29706 5.34719 5.36116 5.36189 5.37959 5.37971 5.40932 5.40938 5.43547 5.43558 5.43636 5.46047 5.50914 5.52866 5.52870 5.55713 5.62215 5.62775 5.63267 5.63278 5.66746 5.66752 5.68145 5.70765 5.70781 5.73248 5.74454 5.74475 5.76751 5.87127 5.87135 5.94216 5.99195 5.99216 6.00034 22.78102 23.40960 23.40963 23.46651 23.58367 23.58383 23.59286 23.74461 23.87964 2-A. -0.8089 -0.0001 0.0000 0.8089 -62.3274 -56.8552 -56.8558 -0.0005 -0.0007 -0.0003 -3.6479 1.8243 1.8237 -0.0005 -0.0007 -0.0003 -15.2179 -0.8898 -4.6747 -0.4434 -0.0031 -0.0012 -0.4419 0.8900 4.6726 -0.0009 -798.6785 -421.5433 -421.4267 -0.0143 -0.0068 -0.1396 -0.0054 -0.4697 0.0035 -186.3288 -186.3077 -140.4892 0.0015 0.4726 0.1326 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= 548 548 548 548 548 MxSgAt= 24 MxSgA2= 24. 1 open 1 0 1 -351.691683475559 -351.748419019108 -0.056735543549 -351.794056208500 -0.045637189392 -351.808495544254 -0.014439335754 -351.810112277753 -0.001616733500 -351.811010734523 -0.000898456770 -351.811289756769 -0.000279022246 -351.811347175195 -0.000057418426 -351.811365802656 -0.000018627462 -351.811372820344 -0.000007017687 -351.811373724433 -0.000000904089 -351.811280329424 0.000093395009 -351.811282077121 -0.000001747697 -351.811282109691 -0.000000032569 -351.811282120533 -0.000000010842 -351.811282126239 -0.000000005706 -351.811282128013 -0.000000001774 -351.811282128890 -0.000000000877 -351.811282129156 -0.000000000266 -351.811282129226 -0.000000000070 -351.811282129242 -0.000000000016 -351.811282129 21 0.7827 3.496158362763e+02 -1.782285267076e+03 5.970154866382e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68718832815 LenY= 68718530865 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. 0.7827 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 C C C C H H H H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.07847 0.01461 0.07858 -0.02210 0.07850 -0.02208 0.08251 -0.02209 -0.00044 -0.00045 -0.00045 -0.00044 0.00102 0.00101 -0.00044 -0.00045 0.00101 0.00102 0.00102 0.00101 0.16972 -0.00872 -0.00873 -0.00872 88.21334 16.41964 88.33592 -24.83918 88.25371 -24.81664 92.76070 -24.82921 -1.96463 -1.99554 -1.99368 -1.96791 4.57616 4.52152 -1.95983 -1.99701 4.53085 4.57318 4.57531 4.52657 190.79861 -38.97537 -39.00557 -38.99166 31.47671 5.85894 31.52045 -8.86324 31.49112 -8.85519 33.09933 -8.85968 -0.70103 -0.71206 -0.71139 -0.70220 1.63289 1.61339 -0.69932 -0.71258 1.61672 1.63182 1.63258 1.61519 68.08169 -13.90738 -13.91816 -13.91319 29.42480 5.47700 29.46569 -8.28546 29.43827 -8.27794 30.94164 -8.28213 -0.65533 -0.66564 -0.66502 -0.65643 1.52644 1.50822 -0.65373 -0.66613 1.51133 1.52545 1.52616 1.50990 63.64357 -13.00078 -13.01086 -13.00622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.000094 -0.143899 -0.000141 -0.003026 -0.000121 -0.003044 0.477265 -0.003028 0.000125 0.000109 0.000108 0.000123 -0.001048 -0.001043 0.000122 0.000108 -0.001044 -0.001048 -0.001050 -0.001045 0.851741 0.001131 0.001114 0.001120 0.017564 0.071969 0.010896 0.002157 -0.028243 -0.000181 -0.238629 0.002552 -0.002598 0.005726 -0.003900 0.005826 -0.000684 0.004785 -0.003404 -0.001990 -0.003703 -0.002973 0.005233 0.000488 -0.425875 0.031797 0.020667 -0.054135 -0.017471 0.071930 -0.010755 0.000869 0.028365 0.003225 -0.238636 0.000476 0.002472 -0.005835 0.003792 -0.005949 0.001732 -0.003742 0.003282 0.001882 0.004747 0.004021 -0.004183 0.000557 -0.425865 -0.032927 -0.021781 0.053015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.012057 0.000003 -0.011071 0.003896 -0.000985 0.000333 -0.000136 -0.004235 -0.001458 -0.001762 0.001283 0.001692 0.001514 0.002086 -0.000236 0.000475 -0.000389 0.000653 -0.002164 -0.001697 0.000471 -0.012590 0.011740 0.000868 -0.005821 -0.000082 -0.007496 0.002638 0.013362 -0.004699 0.000123 0.002052 0.001115 0.000464 0.001291 0.000704 0.001627 0.000756 -0.001816 -0.001757 -0.002185 -0.002127 0.000498 0.001426 0.000023 0.006305 0.007736 -0.014043 -0.022521 -0.000006 0.026457 0.001572 -0.003896 -0.000217 -0.000006 -0.001349 -0.005330 0.001106 0.004463 0.000458 0.004737 0.002418 0.004864 -0.005559 0.002479 -0.003418 -0.001320 -0.004901 0.000006 -0.043177 0.049614 -0.006454 -0.0027 0.4399 0.898 0.9303 -0.3283 0.1636 0.3668 0.8359 -0.4083 -0.0285 -0.0054 0.0339 -3.822 -0.721 4.543 -1.364 -0.257 1.621 -1.275 -0.241 1.516 1 C 13 1.0 -0.0 4.0E-4 -4.0E-4 0.1353 0.9908 1.0E-4 0.9908 -0.1353 -0.1439 0.0719 0.072 -19.31 9.652 9.658 -6.89 3.444 3.446 -6.441 3.22 3.221 2 C 13 0.0021 -0.5569 0.8305 0.9308 0.3047 0.2019 -0.3655 0.7726 0.519 -0.0285 -0.0054 0.0339 -3.827 -0.723 4.55 -1.365 -0.258 1.624 -1.276 -0.241 1.518 3 C 13 0.8811 -0.3909 -0.2663 0.0022 -0.5596 0.8287 0.473 0.7307 0.4922 -0.0056 -2.0E-4 0.0057 -0.745 -0.025 0.77 -0.266 -0.009 0.275 -0.249 -0.008 0.257 4 C 13 0.0027 0.9977 0.0677 0.9305 0.0222 -0.3657 0.3664 -0.064 0.9283 -0.0285 -0.0054 0.0339 -3.826 -0.724 4.55 -1.365 -0.258 1.624 -1.276 -0.242 1.518 5 C 13 0.8817 -0.0355 0.4705 0.0036 0.9977 0.0684 -0.4718 -0.0586 0.8798 -0.0056 -2.0E-4 0.0058 -0.747 -0.026 0.773 -0.266 -0.009 0.276 -0.249 -0.009 0.258 6 C 13 -1.0E-4 0.4687 0.8834 2.0E-4 0.8834 -0.4687 1.0 -2.0E-4 2.0E-4 -0.2386 -0.2386 0.4773 -32.023 -32.021 64.044 -11.427 -11.426 22.853 -10.682 -10.681 21.363 7 C 13 0.8811 0.4264 -0.2045 -0.0032 0.4377 0.8991 -0.4729 0.7916 -0.3871 -0.0056 -2.0E-4 0.0057 -0.745 -0.025 0.77 -0.266 -0.009 0.275 -0.249 -0.008 0.257 8 C 13 0.1071 0.8487 0.5178 0.9572 0.0528 -0.2846 0.2689 -0.5262 0.8067 -0.006 -3.0E-4 0.0063 -3.219 -0.153 3.372 -1.149 -0.055 1.203 -1.074 -0.051 1.125 9 H 1 -0.1064 -0.1091 0.9883 0.9577 0.256 0.1314 -0.2673 0.9605 0.0773 -0.006 -3.0E-4 0.0063 -3.205 -0.159 3.364 -1.144 -0.057 1.201 -1.069 -0.053 1.122 10 H 1 -0.1063 0.9102 -0.4003 0.9579 -0.0142 -0.2868 0.2667 0.414 0.8703 -0.006 -3.0E-4 0.0063 -3.208 -0.159 3.367 -1.145 -0.057 1.201 -1.07 -0.053 1.123 11 H 1 -0.1073 -0.0231 0.994 0.9573 -0.2723 0.0971 0.2684 0.9619 0.0513 -0.006 -3.0E-4 0.0063 -3.22 -0.153 3.373 -1.149 -0.055 1.204 -1.074 -0.051 1.125 12 H 1 -0.0695 0.7973 -0.5996 0.9527 -0.1253 -0.277 0.296 0.5905 0.7508 -0.0044 -0.0017 0.0061 -2.336 -0.918 3.254 -0.834 -0.328 1.161 -0.779 -0.306 1.085 13 H 1 -0.0696 -0.2393 0.9684 0.9528 -0.3035 -0.0065 0.2955 0.9223 0.2491 -0.0044 -0.0017 0.0061 -2.345 -0.914 3.258 -0.837 -0.326 1.163 -0.782 -0.305 1.087 14 H 1 -0.1072 0.8726 -0.4766 0.9574 0.2199 0.1873 -0.2682 0.4362 0.859 -0.006 -3.0E-4 0.0063 -3.218 -0.153 3.372 -1.148 -0.055 1.203 -1.074 -0.051 1.125 15 H 1 0.1067 0.8015 0.5884 0.9578 -0.2417 0.1555 -0.2669 -0.547 0.7934 -0.006 -3.0E-4 0.0063 -3.206 -0.159 3.364 -1.144 -0.057 1.2 -1.069 -0.053 1.122 16 H 1 -0.0692 0.9585 -0.2766 0.9528 0.1456 0.2664 -0.2956 0.2451 0.9233 -0.0044 -0.0017 0.0061 -2.342 -0.915 3.257 -0.836 -0.326 1.162 -0.781 -0.305 1.086 17 H 1 0.0697 0.9177 0.391 0.9526 -0.1776 0.2471 -0.2962 -0.3553 0.8866 -0.0044 -0.0017 0.0061 -2.337 -0.919 3.255 -0.834 -0.328 1.162 -0.78 -0.306 1.086 18 H 1 -0.0701 0.1203 0.9903 0.9527 0.3023 0.0307 -0.2957 0.9456 -0.1358 -0.0044 -0.0017 0.0061 -2.336 -0.918 3.254 -0.834 -0.328 1.161 -0.779 -0.306 1.086 19 H 1 0.0697 0.7188 0.6917 0.9529 0.1572 -0.2593 -0.2951 0.6772 -0.674 -0.0044 -0.0017 0.0061 -2.343 -0.914 3.257 -0.836 -0.326 1.162 -0.782 -0.305 1.087 20 H 1 -3.0E-4 0.9072 -0.4206 -2.0E-4 0.4206 0.9072 1.0 4.0E-4 0.0 -0.4259 -0.4259 0.8517 -57.149 -57.147 114.295 -20.392 -20.391 40.783 -19.063 -19.062 38.125 21 C 13 -1.0E-4 0.4473 0.8944 0.9696 0.2188 -0.1093 -0.2446 0.8672 -0.4338 -0.0545 -0.0024 0.0569 -29.092 -1.292 30.384 -10.381 -0.461 10.842 -9.704 -0.431 10.135 22 H 1 2.0E-4 -0.5508 0.8346 0.9697 -0.2037 -0.1346 0.2442 0.8094 0.5341 -0.0545 -0.0024 0.0569 -29.089 -1.295 30.384 -10.38 -0.462 10.842 -9.703 -0.432 10.135 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 C C C C H H H H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.07847 0.01461 0.07858 -0.02210 0.07850 -0.02208 0.08251 -0.02209 -0.00044 -0.00045 -0.00045 -0.00044 0.00102 0.00101 -0.00044 -0.00045 0.00101 0.00102 0.00102 0.00101 0.16972 -0.00872 -0.00873 -0.00872 88.21334 16.41964 88.33592 -24.83918 88.25371 -24.81664 92.76070 -24.82921 -1.96463 -1.99554 -1.99368 -1.96791 4.57616 4.52152 -1.95983 -1.99701 4.53085 4.57318 4.57531 4.52657 190.79861 -38.97537 -39.00557 -38.99166 31.47671 5.85894 31.52045 -8.86324 31.49112 -8.85519 33.09933 -8.85968 -0.70103 -0.71206 -0.71139 -0.70220 1.63289 1.61339 -0.69932 -0.71258 1.61672 1.63182 1.63258 1.61519 68.08169 -13.90738 -13.91816 -13.91319 29.42480 5.47700 29.46569 -8.28546 29.43827 -8.27794 30.94164 -8.28213 -0.65533 -0.66564 -0.66502 -0.65643 1.52644 1.50822 -0.65373 -0.66613 1.51133 1.52545 1.52616 1.50990 63.64357 -13.00078 -13.01086 -13.00622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.000094 -0.143899 -0.000141 -0.003026 -0.000121 -0.003044 0.477265 -0.003028 0.000125 0.000109 0.000108 0.000123 -0.001048 -0.001043 0.000122 0.000108 -0.001044 -0.001048 -0.001050 -0.001045 0.851741 0.001131 0.001114 0.001120 0.017564 0.071969 0.010896 0.002157 -0.028243 -0.000181 -0.238629 0.002552 -0.002598 0.005726 -0.003900 0.005826 -0.000684 0.004785 -0.003404 -0.001990 -0.003703 -0.002973 0.005233 0.000488 -0.425875 0.031797 0.020667 -0.054135 -0.017471 0.071930 -0.010755 0.000869 0.028365 0.003225 -0.238636 0.000476 0.002472 -0.005835 0.003792 -0.005949 0.001732 -0.003742 0.003282 0.001882 0.004747 0.004021 -0.004183 0.000557 -0.425865 -0.032927 -0.021781 0.053015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.012057 0.000003 -0.011071 0.003896 -0.000985 0.000333 -0.000136 -0.004235 -0.001458 -0.001762 0.001283 0.001692 0.001514 0.002086 -0.000236 0.000475 -0.000389 0.000653 -0.002164 -0.001697 0.000471 -0.012590 0.011740 0.000868 -0.005821 -0.000082 -0.007496 0.002638 0.013362 -0.004699 0.000123 0.002052 0.001115 0.000464 0.001291 0.000704 0.001627 0.000756 -0.001816 -0.001757 -0.002185 -0.002127 0.000498 0.001426 0.000023 0.006305 0.007736 -0.014043 -0.022521 -0.000006 0.026457 0.001572 -0.003896 -0.000217 -0.000006 -0.001349 -0.005330 0.001106 0.004463 0.000458 0.004737 0.002418 0.004864 -0.005559 0.002479 -0.003418 -0.001320 -0.004901 0.000006 -0.043177 0.049614 -0.006454 -0.0027 0.4399 0.898 0.9303 -0.3283 0.1636 0.3668 0.8359 -0.4083 -0.0285 -0.0054 0.0339 -3.822 -0.721 4.543 -1.364 -0.257 1.621 -1.275 -0.241 1.516 1 C 13 1.0 -0.0 4.0E-4 -4.0E-4 0.1353 0.9908 1.0E-4 0.9908 -0.1353 -0.1439 0.0719 0.072 -19.31 9.652 9.658 -6.89 3.444 3.446 -6.441 3.22 3.221 2 C 13 0.0021 -0.5569 0.8305 0.9308 0.3047 0.2019 -0.3655 0.7726 0.519 -0.0285 -0.0054 0.0339 -3.827 -0.723 4.55 -1.365 -0.258 1.624 -1.276 -0.241 1.518 3 C 13 0.8811 -0.3909 -0.2663 0.0022 -0.5596 0.8287 0.473 0.7307 0.4922 -0.0056 -2.0E-4 0.0057 -0.745 -0.025 0.77 -0.266 -0.009 0.275 -0.249 -0.008 0.257 4 C 13 0.0027 0.9977 0.0677 0.9305 0.0222 -0.3657 0.3664 -0.064 0.9283 -0.0285 -0.0054 0.0339 -3.826 -0.724 4.55 -1.365 -0.258 1.624 -1.276 -0.242 1.518 5 C 13 0.8817 -0.0355 0.4705 0.0036 0.9977 0.0684 -0.4718 -0.0586 0.8798 -0.0056 -2.0E-4 0.0058 -0.747 -0.026 0.773 -0.266 -0.009 0.276 -0.249 -0.009 0.258 6 C 13 -1.0E-4 0.4687 0.8834 2.0E-4 0.8834 -0.4687 1.0 -2.0E-4 2.0E-4 -0.2386 -0.2386 0.4773 -32.023 -32.021 64.044 -11.427 -11.426 22.853 -10.682 -10.681 21.363 7 C 13 0.8811 0.4264 -0.2045 -0.0032 0.4377 0.8991 -0.4729 0.7916 -0.3871 -0.0056 -2.0E-4 0.0057 -0.745 -0.025 0.77 -0.266 -0.009 0.275 -0.249 -0.008 0.257 8 C 13 0.1071 0.8487 0.5178 0.9572 0.0528 -0.2846 0.2689 -0.5262 0.8067 -0.006 -3.0E-4 0.0063 -3.219 -0.153 3.372 -1.149 -0.055 1.203 -1.074 -0.051 1.125 9 H 1 -0.1064 -0.1091 0.9883 0.9577 0.256 0.1314 -0.2673 0.9605 0.0773 -0.006 -3.0E-4 0.0063 -3.205 -0.159 3.364 -1.144 -0.057 1.201 -1.069 -0.053 1.122 10 H 1 -0.1063 0.9102 -0.4003 0.9579 -0.0142 -0.2868 0.2667 0.414 0.8703 -0.006 -3.0E-4 0.0063 -3.208 -0.159 3.367 -1.145 -0.057 1.201 -1.07 -0.053 1.123 11 H 1 -0.1073 -0.0231 0.994 0.9573 -0.2723 0.0971 0.2684 0.9619 0.0513 -0.006 -3.0E-4 0.0063 -3.22 -0.153 3.373 -1.149 -0.055 1.204 -1.074 -0.051 1.125 12 H 1 -0.0695 0.7973 -0.5996 0.9527 -0.1253 -0.277 0.296 0.5905 0.7508 -0.0044 -0.0017 0.0061 -2.336 -0.918 3.254 -0.834 -0.328 1.161 -0.779 -0.306 1.085 13 H 1 -0.0696 -0.2393 0.9684 0.9528 -0.3035 -0.0065 0.2955 0.9223 0.2491 -0.0044 -0.0017 0.0061 -2.345 -0.914 3.258 -0.837 -0.326 1.163 -0.782 -0.305 1.087 14 H 1 -0.1072 0.8726 -0.4766 0.9574 0.2199 0.1873 -0.2682 0.4362 0.859 -0.006 -3.0E-4 0.0063 -3.218 -0.153 3.372 -1.148 -0.055 1.203 -1.074 -0.051 1.125 15 H 1 0.1067 0.8015 0.5884 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 19-Jun-2026 0 Title Card Required 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-351.8112821 S2=0.782673 S2-1=0. S2A=0.750243 RMSD=8.751e-09 Dipole=-0.3182493,-0.0000496,0.0000038 Quadrupole=-2.7121318,1.3562915,1.3558403,-0.0003606,-0.0005142,-0.0002033 PG=C01 [X(C9H15)] 0 0.346912 1.382428 -0.682519 0 0.491673 0.000085 0.000002 0 0.34667 -1.282763 -0.855568 0 -1.204215 -1.272301 -0.843192 0 0.346282 -0.099876 1.538767 0 -1.204497 -0.093861 1.523024 0 -1.21599 0.000169 -0.000333 0 -1.203732 1.366523 -0.680523 0 0.805039 1.408772 -1.683382 0 0.797763 2.193195 -0.089446 0 0.798153 -1.175679 -1.854086 0 0.803989 -2.162576 -0.376979 0 -1.673507 -1.157037 -1.832168 0 -1.666963 -2.13898 -0.346884 0 0.804215 0.753825 2.062087 0 0.796969 -1.018798 1.944641 0 -1.667541 0.768846 2.025941 0 -1.673671 -1.008349 1.917005 0 -1.673098 2.165189 -0.085993 0 -1.666084 1.370609 -1.679423 0 2.699147 -0.000205 0.000089 0 2.934131 -0.955508 0.477945 0 2.933366 0.891479 0.5885 0 2.933733 0.063808 -1.066239