Gaussian 16 19-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 30 31 430 (5D, 7F) def2TZVPP 57 C1[X(C8H13)] UwB97XD def2TZVPP Stability #p uwb97xd def2tzvpp pop=nboread Stable=Opt 96.0856 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5627,-.0416,-.0145;-.2187,-.8067,1.2329;.6753,-1.1093,.0736;1.9482,-.3236,-.141;1.5908,1.1554,.1341;.1109,1.2981,-.277;-.377,-1.1772,-.9845;-.9313,-1.5822,1.5473;.203,-.2478,2.0762;2.7688,-.6752,.5031;2.2812,-.4583,-1.1822;2.2533,1.8637,-.387;1.6978,1.3672,1.21;-.3904,2.1131,.2648;.0199,1.5307,-1.3499;-.0793,-.9179,-2.0076;-1.1099,-1.9968,-.9418;-2.7927,.5436,.013;-2.8887,1.0439,-.9537;-2.8321,1.1773,.9022;-3.2357,-.451,.0983; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-257021.inp" -scrdir="/home/foo/scratch/" cpu=64-127 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 12 12 12 12 12 12 12 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 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 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 483 A 430 A 629 483 385.2153447652 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 -0.0144684618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5627,-.0416,-.0145;-.2187,-.8067,1.2329;.6753,-1.1093,.0736;1.9482,-.3236,-.141;1.5907,1.1554,.1341;.1109,1.2981,-.277;-.377,-1.1772,-.9845;-.9313,-1.5822,1.5473;.203,-.2478,2.0762;2.7688,-.6752,.5031;2.2812,-.4583,-1.1821;2.2533,1.8637,-.387;1.6978,1.3672,1.21;-.3904,2.1131,.2648;.0199,1.5307,-1.3499;-.0793,-.9179,-2.0076;-1.1099,-1.9968,-.9418;-2.7928,.5436,.013;-2.8887,1.0439,-.9537;-2.8321,1.1773,.9022;-3.2357,-.451,.0983; 0.000000 1.503211 0.000000 1.637177 1.494893 0.000000 2.529828 2.610845 1.511170 0.000000 2.468207 2.886382 2.443423 1.546204 0.000000 1.522279 2.611217 2.497375 2.454370 1.542501 0.000000 1.505017 2.253714 1.493876 2.616626 3.250273 2.620253 0.000000 2.224564 1.099146 2.230843 3.567387 3.981514 3.565176 2.623256 0.000000 2.235954 1.096047 2.230549 2.822643 2.768796 2.816975 3.250834 1.829511 0.000000 3.430474 3.078174 2.180727 1.100871 2.207935 3.401006 3.515837 3.950188 3.039839 0.000000 3.102432 3.493364 2.140040 1.101381 2.193933 2.935093 2.760829 4.362763 3.870403 1.767704 0.000000 3.420316 3.983212 3.397188 2.222132 1.101032 2.218514 4.064796 5.075221 3.837877 2.739388 2.454572 0.000000 2.931493 2.898156 2.910281 2.178698 1.101755 2.175770 3.949000 3.965488 2.364902 2.412122 3.065194 1.762265 0.000000 2.179521 3.080873 3.399388 3.401601 2.204340 1.099559 3.519520 3.948775 3.034245 4.220391 3.980381 2.734206 2.410382 0.000000 2.143559 3.491593 3.070079 2.935637 2.193342 1.101648 2.761090 4.357643 3.864511 3.981956 3.016271 2.454790 3.065148 1.764935 0.000000 2.230280 3.245398 2.222067 2.819224 3.416777 2.818127 1.096625 3.715473 4.147987 3.804482 2.542577 3.975484 4.328112 3.800994 2.537286 0.000000 2.232062 2.634305 2.237292 3.576650 4.287988 3.576090 1.100276 2.529671 3.726985 4.344891 3.731508 5.149936 4.881523 4.343346 3.726385 1.833600 0.000000 2.305724 3.152306 3.842270 4.822053 4.427634 3.014048 3.129213 3.215299 3.722529 5.714583 5.308264 5.231157 4.719719 2.880650 3.277649 3.685337 3.193331 0.000000 2.733245 3.915926 4.288765 5.091738 4.610976 3.085466 3.353006 4.121008 4.517378 6.089717 5.388608 5.237653 5.081494 2.978190 2.975564 3.584977 3.522800 1.092690 0.000000 2.734221 3.297733 4.268069 5.117781 4.489070 3.172710 3.889787 3.412303 3.552526 5.912753 5.758961 5.290934 4.544247 2.691459 3.651138 4.520443 4.054732 1.092573 1.861523 0.000000 2.706529 3.242815 3.966071 5.190961 5.086871 3.794717 3.141949 2.947761 3.972102 6.022286 5.663583 5.976809 5.374079 3.833836 4.077192 3.823049 2.826719 1.092139 1.860604 1.860230 0.000000 C8H13(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 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5627,-.0416,-.0145;-.2187,-.8067,1.2329;.6753,-1.1093,.0736;1.9482,-.3236,-.141;1.5907,1.1554,.1341;.1109,1.2981,-.277;-.377,-1.1772,-.9845;-.9313,-1.5822,1.5473;.203,-.2478,2.0762;2.7688,-.6752,.5031;2.2812,-.4583,-1.1821;2.2533,1.8637,-.387;1.6978,1.3672,1.21;-.3904,2.1131,.2648;.0199,1.5307,-1.3499;-.0793,-.9179,-2.0076;-1.1099,-1.9968,-.9418;-2.7928,.5436,.013;-2.8887,1.0439,-.9537;-2.8321,1.1773,.9022;-3.2357,-.451,.0983; 3.2983787 1.7952973 1.5095706 -10.31030 -10.30027 -10.29826 -10.29661 -10.28909 -10.28831 -10.28557 -10.27147 -1.03016 -0.88040 -0.81167 -0.78653 -0.76025 -0.70386 -0.64364 -0.61293 -0.58115 -0.55864 -0.50983 -0.50707 -0.49092 -0.47873 -0.47831 -0.45069 -0.44932 -0.42693 -0.42151 -0.40923 -0.39264 -0.33280 -0.22995 0.10007 0.11812 0.13476 0.13791 0.14610 0.16470 0.16769 0.17310 0.17909 0.18337 0.19985 0.21055 0.21372 0.22540 0.23280 0.23621 0.25178 0.25635 0.26406 0.28436 0.29260 0.30108 0.30533 0.31467 0.32493 0.33656 0.34507 0.34757 0.35335 0.36807 0.39244 0.39808 0.43263 0.44298 0.45241 0.46313 0.46705 0.47335 0.48169 0.48707 0.49318 0.49586 0.49888 0.50507 0.50565 0.51540 0.52454 0.52942 0.53669 0.54476 0.55945 0.56860 0.57184 0.57425 0.58049 0.58822 0.60228 0.62262 0.62520 0.65915 0.67192 0.67732 0.70812 0.73426 0.75174 0.76002 0.77911 0.80038 0.83077 0.84934 0.85912 0.87840 0.89170 0.89893 0.92020 0.93606 0.95437 0.97054 0.97616 0.98403 0.98756 0.99630 0.99878 1.02271 1.03099 1.05341 1.05531 1.05924 1.09092 1.09810 1.10916 1.12942 1.13828 1.15249 1.15512 1.16550 1.17415 1.18580 1.19270 1.20348 1.21099 1.21507 1.22637 1.22962 1.25121 1.26913 1.28230 1.28955 1.30225 1.31218 1.33779 1.34851 1.35436 1.37507 1.38621 1.40698 1.41317 1.43168 1.44521 1.45215 1.46984 1.48070 1.49364 1.49820 1.51447 1.52376 1.52530 1.53128 1.54422 1.56553 1.57473 1.58076 1.58618 1.60275 1.61086 1.63168 1.64288 1.66354 1.66876 1.67239 1.68124 1.70311 1.72047 1.75102 1.77889 1.80041 1.81625 1.82138 1.83164 1.84756 1.86732 1.87022 1.89596 1.92819 1.93682 1.95434 2.02911 2.05632 2.11459 2.13375 2.15158 2.23135 2.23203 2.24853 2.26524 2.31679 2.35496 2.38151 2.44072 2.49047 2.50083 2.51739 2.53277 2.53555 2.57791 2.58701 2.59993 2.60847 2.64529 2.66390 2.68328 2.69814 2.69995 2.71359 2.73855 2.74732 2.76226 2.79960 2.81241 2.81765 2.82840 2.84263 2.84485 2.86483 2.87994 2.89430 2.89528 2.93289 2.93580 2.94267 2.95622 2.96627 2.98234 2.99318 3.00823 3.01012 3.02613 3.03350 3.08047 3.08286 3.10193 3.10616 3.12705 3.14165 3.14424 3.17057 3.18062 3.19841 3.21571 3.21823 3.23133 3.23827 3.26024 3.27886 3.28062 3.28924 3.29086 3.30278 3.31585 3.34687 3.35910 3.36133 3.36545 3.38898 3.39386 3.41579 3.43453 3.43973 3.45345 3.46969 3.49809 3.51000 3.52184 3.53667 3.54265 3.56039 3.57100 3.57762 3.59833 3.61579 3.62536 3.63694 3.64560 3.65195 3.66207 3.67518 3.69397 3.69875 3.70242 3.72891 3.74289 3.76443 3.77811 3.78038 3.79466 3.80396 3.83569 3.84688 3.86651 3.89268 3.89871 3.90786 3.91912 3.94858 3.96133 3.96873 3.97971 3.98567 3.99396 4.00773 4.01977 4.02540 4.03519 4.03956 4.04998 4.05937 4.07021 4.07733 4.09611 4.10023 4.11925 4.13015 4.14541 4.15511 4.16263 4.16727 4.18566 4.19254 4.20237 4.21533 4.22450 4.23678 4.24650 4.26371 4.28673 4.29778 4.31229 4.31971 4.34634 4.35198 4.36774 4.38676 4.39900 4.41596 4.42390 4.45440 4.46052 4.48006 4.49690 4.52296 4.53959 4.54815 4.58635 4.59503 4.60610 4.64056 4.66460 4.68265 4.69380 4.70148 4.71926 4.74383 4.77656 4.79029 4.81112 4.81744 4.83770 4.87407 4.88937 4.92932 4.93657 4.94297 4.95597 4.98090 4.99985 5.00197 5.01727 5.03238 5.05836 5.06715 5.08200 5.09234 5.10008 5.12621 5.15748 5.16382 5.18274 5.21351 5.21988 5.24829 5.27542 5.29077 5.31049 5.32939 5.36165 5.38526 5.39517 5.40496 5.44669 5.45020 5.47051 5.47633 5.49668 5.54784 5.56543 5.56930 5.57979 5.59883 5.61209 5.62617 5.65561 5.68373 5.68841 5.70597 5.75731 5.81555 5.83252 5.85269 5.85709 5.89004 5.93422 22.79668 23.03763 23.32882 23.49852 23.52151 23.63941 23.64983 23.69667 -10.31136 -10.29793 -10.29649 -10.29620 -10.28934 -10.28816 -10.28538 -10.26086 -1.02587 -0.87951 -0.80946 -0.78483 -0.72675 -0.70260 -0.64130 -0.60756 -0.58009 -0.55744 -0.50845 -0.50560 -0.48944 -0.46908 -0.46840 -0.44950 -0.44388 -0.42534 -0.41747 -0.40885 -0.38924 -0.29390 0.02400 0.10259 0.12665 0.13665 0.14446 0.14654 0.16512 0.16832 0.17408 0.18018 0.18357 0.20074 0.21348 0.21499 0.22614 0.23600 0.23856 0.25316 0.25817 0.26516 0.28509 0.29571 0.30363 0.30821 0.32119 0.33039 0.33880 0.34550 0.35181 0.35512 0.37452 0.39733 0.39838 0.43317 0.44517 0.45310 0.46565 0.46802 0.47376 0.48242 0.49091 0.49364 0.49725 0.49978 0.50580 0.50709 0.51622 0.52574 0.53350 0.54048 0.54695 0.56081 0.57254 0.57406 0.57587 0.58576 0.59058 0.60337 0.62469 0.62750 0.66164 0.67385 0.67866 0.71324 0.73499 0.75449 0.76180 0.78055 0.80259 0.83213 0.85049 0.86419 0.88033 0.89344 0.90060 0.92213 0.93728 0.95516 0.97265 0.97826 0.98551 0.99281 0.99811 1.00919 1.02616 1.03381 1.05724 1.05876 1.06270 1.09186 1.10041 1.11116 1.13395 1.14033 1.15473 1.15818 1.16719 1.17832 1.18824 1.19481 1.20503 1.21348 1.21715 1.22955 1.23205 1.25722 1.27087 1.28409 1.29180 1.30365 1.31291 1.33942 1.35071 1.35740 1.37776 1.38807 1.40938 1.41606 1.43547 1.44858 1.45929 1.47188 1.48219 1.49523 1.50036 1.51605 1.52574 1.52786 1.53395 1.54668 1.56858 1.57771 1.58147 1.58997 1.60604 1.61408 1.63400 1.64968 1.66892 1.67217 1.67439 1.68277 1.70461 1.72260 1.75243 1.77996 1.80232 1.81839 1.82986 1.83706 1.84995 1.86886 1.87340 1.90010 1.93232 1.93875 1.95978 2.03219 2.05838 2.12204 2.13862 2.15446 2.23257 2.23473 2.25082 2.27160 2.32004 2.35798 2.38442 2.44555 2.49244 2.50338 2.51946 2.53488 2.53742 2.57942 2.58941 2.60329 2.61022 2.64728 2.66650 2.68527 2.70081 2.70269 2.71569 2.74050 2.75152 2.76670 2.80366 2.81463 2.82003 2.83389 2.84639 2.84772 2.86838 2.88622 2.89581 2.90981 2.93750 2.93877 2.94518 2.95914 2.96960 2.98595 3.00244 3.01537 3.01826 3.02998 3.04414 3.08406 3.08785 3.10542 3.11447 3.12896 3.14507 3.14893 3.17302 3.18467 3.20185 3.21861 3.22397 3.23578 3.24092 3.26434 3.28084 3.28360 3.29429 3.30108 3.31269 3.32172 3.35138 3.36208 3.36718 3.37421 3.39482 3.39850 3.41791 3.44196 3.44369 3.45885 3.47639 3.49977 3.51087 3.52397 3.54081 3.54671 3.56245 3.57238 3.58237 3.60565 3.62262 3.63184 3.64368 3.65421 3.65919 3.66406 3.68077 3.69724 3.70082 3.70575 3.73194 3.74518 3.76716 3.77985 3.78264 3.79708 3.81154 3.83685 3.84976 3.86871 3.89395 3.90009 3.90939 3.92162 3.94995 3.96480 3.97097 3.98111 3.98828 3.99645 4.00975 4.02075 4.02853 4.03701 4.04064 4.05070 4.06276 4.07201 4.07814 4.09918 4.10171 4.12077 4.13139 4.14616 4.15588 4.16450 4.16934 4.18676 4.19425 4.20383 4.21755 4.22717 4.23793 4.24815 4.26480 4.28857 4.29862 4.31338 4.32094 4.34821 4.35400 4.36932 4.38780 4.39985 4.41722 4.42440 4.45557 4.46212 4.48163 4.49762 4.52361 4.54127 4.54931 4.58721 4.59614 4.60714 4.64249 4.67182 4.68587 4.70156 4.70771 4.72447 4.74547 4.77756 4.79122 4.81209 4.81845 4.83959 4.87623 4.89069 4.93175 4.93765 4.94480 4.95723 4.98308 5.00329 5.00781 5.01982 5.04038 5.06137 5.07289 5.08399 5.09480 5.10264 5.12757 5.15805 5.16561 5.18525 5.21476 5.22130 5.25319 5.28317 5.29427 5.31098 5.33092 5.36243 5.38752 5.40286 5.41450 5.44741 5.45108 5.47135 5.47745 5.50181 5.54918 5.56837 5.57534 5.58544 5.60179 5.61319 5.62666 5.65654 5.68420 5.68893 5.70669 5.75768 5.81605 5.84118 5.85390 5.85883 5.89067 5.93458 22.79925 23.03892 23.32976 23.49897 23.52771 23.64462 23.65068 23.70159 2-A. 1.0367 0.5781 -0.1461 1.1959 -54.7040 -52.5371 -48.8095 2.4738 -0.2087 0.2715 -2.6871 -0.5202 3.2074 2.4738 -0.2087 0.2715 20.8171 5.1546 -0.9876 -3.7635 -4.1107 0.0079 1.6783 1.3102 -0.1814 0.0400 -841.4477 -381.4700 -208.0485 20.3856 0.6653 13.0006 0.8591 0.1438 1.6005 -189.9031 -162.2614 -96.7005 -2.3144 -2.5745 0.0375 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= 482 482 482 482 482 MxSgAt= 21 MxSgA2= 21. 1 open 1 0 1 -312.418069510720 -312.469230098572 -0.051160587852 -312.512763156019 -0.043533057447 -312.523738724330 -0.010975568312 -312.524768626702 -0.001029902372 -312.525433307086 -0.000664680384 -312.525542046371 -0.000108739285 -312.525570129977 -0.000028083605 -312.525525524659 0.000044605317 -312.525528213262 -0.000002688602 -312.525529139012 -0.000000925751 -312.525529550137 -0.000000411125 -312.525530190680 -0.000000640543 -312.525530236363 -0.000000045683 -312.525530239716 -0.000000003353 -312.525530240224 -0.000000000508 -312.525530240381 -0.000000000157 -312.525530240408 -0.000000000028 -312.525530240 18 0.7790 3.105814681754e+02 -1.493668482477e+03 4.853606077575e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68718974452 LenY= 68718740680 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. 0.7790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.04993 -0.00258 0.02783 -0.00768 0.00730 0.00438 -0.00110 0.00210 -0.00027 0.00444 0.00035 -0.00018 -0.00010 -0.00127 -0.00030 -0.00032 0.00234 0.17546 -0.01026 -0.01023 -0.01065 56.13036 -2.89819 31.28733 -8.63426 8.20518 4.92324 -1.23537 9.37601 -1.20729 19.83734 1.55065 -0.80044 -0.44432 -5.66429 -1.35793 -1.43069 10.44557 197.25393 -45.85449 -45.71165 -47.61961 20.02871 -1.03415 11.16410 -3.08092 2.92781 1.75673 -0.44081 3.34559 -0.43079 7.07846 0.55331 -0.28562 -0.15854 -2.02116 -0.48454 -0.51051 3.72724 70.38511 -16.36202 -16.31105 -16.99186 18.72307 -0.96673 10.43633 -2.88008 2.73695 1.64222 -0.41207 3.12750 -0.40271 6.61703 0.51724 -0.26700 -0.14821 -1.88940 -0.45296 -0.47723 3.48427 65.79683 -15.29541 -15.24776 -15.88419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.116448 0.008671 -0.083128 0.003746 -0.012163 0.009109 0.005436 0.003814 -0.000323 0.005270 0.002887 0.000589 -0.000020 0.004532 0.002833 -0.001015 0.004126 0.866009 -0.003972 -0.004280 0.011688 0.055764 0.003339 0.263653 0.000002 0.021189 -0.002538 0.015811 -0.002842 -0.003230 -0.002414 -0.001908 0.001340 0.000865 0.001065 -0.001070 -0.004229 0.000566 -0.392936 -0.032927 -0.017501 0.047939 0.060683 -0.012010 -0.180525 -0.003748 -0.009026 -0.006571 -0.021247 -0.000972 0.003553 -0.002856 -0.000979 -0.001929 -0.000845 -0.005597 -0.001763 0.005244 -0.004693 -0.473072 0.036898 0.021781 -0.059627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.066457 -0.031016 -0.217277 0.001645 -0.005541 0.003177 -0.039858 -0.001962 -0.001697 0.002412 0.001827 0.001784 0.001398 0.005595 0.001867 -0.002950 -0.001037 -0.324653 -0.015695 -0.012771 0.027646 0.002122 0.014212 0.029522 -0.000074 -0.005566 -0.003408 -0.008870 -0.000363 0.003499 0.001320 -0.003693 -0.001000 0.001082 0.000945 -0.002766 -0.002616 -0.000141 -0.016562 0.003689 0.000412 -0.004099 -0.002628 -0.013011 -0.062180 -0.000714 0.006597 -0.002561 0.012421 -0.004639 0.002209 0.000405 -0.002232 -0.000475 0.001723 0.000924 -0.002011 0.000715 0.004406 0.003812 -0.048699 0.057469 -0.008672 0.9463 -0.3228 -0.0143 0.0458 0.0903 0.9949 0.3199 0.9421 -0.1003 -0.1392 0.0605 0.0786 -18.673 8.124 10.549 -6.663 2.899 3.764 -6.229 2.71 3.519 1 C 13 0.6769 0.7361 -0.0033 -0.2381 0.2233 0.9452 0.6965 -0.639 0.3264 -0.0251 -0.0187 0.0438 -3.372 -2.504 5.876 -1.203 -0.894 2.097 -1.125 -0.835 1.96 2 C 13 0.1763 0.2165 0.9602 0.8853 0.3917 -0.2508 -0.4304 0.8943 -0.1226 -0.1891 -0.1876 0.3767 -25.378 -25.177 50.556 -9.056 -8.984 18.039 -8.465 -8.398 16.864 3 C 13 -0.0323 0.1938 0.9805 -0.358 0.9137 -0.1924 0.9332 0.3572 -0.0399 -0.0039 -5.0E-4 0.0044 -0.522 -0.066 0.588 -0.186 -0.024 0.21 -0.174 -0.022 0.196 4 C 13 0.8034 0.014 0.5952 -0.5669 -0.288 0.7718 -0.1822 0.9575 0.2235 -0.0164 -0.0074 0.0238 -2.198 -0.993 3.191 -0.784 -0.354 1.139 -0.733 -0.331 1.065 5 C 13 0.1162 0.3648 0.9238 -0.3269 0.8923 -0.3113 0.9379 0.2658 -0.2229 -0.008 -0.0028 0.0108 -1.075 -0.377 1.452 -0.384 -0.134 0.518 -0.359 -0.126 0.484 6 C 13 0.6949 0.6734 -0.2523 0.3199 0.0248 0.9471 -0.6441 0.7388 0.1982 -0.03 -0.0239 0.0539 -4.022 -3.21 7.231 -1.435 -1.145 2.58 -1.341 -1.071 2.412 7 C 13 0.162 0.7736 0.6126 -0.4626 -0.4888 0.7396 0.8716 -0.4032 0.2787 -0.0069 0.0023 0.0046 -3.696 1.238 2.457 -1.319 0.442 0.877 -1.233 0.413 0.82 8 H 1 0.5138 0.766 -0.3863 0.7186 -0.6303 -0.2938 0.4685 0.1266 0.8743 -0.0055 -3.0E-4 0.0057 -2.925 -0.142 3.067 -1.044 -0.051 1.094 -0.976 -0.047 1.023 9 H 1 -0.1907 0.8901 -0.4141 -0.2479 0.3645 0.8976 0.9498 0.2738 0.1511 -0.0031 -0.0031 0.0062 -1.665 -1.631 3.295 -0.594 -0.582 1.176 -0.555 -0.544 1.099 10 H 1 0.2478 0.6032 0.7581 -0.56 0.7277 -0.396 0.7906 0.3263 -0.5181 -0.004 -0.0021 0.0061 -2.114 -1.12 3.234 -0.754 -0.4 1.154 -0.705 -0.374 1.079 11 H 1 0.3578 -0.054 0.9322 0.6834 -0.6652 -0.3009 0.6363 0.7447 -0.2011 -0.0023 -7.0E-4 0.003 -1.219 -0.377 1.597 -0.435 -0.135 0.57 -0.407 -0.126 0.533 12 H 1 -0.1599 -0.4571 0.8749 0.8466 -0.5193 -0.1166 0.5076 0.722 0.4701 -0.0019 -0.001 0.003 -1.037 -0.548 1.585 -0.37 -0.195 0.565 -0.346 -0.183 0.529 13 H 1 -0.0324 -0.1084 0.9936 -0.598 0.7986 0.0677 0.8008 0.592 0.0907 -0.0057 -0.003 0.0088 -3.057 -1.625 4.682 -1.091 -0.58 1.671 -1.02 -0.542 1.562 14 H 1 0.2149 0.4976 0.8404 -0.5384 0.7783 -0.3231 0.8148 0.383 -0.4351 -0.0037 -0.0015 0.0052 -1.953 -0.815 2.768 -0.697 -0.291 0.988 -0.651 -0.272 0.923 15 H 1 0.5325 0.8435 0.07 0.755 -0.5107 0.4113 -0.3828 0.1662 0.9088 -0.006 -4.0E-4 0.0065 -3.218 -0.237 3.455 -1.148 -0.085 1.233 -1.073 -0.079 1.153 16 H 1 -0.0346 -0.4963 0.8675 0.5078 0.7388 0.443 0.8608 -0.4559 -0.2264 -0.0072 0.0025 0.0047 -3.846 1.331 2.514 -1.372 0.475 0.897 -1.283 0.444 0.839 17 H 1 0.0414 0.1202 0.9919 0.2325 0.9643 -0.1266 0.9717 -0.2358 -0.012 -0.4733 -0.4717 0.945 -63.513 -63.298 126.81 -22.663 -22.586 45.249 -21.186 -21.114 42.299 18 C 13 0.2149 0.877 0.4298 0.9641 -0.1204 -0.2366 0.1557 -0.4652 0.8714 -0.0606 -0.0029 0.0636 -32.353 -1.557 33.91 -11.544 -0.555 12.1 -10.792 -0.519 11.311 19 H 1 0.1867 0.8053 -0.5627 0.9768 -0.0908 0.1942 -0.1053 0.5858 0.8036 -0.0606 -0.003 0.0636 -32.34 -1.607 33.946 -11.54 -0.573 12.113 -10.787 -0.536 11.323 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 C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.04993 -0.00258 0.02783 -0.00768 0.00730 0.00438 -0.00110 0.00210 -0.00027 0.00444 0.00035 -0.00018 -0.00010 -0.00127 -0.00030 -0.00032 0.00234 0.17546 -0.01026 -0.01023 -0.01065 56.13036 -2.89819 31.28733 -8.63426 8.20518 4.92324 -1.23537 9.37601 -1.20729 19.83734 1.55065 -0.80044 -0.44432 -5.66429 -1.35793 -1.43069 10.44557 197.25393 -45.85449 -45.71165 -47.61961 20.02871 -1.03415 11.16410 -3.08092 2.92781 1.75673 -0.44081 3.34559 -0.43079 7.07846 0.55331 -0.28562 -0.15854 -2.02116 -0.48454 -0.51051 3.72724 70.38511 -16.36202 -16.31105 -16.99186 18.72307 -0.96673 10.43633 -2.88008 2.73695 1.64222 -0.41207 3.12750 -0.40271 6.61703 0.51724 -0.26700 -0.14821 -1.88940 -0.45296 -0.47723 3.48427 65.79683 -15.29541 -15.24776 -15.88419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.116448 0.008671 -0.083128 0.003746 -0.012163 0.009109 0.005436 0.003814 -0.000323 0.005270 0.002887 0.000589 -0.000020 0.004532 0.002833 -0.001015 0.004126 0.866009 -0.003972 -0.004280 0.011688 0.055764 0.003339 0.263653 0.000002 0.021189 -0.002538 0.015811 -0.002842 -0.003230 -0.002414 -0.001908 0.001340 0.000865 0.001065 -0.001070 -0.004229 0.000566 -0.392936 -0.032927 -0.017501 0.047939 0.060683 -0.012010 -0.180525 -0.003748 -0.009026 -0.006571 -0.021247 -0.000972 0.003553 -0.002856 -0.000979 -0.001929 -0.000845 -0.005597 -0.001763 0.005244 -0.004693 -0.473072 0.036898 0.021781 -0.059627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.066457 -0.031016 -0.217277 0.001645 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18.039 -8.465 -8.398 16.864 3 C 13 -0.0323 0.1938 0.9805 -0.358 0.9137 -0.1924 0.9332 0.3572 -0.0399 -0.0039 -5.0E-4 0.0044 -0.522 -0.066 0.588 -0.186 -0.024 0.21 -0.174 -0.022 0.196 4 C 13 0.8034 0.014 0.5952 -0.5669 -0.288 0.7718 -0.1822 0.9575 0.2235 -0.0164 -0.0074 0.0238 -2.198 -0.993 3.191 -0.784 -0.354 1.139 -0.733 -0.331 1.065 5 C 13 0.1162 0.3648 0.9238 -0.3269 0.8923 -0.3113 0.9379 0.2658 -0.2229 -0.008 -0.0028 0.0108 -1.075 -0.377 1.452 -0.384 -0.134 0.518 -0.359 -0.126 0.484 6 C 13 0.6949 0.6734 -0.2523 0.3199 0.0248 0.9471 -0.6441 0.7388 0.1982 -0.03 -0.0239 0.0539 -4.022 -3.21 7.231 -1.435 -1.145 2.58 -1.341 -1.071 2.412 7 C 13 0.162 0.7736 0.6126 -0.4626 -0.4888 0.7396 0.8716 -0.4032 0.2787 -0.0069 0.0023 0.0046 -3.696 1.238 2.457 -1.319 0.442 0.877 -1.233 0.413 0.82 8 H 1 0.5138 0.766 -0.3863 0.7186 -0.6303 -0.2938 0.4685 0.1266 0.8743 -0.0055 -3.0E-4 0.0057 -2.925 -0.142 3.067 -1.044 -0.051 1.094 -0.976 -0.047 1.023 9 H 1 -0.1907 0.8901 -0.4141 -0.2479 0.3645 0.8976 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0.78055 0.80259 0.83213 0.85049 0.86419 0.88033 0.89344 0.90060 0.92213 0.93728 0.95516 0.97265 0.97826 0.98551 0.99281 0.99811 1.00919 1.02616 1.03381 1.05724 1.05876 1.06270 1.09186 1.10041 1.11116 1.13395 1.14033 1.15473 1.15818 1.16719 1.17832 1.18824 1.19481 1.20503 1.21348 1.21715 1.22955 1.23205 1.25722 1.27087 1.28409 1.29180 1.30365 1.31291 1.33942 1.35071 1.35740 1.37776 1.38807 1.40938 1.41606 1.43547 1.44858 1.45929 1.47188 1.48219 1.49523 1.50036 1.51605 1.52574 1.52786 1.53395 1.54668 1.56858 1.57771 1.58147 1.58997 1.60604 1.61408 1.63400 1.64968 1.66892 1.67217 1.67439 1.68277 1.70461 1.72260 1.75243 1.77996 1.80232 1.81839 1.82986 1.83706 1.84995 1.86886 1.87340 1.90010 1.93232 1.93875 1.95978 2.03219 2.05838 2.12204 2.13862 2.15446 2.23257 2.23473 2.25082 2.27160 2.32004 2.35798 2.38442 2.44555 2.49244 2.50338 2.51946 2.53488 2.53742 2.57942 2.58941 2.60329 2.61022 2.64728 2.66650 2.68527 2.70081 2.70269 2.71569 2.74050 2.75152 2.76670 2.80366 2.81463 2.82003 2.83389 2.84639 2.84772 2.86838 2.88622 2.89581 2.90981 2.93750 2.93877 2.94518 2.95914 2.96960 2.98595 3.00244 3.01537 3.01826 3.02998 3.04414 3.08406 3.08785 3.10542 3.11447 3.12896 3.14507 3.14893 3.17302 3.18467 3.20185 3.21861 3.22397 3.23578 3.24092 3.26434 3.28084 3.28360 3.29429 3.30108 3.31269 3.32172 3.35138 3.36208 3.36718 3.37421 3.39482 3.39850 3.41791 3.44196 3.44369 3.45885 3.47639 3.49977 3.51087 3.52397 3.54081 3.54671 3.56245 3.57238 3.58237 3.60565 3.62262 3.63184 3.64368 3.65421 3.65919 3.66406 3.68077 3.69724 3.70082 3.70575 3.73194 3.74518 3.76716 3.77985 3.78264 3.79708 3.81154 3.83685 3.84976 3.86871 3.89395 3.90009 3.90939 3.92162 3.94995 3.96480 3.97097 3.98111 3.98828 3.99645 4.00975 4.02075 4.02853 4.03701 4.04064 4.05070 4.06276 4.07201 4.07814 4.09918 4.10171 4.12077 4.13139 4.14616 4.15588 4.16450 4.16934 4.18676 4.19425 4.20383 4.21755 4.22717 4.23793 4.24815 4.26480 4.28857 4.29862 4.31338 4.32094 4.34821 4.35400 4.36932 4.38780 4.39985 4.41722 4.42440 4.45557 4.46212 4.48163 4.49762 4.52361 4.54127 4.54931 4.58721 4.59614 4.60714 4.64249 4.67182 4.68587 4.70156 4.70771 4.72447 4.74547 4.77756 4.79122 4.81209 4.81845 4.83959 4.87623 4.89069 4.93175 4.93765 4.94480 4.95723 4.98308 5.00329 5.00781 5.01982 5.04038 5.06137 5.07289 5.08399 5.09480 5.10264 5.12757 5.15805 5.16561 5.18525 5.21476 5.22130 5.25319 5.28317 5.29427 5.31098 5.33092 5.36243 5.38752 5.40286 5.41450 5.44741 5.45108 5.47135 5.47745 5.50181 5.54918 5.56837 5.57534 5.58544 5.60179 5.61319 5.62666 5.65654 5.68420 5.68893 5.70669 5.75768 5.81605 5.84118 5.85390 5.85883 5.89067 5.93458 22.79925 23.03892 23.32976 23.49897 23.52771 23.64462 23.65068 23.70159 2-A. 1.0367 0.5781 -0.1461 1.1959 -54.7040 -52.5371 -48.8095 2.4738 -0.2087 0.2715 -2.6871 -0.5202 3.2074 2.4738 -0.2087 0.2715 20.8171 5.1546 -0.9876 -3.7635 -4.1107 0.0079 1.6783 1.3102 -0.1814 0.0400 -841.4477 -381.4700 -208.0485 20.3856 0.6653 13.0006 0.8591 0.1438 1.6005 -189.9031 -162.2614 -96.7005 -2.3144 -2.5745 0.0375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-MOLSCI-D140-105 FOO 19-Jun-2026 0 Title Card Required 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-312.5255302 S2=0.779033 S2-1=0. 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