Gaussian 16 19-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 27 28 399 (5D, 7F) def2TZVPP 54 C1[X(C7H13)] UwB97XD def2TZVPP Stability #p uwb97xd def2tzvpp pop=nboread Stable=Opt 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6689,-.1896,-.4387;.3012,-1.2523,.5579;-.8559,-1.158,-.3472;-1.9568,-.1751,-.0683;-1.2737,1.099,.4446;.0552,1.2074,-.312;1.0539,-.5105,-1.4077;.1895,-.9169,1.5967;.9033,-2.164,.4941;-.9826,-1.9185,-1.1209;-2.6981,-.5535,.6597;-2.5059,.0324,-1.0013;-1.0785,1.013,1.5256;-1.8986,1.995,.3153;-.1226,1.6021,-1.3257;.7276,1.919,.1901;2.6696,.2389,.0935;2.981,1.0227,-.6055;3.1967,-.7127,-.0327;2.5831,.5699,1.134; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-252015.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 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 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 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 447 A 399 A 578 447 316.2298702605 20 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 -0.0132186521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6689,-.1896,-.4388;.3012,-1.2523,.5579;-.8559,-1.158,-.3472;-1.9568,-.1751,-.0683;-1.2737,1.099,.4446;.0552,1.2075,-.312;1.0539,-.5105,-1.4077;.1895,-.9169,1.5967;.9033,-2.164,.4941;-.9826,-1.9185,-1.1209;-2.6981,-.5535,.6597;-2.5059,.0324,-1.0013;-1.0785,1.013,1.5256;-1.8986,1.995,.3153;-.1226,1.6021,-1.3257;.7276,1.919,.1901;2.6696,.2389,.0934;2.981,1.0227,-.6055;3.1967,-.7127,-.0327;2.5831,.5699,1.134; 0.000000 1.502591 0.000000 1.808627 1.472082 0.000000 2.651744 2.578986 1.501923 0.000000 2.492870 2.832219 2.427996 1.533930 0.000000 1.531155 2.620614 2.535087 2.453403 1.533095 0.000000 1.090870 2.231662 2.278416 3.312185 3.382141 2.269146 0.000000 2.214057 1.097322 2.220324 2.815927 2.744473 2.859109 3.152606 0.000000 2.196219 1.094442 2.194216 3.528763 3.922827 3.568727 2.524596 1.811222 0.000000 2.486331 2.215963 1.092292 2.257521 3.411823 3.391600 2.492390 3.124520 2.495009 0.000000 3.560294 3.081318 2.184677 1.105778 2.192230 3.409727 4.284067 3.057516 3.948542 2.824281 0.000000 3.231839 3.458517 2.137108 1.102299 2.178660 2.900870 3.623726 3.862167 4.322351 2.478005 1.771842 0.000000 2.891021 2.823332 2.875691 2.173337 1.101786 2.167927 3.933409 2.310266 3.883866 3.950487 2.413871 3.063362 0.000000 3.454490 3.929775 3.386361 2.204515 1.100093 2.198074 4.238353 3.805500 5.017986 4.268172 2.693086 2.440103 1.761186 0.000000 2.150176 3.445989 3.018768 2.846664 2.170735 1.102195 2.419443 3.870835 4.306665 3.629850 3.901466 2.872061 3.064362 2.449822 0.000000 2.201230 3.220939 3.502029 3.414409 2.177716 1.100258 2.926106 3.211071 4.098140 4.401171 4.250820 3.928620 2.422039 2.630314 1.766626 0.000000 2.114198 2.837038 3.817711 4.647743 4.051267 2.817359 2.329320 3.121997 3.009093 4.412260 5.455377 5.294034 4.086359 4.899211 3.415961 2.569777 0.000000 2.616029 3.702798 4.420904 5.109370 4.383069 2.946269 2.590024 4.050297 3.960008 4.962562 6.028098 5.589566 4.584886 5.060097 3.238350 2.552342 1.095407 0.000000 2.613066 3.003941 4.089081 5.181565 4.847066 3.692363 2.554018 3.426353 2.764699 4.483812 5.937433 5.831988 4.866514 5.780576 4.248236 3.615543 1.095106 1.840195 0.000000 2.591213 2.976424 4.123827 4.755098 3.953430 2.981147 3.156854 2.855521 3.271940 4.898036 5.420123 5.544861 3.708968 4.773549 3.799462 2.480690 1.095317 1.840988 1.839237 0.000000 C7H13(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 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6689,-.1896,-.4388;.3012,-1.2523,.5579;-.8559,-1.158,-.3472;-1.9568,-.1751,-.0683;-1.2737,1.099,.4446;.0552,1.2075,-.312;1.0539,-.5105,-1.4077;.1895,-.9169,1.5967;.9033,-2.164,.4941;-.9826,-1.9185,-1.1209;-2.6981,-.5535,.6597;-2.5059,.0324,-1.0013;-1.0785,1.013,1.5256;-1.8986,1.995,.3153;-.1226,1.6021,-1.3257;.7276,1.919,.1901;2.6696,.2389,.0934;2.981,1.0227,-.6055;3.1967,-.7127,-.0327;2.5831,.5699,1.134; 4.3536330 2.1166803 1.6538951 -10.30731 -10.29015 -10.28775 -10.28183 -10.28182 -10.27959 -10.26928 -0.96566 -0.85796 -0.81756 -0.75920 -0.71509 -0.65103 -0.63658 -0.59474 -0.54934 -0.51037 -0.50796 -0.48384 -0.47459 -0.47182 -0.44903 -0.42122 -0.41881 -0.40580 -0.40262 -0.34511 -0.22280 0.10447 0.12591 0.13436 0.14736 0.15541 0.16720 0.17448 0.17931 0.18411 0.19110 0.20040 0.21295 0.22141 0.23348 0.24705 0.25922 0.26638 0.26873 0.29142 0.30017 0.30739 0.31237 0.32775 0.33153 0.34764 0.35325 0.37641 0.38277 0.38711 0.41523 0.43607 0.44753 0.45604 0.46841 0.47624 0.48270 0.49343 0.49728 0.50167 0.50689 0.51404 0.51740 0.52313 0.52650 0.53928 0.54966 0.55392 0.55722 0.56467 0.56825 0.57593 0.58110 0.59648 0.60252 0.61699 0.66793 0.68076 0.69426 0.72526 0.77274 0.78725 0.81178 0.82854 0.85196 0.87099 0.87807 0.90223 0.92420 0.93417 0.95425 0.96185 0.96624 0.97601 0.98039 0.99349 1.00537 1.01040 1.01510 1.03056 1.05745 1.08022 1.08714 1.09787 1.10399 1.11584 1.12992 1.14147 1.15511 1.16733 1.16904 1.17970 1.20456 1.21801 1.22911 1.25029 1.26280 1.26912 1.27265 1.27781 1.30493 1.31859 1.32999 1.35083 1.35925 1.37244 1.39496 1.40778 1.42109 1.43697 1.45229 1.47120 1.48017 1.49085 1.50447 1.51536 1.51728 1.53069 1.53823 1.54498 1.54964 1.55093 1.57468 1.58881 1.59127 1.61367 1.61438 1.63919 1.64183 1.66379 1.67585 1.68956 1.72230 1.73406 1.75528 1.77306 1.78971 1.80776 1.84307 1.85352 1.87678 1.89093 1.91309 1.95127 1.98339 2.02946 2.08966 2.10117 2.15025 2.17873 2.23158 2.27277 2.28668 2.34489 2.35807 2.37965 2.44179 2.48898 2.49629 2.51844 2.53488 2.55327 2.60064 2.61332 2.61763 2.64336 2.68176 2.68625 2.70056 2.71564 2.72995 2.76836 2.77405 2.78842 2.79420 2.81852 2.83943 2.85464 2.86413 2.88155 2.89320 2.90958 2.92121 2.93051 2.95149 2.96412 2.98023 3.00279 3.00669 3.01271 3.04177 3.05136 3.06806 3.09875 3.10162 3.11249 3.13733 3.15442 3.16473 3.17290 3.18395 3.19334 3.20684 3.22839 3.23656 3.25181 3.26811 3.27734 3.29434 3.30024 3.30441 3.33329 3.33971 3.34570 3.34907 3.36585 3.39048 3.40042 3.42061 3.42372 3.43742 3.45920 3.47203 3.49461 3.52511 3.53118 3.55301 3.55862 3.57527 3.58638 3.60681 3.62772 3.63756 3.64434 3.64718 3.68026 3.69917 3.70390 3.72185 3.73656 3.76371 3.76715 3.79041 3.79688 3.82086 3.82420 3.83730 3.84186 3.85756 3.86845 3.90852 3.91833 3.93238 3.95241 3.96044 3.96402 3.97398 3.99161 4.00659 4.01651 4.02347 4.02682 4.03716 4.04785 4.07631 4.08811 4.09574 4.10178 4.11698 4.12918 4.13651 4.13865 4.16159 4.18999 4.19732 4.20923 4.21398 4.23014 4.24693 4.25820 4.26771 4.27900 4.30328 4.31664 4.32795 4.34702 4.35327 4.36143 4.37793 4.38794 4.40666 4.43720 4.44934 4.45935 4.47375 4.49933 4.51004 4.52293 4.55348 4.57619 4.60087 4.63024 4.65528 4.66578 4.67593 4.68468 4.69643 4.71939 4.74272 4.76045 4.76533 4.79570 4.81759 4.85594 4.86800 4.88313 4.90740 4.91178 4.94325 4.95636 4.98602 4.99554 5.00684 5.03505 5.05328 5.06283 5.07239 5.09478 5.11205 5.13675 5.14790 5.19962 5.24539 5.25069 5.29316 5.30414 5.32153 5.34264 5.35795 5.37515 5.38327 5.42362 5.44094 5.45628 5.48140 5.48722 5.54447 5.55387 5.56754 5.57458 5.59922 5.60861 5.62424 5.63847 5.65354 5.66236 5.68960 5.72034 5.75782 5.79029 5.80845 5.82491 5.90085 5.91159 6.01582 23.08196 23.30810 23.46088 23.51040 23.55611 23.66557 23.71284 -10.30870 -10.28722 -10.28425 -10.28217 -10.28147 -10.27945 -10.25968 -0.95972 -0.85562 -0.81286 -0.73437 -0.71154 -0.64561 -0.63090 -0.59238 -0.54585 -0.50676 -0.50466 -0.48119 -0.46768 -0.46414 -0.44490 -0.41814 -0.41507 -0.40379 -0.39795 -0.30595 0.02478 0.10602 0.12678 0.13610 0.15010 0.16550 0.16959 0.17618 0.18181 0.18453 0.19303 0.20228 0.21593 0.22299 0.23507 0.25024 0.26057 0.26739 0.26939 0.29187 0.30200 0.30909 0.31290 0.33044 0.34284 0.35050 0.35616 0.38054 0.38569 0.39556 0.41802 0.43855 0.44913 0.45796 0.46927 0.47782 0.48666 0.49587 0.49891 0.50271 0.50754 0.51534 0.51852 0.52537 0.52753 0.54119 0.55418 0.55597 0.56216 0.56705 0.57091 0.57987 0.58362 0.59953 0.60542 0.61854 0.66901 0.68282 0.69630 0.72835 0.77513 0.78993 0.81428 0.83102 0.85353 0.87533 0.87991 0.90347 0.92792 0.93518 0.95610 0.96375 0.96812 0.97809 0.98220 0.99694 1.00800 1.01698 1.01904 1.03673 1.05954 1.08375 1.08964 1.10111 1.10655 1.11798 1.13263 1.14414 1.15841 1.16959 1.17135 1.18227 1.20631 1.22154 1.23175 1.25096 1.26552 1.27097 1.27483 1.28022 1.30677 1.32125 1.33197 1.35629 1.36233 1.37357 1.39767 1.41186 1.42348 1.43898 1.45884 1.47367 1.48261 1.49417 1.50674 1.51719 1.51980 1.53188 1.54084 1.54786 1.55391 1.55632 1.57753 1.59233 1.59341 1.61665 1.61972 1.64163 1.64317 1.67332 1.68033 1.69170 1.72503 1.73673 1.75827 1.77836 1.79329 1.80989 1.84651 1.85504 1.88090 1.89436 1.91966 1.95809 1.98632 2.03550 2.09178 2.10267 2.15354 2.18077 2.23681 2.27436 2.29300 2.34766 2.36463 2.38450 2.44556 2.49242 2.49719 2.52104 2.53823 2.55453 2.60283 2.61577 2.62385 2.64600 2.68490 2.68904 2.70387 2.71892 2.73210 2.77329 2.77806 2.79191 2.79714 2.82469 2.84247 2.85860 2.86755 2.88582 2.89681 2.91628 2.92579 2.93485 2.95774 2.97422 2.98421 3.00764 3.01271 3.02177 3.04540 3.05540 3.07261 3.10309 3.10412 3.11520 3.14288 3.15776 3.17171 3.17684 3.18964 3.20245 3.21319 3.23124 3.23897 3.25752 3.27348 3.28789 3.29857 3.30702 3.31039 3.33670 3.34434 3.35005 3.35454 3.36966 3.39899 3.40558 3.42604 3.42915 3.44175 3.46870 3.47572 3.49789 3.52724 3.53495 3.55628 3.56353 3.58017 3.59084 3.61107 3.63131 3.64201 3.64885 3.65129 3.68422 3.70495 3.70623 3.72744 3.73992 3.76525 3.76930 3.79289 3.80311 3.82349 3.82934 3.84025 3.84698 3.86006 3.86974 3.91294 3.91915 3.93539 3.95394 3.96318 3.96668 3.97685 3.99339 4.00836 4.02023 4.02638 4.02900 4.03987 4.04941 4.07838 4.08962 4.09779 4.10314 4.11942 4.13206 4.13936 4.13973 4.16488 4.19081 4.19820 4.21200 4.21646 4.23144 4.24844 4.25945 4.26915 4.28065 4.30524 4.31864 4.33194 4.34820 4.35505 4.36237 4.38012 4.38874 4.40833 4.43915 4.45090 4.46110 4.47558 4.50089 4.51179 4.52576 4.55657 4.57896 4.60263 4.63085 4.65749 4.66820 4.68098 4.68756 4.70070 4.72759 4.74578 4.76219 4.76762 4.79800 4.82024 4.85809 4.86995 4.88573 4.91056 4.91441 4.94497 4.95917 4.98747 4.99673 5.00914 5.03750 5.05686 5.06761 5.08248 5.10045 5.11531 5.14022 5.15030 5.20170 5.24746 5.25315 5.29516 5.30873 5.32458 5.34726 5.36166 5.38047 5.39164 5.42509 5.44304 5.45789 5.48244 5.48892 5.54625 5.55604 5.57046 5.57905 5.60706 5.61131 5.62846 5.64223 5.65764 5.66469 5.69055 5.72111 5.76000 5.79119 5.80928 5.82557 5.90155 5.91289 6.01789 23.08732 23.30990 23.46124 23.51076 23.55817 23.67565 23.71532 2-A. -0.7614 -0.1168 -0.2026 0.7965 -49.6345 -45.4711 -44.9195 -1.4951 -0.3727 0.3388 -2.9595 1.2039 1.7556 -1.4951 -0.3727 0.3388 -16.9251 -0.9569 0.2219 1.5315 -1.6649 -3.0243 -0.6681 -0.1476 -2.2727 -0.0750 -778.9122 -329.1600 -134.4956 -12.8274 -8.5844 -9.6651 2.8526 -0.5098 0.4856 -171.3781 -141.5367 -77.3749 -1.9458 1.3138 1.3577 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= 446 446 446 446 446 MxSgAt= 20 MxSgA2= 20. 1 open 1 0 1 -274.356681863332 -274.400386741630 -0.043704878298 -274.438977432727 -0.038590691097 -274.445566166517 -0.006588733789 -274.446016266797 -0.000450100281 -274.446308824775 -0.000292557978 -274.446365275411 -0.000056450636 -274.446298021930 0.000067253481 -274.446300206498 -0.000002184568 -274.446300870498 -0.000000664000 -274.446301253471 -0.000000382973 -274.446301621992 -0.000000368521 -274.446301694380 -0.000000072388 -274.446301698888 -0.000000004508 -274.446301699459 -0.000000000571 -274.446301699532 -0.000000000073 -274.446301699534 -0.000000000001 -274.446301700 17 0.7836 2.726772037511e+02 -1.267458316255e+03 4.041181591958e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719044028 LenY= 68718843772 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. 0.7836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.08930 0.01071 0.06403 -0.01131 0.00504 0.01399 0.01544 0.00133 0.00005 -0.00535 0.01235 0.00163 -0.00007 -0.00036 -0.00088 -0.00295 0.23097 -0.00744 -0.00841 -0.00763 100.38553 12.04488 71.98506 -12.71737 5.66510 15.72260 69.00408 5.96262 0.23067 -23.92332 55.20495 7.29869 -0.31350 -1.58898 -3.93026 -13.18506 259.65448 -33.24537 -37.61072 -34.11940 35.82005 4.29791 25.68606 -4.53787 2.02145 5.61021 24.62237 2.12761 0.08231 -8.53643 19.69850 2.60435 -0.11187 -0.56699 -1.40241 -4.70476 92.65117 -11.86278 -13.42044 -12.17465 33.48501 4.01774 24.01163 -4.24206 1.88967 5.24449 23.01728 1.98892 0.07694 -7.97996 18.41439 2.43458 -0.10457 -0.53003 -1.31099 -4.39806 86.61141 -11.08946 -12.54559 -11.38101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.134281 -0.004502 0.016754 0.005660 -0.002926 0.011672 0.000757 -0.001633 0.001921 -0.020719 0.004067 0.005012 -0.000309 -0.000024 0.000268 0.002928 0.643025 -0.001452 0.013257 -0.004630 0.074664 0.016638 0.032989 -0.002570 0.011388 0.002723 -0.004289 -0.004361 0.004069 0.011262 -0.001855 -0.000498 0.000095 0.002583 0.001580 0.004150 -0.337008 0.002982 0.031529 -0.039133 0.059617 -0.012135 -0.049743 -0.003090 -0.008462 -0.014395 0.003532 0.005994 -0.005990 0.009457 -0.002211 -0.004514 0.000214 -0.002559 -0.001847 -0.007078 -0.306018 -0.001530 -0.044786 0.043762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.081570 0.042387 0.294692 -0.004931 0.005939 -0.010532 0.007476 0.003477 -0.001167 0.016619 -0.002731 -0.005447 -0.000727 -0.002010 -0.000608 -0.006084 0.235737 0.025911 -0.029933 0.005930 -0.082137 -0.027284 -0.249071 -0.004600 0.004526 0.003597 0.006475 -0.000192 0.000952 -0.006285 -0.003984 0.002609 -0.001166 -0.000158 0.002126 0.000126 0.298576 -0.002607 0.006237 -0.001559 -0.040075 -0.037756 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 19-Jun-2026 0 Title Card Required 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-274.4463017 S2=0.783588 S2-1=0. S2A=0.750219 RMSD=5.857e-09 Dipole=-0.2995716,-0.0459515,-0.0797279 Quadrupole=-2.2003185,0.895091,1.3052275,-1.1115632,-0.2771301,0.2519065 PG=C01 [X(C7H13)] 0 0.66889 -0.189623 -0.438753 0 0.301212 -1.252287 0.55791 0 -0.855922 -1.157968 -0.34717 0 -1.956811 -0.175089 -0.068306 0 -1.273688 1.098951 0.444633 0 0.055244 1.207451 -0.312035 0 1.053857 -0.510494 -1.40769 0 0.189513 -0.916939 1.596746 0 0.903262 -2.164025 0.494083 0 -0.982638 -1.918488 -1.120898 0 -2.698101 -0.553519 0.659722 0 -2.50585 0.03242 -1.001344 0 -1.078462 1.012958 1.52557 0 -1.898645 1.995007 0.315341 0 -0.122622 1.602058 -1.325683 0 0.727588 1.919049 0.19011 0 2.66963 0.238905 0.093447 0 2.981032 1.022726 -0.605531 0 3.196665 -0.712708 -0.032739 0 2.583067 0.569911 1.133957