Gaussian 16 19-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 15 15 22 23 312 (5D, 7F) def2TZVPP 39 C1[X(C6H9)] UwB97XD def2TZVPP Stability #p uwb97xd def2tzvpp pop=nboread Stable=Opt 72.0642 0 2 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1321,-.0001,0;-.6469,-.8118,-1.0037;-.6469,-.4633,1.205;-.6465,1.2753,-.2012;-1.4525,.0002,0;-.6455,-1.8999,-.8853;-.6452,-.4687,-2.0431;-.6454,-1.535,1.4273;-.6451,.1832,2.088;-.6447,2.0037,.6157;-.6448,1.7167,-1.2027;2.5545,-.0001,0;2.7026,-1.0667,.1743;2.7027,.3822,-1.0108;2.7026,.6841,.8365; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-254698.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 12 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 351 A 312 A 459 351 223.0255357669 15 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 -0.0066535105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1321,-.0001,0;-.6469,-.8118,-1.0038;-.6468,-.4633,1.205;-.6465,1.2753,-.2012;-1.4525,.0002,0;-.6455,-1.8999,-.8853;-.6452,-.4687,-2.043;-.6454,-1.535,1.4273;-.6451,.1832,2.088;-.6447,2.0037,.6157;-.6448,1.7167,-1.2027;2.5545,-.0001,0;2.7026,-1.0667,.1743;2.7027,.3823,-1.0108;2.7026,.6841,.8365; 0.000000 1.507762 0.000000 1.507774 2.236039 0.000000 1.507766 2.236073 2.236069 0.000000 1.584617 1.521777 1.521784 1.521776 0.000000 2.235503 1.094475 2.536267 3.247980 2.246145 0.000000 2.235595 1.094469 3.248015 2.536504 2.246237 1.840836 0.000000 2.235548 2.536345 1.094464 3.247996 2.246188 2.341187 3.630474 0.000000 2.235538 3.247973 1.094477 2.536364 2.246179 3.630401 4.182215 1.840866 0.000000 2.235547 3.248007 2.536403 1.094471 2.246196 4.182149 3.630631 3.630524 2.341326 0.000000 2.235534 2.536386 3.247999 1.094475 2.246177 3.630516 2.341463 4.182172 3.630496 1.840857 0.000000 2.422330 3.451857 3.451803 3.451607 4.006947 3.825222 3.825131 3.825192 3.824996 3.824811 3.824856 0.000000 2.788379 3.559745 3.555955 4.103931 4.293358 3.609169 4.059779 3.605281 4.053557 4.563588 4.566021 1.090823 0.000000 2.788446 3.556066 4.104122 3.559497 4.293345 4.053869 3.605269 4.563949 4.566145 4.059482 3.608767 1.090825 1.871893 0.000000 2.788401 4.104115 3.559661 3.555706 4.293267 4.566298 4.563858 4.059856 3.608886 3.604804 4.053370 1.090827 1.871877 1.871818 0.000000 C6H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1321,-.0001,0;-.6469,-.8134,-1.0025;-.6468,-.4614,1.2057;-.6465,1.2749,-.2032;-1.4525,.0002,0;-.6455,-1.9013,-.8822;-.6452,-.472,-2.0423;-.6454,-1.5327,1.4298;-.6451,.1866,2.0877;-.6447,2.0046,.6125;-.6448,1.7148,-1.2054;2.5545,-.0001,0;2.7026,-1.0664,.176;2.7027,.3806,-1.0114;2.7026,.6854,.8354; 5.6091953 2.6836252 2.6836010 -10.32623 -10.31805 -10.30972 -10.30972 -10.30969 -10.28162 -1.07833 -0.79744 -0.79743 -0.77009 -0.66034 -0.62721 -0.56698 -0.56698 -0.49000 -0.48998 -0.46235 -0.45103 -0.45103 -0.40841 -0.40840 -0.38042 -0.25581 0.08905 0.11529 0.14265 0.15334 0.15334 0.17860 0.17861 0.20177 0.20608 0.20608 0.20762 0.21967 0.21968 0.24026 0.27709 0.27709 0.29199 0.29200 0.29849 0.32245 0.32245 0.32830 0.33383 0.33384 0.43809 0.43827 0.43828 0.46812 0.46892 0.46893 0.46995 0.48828 0.50907 0.50932 0.50933 0.53773 0.53774 0.53901 0.55435 0.55435 0.56854 0.56855 0.57577 0.61147 0.61149 0.64245 0.66346 0.66348 0.70318 0.71212 0.71264 0.78991 0.87634 0.87638 0.94138 0.95150 0.95154 0.96679 0.96932 0.96932 0.99866 0.99866 1.00980 1.01948 1.01949 1.04203 1.05230 1.05230 1.10502 1.11750 1.11753 1.11951 1.16241 1.16242 1.17128 1.17814 1.17817 1.18994 1.22458 1.22458 1.28046 1.29119 1.29119 1.31045 1.31045 1.32574 1.34778 1.40370 1.42934 1.42936 1.44613 1.44616 1.46640 1.48104 1.48105 1.52507 1.52508 1.55064 1.56588 1.56589 1.60913 1.62878 1.65017 1.65022 1.66813 1.66813 1.67369 1.69726 1.78870 1.78875 1.83278 1.91384 1.94628 1.94629 1.95076 2.00571 2.00575 2.07603 2.09037 2.09040 2.14619 2.27451 2.27453 2.38839 2.45245 2.45247 2.51102 2.56332 2.56334 2.59190 2.59191 2.61783 2.61786 2.64951 2.64953 2.67255 2.73839 2.73842 2.74479 2.74844 2.78014 2.78818 2.78823 2.80671 2.86537 2.86539 2.88621 2.92782 2.96679 2.96680 2.97233 2.99651 2.99655 3.02783 3.02784 3.03108 3.05725 3.08010 3.08010 3.09070 3.11786 3.11788 3.13831 3.13834 3.14694 3.23896 3.30082 3.30842 3.31506 3.31507 3.31917 3.32982 3.36927 3.36931 3.38986 3.38987 3.45386 3.45390 3.48021 3.49850 3.49900 3.49901 3.50934 3.56902 3.56902 3.60668 3.60669 3.64007 3.64010 3.65806 3.65807 3.69781 3.69782 3.73931 3.79871 3.83123 3.84522 3.84528 3.85897 3.85898 3.89717 3.89719 3.90722 3.90724 3.93517 3.96118 3.96211 4.00402 4.00478 4.02382 4.02382 4.05002 4.07812 4.07813 4.10200 4.11143 4.11146 4.15552 4.15556 4.16988 4.17597 4.17598 4.19231 4.19307 4.22804 4.22806 4.25056 4.27093 4.27095 4.37595 4.37598 4.46455 4.46456 4.50474 4.50476 4.54523 4.54526 4.64002 4.64128 4.67703 4.67707 4.67912 4.70399 4.79499 4.79502 4.85673 4.88234 4.89139 4.89142 4.95229 4.95230 4.95876 4.98040 4.98040 5.04776 5.07222 5.07224 5.08955 5.08957 5.10859 5.11233 5.16568 5.16568 5.20129 5.26840 5.26841 5.40060 5.40441 5.40442 5.44365 5.46186 5.51299 5.51300 5.55814 5.55820 5.55822 5.56900 5.62042 5.62045 5.82101 5.82104 5.85478 5.98650 22.49450 22.87474 23.41863 23.52427 23.55487 23.55489 -10.32724 -10.31482 -10.30954 -10.30954 -10.30950 -10.27054 -1.07588 -0.79646 -0.79645 -0.73158 -0.65942 -0.62113 -0.56651 -0.56650 -0.47881 -0.47879 -0.46214 -0.45035 -0.45035 -0.40558 -0.40558 -0.34566 0.01346 0.10438 0.12140 0.14686 0.15366 0.15366 0.17893 0.17893 0.20375 0.20803 0.20803 0.21117 0.22248 0.22249 0.24036 0.27652 0.27652 0.29244 0.29245 0.32300 0.32300 0.32815 0.33552 0.33567 0.33568 0.43764 0.43871 0.43872 0.46988 0.46989 0.47113 0.47457 0.49026 0.50942 0.50942 0.51764 0.53800 0.53800 0.53914 0.55625 0.55626 0.57572 0.57573 0.57883 0.61364 0.61367 0.64527 0.67009 0.67011 0.70305 0.71284 0.72051 0.79427 0.88265 0.88268 0.94031 0.95404 0.95408 0.97167 0.97167 0.98017 1.00029 1.00030 1.02004 1.02205 1.02207 1.04204 1.05486 1.05486 1.10835 1.11929 1.11932 1.11938 1.16429 1.16430 1.17901 1.18121 1.18123 1.19663 1.23027 1.23027 1.28211 1.29239 1.29240 1.31151 1.31152 1.34821 1.34877 1.40384 1.43052 1.43054 1.44948 1.44951 1.47076 1.48295 1.48295 1.52677 1.52678 1.55239 1.57074 1.57076 1.61308 1.64530 1.65339 1.65343 1.66969 1.66970 1.67932 1.69757 1.79893 1.79898 1.83299 1.93096 1.94852 1.94853 1.95120 2.01009 2.01013 2.09104 2.09106 2.09222 2.14972 2.27667 2.27669 2.38898 2.45402 2.45404 2.51807 2.56560 2.56562 2.59377 2.59379 2.62029 2.62032 2.65186 2.65187 2.67792 2.74161 2.74163 2.74502 2.75672 2.78418 2.80354 2.80359 2.80734 2.86800 2.86801 2.89926 2.93218 2.97532 2.97534 3.00051 3.00243 3.00246 3.03178 3.03624 3.03625 3.05756 3.08332 3.08333 3.09246 3.11857 3.11858 3.14360 3.14362 3.15315 3.26921 3.30302 3.30979 3.32006 3.32823 3.32824 3.33119 3.38107 3.38110 3.39160 3.39161 3.45743 3.45746 3.48961 3.49899 3.50140 3.50142 3.53055 3.58331 3.58332 3.60830 3.60831 3.64825 3.64827 3.65949 3.65951 3.70596 3.70597 3.74755 3.80253 3.83157 3.84648 3.84654 3.86029 3.86030 3.89986 3.89987 3.91237 3.91238 3.93664 3.96217 3.96329 4.00166 4.00809 4.02707 4.02708 4.05064 4.07911 4.07912 4.10299 4.11471 4.11475 4.15653 4.15657 4.17388 4.17879 4.17880 4.19342 4.19493 4.23230 4.23232 4.25159 4.27234 4.27236 4.37792 4.37795 4.46518 4.46519 4.50420 4.50422 4.54684 4.54686 4.64197 4.64973 4.68493 4.68497 4.68847 4.70444 4.79557 4.79559 4.85760 4.88575 4.89196 4.89199 4.95672 4.95675 4.95860 4.99048 4.99049 5.04845 5.07289 5.07290 5.09565 5.09566 5.10878 5.11630 5.17497 5.17498 5.20552 5.27004 5.27006 5.40535 5.40536 5.41645 5.44814 5.46198 5.51867 5.51868 5.56204 5.56207 5.56258 5.57122 5.62084 5.62087 5.82137 5.82140 5.85502 5.99673 22.49743 22.87518 23.41909 23.54238 23.55516 23.55519 2-A. 0.3135 -0.0001 -0.0000 0.3135 -46.0264 -34.9587 -34.9589 0.0018 0.0001 -0.0001 -7.3784 3.6893 3.6891 0.0018 0.0001 -0.0001 2.5485 -1.7887 -0.9348 -0.8030 -0.0021 -0.0004 -0.8033 1.7888 0.9344 -0.0001 -565.3655 -169.0406 -169.0349 0.0082 -0.0009 -1.4335 -0.0010 -0.7819 0.0009 -110.5113 -110.5124 -56.3463 -0.0008 0.7825 1.4411 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= 350 350 350 350 350 MxSgAt= 15 MxSgA2= 15. 1 open 1 0 1 -233.773701209126 -233.810287905094 -0.036586695968 -233.845590679643 -0.035302774549 -233.850289067381 -0.004698387739 -233.850901925409 -0.000612858028 -233.851228542175 -0.000326616766 -233.851271290406 -0.000042748231 -233.851278607051 -0.000007316646 -233.851307233804 -0.000028626753 -233.851308312762 -0.000001078958 -233.851308583640 -0.000000270878 -233.851308701255 -0.000000117614 -233.851308845210 -0.000000143955 -233.851308865104 -0.000000019894 -233.851308867345 -0.000000002242 -233.851308867546 -0.000000000200 -233.851308867599 -0.000000000053 -233.851308867605 -0.000000000007 -233.851308868 18 0.7751 2.324607120926e+02 -9.870585615610e+02 2.977276583443e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719204356 LenY= 68719080714 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. 0.7751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C H H H H H H C H H H 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 0.04547 -0.00201 -0.00201 -0.00201 0.05928 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 0.13581 -0.01193 -0.01193 -0.01193 51.11516 -2.26132 -2.26117 -2.26294 66.63951 -0.46658 -0.46716 -0.46722 -0.46756 -0.46799 -0.46749 152.67112 -53.32193 -53.34340 -53.32637 18.23916 -0.80690 -0.80684 -0.80747 23.77863 -0.16649 -0.16669 -0.16671 -0.16684 -0.16699 -0.16681 54.47685 -19.02659 -19.03425 -19.02818 17.05018 -0.75430 -0.75425 -0.75484 22.22855 -0.15563 -0.15583 -0.15585 -0.15596 -0.15610 -0.15594 50.92561 -17.78628 -17.79344 -17.78776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.121767 0.028628 0.028634 0.028662 0.292035 0.001523 0.001523 0.001522 0.001524 0.001524 0.001524 1.029520 0.000240 0.000248 0.000243 0.060885 -0.014923 -0.016517 -0.011522 -0.146018 0.002210 -0.004326 0.000395 -0.004065 0.001646 -0.000431 -0.514782 0.062583 -0.049895 -0.013035 0.060883 -0.013705 -0.012117 -0.017140 -0.146017 -0.003732 0.002803 -0.001917 0.002541 -0.003170 -0.001093 -0.514737 -0.062823 0.049647 0.012793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.000032 -0.001127 -0.000641 0.001742 -0.000070 -0.000315 0.000832 -0.000543 0.000836 -0.000290 -0.000523 -0.000065 -0.013765 0.004917 0.008852 0.000000 -0.001383 0.001661 -0.000279 -0.000004 0.000785 -0.000146 -0.000648 -0.000121 0.000795 -0.000665 0.000053 0.002273 -0.013064 0.010788 0.000002 0.002893 -0.001974 -0.000919 -0.000001 0.002098 0.000725 -0.003448 0.001523 0.002726 -0.003623 -0.000001 -0.021278 -0.043669 0.064944 1.0 -2.0E-4 -0.0 -1.0E-4 -0.5409 0.8411 2.0E-4 0.8411 0.5409 -0.1218 0.0609 0.0609 -16.34 8.17 8.17 -5.831 2.915 2.915 -5.45 2.725 2.725 1 C 13 1.0E-4 0.7765 -0.6301 0.0445 0.6295 0.7758 0.999 -0.0281 -0.0345 -0.0173 -0.0114 0.0287 -2.317 -1.535 3.852 -0.827 -0.548 1.375 -0.773 -0.512 1.285 2 C 13 1.0E-4 0.9339 0.3575 -0.0444 -0.3572 0.933 0.999 -0.016 0.0414 -0.0173 -0.0114 0.0287 -2.318 -1.535 3.853 -0.827 -0.548 1.375 -0.773 -0.512 1.285 3 C 13 0.0 0.1574 0.9875 -0.0439 0.9866 -0.1572 0.999 0.0434 -0.0069 -0.0173 -0.0115 0.0287 -2.32 -1.537 3.857 -0.828 -0.548 1.376 -0.774 -0.513 1.286 4 C 13 1.0E-4 0.8732 0.4873 -1.0E-4 -0.4873 0.8732 1.0 -2.0E-4 -0.0 -0.146 -0.146 0.292 -19.594 -19.594 39.188 -6.992 -6.992 13.983 -6.536 -6.536 13.072 5 C 13 -0.1383 -0.3008 0.9436 0.9892 0.0056 0.1468 -0.0495 0.9537 0.2968 -0.0045 0.0016 0.0029 -2.41 0.874 1.536 -0.86 0.312 0.548 -0.804 0.291 0.512 6 H 1 -0.1382 0.9853 -0.1003 0.9892 0.1424 0.0355 -0.0492 0.0943 0.9943 -0.0045 0.0016 0.0029 -2.41 0.874 1.536 -0.86 0.312 0.548 -0.804 0.291 0.512 7 H 1 0.1383 0.5793 0.8033 0.9892 -0.0407 -0.141 -0.049 0.8141 -0.5787 -0.0045 0.0016 0.0029 -2.41 0.873 1.536 -0.86 0.312 0.548 -0.804 0.291 0.512 8 H 1 -0.1381 0.9676 -0.2111 0.9892 0.1244 -0.0772 0.0485 0.2195 0.9744 -0.0045 0.0016 0.0029 -2.41 0.874 1.536 -0.86 0.312 0.548 -0.804 0.292 0.512 9 H 1 -0.1384 -0.4061 0.9033 0.9891 -0.1023 0.1055 0.0495 0.9081 0.4158 -0.0045 0.0016 0.0029 -2.41 0.874 1.536 -0.86 0.312 0.548 -0.804 0.292 0.512 10 H 1 0.1384 0.6668 0.7323 0.9891 -0.13 -0.0685 0.0495 0.7338 -0.6776 -0.0045 0.0016 0.0029 -2.41 0.874 1.536 -0.86 0.312 0.548 -0.804 0.292 0.512 11 H 1 0.0 0.9999 0.0162 -0.0 -0.0162 0.9999 1.0 -0.0 0.0 -0.5148 -0.5147 1.0295 -69.079 -69.073 138.152 -24.649 -24.647 49.296 -23.042 -23.04 46.082 12 C 13 -0.0 0.1628 0.9867 0.98 0.1964 -0.0324 -0.199 0.9669 -0.1596 -0.0663 -0.0026 0.0689 -35.393 -1.384 36.777 -12.629 -0.494 13.123 -11.806 -0.462 12.268 13 H 1 0.0 0.9359 0.3524 0.98 -0.0702 0.1864 -0.1992 -0.3453 0.9171 -0.0663 -0.0026 0.0689 -35.394 -1.382 36.775 -12.629 -0.493 13.122 -11.806 -0.461 12.267 14 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C H H H H H H C H H H 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 0.04547 -0.00201 -0.00201 -0.00201 0.05928 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 0.13581 -0.01193 -0.01193 -0.01193 51.11516 -2.26132 -2.26117 -2.26294 66.63951 -0.46658 -0.46716 -0.46722 -0.46756 -0.46799 -0.46749 152.67112 -53.32193 -53.34340 -53.32637 18.23916 -0.80690 -0.80684 -0.80747 23.77863 -0.16649 -0.16669 -0.16671 -0.16684 -0.16699 -0.16681 54.47685 -19.02659 -19.03425 -19.02818 17.05018 -0.75430 -0.75425 -0.75484 22.22855 -0.15563 -0.15583 -0.15585 -0.15596 -0.15610 -0.15594 50.92561 -17.78628 -17.79344 -17.78776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.121767 0.028628 0.028634 0.028662 0.292035 0.001523 0.001523 0.001522 0.001524 0.001524 0.001524 1.029520 0.000240 0.000248 0.000243 0.060885 -0.014923 -0.016517 -0.011522 -0.146018 0.002210 -0.004326 0.000395 -0.004065 0.001646 -0.000431 -0.514782 0.062583 -0.049895 -0.013035 0.060883 -0.013705 -0.012117 -0.017140 -0.146017 -0.003732 0.002803 -0.001917 0.002541 -0.003170 -0.001093 -0.514737 -0.062823 0.049647 0.012793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.000032 -0.001127 -0.000641 0.001742 -0.000070 -0.000315 0.000832 -0.000543 0.000836 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0.53773 0.53774 0.53901 0.55435 0.55435 0.56854 0.56855 0.57577 0.61147 0.61149 0.64245 0.66346 0.66348 0.70318 0.71212 0.71264 0.78991 0.87634 0.87638 0.94138 0.95150 0.95154 0.96679 0.96932 0.96932 0.99866 0.99866 1.00980 1.01948 1.01949 1.04203 1.05230 1.05230 1.10502 1.11750 1.11753 1.11951 1.16241 1.16242 1.17128 1.17814 1.17817 1.18994 1.22458 1.22458 1.28046 1.29119 1.29119 1.31045 1.31045 1.32574 1.34778 1.40370 1.42934 1.42936 1.44613 1.44616 1.46640 1.48104 1.48105 1.52507 1.52508 1.55064 1.56588 1.56589 1.60913 1.62878 1.65017 1.65022 1.66813 1.66813 1.67369 1.69726 1.78870 1.78875 1.83278 1.91384 1.94628 1.94629 1.95076 2.00571 2.00575 2.07603 2.09037 2.09040 2.14619 2.27451 2.27453 2.38839 2.45245 2.45247 2.51102 2.56332 2.56334 2.59190 2.59191 2.61783 2.61786 2.64951 2.64953 2.67255 2.73839 2.73842 2.74479 2.74844 2.78014 2.78818 2.78823 2.80671 2.86537 2.86539 2.88621 2.92782 2.96679 2.96680 2.97233 2.99651 2.99655 3.02783 3.02784 3.03108 3.05725 3.08010 3.08010 3.09070 3.11786 3.11788 3.13831 3.13834 3.14694 3.23896 3.30082 3.30842 3.31506 3.31507 3.31917 3.32982 3.36927 3.36931 3.38986 3.38987 3.45386 3.45390 3.48021 3.49850 3.49900 3.49901 3.50934 3.56902 3.56902 3.60668 3.60669 3.64007 3.64010 3.65806 3.65807 3.69781 3.69782 3.73931 3.79871 3.83123 3.84522 3.84528 3.85897 3.85898 3.89717 3.89719 3.90722 3.90724 3.93517 3.96118 3.96211 4.00402 4.00478 4.02382 4.02382 4.05002 4.07812 4.07813 4.10200 4.11143 4.11146 4.15552 4.15556 4.16988 4.17597 4.17598 4.19231 4.19307 4.22804 4.22806 4.25056 4.27093 4.27095 4.37595 4.37598 4.46455 4.46456 4.50474 4.50476 4.54523 4.54526 4.64002 4.64128 4.67703 4.67707 4.67912 4.70399 4.79499 4.79502 4.85673 4.88234 4.89139 4.89142 4.95229 4.95230 4.95876 4.98040 4.98040 5.04776 5.07222 5.07224 5.08955 5.08957 5.10859 5.11233 5.16568 5.16568 5.20129 5.26840 5.26841 5.40060 5.40441 5.40442 5.44365 5.46186 5.51299 5.51300 5.55814 5.55820 5.55822 5.56900 5.62042 5.62045 5.82101 5.82104 5.85478 5.98650 22.49450 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1.48295 1.48295 1.52677 1.52678 1.55239 1.57074 1.57076 1.61308 1.64530 1.65339 1.65343 1.66969 1.66970 1.67932 1.69757 1.79893 1.79898 1.83299 1.93096 1.94852 1.94853 1.95120 2.01009 2.01013 2.09104 2.09106 2.09222 2.14972 2.27667 2.27669 2.38898 2.45402 2.45404 2.51807 2.56560 2.56562 2.59377 2.59379 2.62029 2.62032 2.65186 2.65187 2.67792 2.74161 2.74163 2.74502 2.75672 2.78418 2.80354 2.80359 2.80734 2.86800 2.86801 2.89926 2.93218 2.97532 2.97534 3.00051 3.00243 3.00246 3.03178 3.03624 3.03625 3.05756 3.08332 3.08333 3.09246 3.11857 3.11858 3.14360 3.14362 3.15315 3.26921 3.30302 3.30979 3.32006 3.32823 3.32824 3.33119 3.38107 3.38110 3.39160 3.39161 3.45743 3.45746 3.48961 3.49899 3.50140 3.50142 3.53055 3.58331 3.58332 3.60830 3.60831 3.64825 3.64827 3.65949 3.65951 3.70596 3.70597 3.74755 3.80253 3.83157 3.84648 3.84654 3.86029 3.86030 3.89986 3.89987 3.91237 3.91238 3.93664 3.96217 3.96329 4.00166 4.00809 4.02707 4.02708 4.05064 4.07911 4.07912 4.10299 4.11471 4.11475 4.15653 4.15657 4.17388 4.17879 4.17880 4.19342 4.19493 4.23230 4.23232 4.25159 4.27234 4.27236 4.37792 4.37795 4.46518 4.46519 4.50420 4.50422 4.54684 4.54686 4.64197 4.64973 4.68493 4.68497 4.68847 4.70444 4.79557 4.79559 4.85760 4.88575 4.89196 4.89199 4.95672 4.95675 4.95860 4.99048 4.99049 5.04845 5.07289 5.07290 5.09565 5.09566 5.10878 5.11630 5.17497 5.17498 5.20552 5.27004 5.27006 5.40535 5.40536 5.41645 5.44814 5.46198 5.51867 5.51868 5.56204 5.56207 5.56258 5.57122 5.62084 5.62087 5.82137 5.82140 5.85502 5.99673 22.49743 22.87518 23.41909 23.54238 23.55516 23.55519 2-A. 0.3135 -0.0001 -0.0000 0.3135 -46.0264 -34.9587 -34.9589 0.0018 0.0001 -0.0001 -7.3784 3.6893 3.6891 0.0018 0.0001 -0.0001 2.5485 -1.7887 -0.9348 -0.8030 -0.0021 -0.0004 -0.8033 1.7888 0.9344 -0.0001 -565.3655 -169.0406 -169.0349 0.0082 -0.0009 -1.4335 -0.0010 -0.7819 0.0009 -110.5113 -110.5124 -56.3463 -0.0008 0.7825 1.4411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-MOLSCI-D140-105 FOO 19-Jun-2026 0 Title Card Required 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-233.8513089 S2=0.775124 S2-1=0. S2A=0.750183 RMSD=5.886e-09 Dipole=0.1233287,-0.0000335,-0.0000063 Quadrupole=-5.4856798,2.7429377,2.7427422,0.001317,0.0000563,-0.0000413 PG=C01 [X(C6H9)] 0 0.132141 -0.0001 -0.000014 0 -0.646931 -0.811829 -1.003752 0 -0.646848 -0.463336 1.204963 0 -0.64654 1.275258 -0.2012 0 -1.452476 0.000194 0.000002 0 -0.64548 -1.89987 -0.885257 0 -0.645225 -0.468717 -2.043047 0 -0.645392 -1.534974 1.427319 0 -0.645065 0.183233 2.08804 0 -0.64473 2.003662 0.615679 0 -0.644811 1.716743 -1.202681 0 2.554471 -0.000141 -0.000007 0 2.70255 -1.066718 0.174295 0 2.702654 0.382254 -1.010806 0 2.7026 0.684108 0.836513