Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 43 43 568 (5D, 7F) def2TZVPP 72 C1[X(C12H14)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2868,.2544,-.0138;1.3635,1.3644,.0822;1.0133,-.5386,-1.1353;.9428,-.5346,1.018;2.1397,.5439,-1.0044;2.0604,.5249,1.1995;1.1922,2.449,.0555;1.7088,-1.3849,-.0257;.5776,-.885,-2.0823;2.8264,-.2919,.1019;2.6606,.9912,-1.8576;2.5039,.8863,2.1358;1.8859,-2.4675,-.0152;3.8991,-.515,.1431;-1.5983,.5992,-.0936;-3.5359,.8176,-.1905;-2.0829,-.8602,.0037;-1.5264,1.1975,.8171;-1.4278,1.1099,-1.0434;-3.5559,-.6023,.3274;-3.7875,.9509,-1.2493;-3.9049,1.6344,.4399;-1.5156,-1.4379,.7519;-1.9537,-1.3536,-.9723;-3.7357,-.6317,1.4126;-4.2797,-1.28,-.1519; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_762_C-TS-cubene-fo_tight_redo_stableSP/Gau-80055.inp" -scrdir="/fast/scratch/foo/job_762_C-TS-cubene-fo_tight_redo_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 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=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 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=1/1 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 25 26 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 1 1 0 1 1 1 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 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 642 A 568 A 850 642 685.0089212939 26 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 -0.0183811999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2868,.2544,-.0138;1.3634,1.3644,.0822;1.0133,-.5386,-1.1353;.9428,-.5346,1.018;2.1397,.5439,-1.0044;2.0604,.5249,1.1996;1.1921,2.449,.0555;1.7088,-1.3849,-.0257;.5776,-.885,-2.0823;2.8264,-.2919,.1019;2.6606,.9912,-1.8576;2.5039,.8863,2.1358;1.8858,-2.4675,-.0152;3.8991,-.515,.143;-1.5983,.5992,-.0936;-3.5359,.8176,-.1905;-2.0829,-.8602,.0037;-1.5264,1.1975,.8171;-1.4278,1.11,-1.0434;-3.5559,-.6023,.3274;-3.7875,.9509,-1.2493;-3.9049,1.6344,.4399;-1.5157,-1.4379,.7519;-1.9537,-1.3536,-.9723;-3.7357,-.6317,1.4126;-4.2797,-1.28,-.1519; 0.000000 1.549337 0.000000 1.553781 2.286131 0.000000 1.455188 2.158441 2.154504 0.000000 2.120899 1.567346 1.567738 2.585751 0.000000 2.165910 1.561738 2.771117 1.550653 2.205482 0.000000 2.375006 1.098364 3.221126 3.144912 2.377100 2.401059 0.000000 2.170124 2.773017 1.559214 1.548954 2.205417 2.296138 3.869410 0.000000 2.379325 3.219060 1.098428 3.141359 2.375636 3.867415 4.007876 2.399766 0.000000 2.600246 2.209941 2.208854 2.108618 1.547258 1.568001 3.191434 1.568484 3.190537 0.000000 3.094710 2.363212 2.361320 3.680790 1.095135 3.150193 2.818040 3.147638 2.812410 2.348029 0.000000 3.152061 2.397119 3.866827 2.388588 3.179740 1.097186 2.913783 3.234642 4.963881 2.372531 3.997799 0.000000 3.156844 3.868583 2.395139 2.386040 3.179873 3.234272 4.965707 1.097035 2.913520 2.373149 3.994659 4.032015 0.000000 3.696608 3.156764 3.156368 3.083123 2.352299 2.361800 4.015002 2.362769 4.015116 1.096399 2.793700 2.807367 2.809016 0.000000 1.918069 3.064040 3.033167 2.996411 3.847769 3.881254 3.351178 3.857239 3.300356 4.517783 4.626427 4.677644 4.642243 5.614149 0.000000 3.868001 4.937277 4.840101 4.831919 5.740166 5.773785 5.007602 5.690751 4.837183 6.464909 6.419193 6.472616 6.341748 7.560788 1.952242 0.000000 2.618815 4.102708 3.314668 3.207758 4.562691 4.529419 4.656091 3.827939 3.380870 4.943075 5.421549 5.351122 4.281928 5.993556 1.540841 2.227949 0.000000 2.206299 2.986509 3.643605 3.022846 4.145543 3.669376 3.088183 4.224429 4.143664 4.655845 4.972705 4.251952 5.076289 5.729138 1.091973 2.279778 2.281503 0.000000 2.175319 3.020425 2.947053 3.545971 3.612366 4.188212 3.140822 4.135017 3.013447 4.623346 4.170438 5.061162 4.983563 5.694205 1.091792 2.292762 2.325292 1.865130 0.000000 3.951807 5.303563 4.797982 4.551897 5.960465 5.794331 5.650484 5.334230 4.792923 6.393822 6.779262 6.496692 5.762727 7.457760 2.335165 1.511499 1.530018 2.756398 3.056041 0.000000 4.314099 5.336295 5.027787 5.451881 5.946178 6.354255 5.361296 6.096061 4.808133 6.863941 6.476868 7.144515 6.737580 7.947990 2.500367 1.096438 2.784879 3.072972 2.373956 2.225274 0.000000 4.436296 5.287351 5.602801 5.342171 6.309689 6.114993 5.175992 6.391119 5.727253 7.009640 6.985560 6.671406 7.110945 8.099985 2.583894 1.095792 3.119753 2.447484 2.934445 2.266557 1.826054 0.000000 2.588279 4.073161 3.281109 2.632639 4.513739 4.103820 4.788028 3.317301 3.566503 4.537559 5.491023 4.844988 3.635757 5.526467 2.207191 3.171239 1.102421 2.636253 3.118082 2.245239 3.856469 3.904491 0.000000 2.919633 4.416225 3.081195 3.608572 4.511942 4.935463 5.041075 3.782953 2.803448 5.013048 5.251116 5.877693 4.110823 6.016838 2.170713 2.797958 1.101220 3.145229 2.520085 2.195567 2.958065 3.837917 1.780913 0.000000 4.359022 5.635256 5.390159 4.696149 6.461044 5.914277 5.967960 5.681475 5.557310 6.700404 7.364907 6.462200 6.083698 7.740544 2.890091 2.170367 2.183850 2.929458 3.793677 1.100485 3.097307 2.471872 2.452637 3.063432 0.000000 4.819364 6.236370 5.434337 5.403557 6.727688 6.729097 6.624874 5.990707 5.241730 7.178943 7.499048 7.479482 6.280336 8.219747 3.274842 2.225880 2.241927 3.828456 3.826181 1.101268 2.534434 2.997391 2.912306 2.467509 1.778718 0.000000 C12H14 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 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2868,-.2544,.0138;1.3634,-1.3644,-.0822;1.0133,.5386,1.1353;.9428,.5346,-1.018;2.1397,-.5439,1.0044;2.0604,-.5249,-1.1996;1.1921,-2.449,-.0555;1.7088,1.3849,.0257;.5776,.885,2.0823;2.8264,.2919,-.1019;2.6606,-.9912,1.8576;2.5039,-.8863,-2.1358;1.8858,2.4675,.0152;3.8991,.515,-.143;-1.5983,-.5992,.0936;-3.5359,-.8176,.1905;-2.0829,.8602,-.0037;-1.5264,-1.1975,-.8171;-1.4278,-1.11,1.0434;-3.5559,.6023,-.3274;-3.7875,-.9509,1.2493;-3.9049,-1.6344,-.4399;-1.5157,1.4379,-.7519;-1.9537,1.3536,.9723;-3.7357,.6317,-1.4126;-4.2797,1.28,.1519; 2.6234428 0.5925547 0.5692287 -10.30183 -10.29849 -10.29694 -10.29464 -10.29359 -10.29223 -10.29163 -10.29152 -10.28980 -10.28320 -10.27697 -10.27095 -1.06860 -0.92325 -0.83939 -0.83246 -0.81845 -0.77304 -0.74117 -0.65763 -0.65184 -0.64704 -0.61531 -0.59839 -0.57021 -0.54513 -0.53319 -0.53212 -0.52897 -0.52247 -0.48948 -0.46890 -0.46803 -0.42211 -0.41002 -0.40262 -0.39585 -0.36588 -0.35768 -0.34894 -0.34350 -0.33234 -0.23518 0.00807 0.10333 0.11608 0.12319 0.12578 0.13308 0.14164 0.14564 0.16918 0.17652 0.17974 0.18167 0.18265 0.18598 0.19450 0.20368 0.21697 0.22236 0.22990 0.23966 0.24470 0.25136 0.25635 0.26525 0.27057 0.28234 0.29177 0.29459 0.29831 0.30189 0.30282 0.31532 0.32143 0.32812 0.33059 0.34652 0.35058 0.35995 0.37402 0.38363 0.39165 0.40161 0.41611 0.42026 0.42829 0.43713 0.44178 0.45247 0.46269 0.47095 0.47410 0.48130 0.48898 0.49127 0.49220 0.49385 0.49825 0.49922 0.50684 0.51100 0.51724 0.52250 0.52407 0.52536 0.53160 0.54143 0.54682 0.54733 0.55708 0.56005 0.57456 0.58002 0.59084 0.59946 0.62030 0.62067 0.63164 0.63483 0.66082 0.67593 0.69245 0.70281 0.71843 0.72712 0.74471 0.75437 0.76733 0.78080 0.81287 0.82550 0.83816 0.85794 0.86080 0.86765 0.87988 0.88422 0.89068 0.89641 0.90269 0.91950 0.92814 0.94399 0.95324 0.96808 0.97411 0.97688 0.98812 0.99738 1.00472 1.01351 1.01683 1.02158 1.03458 1.04195 1.05072 1.06636 1.06923 1.07273 1.09796 1.10611 1.10747 1.11940 1.12511 1.13887 1.14603 1.15764 1.16855 1.17513 1.17941 1.18575 1.19907 1.21281 1.21962 1.22213 1.23044 1.23280 1.24045 1.25108 1.25723 1.26415 1.27116 1.27783 1.28690 1.28939 1.29575 1.30134 1.31289 1.32188 1.32836 1.33249 1.33647 1.34791 1.35115 1.36748 1.38018 1.39616 1.39947 1.41256 1.42240 1.43817 1.45275 1.46222 1.47723 1.48017 1.49630 1.50779 1.51177 1.52612 1.53794 1.55782 1.56243 1.56764 1.57322 1.60730 1.61020 1.62452 1.63086 1.63616 1.64962 1.65440 1.67155 1.68345 1.69394 1.69811 1.70252 1.71077 1.72522 1.73545 1.75803 1.76655 1.77216 1.77802 1.78901 1.79634 1.80989 1.82377 1.83436 1.85417 1.86884 1.90120 1.90211 1.91614 1.92466 1.93952 1.95449 1.97006 2.02472 2.06590 2.10222 2.13685 2.15856 2.17574 2.18922 2.20573 2.22059 2.23954 2.25785 2.26933 2.28634 2.31550 2.34537 2.38445 2.38753 2.41916 2.42720 2.44776 2.47116 2.48878 2.49251 2.50288 2.51070 2.52024 2.54205 2.56014 2.57989 2.60911 2.61289 2.63417 2.65213 2.65762 2.66078 2.66833 2.68047 2.69255 2.69594 2.70335 2.71483 2.72244 2.73453 2.75660 2.78003 2.79660 2.81183 2.81988 2.83365 2.83699 2.84748 2.85328 2.86514 2.87370 2.87738 2.88804 2.90052 2.92118 2.93327 2.94852 2.95737 2.95794 2.96610 2.97397 2.99239 3.00424 3.03631 3.04571 3.05418 3.07352 3.09069 3.10778 3.12105 3.12420 3.12916 3.13836 3.15166 3.15416 3.17323 3.18001 3.19685 3.20015 3.21160 3.21716 3.22240 3.23741 3.24323 3.24707 3.26238 3.28052 3.28534 3.29116 3.29908 3.30980 3.31697 3.32178 3.33546 3.33904 3.34643 3.35311 3.36080 3.37030 3.37480 3.38645 3.39231 3.40079 3.40916 3.41859 3.43056 3.43831 3.44820 3.46132 3.47374 3.47489 3.49650 3.50948 3.51321 3.53596 3.55645 3.56290 3.56973 3.57357 3.58953 3.59820 3.60856 3.62064 3.62920 3.63817 3.66223 3.67233 3.68000 3.68295 3.69132 3.70028 3.70813 3.71890 3.72359 3.73190 3.73683 3.74107 3.75304 3.75536 3.76108 3.78024 3.78816 3.79691 3.80217 3.81557 3.82669 3.83082 3.85302 3.86498 3.87986 3.88515 3.89139 3.89673 3.90004 3.90743 3.91465 3.92401 3.92931 3.94124 3.94218 3.95502 3.96604 3.97387 3.98334 3.99219 4.01675 4.02254 4.02342 4.03591 4.04223 4.05486 4.06770 4.06905 4.09768 4.10009 4.10567 4.11714 4.13251 4.13955 4.15089 4.16002 4.17300 4.18472 4.18960 4.19500 4.20063 4.21383 4.21470 4.22991 4.23998 4.24210 4.25206 4.26746 4.27519 4.27958 4.28420 4.30068 4.30614 4.31972 4.32107 4.32875 4.36234 4.36632 4.36973 4.37112 4.38124 4.38976 4.41684 4.43407 4.45549 4.47307 4.48486 4.50724 4.52450 4.54555 4.55948 4.58436 4.58797 4.58928 4.60458 4.61459 4.62751 4.63309 4.65933 4.66454 4.68907 4.68989 4.70719 4.72431 4.74250 4.74492 4.76194 4.78120 4.79656 4.81391 4.81759 4.84056 4.85731 4.86673 4.88864 4.90024 4.91347 4.91888 4.94542 4.95397 4.97226 4.98598 5.01385 5.03075 5.04394 5.06415 5.07184 5.08657 5.09286 5.10352 5.11764 5.12270 5.12501 5.15885 5.16475 5.16903 5.20130 5.21451 5.23166 5.24724 5.25305 5.28298 5.30944 5.34197 5.34520 5.38440 5.40671 5.41539 5.41740 5.45775 5.46903 5.47362 5.50936 5.51269 5.53862 5.54221 5.55511 5.57091 5.58482 5.59238 5.61519 5.62822 5.65817 5.67376 5.70773 5.73151 5.75991 5.79031 5.80208 5.83851 5.86850 5.87761 5.91457 5.92260 5.93232 5.96390 5.99016 5.99243 6.45309 22.64616 22.97034 23.15345 23.16342 23.28786 23.53073 23.54647 23.58736 23.64823 23.77204 24.00512 24.29150 -10.30402 -10.29846 -10.29749 -10.29406 -10.29272 -10.29200 -10.29195 -10.28985 -10.28279 -10.28217 -10.27822 -10.27743 -1.07131 -0.91782 -0.84102 -0.83090 -0.82436 -0.77055 -0.73252 -0.65853 -0.65275 -0.64340 -0.61759 -0.60017 -0.56788 -0.54130 -0.53498 -0.53321 -0.52979 -0.52346 -0.48734 -0.46572 -0.46146 -0.42447 -0.41671 -0.40240 -0.39940 -0.36676 -0.35901 -0.35227 -0.34759 -0.32129 -0.24751 0.01203 0.10347 0.11447 0.12281 0.12612 0.13293 0.14219 0.14652 0.16962 0.17613 0.17967 0.18158 0.18244 0.18736 0.19475 0.20347 0.21822 0.22271 0.23159 0.24017 0.24540 0.25244 0.25492 0.26461 0.27056 0.28203 0.29054 0.29561 0.29770 0.30184 0.30298 0.31535 0.32453 0.32837 0.33060 0.34980 0.35367 0.36031 0.37447 0.38334 0.39208 0.40158 0.41473 0.41928 0.42793 0.43697 0.44065 0.45341 0.46248 0.47087 0.47392 0.48160 0.48754 0.49072 0.49217 0.49356 0.49838 0.49975 0.50697 0.51226 0.51695 0.52347 0.52444 0.52495 0.53208 0.54447 0.54710 0.54862 0.55573 0.56196 0.57400 0.58049 0.59168 0.60053 0.62058 0.62142 0.63331 0.63498 0.66166 0.67734 0.69276 0.70279 0.71915 0.72558 0.74436 0.75447 0.76727 0.78261 0.81383 0.82230 0.83600 0.85814 0.86103 0.86772 0.87998 0.88333 0.89031 0.89626 0.90087 0.92017 0.92883 0.94426 0.95361 0.96870 0.97486 0.97802 0.98805 0.99814 1.00474 1.01388 1.01798 1.02271 1.03513 1.04165 1.05144 1.06477 1.06909 1.07129 1.09832 1.10624 1.10760 1.11971 1.12485 1.13814 1.14620 1.15704 1.16868 1.17475 1.17988 1.18702 1.19907 1.21167 1.21954 1.22376 1.23036 1.23196 1.23991 1.24927 1.25764 1.26359 1.26987 1.27730 1.28529 1.29156 1.29499 1.30165 1.31277 1.32173 1.32957 1.33285 1.33552 1.34795 1.35075 1.36775 1.38088 1.39562 1.40002 1.41231 1.42298 1.43796 1.45418 1.46201 1.47643 1.47984 1.49757 1.50844 1.51120 1.52582 1.53986 1.55851 1.56316 1.56921 1.57383 1.60829 1.60887 1.62449 1.63119 1.63337 1.64887 1.65683 1.67467 1.68203 1.69252 1.69851 1.70296 1.71176 1.72702 1.73586 1.75865 1.76655 1.77138 1.77947 1.78834 1.79678 1.81053 1.82478 1.83432 1.85401 1.86921 1.90093 1.90239 1.91724 1.92524 1.93667 1.95508 1.96976 2.02419 2.06498 2.10247 2.13634 2.15766 2.17453 2.19081 2.20475 2.21873 2.23669 2.25951 2.26884 2.28563 2.31523 2.34834 2.38405 2.38715 2.41881 2.42371 2.44767 2.46959 2.48830 2.49148 2.50300 2.51187 2.52174 2.54205 2.56045 2.58190 2.60905 2.61657 2.63490 2.65195 2.65718 2.65956 2.66872 2.68040 2.69258 2.69635 2.70270 2.71505 2.72369 2.73455 2.75835 2.78151 2.79736 2.81107 2.82004 2.83262 2.83595 2.84655 2.85290 2.86472 2.87175 2.87842 2.88809 2.90448 2.92036 2.93373 2.94996 2.95625 2.95765 2.96681 2.97800 2.99116 3.00514 3.03911 3.04713 3.05435 3.07241 3.09014 3.10766 3.12142 3.12383 3.13007 3.14009 3.15134 3.15451 3.17436 3.18469 3.19804 3.20135 3.21469 3.21752 3.22203 3.23707 3.24205 3.24894 3.26100 3.28112 3.28532 3.29206 3.29884 3.30926 3.31703 3.32397 3.33615 3.33799 3.34602 3.35363 3.35961 3.37103 3.37390 3.38739 3.39281 3.40220 3.41121 3.41646 3.43215 3.43918 3.45013 3.45922 3.47277 3.47603 3.49635 3.50689 3.51395 3.53712 3.55703 3.56250 3.56963 3.57304 3.59114 3.60051 3.60877 3.62073 3.62785 3.63892 3.66097 3.66986 3.67973 3.68047 3.68928 3.69806 3.70988 3.71642 3.72147 3.73183 3.73672 3.74125 3.75434 3.75533 3.76164 3.78248 3.78757 3.79749 3.80164 3.81702 3.82690 3.82954 3.85186 3.86558 3.87892 3.88601 3.89202 3.89631 3.89962 3.90719 3.91450 3.92336 3.92880 3.93959 3.94161 3.95597 3.96504 3.97448 3.98070 3.99273 4.01600 4.02241 4.02465 4.03726 4.04017 4.05481 4.06798 4.06967 4.09691 4.09826 4.10594 4.11691 4.13118 4.13885 4.15155 4.15988 4.17229 4.18343 4.18833 4.19325 4.20156 4.21382 4.21511 4.23041 4.23959 4.24368 4.25191 4.26599 4.27350 4.28039 4.28453 4.30087 4.30386 4.31856 4.32162 4.32983 4.36028 4.36623 4.37120 4.37172 4.38149 4.39028 4.41651 4.43440 4.45606 4.47447 4.48351 4.50829 4.52407 4.54510 4.56138 4.58286 4.58857 4.58961 4.60527 4.61431 4.62686 4.63411 4.65914 4.66803 4.68996 4.69087 4.70915 4.72612 4.74204 4.74523 4.76136 4.78157 4.79668 4.81563 4.81968 4.84254 4.85714 4.86775 4.89038 4.89880 4.91352 4.91898 4.94422 4.95307 4.97315 4.98897 5.01571 5.03077 5.04220 5.06473 5.07150 5.08592 5.09477 5.10388 5.11698 5.12215 5.12474 5.15870 5.16332 5.16956 5.20676 5.21385 5.23145 5.24739 5.25237 5.28381 5.30626 5.34404 5.34577 5.38412 5.40655 5.41578 5.41664 5.45893 5.47217 5.47251 5.50806 5.51168 5.53910 5.54284 5.55640 5.57014 5.58575 5.59209 5.61628 5.62824 5.65841 5.67565 5.70727 5.73457 5.76131 5.79159 5.80404 5.83968 5.86783 5.87830 5.91308 5.92204 5.93150 5.96448 5.98926 5.99150 6.45155 22.63970 22.96742 23.15537 23.16285 23.29305 23.53196 23.54606 23.58976 23.64868 23.77144 24.00478 24.29104 1-A. 0.2764 -0.7222 1.3170 1.5273 -69.9114 -72.0545 -72.6508 -0.3662 0.7054 1.6863 1.6275 -0.5156 -1.1119 -0.3662 0.7054 1.6863 17.0778 -1.5391 7.8018 0.5796 2.0054 0.2293 -2.9970 -4.7360 1.8147 -1.3143 -2296.7116 -417.1382 -319.6406 -6.1072 0.8795 3.2132 4.7560 3.1600 7.1482 -448.8682 -417.8400 -124.8620 4.2845 2.7403 -5.9247 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= 639 638 638 638 639 MxSgAt= 26 MxSgA2= 26. 1 open 1 0 1 -465.164697957419 -465.232789816908 -0.068091859489 -465.304862246043 -0.072072429135 -465.312028113393 -0.007165867349 -465.313246581596 -0.001218468203 -465.313957695751 -0.000711114155 -465.314289550910 -0.000331855160 -465.314429536176 -0.000139985265 -465.314494171860 -0.000064635684 -465.314545097167 -0.000050925307 -465.314560376129 -0.000015278963 -465.314572247437 -0.000011871308 -465.314573315380 -0.000001067943 -465.314571218863 0.000002096517 -465.314566940429 0.000004278434 -465.314565957347 0.000000983083 -465.314490958637 0.000074998710 -465.314524217296 -0.000033258659 -465.314524413515 -0.000000196219 -465.314524424025 -0.000000010511 -465.314524432040 -0.000000008014 -465.314524434057 -0.000000002017 -465.314524436582 -0.000000002525 -465.314524438585 -0.000000002002 -465.314524439299 -0.000000000714 -465.314524439464 -0.000000000165 -465.314524439463 0.000000000001 -465.314524439481 -0.000000000018 -465.314524439478 0.000000000003 -465.314524439 29 0.5655 4.626079046754e+02 -2.448837612889e+03 8.359246436805e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423637818 LenY= 64423225012 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. 0.5655 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C H C H C H H H H C C C H H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 0.16477 -0.02353 -0.02465 -0.14469 -0.00254 0.01363 0.00050 0.01074 0.00050 -0.03242 -0.00098 -0.00174 -0.00147 -0.00630 0.03640 0.15360 0.06764 0.01403 0.01821 -0.01996 -0.00564 -0.00493 0.00007 -0.00079 0.00054 0.00304 92.61700 -13.22384 -13.85489 -81.32774 -1.42577 7.66165 1.10659 6.03772 1.12177 -18.22582 -2.19726 -3.88894 -3.29474 -14.07442 20.46002 86.33699 38.01975 31.35325 40.69453 -11.22051 -12.59820 -11.01338 0.15889 -1.77050 1.21695 6.78614 33.04805 -4.71860 -4.94377 -29.01976 -0.50875 2.73387 0.39486 2.15441 0.40028 -6.50343 -0.78404 -1.38767 -1.17565 -5.02210 7.30064 30.80719 13.56639 11.18762 14.52082 -4.00376 -4.49535 -3.92985 0.05670 -0.63176 0.43424 2.42146 30.89371 -4.41100 -4.62150 -27.12801 -0.47559 2.55565 0.36912 2.01397 0.37418 -6.07948 -0.73293 -1.29721 -1.09901 -4.69472 6.82473 28.79892 12.68202 10.45832 13.57424 -3.74276 -4.20231 -3.67367 0.05300 -0.59058 0.40593 2.26361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 0.333406 0.014103 0.016345 0.025288 0.011638 -0.015359 0.002760 -0.004006 -0.000174 -0.006111 0.001866 -0.001826 0.003218 -0.004485 -0.185224 0.562937 -0.008238 0.004869 0.006357 -0.004264 -0.000310 0.003068 -0.007943 -0.002276 -0.004595 -0.003281 -0.136573 -0.005529 0.013731 0.188142 -0.002053 0.009585 -0.002986 0.029788 0.002429 0.012875 -0.000377 -0.000626 -0.005452 0.002760 0.086221 -0.276256 0.031795 -0.002534 -0.000658 0.006742 -0.034041 0.006624 0.006074 0.003170 0.002647 0.006950 -0.196833 -0.008574 -0.030076 -0.213430 -0.009585 0.005774 0.000227 -0.025783 -0.002255 -0.006764 -0.001489 0.002452 0.002234 0.001725 0.099003 -0.286681 -0.023557 -0.002335 -0.005699 -0.002478 0.034351 -0.009692 0.001870 -0.000894 0.001948 -0.003669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 0.115396 0.012376 0.013299 0.214313 0.003623 0.044942 -0.003927 0.008370 0.002706 0.015804 0.000462 0.007501 -0.005529 -0.000953 -0.071555 -0.107160 0.017884 -0.005743 -0.002010 -0.007259 -0.002987 0.009984 0.005430 0.003059 -0.001418 -0.002602 -0.040851 -0.018861 -0.016219 -0.418525 -0.005009 -0.042369 -0.001238 -0.062426 0.003707 -0.030018 -0.000383 0.004736 -0.003855 -0.000877 0.022886 -0.010289 0.008039 -0.001194 0.002805 0.001163 -0.012800 0.011280 0.003733 0.002772 0.000947 0.000317 0.025455 0.020641 0.012623 0.259089 0.006188 0.019073 0.001643 -0.000057 0.001479 0.009353 0.001048 -0.004910 -0.006639 0.001099 0.004253 0.001232 0.014307 -0.005497 0.007544 -0.002882 -0.007660 0.033166 -0.004045 0.003079 -0.006533 -0.000977 0.166 -0.4933 0.8539 -0.1595 0.8411 0.5169 0.9731 0.222 -0.061 -0.2195 -0.1428 0.3623 -29.452 -19.164 48.616 -10.509 -6.838 17.347 -9.824 -6.392 16.217 1 C 13 0.3981 -0.6025 0.6918 0.2617 0.7973 0.5439 0.8792 0.0355 -0.475 -0.0374 0.0126 0.0248 -5.019 1.692 3.327 -1.791 0.604 1.187 -1.674 0.565 1.11 2 C 13 0.3271 -0.2917 0.8988 -0.5367 0.7255 0.4308 0.7777 0.6234 -0.0808 -0.0401 0.0114 0.0287 -5.378 1.528 3.85 -1.919 0.545 1.374 -1.794 0.51 1.284 3 C 13 0.5646 -0.3675 0.739 -0.1633 0.828 0.5365 0.8091 0.4236 -0.4075 -0.662 0.3138 0.3483 -88.839 42.105 46.734 -31.7 15.024 16.676 -29.633 14.045 15.589 4 C 13 0.2289 -0.4857 0.8436 -0.0546 0.8588 0.5093 0.9719 0.1627 -0.1701 -0.0145 0.0014 0.0131 -1.947 0.186 1.761 -0.695 0.066 0.628 -0.649 0.062 0.587 5 C 13 0.7184 -0.4918 0.492 -0.083 0.6417 0.7625 0.6907 0.5886 -0.4201 -0.0751 0.0264 0.0487 -10.084 3.548 6.536 -3.598 1.266 2.332 -3.364 1.183 2.18 6 C 13 0.4156 0.8921 -0.1771 0.383 0.0049 0.9237 0.825 -0.4518 -0.3396 -0.0051 -3.0E-4 0.0054 -2.744 -0.148 2.892 -0.979 -0.053 1.032 -0.915 -0.049 0.965 7 H 1 0.6446 -0.0494 0.7629 -0.199 0.9527 0.2298 0.7381 0.3 -0.6043 -0.0785 0.028 0.0505 -10.538 3.761 6.777 -3.76 1.342 2.418 -3.515 1.254 2.26 8 C 13 -0.6249 0.0719 0.7774 -0.5115 0.7145 -0.4772 0.5898 0.6959 0.4097 -0.0051 -5.0E-4 0.0056 -2.72 -0.265 2.984 -0.97 -0.094 1.065 -0.907 -0.088 0.995 9 H 1 0.6843 -0.3085 0.6607 -0.1635 0.8182 0.5513 0.7106 0.4853 -0.5094 -0.0422 0.016 0.0262 -5.665 2.15 3.516 -2.022 0.767 1.255 -1.89 0.717 1.173 10 C 13 0.1385 -0.52 0.8428 -0.1115 0.8374 0.535 0.9841 0.1681 -0.058 -0.0022 2.0E-4 0.002 -1.173 0.123 1.05 -0.419 0.044 0.375 -0.391 0.041 0.35 11 H 1 0.658 -0.6201 -0.4272 0.5676 0.0356 0.8226 0.4948 0.7837 -0.3754 -0.012 0.0055 0.0065 -6.386 2.939 3.447 -2.279 1.049 1.23 -2.13 0.98 1.15 12 H 1 0.3995 0.7878 0.4688 0.6206 -0.6088 0.4942 -0.6747 -0.0935 0.7321 -0.0122 0.0056 0.0066 -6.513 2.973 3.54 -2.324 1.061 1.263 -2.173 0.992 1.181 13 H 1 0.9872 0.1091 0.1163 -0.0371 -0.5519 0.8331 -0.1551 0.8267 0.5408 -0.0047 0.001 0.0037 -2.504 0.553 1.951 -0.894 0.197 0.696 -0.835 0.184 0.651 14 H 1 0.968 0.2392 -0.0763 -0.0145 0.3567 0.9341 -0.2506 0.9031 -0.3488 -0.2047 0.1003 0.1044 -27.47 13.455 14.015 -9.802 4.801 5.001 -9.163 4.488 4.675 15 C 13 0.1249 0.992 0.0206 0.0093 -0.022 0.9997 0.9921 -0.1247 -0.012 -0.2897 -0.2868 0.5765 -38.878 -38.486 77.365 -13.873 -13.733 27.606 -12.968 -12.838 25.806 16 C 13 -0.2499 -0.1541 0.9559 0.9006 -0.3995 0.171 0.3556 0.9037 0.2386 -0.028 -0.0146 0.0426 -3.753 -1.965 5.718 -1.339 -0.701 2.04 -1.252 -0.656 1.907 17 C 13 0.3359 0.7279 0.5978 -0.4499 -0.4336 0.7808 0.8275 -0.5312 0.1818 -0.0097 0.0014 0.0083 -5.175 0.75 4.425 -1.847 0.268 1.579 -1.726 0.25 1.476 18 H 1 -0.1868 -0.5741 0.7972 -0.0035 0.8119 0.5838 0.9824 -0.1063 0.1537 -0.0118 0.0048 0.007 -6.29 2.548 3.742 -2.244 0.909 1.335 -2.098 0.85 1.248 19 H 1 0.8907 0.4519 0.0493 -0.1439 0.1776 0.9735 -0.4311 0.8742 -0.2232 -0.0079 -0.0032 0.0111 -1.058 -0.426 1.484 -0.377 -0.152 0.529 -0.353 -0.142 0.495 20 C 13 0.1315 0.9825 0.1319 0.9443 -0.1646 0.2849 -0.3016 -0.0871 0.9494 -0.0355 -0.0037 0.0391 -18.924 -1.948 20.873 -6.753 -0.695 7.448 -6.313 -0.65 6.962 21 H 1 -0.0758 -0.6022 0.7948 0.9202 -0.3492 -0.1768 0.3841 0.7179 0.5806 -0.0359 -0.0029 0.0388 -19.152 -1.541 20.693 -6.834 -0.55 7.384 -6.388 -0.514 6.903 22 H 1 0.8716 -0.3472 -0.3461 0.4486 0.2799 0.8488 0.1978 0.895 -0.3997 -0.0116 0.0025 0.0091 -6.183 1.338 4.845 -2.206 0.478 1.729 -2.062 0.446 1.616 23 H 1 0.8325 -0.1144 -0.5421 0.3688 -0.6156 0.6964 0.4134 0.7797 0.4703 -0.0045 -0.0021 0.0066 -2.402 -1.146 3.547 -0.857 -0.409 1.266 -0.801 -0.382 1.183 24 H 1 0.9147 0.3483 0.2051 -0.3852 0.5977 0.7031 -0.1223 0.7221 -0.6809 -0.0049 -0.0041 0.009 -2.626 -2.2 4.827 -0.937 -0.785 1.722 -0.876 -0.734 1.61 25 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 25 26 C C C C C C H C H C H H H H C C C H H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 0.16477 -0.02353 -0.02465 -0.14469 -0.00254 0.01363 0.00050 0.01074 0.00050 -0.03242 -0.00098 -0.00174 -0.00147 -0.00630 0.03640 0.15360 0.06764 0.01403 0.01821 -0.01996 -0.00564 -0.00493 0.00007 -0.00079 0.00054 0.00304 92.61700 -13.22384 -13.85489 -81.32774 -1.42577 7.66165 1.10659 6.03772 1.12177 -18.22582 -2.19726 -3.88894 -3.29474 -14.07442 20.46002 86.33699 38.01975 31.35325 40.69453 -11.22051 -12.59820 -11.01338 0.15889 -1.77050 1.21695 6.78614 33.04805 -4.71860 -4.94377 -29.01976 -0.50875 2.73387 0.39486 2.15441 0.40028 -6.50343 -0.78404 -1.38767 -1.17565 -5.02210 7.30064 30.80719 13.56639 11.18762 14.52082 -4.00376 -4.49535 -3.92985 0.05670 -0.63176 0.43424 2.42146 30.89371 -4.41100 -4.62150 -27.12801 -0.47559 2.55565 0.36912 2.01397 0.37418 -6.07948 -0.73293 -1.29721 -1.09901 -4.69472 6.82473 28.79892 12.68202 10.45832 13.57424 -3.74276 -4.20231 -3.67367 0.05300 -0.59058 0.40593 2.26361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 0.333406 0.014103 0.016345 0.025288 0.011638 -0.015359 0.002760 -0.004006 -0.000174 -0.006111 0.001866 -0.001826 0.003218 -0.004485 -0.185224 0.562937 -0.008238 0.004869 0.006357 -0.004264 -0.000310 0.003068 -0.007943 -0.002276 -0.004595 -0.003281 -0.136573 -0.005529 0.013731 0.188142 -0.002053 0.009585 -0.002986 0.029788 0.002429 0.012875 -0.000377 -0.000626 -0.005452 0.002760 0.086221 -0.276256 0.031795 -0.002534 -0.000658 0.006742 -0.034041 0.006624 0.006074 0.003170 0.002647 0.006950 -0.196833 -0.008574 -0.030076 -0.213430 -0.009585 0.005774 0.000227 -0.025783 -0.002255 -0.006764 -0.001489 0.002452 0.002234 0.001725 0.099003 -0.286681 -0.023557 -0.002335 -0.005699 -0.002478 0.034351 -0.009692 0.001870 -0.000894 0.001948 -0.003669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 0.115396 0.012376 0.013299 0.214313 0.003623 0.044942 -0.003927 0.008370 0.002706 0.015804 0.000462 0.007501 -0.005529 -0.000953 -0.071555 -0.107160 0.017884 -0.005743 -0.002010 -0.007259 -0.002987 0.009984 0.005430 0.003059 -0.001418 -0.002602 -0.040851 -0.018861 -0.016219 -0.418525 -0.005009 -0.042369 -0.001238 -0.062426 0.003707 -0.030018 -0.000383 0.004736 -0.003855 -0.000877 0.022886 -0.010289 0.008039 -0.001194 0.002805 0.001163 -0.012800 0.011280 0.003733 0.002772 0.000947 0.000317 0.025455 0.020641 0.012623 0.259089 0.006188 0.019073 0.001643 -0.000057 0.001479 0.009353 0.001048 -0.004910 -0.006639 0.001099 0.004253 0.001232 0.014307 -0.005497 0.007544 -0.002882 -0.007660 0.033166 -0.004045 0.003079 -0.006533 -0.000977 0.166 -0.4933 0.8539 -0.1595 0.8411 0.5169 0.9731 0.222 -0.061 -0.2195 -0.1428 0.3623 -29.452 -19.164 48.616 -10.509 -6.838 17.347 -9.824 -6.392 16.217 1 C 13 0.3981 -0.6025 0.6918 0.2617 0.7973 0.5439 0.8792 0.0355 -0.475 -0.0374 0.0126 0.0248 -5.019 1.692 3.327 -1.791 0.604 1.187 -1.674 0.565 1.11 2 C 13 0.3271 -0.2917 0.8988 -0.5367 0.7255 0.4308 0.7777 0.6234 -0.0808 -0.0401 0.0114 0.0287 -5.378 1.528 3.85 -1.919 0.545 1.374 -1.794 0.51 1.284 3 C 13 0.5646 -0.3675 0.739 -0.1633 0.828 0.5365 0.8091 0.4236 -0.4075 -0.662 0.3138 0.3483 -88.839 42.105 46.734 -31.7 15.024 16.676 -29.633 14.045 15.589 4 C 13 0.2289 -0.4857 0.8436 -0.0546 0.8588 0.5093 0.9719 0.1627 -0.1701 -0.0145 0.0014 0.0131 -1.947 0.186 1.761 -0.695 0.066 0.628 -0.649 0.062 0.587 5 C 13 0.7184 -0.4918 0.492 -0.083 0.6417 0.7625 0.6907 0.5886 -0.4201 -0.0751 0.0264 0.0487 -10.084 3.548 6.536 -3.598 1.266 2.332 -3.364 1.183 2.18 6 C 13 0.4156 0.8921 -0.1771 0.383 0.0049 0.9237 0.825 -0.4518 -0.3396 -0.0051 -3.0E-4 0.0054 -2.744 -0.148 2.892 -0.979 -0.053 1.032 -0.915 -0.049 0.965 7 H 1 0.6446 -0.0494 0.7629 -0.199 0.9527 0.2298 0.7381 0.3 -0.6043 -0.0785 0.028 0.0505 -10.538 3.761 6.777 -3.76 1.342 2.418 -3.515 1.254 2.26 8 C 13 -0.6249 0.0719 0.7774 -0.5115 0.7145 -0.4772 0.5898 0.6959 0.4097 -0.0051 -5.0E-4 0.0056 -2.72 -0.265 2.984 -0.97 -0.094 1.065 -0.907 -0.088 0.995 9 H 1 0.6843 -0.3085 0.6607 -0.1635 0.8182 0.5513 0.7106 0.4853 -0.5094 -0.0422 0.016 0.0262 -5.665 2.15 3.516 -2.022 0.767 1.255 -1.89 0.717 1.173 10 C 13 0.1385 -0.52 0.8428 -0.1115 0.8374 0.535 0.9841 0.1681 -0.058 -0.0022 2.0E-4 0.002 -1.173 0.123 1.05 -0.419 0.044 0.375 -0.391 0.041 0.35 11 H 1 0.658 -0.6201 -0.4272 0.5676 0.0356 0.8226 0.4948 0.7837 -0.3754 -0.012 0.0055 0.0065 -6.386 2.939 3.447 -2.279 1.049 1.23 -2.13 0.98 1.15 12 H 1 0.3995 0.7878 0.4688 0.6206 -0.6088 0.4942 -0.6747 -0.0935 0.7321 -0.0122 0.0056 0.0066 -6.513 2.973 3.54 -2.324 1.061 1.263 -2.173 0.992 1.181 13 H 1 0.9872 0.1091 0.1163 -0.0371 -0.5519 0.8331 -0.1551 0.8267 0.5408 -0.0047 0.001 0.0037 -2.504 0.553 1.951 -0.894 0.197 0.696 -0.835 0.184 0.651 14 H 1 0.968 0.2392 -0.0763 -0.0145 0.3567 0.9341 -0.2506 0.9031 -0.3488 -0.2047 0.1003 0.1044 -27.47 13.455 14.015 -9.802 4.801 5.001 -9.163 4.488 4.675 15 C 13 0.1249 0.992 0.0206 0.0093 -0.022 0.9997 0.9921 -0.1247 -0.012 -0.2897 -0.2868 0.5765 -38.878 -38.486 77.365 -13.873 -13.733 27.606 -12.968 -12.838 25.806 16 C 13 -0.2499 -0.1541 0.9559 0.9006 -0.3995 0.171 0.3556 0.9037 0.2386 -0.028 -0.0146 0.0426 -3.753 -1.965 5.718 -1.339 -0.701 2.04 -1.252 -0.656 1.907 17 C 13 0.3359 0.7279 0.5978 -0.4499 -0.4336 0.7808 0.8275 -0.5312 0.1818 -0.0097 0.0014 0.0083 -5.175 0.75 4.425 -1.847 0.268 1.579 -1.726 0.25 1.476 18 H 1 -0.1868 -0.5741 0.7972 -0.0035 0.8119 0.5838 0.9824 -0.1063 0.1537 -0.0118 0.0048 0.007 -6.29 2.548 3.742 -2.244 0.909 1.335 -2.098 0.85 1.248 19 H 1 0.8907 0.4519 0.0493 -0.1439 0.1776 0.9735 -0.4311 0.8742 -0.2232 -0.0079 -0.0032 0.0111 -1.058 -0.426 1.484 -0.377 -0.152 0.529 -0.353 -0.142 0.495 20 C 13 0.1315 0.9825 0.1319 0.9443 -0.1646 0.2849 -0.3016 -0.0871 0.9494 -0.0355 -0.0037 0.0391 -18.924 -1.948 20.873 -6.753 -0.695 7.448 -6.313 -0.65 6.962 21 H 1 -0.0758 -0.6022 0.7948 0.9202 -0.3492 -0.1768 0.3841 0.7179 0.5806 -0.0359 -0.0029 0.0388 -19.152 -1.541 20.693 -6.834 -0.55 7.384 -6.388 -0.514 6.903 22 H 1 0.8716 -0.3472 -0.3461 0.4486 0.2799 0.8488 0.1978 0.895 -0.3997 -0.0116 0.0025 0.0091 -6.183 1.338 4.845 -2.206 0.478 1.729 -2.062 0.446 1.616 23 H 1 0.8325 -0.1144 -0.5421 0.3688 -0.6156 0.6964 0.4134 0.7797 0.4703 -0.0045 -0.0021 0.0066 -2.402 -1.146 3.547 -0.857 -0.409 1.266 -0.801 -0.382 1.183 24 H 1 0.9147 0.3483 0.2051 -0.3852 0.5977 0.7031 -0.1223 0.7221 -0.6809 -0.0049 -0.0041 0.009 -2.626 -2.2 4.827 -0.937 -0.785 1.722 -0.876 -0.734 1.61 25 H 1 PT26314.600S Sat Jun 20 03:38:49 2026 -10.30183 -10.29849 -10.29694 -10.29464 -10.29359 -10.29223 -10.29163 -10.29152 -10.28980 -10.28320 -10.27697 -10.27095 -1.06860 -0.92325 -0.83939 -0.83246 -0.81845 -0.77304 -0.74117 -0.65763 -0.65184 -0.64704 -0.61531 -0.59839 -0.57021 -0.54513 -0.53319 -0.53212 -0.52897 -0.52247 -0.48948 -0.46890 -0.46803 -0.42211 -0.41002 -0.40262 -0.39585 -0.36588 -0.35768 -0.34894 -0.34350 -0.33234 -0.23518 0.00807 0.10333 0.11608 0.12319 0.12578 0.13308 0.14164 0.14564 0.16918 0.17652 0.17974 0.18167 0.18265 0.18598 0.19450 0.20368 0.21697 0.22236 0.22990 0.23966 0.24470 0.25136 0.25635 0.26525 0.27057 0.28234 0.29177 0.29459 0.29831 0.30189 0.30282 0.31532 0.32143 0.32812 0.33059 0.34652 0.35058 0.35995 0.37402 0.38363 0.39165 0.40161 0.41611 0.42026 0.42829 0.43713 0.44178 0.45247 0.46269 0.47095 0.47410 0.48130 0.48898 0.49127 0.49220 0.49385 0.49825 0.49922 0.50684 0.51100 0.51724 0.52250 0.52407 0.52536 0.53160 0.54143 0.54682 0.54733 0.55708 0.56005 0.57456 0.58002 0.59084 0.59946 0.62030 0.62067 0.63164 0.63483 0.66082 0.67593 0.69245 0.70281 0.71843 0.72712 0.74471 0.75437 0.76733 0.78080 0.81287 0.82550 0.83816 0.85794 0.86080 0.86765 0.87988 0.88422 0.89068 0.89641 0.90269 0.91950 0.92814 0.94399 0.95324 0.96808 0.97411 0.97688 0.98812 0.99738 1.00472 1.01351 1.01683 1.02158 1.03458 1.04195 1.05072 1.06636 1.06923 1.07273 1.09796 1.10611 1.10747 1.11940 1.12511 1.13887 1.14603 1.15764 1.16855 1.17513 1.17941 1.18575 1.19907 1.21281 1.21962 1.22213 1.23044 1.23280 1.24045 1.25108 1.25723 1.26415 1.27116 1.27783 1.28690 1.28939 1.29575 1.30134 1.31289 1.32188 1.32836 1.33249 1.33647 1.34791 1.35115 1.36748 1.38018 1.39616 1.39947 1.41256 1.42240 1.43817 1.45275 1.46222 1.47723 1.48017 1.49630 1.50779 1.51177 1.52612 1.53794 1.55782 1.56243 1.56764 1.57322 1.60730 1.61020 1.62452 1.63086 1.63616 1.64962 1.65440 1.67155 1.68345 1.69394 1.69811 1.70252 1.71077 1.72522 1.73545 1.75803 1.76655 1.77216 1.77802 1.78901 1.79634 1.80989 1.82377 1.83436 1.85417 1.86884 1.90120 1.90211 1.91614 1.92466 1.93952 1.95449 1.97006 2.02472 2.06590 2.10222 2.13685 2.15856 2.17574 2.18922 2.20573 2.22059 2.23954 2.25785 2.26933 2.28634 2.31550 2.34537 2.38445 2.38753 2.41916 2.42720 2.44776 2.47116 2.48878 2.49251 2.50288 2.51070 2.52024 2.54205 2.56014 2.57989 2.60911 2.61289 2.63417 2.65213 2.65762 2.66078 2.66833 2.68047 2.69255 2.69594 2.70335 2.71483 2.72244 2.73453 2.75660 2.78003 2.79660 2.81183 2.81988 2.83365 2.83699 2.84748 2.85328 2.86514 2.87370 2.87738 2.88804 2.90052 2.92118 2.93327 2.94852 2.95737 2.95794 2.96610 2.97397 2.99239 3.00424 3.03631 3.04571 3.05418 3.07352 3.09069 3.10778 3.12105 3.12420 3.12916 3.13836 3.15166 3.15416 3.17323 3.18001 3.19685 3.20015 3.21160 3.21716 3.22240 3.23741 3.24323 3.24707 3.26238 3.28052 3.28534 3.29116 3.29908 3.30980 3.31697 3.32178 3.33546 3.33904 3.34643 3.35311 3.36080 3.37030 3.37480 3.38645 3.39231 3.40079 3.40916 3.41859 3.43056 3.43831 3.44820 3.46132 3.47374 3.47489 3.49650 3.50948 3.51321 3.53596 3.55645 3.56290 3.56973 3.57357 3.58953 3.59820 3.60856 3.62064 3.62920 3.63817 3.66223 3.67233 3.68000 3.68295 3.69132 3.70028 3.70813 3.71890 3.72359 3.73190 3.73683 3.74107 3.75304 3.75536 3.76108 3.78024 3.78816 3.79691 3.80217 3.81557 3.82669 3.83082 3.85302 3.86498 3.87986 3.88515 3.89139 3.89673 3.90004 3.90743 3.91465 3.92401 3.92931 3.94124 3.94218 3.95502 3.96604 3.97387 3.98334 3.99219 4.01675 4.02254 4.02342 4.03591 4.04223 4.05486 4.06770 4.06905 4.09768 4.10009 4.10567 4.11714 4.13251 4.13955 4.15089 4.16002 4.17300 4.18472 4.18960 4.19500 4.20063 4.21383 4.21470 4.22991 4.23998 4.24210 4.25206 4.26746 4.27519 4.27958 4.28420 4.30068 4.30614 4.31972 4.32107 4.32875 4.36234 4.36632 4.36973 4.37112 4.38124 4.38976 4.41684 4.43407 4.45549 4.47307 4.48486 4.50724 4.52450 4.54555 4.55948 4.58436 4.58797 4.58928 4.60458 4.61459 4.62751 4.63309 4.65933 4.66454 4.68907 4.68989 4.70719 4.72431 4.74250 4.74492 4.76194 4.78120 4.79656 4.81391 4.81759 4.84056 4.85731 4.86673 4.88864 4.90024 4.91347 4.91888 4.94542 4.95397 4.97226 4.98598 5.01385 5.03075 5.04394 5.06415 5.07184 5.08657 5.09286 5.10352 5.11764 5.12270 5.12501 5.15885 5.16475 5.16903 5.20130 5.21451 5.23166 5.24724 5.25305 5.28298 5.30944 5.34197 5.34520 5.38440 5.40671 5.41539 5.41740 5.45775 5.46903 5.47362 5.50936 5.51269 5.53862 5.54221 5.55511 5.57091 5.58482 5.59238 5.61519 5.62822 5.65817 5.67376 5.70773 5.73151 5.75991 5.79031 5.80208 5.83851 5.86850 5.87761 5.91457 5.92260 5.93232 5.96390 5.99016 5.99243 6.45309 22.64616 22.97034 23.15345 23.16342 23.28786 23.53073 23.54647 23.58736 23.64823 23.77204 24.00512 24.29150 -10.30402 -10.29846 -10.29749 -10.29406 -10.29272 -10.29200 -10.29195 -10.28985 -10.28279 -10.28217 -10.27822 -10.27743 -1.07131 -0.91782 -0.84102 -0.83090 -0.82436 -0.77055 -0.73252 -0.65853 -0.65275 -0.64340 -0.61759 -0.60017 -0.56788 -0.54130 -0.53498 -0.53321 -0.52979 -0.52346 -0.48734 -0.46572 -0.46146 -0.42447 -0.41671 -0.40240 -0.39940 -0.36676 -0.35901 -0.35227 -0.34759 -0.32129 -0.24751 0.01203 0.10347 0.11447 0.12281 0.12612 0.13293 0.14219 0.14652 0.16962 0.17613 0.17967 0.18158 0.18244 0.18736 0.19475 0.20347 0.21822 0.22271 0.23159 0.24017 0.24540 0.25244 0.25492 0.26461 0.27056 0.28203 0.29054 0.29561 0.29770 0.30184 0.30298 0.31535 0.32453 0.32837 0.33060 0.34980 0.35367 0.36031 0.37447 0.38334 0.39208 0.40158 0.41473 0.41928 0.42793 0.43697 0.44065 0.45341 0.46248 0.47087 0.47392 0.48160 0.48754 0.49072 0.49217 0.49356 0.49838 0.49975 0.50697 0.51226 0.51695 0.52347 0.52444 0.52495 0.53208 0.54447 0.54710 0.54862 0.55573 0.56196 0.57400 0.58049 0.59168 0.60053 0.62058 0.62142 0.63331 0.63498 0.66166 0.67734 0.69276 0.70279 0.71915 0.72558 0.74436 0.75447 0.76727 0.78261 0.81383 0.82230 0.83600 0.85814 0.86103 0.86772 0.87998 0.88333 0.89031 0.89626 0.90087 0.92017 0.92883 0.94426 0.95361 0.96870 0.97486 0.97802 0.98805 0.99814 1.00474 1.01388 1.01798 1.02271 1.03513 1.04165 1.05144 1.06477 1.06909 1.07129 1.09832 1.10624 1.10760 1.11971 1.12485 1.13814 1.14620 1.15704 1.16868 1.17475 1.17988 1.18702 1.19907 1.21167 1.21954 1.22376 1.23036 1.23196 1.23991 1.24927 1.25764 1.26359 1.26987 1.27730 1.28529 1.29156 1.29499 1.30165 1.31277 1.32173 1.32957 1.33285 1.33552 1.34795 1.35075 1.36775 1.38088 1.39562 1.40002 1.41231 1.42298 1.43796 1.45418 1.46201 1.47643 1.47984 1.49757 1.50844 1.51120 1.52582 1.53986 1.55851 1.56316 1.56921 1.57383 1.60829 1.60887 1.62449 1.63119 1.63337 1.64887 1.65683 1.67467 1.68203 1.69252 1.69851 1.70296 1.71176 1.72702 1.73586 1.75865 1.76655 1.77138 1.77947 1.78834 1.79678 1.81053 1.82478 1.83432 1.85401 1.86921 1.90093 1.90239 1.91724 1.92524 1.93667 1.95508 1.96976 2.02419 2.06498 2.10247 2.13634 2.15766 2.17453 2.19081 2.20475 2.21873 2.23669 2.25951 2.26884 2.28563 2.31523 2.34834 2.38405 2.38715 2.41881 2.42371 2.44767 2.46959 2.48830 2.49148 2.50300 2.51187 2.52174 2.54205 2.56045 2.58190 2.60905 2.61657 2.63490 2.65195 2.65718 2.65956 2.66872 2.68040 2.69258 2.69635 2.70270 2.71505 2.72369 2.73455 2.75835 2.78151 2.79736 2.81107 2.82004 2.83262 2.83595 2.84655 2.85290 2.86472 2.87175 2.87842 2.88809 2.90448 2.92036 2.93373 2.94996 2.95625 2.95765 2.96681 2.97800 2.99116 3.00514 3.03911 3.04713 3.05435 3.07241 3.09014 3.10766 3.12142 3.12383 3.13007 3.14009 3.15134 3.15451 3.17436 3.18469 3.19804 3.20135 3.21469 3.21752 3.22203 3.23707 3.24205 3.24894 3.26100 3.28112 3.28532 3.29206 3.29884 3.30926 3.31703 3.32397 3.33615 3.33799 3.34602 3.35363 3.35961 3.37103 3.37390 3.38739 3.39281 3.40220 3.41121 3.41646 3.43215 3.43918 3.45013 3.45922 3.47277 3.47603 3.49635 3.50689 3.51395 3.53712 3.55703 3.56250 3.56963 3.57304 3.59114 3.60051 3.60877 3.62073 3.62785 3.63892 3.66097 3.66986 3.67973 3.68047 3.68928 3.69806 3.70988 3.71642 3.72147 3.73183 3.73672 3.74125 3.75434 3.75533 3.76164 3.78248 3.78757 3.79749 3.80164 3.81702 3.82690 3.82954 3.85186 3.86558 3.87892 3.88601 3.89202 3.89631 3.89962 3.90719 3.91450 3.92336 3.92880 3.93959 3.94161 3.95597 3.96504 3.97448 3.98070 3.99273 4.01600 4.02241 4.02465 4.03726 4.04017 4.05481 4.06798 4.06967 4.09691 4.09826 4.10594 4.11691 4.13118 4.13885 4.15155 4.15988 4.17229 4.18343 4.18833 4.19325 4.20156 4.21382 4.21511 4.23041 4.23959 4.24368 4.25191 4.26599 4.27350 4.28039 4.28453 4.30087 4.30386 4.31856 4.32162 4.32983 4.36028 4.36623 4.37120 4.37172 4.38149 4.39028 4.41651 4.43440 4.45606 4.47447 4.48351 4.50829 4.52407 4.54510 4.56138 4.58286 4.58857 4.58961 4.60527 4.61431 4.62686 4.63411 4.65914 4.66803 4.68996 4.69087 4.70915 4.72612 4.74204 4.74523 4.76136 4.78157 4.79668 4.81563 4.81968 4.84254 4.85714 4.86775 4.89038 4.89880 4.91352 4.91898 4.94422 4.95307 4.97315 4.98897 5.01571 5.03077 5.04220 5.06473 5.07150 5.08592 5.09477 5.10388 5.11698 5.12215 5.12474 5.15870 5.16332 5.16956 5.20676 5.21385 5.23145 5.24739 5.25237 5.28381 5.30626 5.34404 5.34577 5.38412 5.40655 5.41578 5.41664 5.45893 5.47217 5.47251 5.50806 5.51168 5.53910 5.54284 5.55640 5.57014 5.58575 5.59209 5.61628 5.62824 5.65841 5.67565 5.70727 5.73457 5.76131 5.79159 5.80404 5.83968 5.86783 5.87830 5.91308 5.92204 5.93150 5.96448 5.98926 5.99150 6.45155 22.63970 22.96742 23.15537 23.16285 23.29305 23.53196 23.54606 23.58976 23.64868 23.77144 24.00478 24.29104 1-A. 0.2764 -0.7222 1.3170 1.5273 -69.9114 -72.0545 -72.6508 -0.3662 0.7054 1.6863 1.6275 -0.5156 -1.1119 -0.3662 0.7054 1.6863 17.0778 -1.5391 7.8018 0.5796 2.0054 0.2293 -2.9970 -4.7360 1.8147 -1.3143 -2296.7116 -417.1382 -319.6406 -6.1072 0.8795 3.2132 4.7560 3.1600 7.1482 -448.8682 -417.8400 -124.8620 4.2845 2.7403 -5.9247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-465.3145244 S2=0.56546 S2-1=0. S2A=0.060787 RMSD=3.714e-09 Dipole=0.1087588,0.2841174,-0.5181627 Quadrupole=1.2100303,-0.3833643,-0.826666,0.2722613,-0.5244361,1.253695 PG=C01 [X(C12H14)] 0 0.286827 0.254388 -0.013842 0 1.363449 1.364389 0.082221 0 1.013266 -0.538608 -1.135305 0 0.942791 -0.534598 1.018042 0 2.139703 0.543895 -1.004422 0 2.060434 0.524861 1.199553 0 1.192146 2.448983 0.055474 0 1.708784 -1.384922 -0.025731 0 0.577609 -0.884997 -2.08228 0 2.826411 -0.29187 0.101894 0 2.660645 0.9912 -1.857568 0 2.503865 0.88634 2.135779 0 1.885848 -2.467522 -0.015223 0 3.89908 -0.514981 0.143046 0 -1.598301 0.599233 -0.093605 0 -3.535871 0.817596 -0.190509 0 -2.082904 -0.860178 0.003706 0 -1.526428 1.1975 0.817063 0 -1.427824 1.109954 -1.0434 0 -3.555891 -0.602278 0.327358 0 -3.787474 0.950866 -1.249334 0 -3.904875 1.634423 0.439879 0 -1.515653 -1.437925 0.751881 0 -1.953707 -1.353624 -0.972257 0 -3.735742 -0.631689 1.412649 0 -4.279676 -1.279975 -0.151863