Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 45 45 624 (5D, 7F) def2TZVPP 84 C1[X(C12H18)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;26;27;4;5;6;7;9;10;12;13;14;17;20;21;23;24;25;28;29;30/rA:30nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7441,.0044,-1.2639;-2.1312,.0619,1.1439;-3.2057,.5727,.1366;-2.6508,.7945,-2.0227;-3.4482,-.7546,-1.6394;-3.272,1.672,.1324;-4.198,.1862,.4148;-1.7339,-1.2719,.4882;-.8712,-1.7542,.9698;-2.5585,-1.9972,.4136;-.7977,.8334,.9536;-.0511,.5004,1.6971;-.9015,1.924,1.0671;-2.4922,.0305,2.184;-1.4095,-.5713,-.8272;-.4765,.4601,-.5035;-.3844,1.2927,-1.2114;3.6014,.5609,.2468;3.1942,-.8432,-.1374;3.8442,.6923,1.3171;4.4579,.9223,-.3378;1.8585,-1.212,.3559;1.609,-.9897,1.4058;1.4995,-2.1985,.0475;3.7737,-1.4974,-.7909;1.5914,-.1236,-.6314;2.2701,1.1877,-.2083;1.7112,1.7276,.5739;2.3968,1.8677,-1.0612;1.4333,-.3736,-1.6786; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_742_ABO_E-TS_stableSP/Gau-58180.inp" -scrdir="/fast/scratch/foo/job_742_ABO_E-TS_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 27 28 29 30 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 1 1 12 1 1 1 12 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 1 1 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 702 A 624 A 918 702 719.3966487784 30 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 -0.0248532489 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 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;26;27;4;5;6;7;9;10;12;13;14;17;20;21;23;24;25;28;29;30/rA:30nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7441,.0044,-1.2639;-2.1312,.0619,1.1439;-3.2057,.5727,.1366;-2.6508,.7945,-2.0227;-3.4482,-.7546,-1.6394;-3.272,1.672,.1324;-4.198,.1862,.4148;-1.7339,-1.2719,.4882;-.8712,-1.7542,.9698;-2.5585,-1.9972,.4136;-.7977,.8333,.9536;-.0511,.5004,1.6971;-.9015,1.924,1.0671;-2.4922,.0305,2.184;-1.4095,-.5713,-.8272;-.4765,.4601,-.5035;-.3844,1.2927,-1.2114;3.6014,.5609,.2468;3.1942,-.8432,-.1374;3.8442,.6923,1.3171;4.4579,.9222,-.3378;1.8586,-1.212,.3559;1.609,-.9897,1.4058;1.4996,-2.1985,.0475;3.7737,-1.4974,-.7909;1.5914,-.1236,-.6314;2.2701,1.1877,-.2083;1.7112,1.7276,.5739;2.3968,1.8677,-1.0612;1.4333,-.3736,-1.6786; 0.000000 2.485286 0.000000 1.580356 1.558888 0.000000 1.099406 3.291495 2.240439 0.000000 1.101241 3.185594 2.230445 1.783929 0.000000 2.238147 2.217422 1.101236 2.408396 3.009759 0.000000 2.228180 2.195137 1.100662 2.950433 2.380557 1.773300 0.000000 2.391553 1.538403 2.385884 3.378650 2.780896 3.340469 2.864119 0.000000 3.404426 2.217225 3.399803 4.314841 3.801070 4.266603 3.891085 1.099427 0.000000 2.618147 2.226110 2.664558 3.706380 2.559371 3.748410 2.730354 1.100746 1.793133 0.000000 3.064844 1.552285 2.556118 3.506240 4.033668 2.738596 3.502994 2.350530 2.588685 3.376961 0.000000 4.033135 2.196605 3.520181 4.547710 4.924188 3.767642 4.351953 2.726541 2.506974 3.764604 1.105016 0.000000 3.537504 2.232834 2.828587 3.725925 4.581022 2.560560 3.783134 3.352854 3.679662 4.306771 1.101454 1.773923 0.000000 3.457235 1.101424 2.234938 4.278442 4.018587 2.740707 2.462536 2.268703 2.699478 2.692634 2.242702 2.533117 2.713485 0.000000 1.517679 2.192466 2.337486 2.198917 2.202183 3.069509 3.145128 1.525262 2.217752 2.212018 2.349137 3.060352 3.173756 3.256029 0.000000 2.434754 2.368621 2.805459 2.673421 3.405390 3.112515 3.842834 2.358855 2.688820 3.348718 1.538032 2.241697 2.188680 3.386744 1.427916 0.000000 2.689000 3.180181 3.208556 2.458196 3.709612 3.207474 4.290908 3.359582 3.778694 4.265025 2.251456 3.032876 2.420229 4.191008 2.161640 1.096739 0.000000 6.546539 5.823728 6.807915 6.655391 7.415148 6.963525 7.810116 5.646413 5.087896 6.671997 4.463782 3.930330 4.775627 6.416011 5.248221 4.147544 4.306773 0.000000 6.103371 5.551637 6.560348 6.356095 6.810665 6.943397 7.483892 4.986085 4.310881 5.893134 4.465009 3.962666 5.087540 6.203819 4.663014 3.912388 4.303720 1.511596 0.000000 7.109173 6.010993 7.148968 7.304019 8.000789 7.280325 8.108382 5.971529 5.323607 7.003103 4.658190 3.918449 4.909273 6.429504 5.813366 4.694316 4.963339 1.105321 2.212619 0.000000 7.319077 6.808173 7.686146 7.306705 8.186064 7.780375 8.719602 6.620724 6.105130 7.636561 5.412621 4.964837 5.630286 7.446997 6.074199 4.958746 4.934390 1.098145 2.180305 1.779947 0.000000 5.028718 4.261650 5.373970 5.478830 5.687874 5.889807 6.216085 3.595346 2.850018 4.486676 3.405330 2.894458 4.237714 4.880032 3.534162 2.997831 3.709558 2.488472 1.470833 2.914231 3.434037 0.000000 5.202417 3.893961 5.218482 5.751811 5.907925 5.703481 6.007083 3.477940 2.631722 4.400834 3.052836 2.249633 3.860909 4.297155 3.777902 3.177513 4.004095 2.778023 2.217254 2.798735 3.848644 1.101891 0.000000 4.957962 4.415135 5.461372 5.519871 5.423172 6.144541 6.187341 3.392304 2.582338 4.079509 3.910272 3.522706 4.878471 5.046466 3.446095 3.358069 4.162055 3.474422 2.177821 3.932599 4.317300 1.094129 1.821590 0.000000 6.705285 6.406406 7.338718 6.931355 7.309377 7.780690 8.236205 5.658608 4.974032 6.465061 5.419686 4.980982 6.084036 7.102492 5.265380 4.688137 5.025073 2.311547 1.091238 3.040270 2.555031 2.250382 3.125614 2.523108 0.000000 4.383252 4.128350 4.907751 4.557885 5.177956 5.240214 5.891229 3.691754 3.359613 4.671562 3.022492 2.917000 3.645810 4.962395 3.040357 2.152485 2.499219 2.297802 1.825071 3.088256 3.065439 1.493530 2.213741 2.185047 2.583655 0.000000 5.258969 4.739930 5.520933 5.259398 6.206372 5.573617 6.574694 4.750390 4.462150 5.817676 3.299499 3.080719 3.496798 5.453547 4.125060 2.856616 2.839639 1.540236 2.232407 2.247238 2.207653 2.499255 2.789908 3.482175 3.132127 1.535988 0.000000 5.118335 4.226547 5.069590 5.161398 6.138380 5.003066 6.108989 4.568696 4.353064 5.668362 2.690453 2.423530 2.666112 4.810525 4.121499 2.748372 2.787154 2.245167 3.051930 2.484693 3.003977 2.951368 2.843636 3.966884 4.064138 2.212276 1.102559 0.000000 5.471909 5.350306 5.873570 5.249177 6.432271 5.796391 6.963933 5.414767 5.284235 6.454985 3.915848 3.933179 3.925744 6.148850 4.526671 3.247781 2.843975 2.206703 2.972890 3.022065 2.380190 3.432526 3.856359 4.309068 3.645938 2.190602 1.098114 1.778533 0.000000 4.214932 4.567453 5.070542 4.261745 4.896476 5.440966 6.033793 3.941174 3.772398 4.790371 3.655479 3.789820 4.274251 5.521992 2.974112 2.392361 2.509776 3.046479 2.386737 3.990310 3.553177 2.241172 3.150275 2.512793 2.743784 1.088193 2.302120 3.092934 2.516523 0.000000 C12H18 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 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;26;27;4;5;6;7;9;10;12;13;14;17;20;21;23;24;25;28;29;30/rA:30nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7441,-.0044,1.2639;-2.1312,-.0619,-1.1439;-3.2057,-.5727,-.1366;-2.6508,-.7945,2.0227;-3.4482,.7546,1.6394;-3.272,-1.672,-.1324;-4.198,-.1862,-.4148;-1.7339,1.2719,-.4882;-.8712,1.7542,-.9698;-2.5585,1.9972,-.4136;-.7977,-.8333,-.9536;-.0511,-.5004,-1.6971;-.9015,-1.924,-1.0671;-2.4922,-.0305,-2.184;-1.4095,.5713,.8272;-.4765,-.4601,.5035;-.3844,-1.2927,1.2114;3.6014,-.5609,-.2468;3.1942,.8432,.1374;3.8442,-.6923,-1.3171;4.4579,-.9222,.3378;1.8586,1.212,-.3559;1.609,.9897,-1.4058;1.4996,2.1985,-.0475;3.7737,1.4974,.7909;1.5914,.1236,.6314;2.2701,-1.1877,.2083;1.7112,-1.7276,-.5739;2.3968,-1.8677,1.0612;1.4333,.3736,1.6786; 2.3688850 0.5196833 0.5076024 -10.30526 -10.29628 -10.29091 -10.28678 -10.28603 -10.28441 -10.28425 -10.28151 -10.28002 -10.27799 -10.26910 -10.26672 -0.98025 -0.97190 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0.71727 0.74502 0.75719 0.78601 0.78879 0.80228 0.81525 0.82820 0.83829 0.85118 0.86224 0.86606 0.88185 0.89052 0.90613 0.91605 0.92797 0.93323 0.93450 0.95151 0.95200 0.96483 0.98042 0.98382 0.99330 0.99571 1.01038 1.02352 1.02716 1.02855 1.04122 1.04925 1.05123 1.07081 1.07447 1.08600 1.09031 1.09435 1.10597 1.11021 1.11838 1.12519 1.13663 1.15271 1.16424 1.16687 1.16762 1.17462 1.18100 1.18893 1.19152 1.20177 1.21171 1.22029 1.22896 1.23561 1.23873 1.25040 1.25583 1.26765 1.27404 1.28553 1.29465 1.30112 1.31663 1.31894 1.33155 1.34375 1.34854 1.35422 1.36290 1.37638 1.38679 1.39307 1.39788 1.40539 1.41073 1.41118 1.42379 1.43124 1.43896 1.45839 1.46722 1.47152 1.48218 1.48624 1.48867 1.49969 1.50908 1.51637 1.51806 1.52771 1.54020 1.54224 1.54530 1.54913 1.56359 1.57479 1.57777 1.58298 1.59199 1.60033 1.61182 1.61678 1.63676 1.64156 1.64785 1.65740 1.66877 1.68844 1.70131 1.70777 1.71572 1.72178 1.73103 1.74861 1.75935 1.77377 1.78041 1.80694 1.81923 1.82745 1.83493 1.85875 1.86985 1.88522 1.89227 1.90287 1.91280 1.93107 1.97237 1.98740 2.00433 2.02674 2.04185 2.07136 2.08103 2.10436 2.11134 2.13664 2.15086 2.15771 2.20805 2.21915 2.24026 2.24813 2.26536 2.28634 2.32107 2.34087 2.36123 2.41020 2.42984 2.44749 2.45157 2.46587 2.47515 2.49234 2.51291 2.53715 2.55139 2.55266 2.56800 2.57622 2.58089 2.59334 2.60672 2.62441 2.63728 2.63906 2.65359 2.66995 2.67466 2.68169 2.69827 2.71374 2.72417 2.72730 2.73453 2.75128 2.75890 2.77823 2.79111 2.79439 2.80279 2.81324 2.83371 2.84066 2.85346 2.86760 2.87372 2.88572 2.89256 2.90705 2.91416 2.92462 2.93324 2.93935 2.95039 2.95908 2.96846 2.98455 2.99663 3.00734 3.01624 3.02797 3.02951 3.04035 3.04921 3.05678 3.07703 3.09652 3.10388 3.11741 3.12831 3.14109 3.14435 3.14987 3.15840 3.17301 3.18386 3.19118 3.20348 3.21528 3.21664 3.22184 3.23577 3.24366 3.24935 3.26169 3.26312 3.27959 3.28533 3.29360 3.29922 3.31302 3.31406 3.32113 3.33492 3.34583 3.36424 3.36663 3.37235 3.37518 3.37835 3.39862 3.40248 3.40727 3.41472 3.42460 3.44134 3.45024 3.45964 3.46229 3.47329 3.48047 3.48889 3.49367 3.50504 3.50991 3.52041 3.53442 3.53938 3.54021 3.55069 3.56452 3.57028 3.58717 3.59666 3.60294 3.60954 3.61612 3.62915 3.64316 3.65462 3.66601 3.68441 3.68914 3.70163 3.70910 3.71306 3.71942 3.73130 3.74179 3.75303 3.76669 3.77791 3.78088 3.78481 3.78952 3.80009 3.81421 3.81681 3.82742 3.83526 3.84390 3.85364 3.86594 3.86810 3.87991 3.89050 3.89756 3.90642 3.90937 3.91879 3.93598 3.94330 3.95675 3.95984 3.97333 3.98283 3.98605 4.00245 4.01126 4.02199 4.02853 4.03557 4.03804 4.04577 4.05915 4.06948 4.07606 4.09221 4.10479 4.10772 4.12436 4.13192 4.14150 4.14590 4.15333 4.16352 4.17328 4.19064 4.19451 4.19630 4.20638 4.21564 4.21630 4.23063 4.23874 4.25278 4.25688 4.25737 4.26465 4.28357 4.28714 4.29523 4.30644 4.30766 4.32120 4.33030 4.34391 4.35372 4.36227 4.36515 4.37284 4.38173 4.40162 4.41052 4.42082 4.43248 4.43727 4.44216 4.45131 4.46737 4.47078 4.47738 4.48581 4.48855 4.50153 4.52204 4.54618 4.55322 4.56497 4.57505 4.58942 4.59985 4.61087 4.61884 4.63974 4.64375 4.65779 4.66453 4.67961 4.68882 4.69732 4.70212 4.71901 4.72368 4.73445 4.74582 4.76402 4.77840 4.78940 4.80066 4.81749 4.83475 4.85067 4.86097 4.86338 4.88910 4.90508 4.90970 4.92029 4.93059 4.94940 4.95182 4.97236 4.98376 5.00206 5.01010 5.01609 5.02504 5.03156 5.04152 5.05040 5.05988 5.07424 5.08501 5.09740 5.10839 5.11880 5.12895 5.13760 5.14287 5.15865 5.16713 5.19097 5.19694 5.21472 5.21903 5.23616 5.24434 5.25380 5.27368 5.29598 5.30297 5.33312 5.35017 5.36783 5.37827 5.40193 5.41015 5.41656 5.44481 5.45268 5.47516 5.50004 5.51405 5.52625 5.53146 5.54723 5.56145 5.59045 5.60205 5.61096 5.62190 5.62972 5.63716 5.65984 5.68068 5.68310 5.70014 5.70850 5.72587 5.76300 5.77420 5.77563 5.79134 5.80897 5.82193 5.86317 5.89622 5.92161 5.93132 5.96784 5.99812 22.86787 23.09416 23.21801 23.37102 23.43435 23.44490 23.51690 23.56311 23.57542 23.61864 23.65958 23.68237 -10.30745 -10.29090 -10.29043 -10.28638 -10.28616 -10.28480 -10.28252 -10.27963 -10.27874 -10.27770 -10.27602 -10.26895 -0.97991 -0.97126 -0.83300 -0.82544 -0.80758 -0.78414 -0.75932 -0.68805 -0.66561 -0.63655 -0.62774 -0.60235 -0.58956 -0.56095 -0.55030 -0.53835 -0.52539 -0.51286 -0.48183 -0.47472 -0.46718 -0.44198 -0.43867 -0.42575 -0.41825 -0.41630 -0.40865 -0.40618 -0.39947 -0.39271 -0.37981 -0.31086 -0.25525 0.01725 0.10761 0.11886 0.12496 0.13666 0.14452 0.14868 0.15659 0.16098 0.16666 0.17060 0.18145 0.18414 0.18458 0.19136 0.20538 0.21780 0.22067 0.22308 0.23523 0.24190 0.24525 0.25356 0.25973 0.26347 0.26768 0.27376 0.27900 0.28591 0.29387 0.30100 0.30785 0.31297 0.32070 0.32971 0.33292 0.34193 0.35316 0.35963 0.36870 0.37450 0.38584 0.40043 0.41273 0.42374 0.42892 0.43114 0.44148 0.44537 0.45531 0.47056 0.47140 0.47427 0.47740 0.48360 0.48885 0.49222 0.49401 0.50311 0.50641 0.50883 0.51538 0.51798 0.52056 0.52332 0.53242 0.53594 0.53826 0.53936 0.54127 0.55094 0.55254 0.55712 0.56293 0.56610 0.57115 0.58371 0.58774 0.59850 0.60219 0.60781 0.61478 0.62046 0.63141 0.64952 0.66513 0.67184 0.69446 0.69552 0.71313 0.71802 0.74490 0.75813 0.78641 0.78889 0.80119 0.81641 0.82851 0.83878 0.85105 0.86263 0.86509 0.88130 0.89143 0.90725 0.91655 0.92946 0.93265 0.93526 0.95242 0.95296 0.96609 0.97991 0.98543 0.99394 0.99583 1.01041 1.02554 1.02758 1.03034 1.04229 1.04934 1.05211 1.07076 1.07547 1.08658 1.09134 1.09516 1.10571 1.11131 1.11941 1.12483 1.13699 1.15411 1.16363 1.16572 1.16697 1.17483 1.18333 1.18640 1.19110 1.20249 1.21114 1.21838 1.22785 1.23446 1.23930 1.25164 1.25524 1.26796 1.27394 1.28480 1.29532 1.30181 1.31562 1.31840 1.33120 1.34163 1.34930 1.35386 1.36476 1.37493 1.38695 1.39338 1.39719 1.40584 1.41057 1.41185 1.42400 1.43197 1.43923 1.45934 1.46768 1.47208 1.48268 1.48666 1.48866 1.50045 1.50914 1.51648 1.51901 1.53107 1.53974 1.54145 1.54341 1.54960 1.56265 1.57528 1.57823 1.58464 1.59022 1.60006 1.61373 1.61642 1.63625 1.64303 1.64948 1.65638 1.67027 1.68809 1.70266 1.70947 1.71570 1.72136 1.73021 1.75009 1.75999 1.77684 1.78086 1.80569 1.81907 1.82851 1.83396 1.85937 1.87105 1.88522 1.89279 1.89998 1.91440 1.92891 1.97294 1.99222 2.00630 2.02710 2.03602 2.07243 2.07902 2.10673 2.11274 2.13541 2.15000 2.15787 2.20709 2.22086 2.23928 2.24871 2.26551 2.28942 2.32061 2.34024 2.35928 2.41111 2.42804 2.44589 2.45089 2.46394 2.47210 2.49349 2.51148 2.53680 2.55055 2.55367 2.56911 2.57513 2.58037 2.59623 2.60840 2.62287 2.63603 2.64001 2.65443 2.66990 2.67566 2.68128 2.69943 2.71321 2.72484 2.72914 2.73527 2.75233 2.75786 2.77790 2.79163 2.79693 2.80334 2.81327 2.83525 2.84144 2.85452 2.86710 2.87273 2.88475 2.89320 2.90786 2.91240 2.92468 2.93396 2.93980 2.94994 2.95969 2.96841 2.98380 2.99681 3.00794 3.01612 3.02883 3.02988 3.03994 3.05081 3.05800 3.07915 3.09749 3.10731 3.11724 3.12958 3.14073 3.14544 3.15141 3.15862 3.17353 3.18715 3.19042 3.20462 3.21567 3.21827 3.22321 3.23815 3.24393 3.24901 3.26008 3.26465 3.28065 3.28495 3.29284 3.29836 3.31347 3.31489 3.32188 3.33574 3.34531 3.36198 3.36541 3.37548 3.37625 3.37980 3.39681 3.39971 3.40213 3.41520 3.42438 3.44211 3.45056 3.45959 3.46165 3.47457 3.48135 3.48889 3.49433 3.50617 3.51218 3.51971 3.53450 3.53776 3.54126 3.55175 3.56438 3.57135 3.58732 3.59674 3.60189 3.61015 3.61634 3.62939 3.64365 3.65470 3.66627 3.68518 3.68942 3.70064 3.70895 3.71418 3.72042 3.73286 3.74368 3.75457 3.76508 3.77746 3.78250 3.78478 3.79019 3.80056 3.81127 3.81561 3.82637 3.83307 3.84446 3.85567 3.86690 3.86748 3.88174 3.88702 3.89739 3.90726 3.90912 3.91848 3.93693 3.94452 3.95609 3.95919 3.97327 3.98236 3.98632 3.99930 4.01263 4.02130 4.02933 4.03273 4.03775 4.04701 4.05888 4.07031 4.07704 4.09228 4.10383 4.10798 4.12318 4.13134 4.14137 4.14567 4.15274 4.16197 4.17326 4.19040 4.19459 4.19711 4.20676 4.21513 4.21618 4.23052 4.23867 4.25222 4.25597 4.25713 4.26348 4.28352 4.28673 4.29576 4.30641 4.30779 4.32029 4.33146 4.34483 4.35370 4.36228 4.36554 4.37082 4.38183 4.40177 4.40795 4.42031 4.43330 4.43689 4.44143 4.45123 4.46665 4.47063 4.47748 4.48609 4.48973 4.50199 4.52102 4.54551 4.55276 4.56532 4.57515 4.58916 4.59868 4.61003 4.61879 4.63863 4.64301 4.65619 4.66495 4.67924 4.68835 4.69784 4.70373 4.72002 4.72421 4.73562 4.74577 4.76289 4.77902 4.78999 4.80130 4.81770 4.83608 4.85041 4.86115 4.86326 4.88998 4.90571 4.90851 4.92049 4.93079 4.95114 4.95308 4.97269 4.98299 5.00074 5.01145 5.01625 5.02694 5.03128 5.04110 5.05120 5.06034 5.07389 5.08541 5.09847 5.10895 5.11900 5.12858 5.13685 5.14415 5.15815 5.16717 5.19147 5.19651 5.21394 5.21958 5.23617 5.24450 5.25385 5.27428 5.29743 5.30202 5.33413 5.34933 5.36840 5.37890 5.40278 5.40971 5.41666 5.44467 5.45423 5.47576 5.50065 5.51522 5.52733 5.53197 5.54641 5.56073 5.59039 5.60352 5.61092 5.62253 5.62966 5.63763 5.65980 5.68073 5.68312 5.69975 5.70932 5.72531 5.76340 5.77429 5.77567 5.79216 5.81059 5.82264 5.86313 5.89595 5.92245 5.93219 5.96783 5.99865 22.85467 23.09892 23.22603 23.36914 23.43491 23.44586 23.51641 23.56273 23.57520 23.61918 23.65936 23.68218 1-A. 0.4603 -0.5546 -0.2037 0.7490 -74.6527 -74.9046 -75.9466 -0.1842 2.2129 -0.9596 0.5153 0.2634 -0.7787 -0.1842 2.2129 -0.9596 -1.3143 -0.9695 -2.1142 0.1856 -0.3997 5.9628 3.5220 -2.9984 1.8981 2.6534 -2583.7316 -447.6444 -384.4038 -30.0512 33.3283 5.5023 -0.8739 4.8792 -6.7009 -506.7898 -497.2022 -140.6709 5.3840 8.5954 1.1806 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= 698 698 698 698 698 MxSgAt= 30 MxSgA2= 30. 1 open 1 0 1 -467.753649906834 -467.828528811165 -0.074878904331 -467.902364304658 -0.073835493492 -467.916335770999 -0.013971466341 -467.918000974867 -0.001665203868 -467.919143398863 -0.001142423996 -467.919483202428 -0.000339803565 -467.919587914037 -0.000104711609 -467.919633270709 -0.000045356672 -467.919655238066 -0.000021967357 -467.919664198907 -0.000008960841 -467.919568485730 0.000095713177 -467.919575494640 -0.000007008909 -467.919575595661 -0.000000101022 -467.919575648426 -0.000000052764 -467.919575690463 -0.000000042038 -467.919575720533 -0.000000030070 -467.919575742429 -0.000000021896 -467.919575745435 -0.000000003006 -467.919575745864 -0.000000000429 -467.919575745939 -0.000000000075 -467.919575745975 -0.000000000036 -467.919575745971 0.000000000005 -467.919575746 23 0.6633 4.650425318522e+02 -2.522576828492e+03 8.702429253640e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423472042 LenY= 64422978536 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. 0.6633 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 27 28 29 30 C C C H H H H C H H C H H H C C H C C H H C H H H C C H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 1 1 13 1 1 1 13 13 1 1 1 0.01823 -0.02879 -0.03519 -0.00033 -0.00006 0.00032 -0.00129 -0.00174 -0.00170 -0.00090 -0.04387 0.00961 0.00231 0.00003 -0.19603 0.12153 -0.00453 -0.02221 0.03416 0.00743 0.00128 -0.00356 0.00412 -0.00025 -0.00609 0.05715 0.03877 -0.00085 -0.00075 0.01054 10.24489 -16.18224 -19.78283 -0.73651 -0.12370 0.71327 -2.87803 -0.97730 -3.80832 -2.01996 -24.65747 21.47422 5.16370 0.07544 -110.18586 68.31290 -10.11784 -12.48605 19.19876 16.60540 2.86985 -2.00305 9.20906 -0.56172 -13.60503 32.12397 21.79307 -1.90329 -1.67948 23.56717 3.65563 -5.77423 -7.05901 -0.26281 -0.04414 0.25451 -1.02695 -0.34873 -1.35890 -0.72077 -8.79840 7.66254 1.84254 0.02692 -39.31705 24.37574 -3.61030 -4.45533 6.85060 5.92522 1.02403 -0.71474 3.28602 -0.20044 -4.85461 11.46263 7.77631 -0.67914 -0.59928 8.40935 3.41733 -5.39782 -6.59884 -0.24567 -0.04126 0.23792 -0.96001 -0.32599 -1.27032 -0.67378 -8.22485 7.16303 1.72242 0.02517 -36.75405 22.78673 -3.37495 -4.16490 6.40402 5.53896 0.95728 -0.66814 3.07181 -0.18737 -4.53815 10.71540 7.26939 -0.63487 -0.56021 7.86116 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 27 28 29 30 0.000250 0.027418 0.013041 0.002635 -0.011428 0.005202 -0.003251 0.011255 0.005667 0.001807 0.026904 -0.003150 0.001849 0.003156 0.220489 0.428720 -0.002541 -0.006496 -0.052544 -0.002694 -0.001175 -0.010459 0.001047 -0.000669 -0.009826 -0.226391 -0.001334 0.001384 -0.000908 -0.002460 -0.007119 -0.018047 0.011712 -0.003776 0.008414 -0.005759 0.001628 0.006024 0.003601 -0.000184 0.009926 -0.001007 -0.003616 -0.000093 -0.052528 -0.161963 -0.000649 0.003161 -0.140895 0.003267 0.004955 0.003579 -0.000818 0.003263 -0.004292 0.106966 0.015797 -0.000043 0.001141 0.006801 0.006870 -0.009370 -0.024753 0.001140 0.003013 0.000557 0.001623 -0.017279 -0.009268 -0.001623 -0.036830 0.004157 0.001767 -0.003064 -0.167961 -0.266757 0.003190 0.003336 0.193438 -0.000573 -0.003780 0.006879 -0.000229 -0.002594 0.014118 0.119425 -0.014463 -0.001341 -0.000233 -0.004341 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 27 28 29 30 -0.017951 -0.015756 -0.018070 -0.007232 -0.000899 -0.001741 0.000321 -0.001810 -0.003688 0.003664 0.004244 -0.000147 0.001523 -0.000893 -0.296352 0.334787 0.008296 -0.003818 0.172863 -0.001554 -0.004776 0.012028 0.002179 -0.006010 0.028021 -0.087661 0.014963 0.001509 0.002514 0.004393 -0.002696 -0.001789 -0.024648 0.000722 0.004618 -0.001156 -0.002762 -0.003731 0.004776 -0.006927 -0.002091 0.003038 0.001742 -0.000785 -0.325277 -0.013176 0.007185 0.001804 -0.326362 -0.001357 -0.000657 -0.011838 0.007022 0.002096 0.007319 -0.050981 -0.001727 -0.000088 0.000495 -0.001237 0.000233 -0.022510 -0.023823 0.004093 0.000352 -0.001503 -0.001613 0.009541 0.004234 0.006056 -0.019533 -0.001544 0.001518 -0.001300 -0.491147 -0.018908 -0.032956 0.003598 -0.248506 0.004557 -0.000640 -0.023155 0.000685 -0.000127 0.015154 -0.021656 -0.006235 0.000846 -0.002704 -0.008780 0.6336 0.7718 0.0533 0.1633 -0.2007 0.9659 0.7562 -0.6034 -0.2532 -0.0218 0.0064 0.0155 -2.931 0.854 2.077 -1.046 0.305 0.741 -0.978 0.285 0.693 1 C 13 0.1995 0.7778 0.5961 -0.3222 -0.5224 0.7895 0.9254 -0.3496 0.1463 -0.0393 0.0063 0.0331 -5.279 0.839 4.44 -1.884 0.3 1.584 -1.761 0.28 1.481 2 C 13 0.4284 0.4273 0.7962 0.4999 0.622 -0.6027 0.7528 -0.6562 -0.0529 -0.0508 0.0203 0.0305 -6.817 2.721 4.096 -2.432 0.971 1.462 -2.274 0.908 1.366 3 C 13 0.4874 0.8071 -0.3331 0.4112 0.1244 0.903 0.7703 -0.5771 -0.2713 -0.0098 0.002 0.0078 -5.246 1.085 4.162 -1.872 0.387 1.485 -1.75 0.362 1.388 4 H 1 0.9588 0.0452 -0.2806 0.2817 -0.0209 0.9593 -0.0375 0.9988 0.0328 -0.0128 0.0044 0.0085 -6.841 2.327 4.514 -2.441 0.83 1.611 -2.282 0.776 1.506 5 H 1 0.1666 0.9579 0.2337 0.1479 -0.2586 0.9546 0.9749 -0.1245 -0.1848 -0.0064 8.0E-4 0.0056 -3.43 0.419 3.011 -1.224 0.149 1.074 -1.144 0.14 1.004 6 H 1 0.9039 0.0638 0.423 -0.2883 0.8213 0.4922 -0.3161 -0.5669 0.7608 -0.0045 5.0E-4 0.004 -2.412 0.293 2.119 -0.861 0.105 0.756 -0.805 0.098 0.707 7 H 1 0.0906 -0.3267 0.9408 0.5744 0.7888 0.2186 0.8135 -0.5206 -0.2591 -0.021 0.0073 0.0136 -2.811 0.986 1.825 -1.003 0.352 0.651 -0.938 0.329 0.609 8 C 13 -0.3027 -0.3097 0.9014 0.4548 0.7842 0.4222 0.8376 -0.5377 0.0965 -0.0123 0.0037 0.0086 -6.577 1.996 4.581 -2.347 0.712 1.635 -2.194 0.666 1.528 9 H 1 0.5033 -0.5306 0.6821 0.4945 0.8241 0.2762 0.7086 -0.1983 -0.6771 -0.0114 0.004 0.0074 -6.107 2.158 3.949 -2.179 0.77 1.409 -2.037 0.72 1.317 10 H 1 0.0074 0.3405 0.9402 -0.3709 0.8741 -0.3136 0.9286 0.3464 -0.1327 -0.0439 0.0151 0.0288 -5.894 2.031 3.863 -2.103 0.725 1.378 -1.966 0.677 1.288 11 C 13 0.9261 -0.1257 -0.3558 0.1947 0.9668 0.1652 0.3232 -0.2223 0.9198 -0.0043 -0.0013 0.0056 -2.293 -0.694 2.986 -0.818 -0.248 1.066 -0.765 -0.231 0.996 12 H 1 -0.1876 0.9637 -0.19 -0.7006 0.0043 0.7136 0.6885 0.267 0.6743 -0.0042 1.0E-4 0.0041 -2.247 0.035 2.212 -0.802 0.012 0.789 -0.75 0.012 0.738 13 H 1 0.1526 0.367 0.9176 0.1751 0.9038 -0.3906 0.9727 -0.2202 -0.0736 -0.0037 3.0E-4 0.0034 -1.982 0.158 1.824 -0.707 0.056 0.651 -0.661 0.053 0.608 14 H 1 0.3975 0.6111 0.6845 -0.1577 -0.6894 0.707 0.904 -0.3889 -0.1776 -0.7954 0.3834 0.4119 -106.729 51.454 55.276 -38.084 18.36 19.724 -35.601 17.163 18.438 15 C 13 -0.395 0.8879 0.2356 0.1177 -0.2054 0.9716 0.9111 0.4115 -0.0234 -0.3159 -0.2644 0.5803 -42.394 -35.474 77.868 -15.127 -12.658 27.785 -14.141 -11.833 25.974 16 C 13 -0.3166 0.6914 0.6494 0.9485 0.2211 0.2269 -0.0133 -0.6878 0.7258 -0.0354 0.0011 0.0343 -18.888 0.593 18.295 -6.74 0.212 6.528 -6.3 0.198 6.102 17 H 1 0.8964 0.3679 -0.2472 0.4266 -0.565 0.7062 -0.1201 0.7385 0.6635 -0.0086 0.0015 0.007 -1.149 0.207 0.941 -0.41 0.074 0.336 -0.383 0.069 0.314 18 C 13 0.8456 -0.125 0.519 -0.1137 0.9077 0.4039 -0.5216 -0.4006 0.7533 -0.2784 -0.2731 0.5516 -37.361 -36.652 74.013 -13.331 -13.078 26.41 -12.462 -12.226 24.688 19 C 13 0.4062 -0.4341 0.8041 0.8888 0.3919 -0.2374 -0.2121 0.8111 0.5451 -0.0037 -0.003 0.0067 -1.984 -1.609 3.594 -0.708 -0.574 1.282 -0.662 -0.537 1.199 20 H 1 0.6135 0.3515 0.7072 -0.6286 -0.3246 0.7067 -0.4779 0.8781 -0.0218 -0.0047 -0.0029 0.0076 -2.491 -1.548 4.039 -0.889 -0.553 1.441 -0.831 -0.516 1.347 21 H 1 -0.3831 0.7626 0.5213 0.855 0.0791 0.5126 -0.3496 -0.6421 0.6823 -0.0183 -0.0164 0.0347 -2.455 -2.206 4.661 -0.876 -0.787 1.663 -0.819 -0.736 1.555 22 C 13 -0.6826 0.1671 0.7114 -0.0569 0.9584 -0.2797 0.7286 0.2314 0.6447 -0.0068 -0.0011 0.008 -3.631 -0.612 4.243 -1.296 -0.218 1.514 -1.211 -0.204 1.415 23 H 1 0.7451 0.4842 -0.4587 0.3009 0.3698 0.8791 -0.5953 0.793 -0.1298 -0.0059 -0.0019 0.0078 -3.129 -1.03 4.159 -1.117 -0.367 1.484 -1.044 -0.343 1.387 24 H 1 0.7167 -0.6895 0.1044 -0.4981 -0.4014 0.7686 0.4881 0.6029 0.6311 -0.0357 0.0015 0.0343 -19.056 0.779 18.276 -6.8 0.278 6.521 -6.356 0.26 6.096 25 H 1 0.9599 0.2404 0.1442 -0.268 0.6361 0.7235 -0.0822 0.7332 -0.675 -0.256 0.1193 0.1367 -34.354 16.005 18.349 -12.258 5.711 6.547 -11.459 5.339 6.12 26 C 13 -0.1549 0.2607 0.9529 0.8582 -0.4422 0.2605 0.4893 0.8582 -0.1552 -0.0159 -0.0096 0.0255 -2.132 -1.284 3.416 -0.761 -0.458 1.219 -0.711 -0.428 1.139 27 C 13 0.271 -0.5566 0.7853 -0.4925 0.6208 0.61 0.8271 0.552 0.1059 -0.002 -4.0E-4 0.0024 -1.052 -0.218 1.27 -0.375 -0.078 0.453 -0.351 -0.073 0.424 28 H 1 0.6032 -0.5949 -0.5313 0.7079 0.0924 0.7002 0.3675 0.7985 -0.4769 -0.0038 -1.0E-4 0.0039 -2.04 -0.048 2.088 -0.728 -0.017 0.745 -0.68 -0.016 0.696 29 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 27 28 29 30 C C C H H H H C H H C H H H C C H C C H H C H H H C C H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 1 1 13 1 1 1 13 13 1 1 1 0.01823 -0.02879 -0.03519 -0.00033 -0.00006 0.00032 -0.00129 -0.00174 -0.00170 -0.00090 -0.04387 0.00961 0.00231 0.00003 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1.30181 1.31562 1.31840 1.33120 1.34163 1.34930 1.35386 1.36476 1.37493 1.38695 1.39338 1.39719 1.40584 1.41057 1.41185 1.42400 1.43197 1.43923 1.45934 1.46768 1.47208 1.48268 1.48666 1.48866 1.50045 1.50914 1.51648 1.51901 1.53107 1.53974 1.54145 1.54341 1.54960 1.56265 1.57528 1.57823 1.58464 1.59022 1.60006 1.61373 1.61642 1.63625 1.64303 1.64948 1.65638 1.67027 1.68809 1.70266 1.70947 1.71570 1.72136 1.73021 1.75009 1.75999 1.77684 1.78086 1.80569 1.81907 1.82851 1.83396 1.85937 1.87105 1.88522 1.89279 1.89998 1.91440 1.92891 1.97294 1.99222 2.00630 2.02710 2.03602 2.07243 2.07902 2.10673 2.11274 2.13541 2.15000 2.15787 2.20709 2.22086 2.23928 2.24871 2.26551 2.28942 2.32061 2.34024 2.35928 2.41111 2.42804 2.44589 2.45089 2.46394 2.47210 2.49349 2.51148 2.53680 2.55055 2.55367 2.56911 2.57513 2.58037 2.59623 2.60840 2.62287 2.63603 2.64001 2.65443 2.66990 2.67566 2.68128 2.69943 2.71321 2.72484 2.72914 2.73527 2.75233 2.75786 2.77790 2.79163 2.79693 2.80334 2.81327 2.83525 2.84144 2.85452 2.86710 2.87273 2.88475 2.89320 2.90786 2.91240 2.92468 2.93396 2.93980 2.94994 2.95969 2.96841 2.98380 2.99681 3.00794 3.01612 3.02883 3.02988 3.03994 3.05081 3.05800 3.07915 3.09749 3.10731 3.11724 3.12958 3.14073 3.14544 3.15141 3.15862 3.17353 3.18715 3.19042 3.20462 3.21567 3.21827 3.22321 3.23815 3.24393 3.24901 3.26008 3.26465 3.28065 3.28495 3.29284 3.29836 3.31347 3.31489 3.32188 3.33574 3.34531 3.36198 3.36541 3.37548 3.37625 3.37980 3.39681 3.39971 3.40213 3.41520 3.42438 3.44211 3.45056 3.45959 3.46165 3.47457 3.48135 3.48889 3.49433 3.50617 3.51218 3.51971 3.53450 3.53776 3.54126 3.55175 3.56438 3.57135 3.58732 3.59674 3.60189 3.61015 3.61634 3.62939 3.64365 3.65470 3.66627 3.68518 3.68942 3.70064 3.70895 3.71418 3.72042 3.73286 3.74368 3.75457 3.76508 3.77746 3.78250 3.78478 3.79019 3.80056 3.81127 3.81561 3.82637 3.83307 3.84446 3.85567 3.86690 3.86748 3.88174 3.88702 3.89739 3.90726 3.90912 3.91848 3.93693 3.94452 3.95609 3.95919 3.97327 3.98236 3.98632 3.99930 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5.34933 5.36840 5.37890 5.40278 5.40971 5.41666 5.44467 5.45423 5.47576 5.50065 5.51522 5.52733 5.53197 5.54641 5.56073 5.59039 5.60352 5.61092 5.62253 5.62966 5.63763 5.65980 5.68073 5.68312 5.69975 5.70932 5.72531 5.76340 5.77429 5.77567 5.79216 5.81059 5.82264 5.86313 5.89595 5.92245 5.93219 5.96783 5.99865 22.85467 23.09892 23.22603 23.36914 23.43491 23.44586 23.51641 23.56273 23.57520 23.61918 23.65936 23.68218 1-A. 0.4603 -0.5546 -0.2037 0.7490 -74.6527 -74.9046 -75.9466 -0.1842 2.2129 -0.9596 0.5153 0.2634 -0.7787 -0.1842 2.2129 -0.9596 -1.3143 -0.9695 -2.1142 0.1856 -0.3997 5.9628 3.5220 -2.9984 1.8981 2.6534 -2583.7316 -447.6444 -384.4038 -30.0512 33.3283 5.5023 -0.8739 4.8792 -6.7009 -506.7898 -497.2022 -140.6709 5.3840 8.5954 1.1806 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-467.9195757 S2=0.663299 S2-1=0. S2A=0.143785 RMSD=5.162e-09 Dipole=0.1811088,0.2182055,0.0801248 Quadrupole=0.3831158,0.1957946,-0.5789105,0.136944,-1.6452104,-0.713417 PG=C01 [X(C12H18)] 0 -2.744121 0.004382 -1.263945 0 -2.131179 0.061876 1.143885 0 -3.205655 0.572737 0.136585 0 -2.650769 0.794493 -2.022696 0 -3.448178 -0.75459 -1.639441 0 -3.27201 1.671964 0.132409 0 -4.197955 0.186202 0.414773 0 -1.733857 -1.271881 0.488209 0 -0.87122 -1.754242 0.969796 0 -2.558509 -1.997155 0.413581 0 -0.797684 0.833348 0.953591 0 -0.051098 0.500386 1.6971 0 -0.9015 1.924009 1.067088 0 -2.492173 0.030528 2.183998 0 -1.409483 -0.571251 -0.827209 0 -0.476513 0.460116 -0.503492 0 -0.384419 1.292701 -1.211417 0 3.601358 0.560924 0.246793 0 3.194208 -0.843184 -0.137438 0 3.844158 0.692264 1.317089 0 4.457871 0.922245 -0.337806 0 1.858554 -1.211991 0.355876 0 1.608951 -0.989666 1.405844 0 1.499554 -2.198483 0.047542 0 3.773674 -1.49742 -0.790886 0 1.591358 -0.123619 -0.631385 0 2.270068 1.187723 -0.208309 0 1.711228 1.727624 0.573894 0 2.396773 1.867684 -1.061218 0 1.433297 -0.373617 -1.678611