Gaussian 16 21-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 39 39 509 (5D, 7F) def2TZVPP 63 C1[X(C11H12)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;5;8;9;10;11;12;18;19;20;21;22;23/rA:23nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.612,-.0625,-.1003;-1.0784,1.1774,-.0411;-1.2376,-1.2234,-.1962;-2.6104,1.2197,-.1382;-.493,2.1005,-.0398;-2.5584,-1.371,-.0798;-3.3171,-.0845,.2878;-3.0023,2.0573,.4595;-2.8603,1.4536,-1.1916;-3.1112,-2.3151,-.1297;-3.4527,-.0885,1.3872;-4.3319,-.1016,-.1397;1.5979,-.0096,-.004;2.4252,-.6039,-1.1223;2.4118,1.2621,.1173;2.3115,-.7438,1.1103;3.1689,-.0497,.0741;2.4801,-.0411,-2.0588;2.3857,-1.6908,-1.2408;2.4693,1.9074,-.7644;2.3736,1.7925,1.0736;2.2666,-.302,2.1101;2.2678,-1.8367,1.0879; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_850_H-TS-cyclohexatriene-fo-2.0_tight_redo_stableSP/Gau-95742.inp" -scrdir="/fast/scratch/foo/job_850_H-TS-cyclohexatriene-fo-2.0_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 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 576 A 509 A 765 576 545.1917912383 23 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 -0.0131619681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;5;8;9;10;11;12;18;19;20;21;22;23/rA:23nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.612,-.0625,-.1003;-1.0784,1.1774,-.0411;-1.2376,-1.2234,-.1962;-2.6104,1.2197,-.1382;-.493,2.1005,-.0398;-2.5584,-1.371,-.0798;-3.3171,-.0845,.2878;-3.0023,2.0573,.4595;-2.8603,1.4536,-1.1916;-3.1112,-2.3151,-.1297;-3.4527,-.0885,1.3872;-4.3319,-.1016,-.1397;1.5979,-.0096,-.004;2.4252,-.6039,-1.1223;2.4118,1.2621,.1173;2.3115,-.7438,1.1103;3.1689,-.0497,.0741;2.4801,-.0411,-2.0588;2.3857,-1.6908,-1.2407;2.4693,1.9074,-.7644;2.3736,1.7925,1.0736;2.2666,-.302,2.1101;2.2678,-1.8367,1.0879; 0.000000 1.326082 0.000000 1.322225 2.411079 0.000000 2.374761 1.535696 2.803015 0.000000 2.167133 1.093061 3.409869 2.295416 0.000000 2.345417 2.947242 1.334046 2.591936 4.039638 0.000000 2.732953 2.590856 2.419864 1.543343 3.585710 1.538169 0.000000 3.243550 2.173954 3.782471 1.101052 2.558823 3.498772 2.171652 0.000000 2.923136 2.138980 3.284870 1.107626 2.710931 3.050576 2.182449 1.763734 0.000000 3.364666 4.041967 2.169442 3.570099 5.134219 1.095151 2.278606 4.413246 3.923469 0.000000 3.206661 3.046197 2.949851 2.178836 3.948076 2.143977 1.107718 2.380693 3.062492 2.715737 0.000000 3.720340 3.497246 3.291847 2.170079 4.426749 2.181878 1.101241 2.605328 2.385517 2.527797 1.761956 0.000000 2.212635 2.927971 3.090429 4.386290 2.970796 4.374246 4.924300 5.064448 4.840171 5.244729 5.239277 5.932096 0.000000 3.249907 4.076412 3.828526 5.445323 4.123248 5.148891 5.935690 6.248302 5.672270 5.879215 6.411872 6.846610 1.512658 0.000000 3.308371 3.494835 4.426569 5.028927 3.027470 5.628037 5.887563 5.482851 5.435565 6.584908 6.150484 6.885008 1.514686 2.240267 0.000000 3.236756 4.063033 3.812319 5.444255 4.156685 5.052297 5.726548 6.042025 6.072512 5.780398 5.807936 6.790455 1.513270 2.239876 2.240418 0.000000 3.784895 4.422492 4.568148 5.920899 4.248024 5.879693 6.489637 6.532308 6.341390 6.679297 6.750581 7.504005 1.573402 1.513807 1.515206 1.513414 0.000000 3.660221 4.268356 4.323053 5.584992 4.183514 5.574201 6.254326 6.387606 5.613060 6.336856 6.861100 7.077456 2.236355 1.093968 2.537379 3.250424 2.241341 0.000000 3.596912 4.654627 3.799717 5.886253 4.909454 5.088584 6.118722 6.780049 6.116392 5.642706 6.599969 6.990274 2.230812 1.094044 3.250317 2.535702 2.243957 1.843834 0.000000 3.717001 3.693580 4.885310 5.164215 3.055776 6.041058 6.209516 5.608819 5.365955 7.026697 6.609288 7.119193 2.238816 2.537019 1.094190 3.250864 2.241149 2.339174 3.630513 0.000000 3.705773 3.679271 4.873302 5.161098 3.090616 5.971784 6.043599 5.417276 5.713112 6.957232 6.130362 7.072696 2.238389 3.250753 1.094185 2.537284 2.241708 3.631120 4.182063 1.844130 0.000000 3.637187 4.243219 4.295052 5.581709 4.243745 5.405373 5.877573 6.004266 6.345727 6.163562 5.768671 6.974329 2.236538 3.250359 2.537451 1.093972 2.241241 4.182496 3.629202 3.631200 2.339398 0.000000 3.585057 4.642899 3.783283 5.885775 4.939164 4.987201 5.907803 6.582698 6.505385 5.535821 5.989133 6.933532 2.231462 2.535666 3.250428 1.094056 2.243442 3.629180 2.336177 4.182099 3.630780 1.843971 0.000000 C11H12 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;5;8;9;10;11;12;18;19;20;21;22;23/rA:23nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.612,-.0625,-.1003;-1.0784,1.1774,-.0411;-1.2376,-1.2234,-.1962;-2.6104,1.2197,-.1382;-.493,2.1005,-.0398;-2.5584,-1.371,-.0798;-3.3171,-.0845,.2878;-3.0023,2.0573,.4595;-2.8603,1.4536,-1.1916;-3.1112,-2.3151,-.1297;-3.4527,-.0885,1.3872;-4.3319,-.1016,-.1397;1.5979,-.0096,-.004;2.4252,-.6039,-1.1223;2.4118,1.2621,.1173;2.3115,-.7438,1.1103;3.1689,-.0497,.0741;2.4801,-.0411,-2.0588;2.3857,-1.6908,-1.2407;2.4693,1.9074,-.7644;2.3736,1.7925,1.0736;2.2666,-.302,2.1101;2.2678,-1.8367,1.0879; 2.7515456 0.6117865 0.5541856 -10.33618 -10.33344 -10.32158 -10.31806 -10.31795 -10.30489 -10.29540 -10.29225 -10.28948 -10.28547 -10.26075 -1.09106 -0.94037 -0.83420 -0.82887 -0.80813 -0.80680 -0.69193 -0.68431 -0.66876 -0.64151 -0.57626 -0.57572 -0.55762 -0.55170 -0.52363 -0.50857 -0.47098 -0.46146 -0.46057 -0.45228 -0.44772 -0.43033 -0.42333 -0.41887 -0.39659 -0.38339 -0.27994 -0.26419 -0.00759 0.03839 0.11261 0.11506 0.12455 0.14321 0.14851 0.15916 0.16220 0.16636 0.17693 0.17753 0.18477 0.19253 0.19630 0.20163 0.21276 0.21726 0.23240 0.23732 0.24353 0.25746 0.26652 0.27410 0.27768 0.28177 0.28311 0.29673 0.30589 0.31073 0.31667 0.32115 0.33713 0.34255 0.35194 0.37022 0.38181 0.39627 0.40488 0.41913 0.42283 0.43467 0.43689 0.44688 0.45052 0.45842 0.46429 0.46871 0.47394 0.48094 0.48446 0.49275 0.49427 0.50083 0.50608 0.51114 0.51840 0.52098 0.52670 0.53018 0.53158 0.53699 0.54037 0.55048 0.55764 0.56519 0.56863 0.57297 0.58966 0.59857 0.61785 0.62984 0.64071 0.66340 0.67682 0.68472 0.69720 0.71219 0.71722 0.72485 0.74239 0.75277 0.76717 0.78087 0.79532 0.80256 0.83075 0.84493 0.86093 0.87245 0.88446 0.89159 0.90760 0.94281 0.95387 0.96385 0.96853 0.97678 0.98712 0.99346 0.99865 1.00953 1.03253 1.03673 1.04562 1.05805 1.06086 1.07765 1.08079 1.08561 1.09546 1.09873 1.10323 1.11231 1.12822 1.13773 1.14902 1.15544 1.16064 1.16783 1.16882 1.18033 1.19045 1.20853 1.21078 1.22705 1.23220 1.23496 1.25213 1.27621 1.27795 1.28131 1.28680 1.30625 1.30697 1.31962 1.33069 1.34111 1.34967 1.36389 1.37223 1.38063 1.39745 1.40253 1.40708 1.42779 1.43130 1.45122 1.46226 1.46744 1.47725 1.48062 1.49088 1.49349 1.50635 1.51325 1.51975 1.53998 1.54336 1.56819 1.57428 1.58682 1.60119 1.60869 1.61414 1.63001 1.64236 1.65143 1.66037 1.67768 1.69040 1.70388 1.71800 1.73018 1.75845 1.78050 1.79354 1.80567 1.82640 1.83308 1.85734 1.86216 1.88017 1.89991 1.91862 1.93607 1.94333 1.95072 1.96920 1.97497 1.97728 2.03706 2.07563 2.09401 2.10471 2.12726 2.15383 2.17959 2.21681 2.26073 2.26624 2.26789 2.29779 2.32830 2.33668 2.39036 2.41226 2.42999 2.44953 2.45394 2.47568 2.48679 2.52776 2.54908 2.55304 2.55763 2.57516 2.60672 2.61084 2.61796 2.63349 2.64801 2.65539 2.67200 2.68213 2.69620 2.71698 2.73059 2.74173 2.74580 2.77012 2.78053 2.78582 2.79541 2.80309 2.82029 2.84183 2.84385 2.86241 2.86688 2.88321 2.89202 2.89420 2.90708 2.92475 2.93448 2.95328 2.98241 2.99056 3.01039 3.01522 3.02945 3.03466 3.04243 3.05355 3.07065 3.08118 3.08506 3.09983 3.10151 3.10947 3.11441 3.12148 3.13690 3.14076 3.15300 3.16119 3.16960 3.19369 3.20057 3.20504 3.21658 3.22933 3.23808 3.24947 3.26302 3.28391 3.28676 3.29918 3.31101 3.31487 3.31993 3.32233 3.33863 3.34685 3.35853 3.37225 3.38625 3.39766 3.40557 3.41158 3.43078 3.46192 3.46952 3.47425 3.48392 3.48930 3.49090 3.49923 3.50265 3.50799 3.51840 3.52866 3.54156 3.58547 3.59651 3.61233 3.62283 3.62724 3.64025 3.64400 3.65616 3.66009 3.66238 3.67117 3.68706 3.68993 3.70440 3.74318 3.76013 3.76912 3.78272 3.79326 3.81814 3.82361 3.83022 3.83532 3.84000 3.84909 3.85979 3.86626 3.88103 3.88931 3.90452 3.91517 3.93362 3.94830 3.95419 3.97195 3.97928 3.98914 4.02211 4.04413 4.04907 4.06999 4.07374 4.08711 4.09947 4.11220 4.11370 4.12042 4.12893 4.14150 4.14864 4.15103 4.15815 4.17119 4.17503 4.18529 4.18881 4.19387 4.20923 4.21929 4.22950 4.23705 4.24365 4.25922 4.27045 4.27933 4.29407 4.32216 4.33297 4.34060 4.37885 4.38976 4.39121 4.43624 4.44767 4.45591 4.46368 4.47272 4.48547 4.49512 4.51843 4.53613 4.54522 4.55136 4.58208 4.59718 4.63160 4.63248 4.64026 4.68160 4.69403 4.70050 4.71000 4.75201 4.77588 4.78995 4.80148 4.81146 4.81760 4.83516 4.85908 4.87029 4.88551 4.88737 4.89804 4.90376 4.95876 4.96540 4.96867 4.99358 5.00045 5.02168 5.03844 5.04179 5.05848 5.06862 5.07196 5.07432 5.09208 5.10056 5.10599 5.12879 5.13998 5.17117 5.20494 5.25152 5.25608 5.26044 5.26809 5.32959 5.34395 5.39317 5.40655 5.41797 5.43092 5.45553 5.45638 5.46691 5.47855 5.52338 5.54131 5.56572 5.58027 5.59435 5.60288 5.60787 5.62143 5.66708 5.72044 5.75096 5.78932 5.82249 5.83067 5.84159 5.89100 6.01035 22.46131 22.56758 22.87171 23.05304 23.18916 23.32272 23.42465 23.43291 23.55079 23.56406 23.59651 -10.33665 -10.33126 -10.32159 -10.31793 -10.31783 -10.30034 -10.29690 -10.29179 -10.28853 -10.28603 -10.26620 -1.08927 -0.93996 -0.83405 -0.83007 -0.80766 -0.80608 -0.69402 -0.68298 -0.66816 -0.63788 -0.57595 -0.57543 -0.55963 -0.54945 -0.52302 -0.50964 -0.47086 -0.46094 -0.46013 -0.45216 -0.44773 -0.43121 -0.42163 -0.41725 -0.39634 -0.37336 -0.28719 -0.27870 -0.00502 0.03856 0.11288 0.12117 0.12564 0.14294 0.14853 0.15915 0.16217 0.16626 0.17720 0.17778 0.18737 0.19271 0.19597 0.20257 0.21325 0.21666 0.23247 0.23744 0.24344 0.25721 0.26656 0.27402 0.27823 0.28145 0.28330 0.29691 0.30605 0.31065 0.31685 0.32172 0.33708 0.34230 0.35256 0.37052 0.38201 0.39710 0.40470 0.41942 0.42293 0.43523 0.43660 0.44778 0.45051 0.45864 0.46450 0.46871 0.47494 0.48082 0.48477 0.49327 0.49434 0.50130 0.50592 0.51079 0.51918 0.52124 0.52649 0.53059 0.53166 0.53720 0.54051 0.55042 0.55809 0.56563 0.56913 0.57295 0.58932 0.59780 0.61802 0.62924 0.64105 0.66419 0.67840 0.68455 0.69702 0.71230 0.71859 0.72590 0.74267 0.75126 0.76842 0.78141 0.79576 0.80205 0.83124 0.84340 0.86094 0.87321 0.88221 0.89164 0.90955 0.94286 0.95441 0.96383 0.96892 0.97732 0.98740 0.99364 0.99881 1.00903 1.03274 1.03673 1.04604 1.05872 1.06118 1.07734 1.08081 1.08521 1.09587 1.09929 1.10379 1.11160 1.12826 1.13845 1.14998 1.15544 1.16102 1.16773 1.16911 1.18015 1.19074 1.20884 1.21110 1.22568 1.22999 1.23541 1.25315 1.27644 1.27833 1.28178 1.28734 1.30642 1.30779 1.31944 1.33040 1.34116 1.34874 1.36401 1.37238 1.37995 1.39654 1.40296 1.40706 1.42782 1.43047 1.45141 1.46228 1.46759 1.47671 1.48045 1.49084 1.49365 1.50593 1.51337 1.51997 1.53955 1.54326 1.56818 1.57354 1.58673 1.60068 1.60832 1.61440 1.62995 1.64204 1.65056 1.66042 1.67829 1.68968 1.70469 1.71725 1.73043 1.75770 1.78083 1.79089 1.80644 1.82656 1.83322 1.85792 1.86201 1.87923 1.90061 1.92110 1.93763 1.94361 1.95128 1.97000 1.97503 1.97688 2.03747 2.07677 2.09400 2.10461 2.12675 2.15483 2.18044 2.21580 2.26434 2.26728 2.26863 2.29892 2.32987 2.33607 2.39012 2.41269 2.42961 2.45021 2.45485 2.47592 2.48655 2.52783 2.55028 2.55325 2.55801 2.57566 2.60764 2.61210 2.61875 2.63322 2.64869 2.65625 2.67142 2.68413 2.69653 2.71835 2.72938 2.74133 2.74537 2.77007 2.78006 2.78599 2.79547 2.80312 2.82022 2.84133 2.84444 2.86273 2.86630 2.88245 2.89145 2.89356 2.90737 2.92549 2.93462 2.95346 2.98208 2.99171 3.00990 3.01610 3.03094 3.03530 3.04348 3.05439 3.07069 3.08248 3.08557 3.09977 3.10074 3.10935 3.11419 3.12167 3.13611 3.14212 3.15285 3.16148 3.16831 3.19624 3.20208 3.20507 3.21712 3.22895 3.23800 3.25135 3.25963 3.28283 3.28674 3.29766 3.31137 3.31381 3.31884 3.32123 3.33855 3.34734 3.35705 3.37163 3.38685 3.39974 3.40572 3.41342 3.43137 3.46159 3.46678 3.47314 3.48232 3.48943 3.49141 3.50008 3.50333 3.50606 3.52048 3.52926 3.54253 3.58385 3.59540 3.61125 3.62321 3.62775 3.64015 3.64428 3.65686 3.66121 3.66256 3.67184 3.68686 3.68943 3.70384 3.74146 3.76124 3.76960 3.78328 3.79391 3.81855 3.82256 3.83040 3.83562 3.84021 3.84830 3.85938 3.86623 3.88308 3.88950 3.90468 3.91569 3.93345 3.95017 3.95432 3.97241 3.97928 3.98931 4.02201 4.04467 4.04920 4.07028 4.07369 4.08725 4.09945 4.11233 4.11348 4.12059 4.12927 4.14165 4.14959 4.15199 4.15885 4.17241 4.17567 4.18569 4.18937 4.19529 4.20917 4.21988 4.23032 4.23795 4.24414 4.25979 4.27056 4.28023 4.29350 4.32191 4.33212 4.34031 4.37986 4.38925 4.39154 4.43684 4.44760 4.45630 4.46488 4.47245 4.48421 4.49468 4.51774 4.53690 4.54523 4.55196 4.58190 4.59746 4.63062 4.63468 4.64065 4.68116 4.69393 4.70102 4.71005 4.75251 4.77576 4.79020 4.80130 4.81120 4.81687 4.83495 4.85875 4.87062 4.88565 4.88766 4.89820 4.90523 4.95829 4.96557 4.96909 4.99262 5.00149 5.02009 5.03827 5.04207 5.05828 5.06885 5.07239 5.07453 5.09181 5.10083 5.10631 5.12928 5.14174 5.17195 5.20685 5.25179 5.25647 5.26048 5.26845 5.32931 5.34401 5.39347 5.40656 5.41807 5.43070 5.45561 5.45691 5.46692 5.47847 5.52327 5.54141 5.56586 5.58052 5.59417 5.60281 5.60792 5.62140 5.66666 5.72003 5.75107 5.78920 5.82274 5.83093 5.84173 5.89029 6.00931 22.46163 22.56821 22.87299 23.05057 23.18949 23.32234 23.42515 23.43325 23.55099 23.56442 23.59664 1-A. 0.3089 1.6314 0.2639 1.6812 -67.1042 -63.7233 -64.9466 -1.2452 -0.9082 -0.4930 -1.8462 1.5347 0.3114 -1.2452 -0.9082 -0.4930 -52.3615 8.1767 2.0614 6.0814 1.0487 -1.5585 9.9660 3.3443 0.8298 0.4728 -2411.2350 -461.5554 -215.1755 10.6229 -7.9773 -4.7111 0.4753 -3.7818 -2.9715 -431.0007 -403.3278 -117.9477 -0.4833 -2.3177 -4.1297 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= 572 572 572 572 572 MxSgAt= 23 MxSgA2= 23. 1 open 1 0 1 -425.900292848223 -425.978899774536 -0.078606926312 -426.069900414119 -0.091000639583 -426.080918822503 -0.011018408384 -426.084150150751 -0.003231328248 -426.085748273337 -0.001598122586 -426.086462414822 -0.000714141485 -426.086773862412 -0.000311447590 -426.087063635000 -0.000289772588 -426.087190228095 -0.000126593095 -426.087276839871 -0.000086611776 -426.087325823692 -0.000048983821 -426.087350121027 -0.000024297335 -426.087372370039 -0.000022249012 -426.087380205507 -0.000007835469 -426.087386354919 -0.000006149412 -426.087391369906 -0.000005014987 -426.087372542501 0.000018827405 -426.087379273561 -0.000006731060 -426.087379355072 -0.000000081511 -426.087379388150 -0.000000033078 -426.087379421896 -0.000000033746 -426.087379460338 -0.000000038442 -426.087379494083 -0.000000033745 -426.087379503430 -0.000000009347 -426.087379507328 -0.000000003898 -426.087379509456 -0.000000002128 -426.087379510547 -0.000000001092 -426.087379511223 -0.000000000675 -426.087379511820 -0.000000000597 -426.087379512646 -0.000000000826 -426.087379513417 -0.000000000771 -426.087379513753 -0.000000000336 -426.087379513803 -0.000000000050 -426.087379513812 -0.000000000009 -426.087379514 35 0.1947 4.236122863688e+02 -2.077405569970e+03 6.825272748170e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423803458 LenY= 64423471106 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. 0.1947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H C C H H H H H C C C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 0.08571 -0.02895 -0.16209 0.01905 0.00483 0.00135 -0.01680 -0.00063 -0.00228 -0.00308 0.00228 -0.00008 0.03906 -0.00114 0.00001 -0.00117 0.04420 -0.00003 -0.00006 0.00018 0.00017 -0.00003 -0.00006 48.17874 -16.27180 -91.11165 10.70977 10.78449 0.75831 -9.44482 -1.41459 -5.08797 -6.87657 5.09712 -0.18362 21.95613 -0.63995 0.00287 -0.65988 24.84713 -0.06882 -0.14339 0.39349 0.38056 -0.07651 -0.14400 17.19137 -5.80618 -32.51090 3.82151 3.84817 0.27058 -3.37015 -0.50476 -1.81552 -2.45373 1.81878 -0.06552 7.83449 -0.22835 0.00102 -0.23546 8.86607 -0.02456 -0.05116 0.14041 0.13579 -0.02730 -0.05138 16.07070 -5.42769 -30.39157 3.57239 3.59732 0.25294 -3.15045 -0.47186 -1.69717 -2.29378 1.70022 -0.06125 7.32378 -0.21346 0.00096 -0.22011 8.28811 -0.02296 -0.04783 0.13125 0.12694 -0.02552 -0.04803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.341254 0.049288 0.005865 0.024577 0.000492 -0.084382 0.004401 -0.000068 0.000124 -0.009563 0.001098 -0.001504 -0.076726 0.016443 0.002447 0.017397 0.190111 -0.000623 -0.001763 -0.000383 -0.000163 -0.000240 -0.001444 -0.251898 0.046460 -0.095217 -0.011485 0.000286 -0.030033 -0.021274 -0.000061 -0.001440 0.005893 0.001013 0.001075 0.037811 -0.009917 0.000648 -0.009791 -0.095380 -0.001832 0.002023 0.001187 0.000897 -0.001906 0.002465 -0.089356 -0.095748 0.089352 -0.013092 -0.000778 0.114415 0.016872 0.000129 0.001316 0.003670 -0.002111 0.000429 0.038915 -0.006526 -0.003095 -0.007606 -0.094731 0.002455 -0.000259 -0.000803 -0.000733 0.002146 -0.001021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.026543 0.003163 0.303969 -0.002626 -0.007527 0.004739 0.025139 -0.000334 -0.000388 0.000961 0.001401 0.000290 0.000302 0.000313 -0.003298 0.000504 0.003286 -0.001037 0.000767 -0.001320 -0.001259 -0.000802 0.001087 0.002603 -0.006627 0.059968 0.003619 -0.000296 0.024403 0.008385 0.000023 0.000593 0.001903 0.000462 -0.001637 -0.006011 0.002581 -0.000133 -0.000051 0.014647 0.001470 0.000962 0.001210 -0.001286 -0.001857 -0.000989 -0.006062 0.017371 -0.071798 -0.001327 0.000434 -0.026638 -0.011546 0.001188 -0.000103 0.000517 -0.000627 -0.000922 -0.000144 0.001480 0.000043 -0.001801 0.000175 -0.000498 0.001949 -0.001213 0.001278 -0.000085 -0.001493 0.0444 0.9984 0.0362 -0.0083 -0.0359 0.9993 0.999 -0.0447 0.0066 -0.2533 -0.0892 0.3425 -33.99 -11.964 45.955 -12.129 -4.269 16.398 -11.338 -3.991 15.329 1 C 13 0.0471 -0.1201 0.9916 -0.6232 0.7723 0.1232 0.7806 0.6238 0.0385 -0.0982 0.0467 0.0515 -13.173 6.264 6.909 -4.701 2.235 2.465 -4.394 2.089 2.305 2 C 13 -0.6335 0.7478 0.1988 0.1318 -0.1489 0.98 0.7625 0.647 -0.0042 -0.3718 0.1083 0.2635 -49.891 14.536 35.355 -17.802 5.187 12.616 -16.642 4.849 11.793 3 C 13 -0.0556 0.4275 0.9023 0.1087 0.9009 -0.4201 0.9925 -0.0747 0.0966 -0.0139 -0.0112 0.0251 -1.871 -1.501 3.372 -0.668 -0.535 1.203 -0.624 -0.501 1.125 4 C 13 0.7018 0.7122 -0.016 0.0532 -0.0301 0.9981 0.7104 -0.7013 -0.059 -0.0071 -8.0E-4 0.0079 -3.81 -0.43 4.24 -1.359 -0.154 1.513 -1.271 -0.144 1.414 5 H 1 0.9804 -0.1418 -0.1365 0.1618 0.9755 0.1492 0.1121 -0.1683 0.9793 -0.0885 -0.0333 0.1218 -11.871 -4.471 16.343 -4.236 -1.595 5.831 -3.96 -1.491 5.451 6 C 13 -0.5105 0.8252 0.2419 0.6032 0.5441 -0.5831 0.6128 0.1517 0.7755 -0.0402 0.019 0.0212 -5.396 2.546 2.85 -1.925 0.908 1.017 -1.8 0.849 0.951 7 C 13 0.2247 0.7289 -0.6467 0.9613 -0.0573 0.2694 -0.1593 0.6822 0.7136 -0.0012 -0.0 0.0013 -0.65 -0.022 0.672 -0.232 -0.008 0.24 -0.217 -0.007 0.224 8 H 1 0.2324 0.9725 -0.0132 0.8891 -0.2179 -0.4026 0.3944 -0.0818 0.9153 -0.0015 -0.0 0.0016 -0.817 -0.026 0.843 -0.292 -0.009 0.301 -0.273 -0.009 0.281 9 H 1 0.989 -0.0557 -0.1368 0.1159 -0.2815 0.9525 0.0916 0.9579 0.272 -0.0099 0.0037 0.0061 -5.271 2.0 3.271 -1.881 0.714 1.167 -1.758 0.667 1.091 10 H 1 -0.2299 0.2661 0.9361 0.6625 -0.6618 0.3508 0.7129 0.7009 -0.0241 -0.0024 -1.0E-4 0.0025 -1.282 -0.03 1.312 -0.457 -0.011 0.468 -0.428 -0.01 0.438 11 H 1 0.8591 0.0621 0.508 -0.3735 0.7547 0.5393 -0.3499 -0.6531 0.6716 -0.0025 3.0E-4 0.0022 -1.308 0.146 1.162 -0.467 0.052 0.415 -0.436 0.049 0.388 12 H 1 0.9987 -0.0026 0.0518 -0.0032 0.9939 0.1106 -0.0517 -0.1106 0.9925 -0.077 0.0378 0.0392 -10.338 5.072 5.266 -3.689 1.81 1.879 -3.448 1.692 1.757 13 C 13 0.024 0.9313 -0.3635 -0.1102 0.3639 0.9249 0.9936 0.0179 0.1114 -0.0105 -0.0063 0.0167 -1.407 -0.839 2.246 -0.502 -0.299 0.801 -0.469 -0.28 0.749 14 C 13 0.0358 0.0201 0.9992 0.6059 0.7946 -0.0377 0.7947 -0.6068 -0.0163 -0.0031 -0.0019 0.005 -0.416 -0.251 0.667 -0.148 -0.089 0.238 -0.139 -0.084 0.222 15 C 13 -0.0147 0.8718 0.4897 0.0121 -0.4895 0.8719 0.9998 0.0188 -0.0034 -0.0108 -0.0066 0.0174 -1.451 -0.885 2.336 -0.518 -0.316 0.833 -0.484 -0.295 0.779 16 C 13 -0.0498 -0.0996 0.9938 -0.0165 0.995 0.0989 0.9986 0.0115 0.0512 -0.0955 -0.0954 0.1909 -12.813 -12.804 25.617 -4.572 -4.569 9.141 -4.274 -4.271 8.545 17 C 13 0.5374 0.8399 -0.0758 0.7454 -0.5151 -0.4232 0.3945 -0.1709 0.9029 -0.0025 -7.0E-4 0.0032 -1.308 -0.395 1.703 -0.467 -0.141 0.608 -0.436 -0.132 0.568 18 H 1 0.8708 0.0661 -0.4872 0.4407 -0.5445 0.7137 0.2181 0.8361 0.5033 -0.0022 -0.0012 0.0034 -1.197 -0.615 1.812 -0.427 -0.219 0.646 -0.399 -0.205 0.604 19 H 1 -0.6173 0.0456 0.7854 0.6158 0.6494 0.4463 -0.4896 0.7591 -0.429 -0.0018 -9.0E-4 0.0027 -0.973 -0.479 1.453 -0.347 -0.171 0.518 -0.325 -0.16 0.485 20 H 1 0.546 -0.1369 0.8265 0.651 0.6903 -0.3157 -0.5273 0.7104 0.4661 -0.0018 -9.0E-4 0.0027 -0.957 -0.467 1.424 -0.342 -0.167 0.508 -0.319 -0.156 0.475 21 H 1 0.4985 0.8387 0.2191 0.7168 -0.541 0.4399 -0.4875 0.0622 0.8709 -0.0024 -8.0E-4 0.0032 -1.283 -0.413 1.696 -0.458 -0.147 0.605 -0.428 -0.138 0.566 22 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 C C C C H C C H H H H H C C C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 0.08571 -0.02895 -0.16209 0.01905 0.00483 0.00135 -0.01680 -0.00063 -0.00228 -0.00308 0.00228 -0.00008 0.03906 -0.00114 0.00001 -0.00117 0.04420 -0.00003 -0.00006 0.00018 0.00017 -0.00003 -0.00006 48.17874 -16.27180 -91.11165 10.70977 10.78449 0.75831 -9.44482 -1.41459 -5.08797 -6.87657 5.09712 -0.18362 21.95613 -0.63995 0.00287 -0.65988 24.84713 -0.06882 -0.14339 0.39349 0.38056 -0.07651 -0.14400 17.19137 -5.80618 -32.51090 3.82151 3.84817 0.27058 -3.37015 -0.50476 -1.81552 -2.45373 1.81878 -0.06552 7.83449 -0.22835 0.00102 -0.23546 8.86607 -0.02456 -0.05116 0.14041 0.13579 -0.02730 -0.05138 16.07070 -5.42769 -30.39157 3.57239 3.59732 0.25294 -3.15045 -0.47186 -1.69717 -2.29378 1.70022 -0.06125 7.32378 -0.21346 0.00096 -0.22011 8.28811 -0.02296 -0.04783 0.13125 0.12694 -0.02552 -0.04803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.341254 0.049288 0.005865 0.024577 0.000492 -0.084382 0.004401 -0.000068 0.000124 -0.009563 0.001098 -0.001504 -0.076726 0.016443 0.002447 0.017397 0.190111 -0.000623 -0.001763 -0.000383 -0.000163 -0.000240 -0.001444 -0.251898 0.046460 -0.095217 -0.011485 0.000286 -0.030033 -0.021274 -0.000061 -0.001440 0.005893 0.001013 0.001075 0.037811 -0.009917 0.000648 -0.009791 -0.095380 -0.001832 0.002023 0.001187 0.000897 -0.001906 0.002465 -0.089356 -0.095748 0.089352 -0.013092 -0.000778 0.114415 0.016872 0.000129 0.001316 0.003670 -0.002111 0.000429 0.038915 -0.006526 -0.003095 -0.007606 -0.094731 0.002455 -0.000259 -0.000803 -0.000733 0.002146 -0.001021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.026543 0.003163 0.303969 -0.002626 -0.007527 0.004739 0.025139 -0.000334 -0.000388 0.000961 0.001401 0.000290 0.000302 0.000313 -0.003298 0.000504 0.003286 -0.001037 0.000767 -0.001320 -0.001259 -0.000802 0.001087 0.002603 -0.006627 0.059968 0.003619 -0.000296 0.024403 0.008385 0.000023 0.000593 0.001903 0.000462 -0.001637 -0.006011 0.002581 -0.000133 -0.000051 0.014647 0.001470 0.000962 0.001210 -0.001286 -0.001857 -0.000989 -0.006062 0.017371 -0.071798 -0.001327 0.000434 -0.026638 -0.011546 0.001188 -0.000103 0.000517 -0.000627 -0.000922 -0.000144 0.001480 0.000043 -0.001801 0.000175 -0.000498 0.001949 -0.001213 0.001278 -0.000085 -0.001493 0.0444 0.9984 0.0362 -0.0083 -0.0359 0.9993 0.999 -0.0447 0.0066 -0.2533 -0.0892 0.3425 -33.99 -11.964 45.955 -12.129 -4.269 16.398 -11.338 -3.991 15.329 1 C 13 0.0471 -0.1201 0.9916 -0.6232 0.7723 0.1232 0.7806 0.6238 0.0385 -0.0982 0.0467 0.0515 -13.173 6.264 6.909 -4.701 2.235 2.465 -4.394 2.089 2.305 2 C 13 -0.6335 0.7478 0.1988 0.1318 -0.1489 0.98 0.7625 0.647 -0.0042 -0.3718 0.1083 0.2635 -49.891 14.536 35.355 -17.802 5.187 12.616 -16.642 4.849 11.793 3 C 13 -0.0556 0.4275 0.9023 0.1087 0.9009 -0.4201 0.9925 -0.0747 0.0966 -0.0139 -0.0112 0.0251 -1.871 -1.501 3.372 -0.668 -0.535 1.203 -0.624 -0.501 1.125 4 C 13 0.7018 0.7122 -0.016 0.0532 -0.0301 0.9981 0.7104 -0.7013 -0.059 -0.0071 -8.0E-4 0.0079 -3.81 -0.43 4.24 -1.359 -0.154 1.513 -1.271 -0.144 1.414 5 H 1 0.9804 -0.1418 -0.1365 0.1618 0.9755 0.1492 0.1121 -0.1683 0.9793 -0.0885 -0.0333 0.1218 -11.871 -4.471 16.343 -4.236 -1.595 5.831 -3.96 -1.491 5.451 6 C 13 -0.5105 0.8252 0.2419 0.6032 0.5441 -0.5831 0.6128 0.1517 0.7755 -0.0402 0.019 0.0212 -5.396 2.546 2.85 -1.925 0.908 1.017 -1.8 0.849 0.951 7 C 13 0.2247 0.7289 -0.6467 0.9613 -0.0573 0.2694 -0.1593 0.6822 0.7136 -0.0012 -0.0 0.0013 -0.65 -0.022 0.672 -0.232 -0.008 0.24 -0.217 -0.007 0.224 8 H 1 0.2324 0.9725 -0.0132 0.8891 -0.2179 -0.4026 0.3944 -0.0818 0.9153 -0.0015 -0.0 0.0016 -0.817 -0.026 0.843 -0.292 -0.009 0.301 -0.273 -0.009 0.281 9 H 1 0.989 -0.0557 -0.1368 0.1159 -0.2815 0.9525 0.0916 0.9579 0.272 -0.0099 0.0037 0.0061 -5.271 2.0 3.271 -1.881 0.714 1.167 -1.758 0.667 1.091 10 H 1 -0.2299 0.2661 0.9361 0.6625 -0.6618 0.3508 0.7129 0.7009 -0.0241 -0.0024 -1.0E-4 0.0025 -1.282 -0.03 1.312 -0.457 -0.011 0.468 -0.428 -0.01 0.438 11 H 1 0.8591 0.0621 0.508 -0.3735 0.7547 0.5393 -0.3499 -0.6531 0.6716 -0.0025 3.0E-4 0.0022 -1.308 0.146 1.162 -0.467 0.052 0.415 -0.436 0.049 0.388 12 H 1 0.9987 -0.0026 0.0518 -0.0032 0.9939 0.1106 -0.0517 -0.1106 0.9925 -0.077 0.0378 0.0392 -10.338 5.072 5.266 -3.689 1.81 1.879 -3.448 1.692 1.757 13 C 13 0.024 0.9313 -0.3635 -0.1102 0.3639 0.9249 0.9936 0.0179 0.1114 -0.0105 -0.0063 0.0167 -1.407 -0.839 2.246 -0.502 -0.299 0.801 -0.469 -0.28 0.749 14 C 13 0.0358 0.0201 0.9992 0.6059 0.7946 -0.0377 0.7947 -0.6068 -0.0163 -0.0031 -0.0019 0.005 -0.416 -0.251 0.667 -0.148 -0.089 0.238 -0.139 -0.084 0.222 15 C 13 -0.0147 0.8718 0.4897 0.0121 -0.4895 0.8719 0.9998 0.0188 -0.0034 -0.0108 -0.0066 0.0174 -1.451 -0.885 2.336 -0.518 -0.316 0.833 -0.484 -0.295 0.779 16 C 13 -0.0498 -0.0996 0.9938 -0.0165 0.995 0.0989 0.9986 0.0115 0.0512 -0.0955 -0.0954 0.1909 -12.813 -12.804 25.617 -4.572 -4.569 9.141 -4.274 -4.271 8.545 17 C 13 0.5374 0.8399 -0.0758 0.7454 -0.5151 -0.4232 0.3945 -0.1709 0.9029 -0.0025 -7.0E-4 0.0032 -1.308 -0.395 1.703 -0.467 -0.141 0.608 -0.436 -0.132 0.568 18 H 1 0.8708 0.0661 -0.4872 0.4407 -0.5445 0.7137 0.2181 0.8361 0.5033 -0.0022 -0.0012 0.0034 -1.197 -0.615 1.812 -0.427 -0.219 0.646 -0.399 -0.205 0.604 19 H 1 -0.6173 0.0456 0.7854 0.6158 0.6494 0.4463 -0.4896 0.7591 -0.429 -0.0018 -9.0E-4 0.0027 -0.973 -0.479 1.453 -0.347 -0.171 0.518 -0.325 -0.16 0.485 20 H 1 0.546 -0.1369 0.8265 0.651 0.6903 -0.3157 -0.5273 0.7104 0.4661 -0.0018 -9.0E-4 0.0027 -0.957 -0.467 1.424 -0.342 -0.167 0.508 -0.319 -0.156 0.475 21 H 1 0.4985 0.8387 0.2191 0.7168 -0.541 0.4399 -0.4875 0.0622 0.8709 -0.0024 -8.0E-4 0.0032 -1.283 -0.413 1.696 -0.458 -0.147 0.605 -0.428 -0.138 0.566 22 H 1 PT17945.600S Sun Jun 21 04:30:09 2026 -10.33618 -10.33344 -10.32158 -10.31806 -10.31795 -10.30489 -10.29540 -10.29225 -10.28948 -10.28547 -10.26075 -1.09106 -0.94037 -0.83420 -0.82887 -0.80813 -0.80680 -0.69193 -0.68431 -0.66876 -0.64151 -0.57626 -0.57572 -0.55762 -0.55170 -0.52363 -0.50857 -0.47098 -0.46146 -0.46057 -0.45228 -0.44772 -0.43033 -0.42333 -0.41887 -0.39659 -0.38339 -0.27994 -0.26419 -0.00759 0.03839 0.11261 0.11506 0.12455 0.14321 0.14851 0.15916 0.16220 0.16636 0.17693 0.17753 0.18477 0.19253 0.19630 0.20163 0.21276 0.21726 0.23240 0.23732 0.24353 0.25746 0.26652 0.27410 0.27768 0.28177 0.28311 0.29673 0.30589 0.31073 0.31667 0.32115 0.33713 0.34255 0.35194 0.37022 0.38181 0.39627 0.40488 0.41913 0.42283 0.43467 0.43689 0.44688 0.45052 0.45842 0.46429 0.46871 0.47394 0.48094 0.48446 0.49275 0.49427 0.50083 0.50608 0.51114 0.51840 0.52098 0.52670 0.53018 0.53158 0.53699 0.54037 0.55048 0.55764 0.56519 0.56863 0.57297 0.58966 0.59857 0.61785 0.62984 0.64071 0.66340 0.67682 0.68472 0.69720 0.71219 0.71722 0.72485 0.74239 0.75277 0.76717 0.78087 0.79532 0.80256 0.83075 0.84493 0.86093 0.87245 0.88446 0.89159 0.90760 0.94281 0.95387 0.96385 0.96853 0.97678 0.98712 0.99346 0.99865 1.00953 1.03253 1.03673 1.04562 1.05805 1.06086 1.07765 1.08079 1.08561 1.09546 1.09873 1.10323 1.11231 1.12822 1.13773 1.14902 1.15544 1.16064 1.16783 1.16882 1.18033 1.19045 1.20853 1.21078 1.22705 1.23220 1.23496 1.25213 1.27621 1.27795 1.28131 1.28680 1.30625 1.30697 1.31962 1.33069 1.34111 1.34967 1.36389 1.37223 1.38063 1.39745 1.40253 1.40708 1.42779 1.43130 1.45122 1.46226 1.46744 1.47725 1.48062 1.49088 1.49349 1.50635 1.51325 1.51975 1.53998 1.54336 1.56819 1.57428 1.58682 1.60119 1.60869 1.61414 1.63001 1.64236 1.65143 1.66037 1.67768 1.69040 1.70388 1.71800 1.73018 1.75845 1.78050 1.79354 1.80567 1.82640 1.83308 1.85734 1.86216 1.88017 1.89991 1.91862 1.93607 1.94333 1.95072 1.96920 1.97497 1.97728 2.03706 2.07563 2.09401 2.10471 2.12726 2.15383 2.17959 2.21681 2.26073 2.26624 2.26789 2.29779 2.32830 2.33668 2.39036 2.41226 2.42999 2.44953 2.45394 2.47568 2.48679 2.52776 2.54908 2.55304 2.55763 2.57516 2.60672 2.61084 2.61796 2.63349 2.64801 2.65539 2.67200 2.68213 2.69620 2.71698 2.73059 2.74173 2.74580 2.77012 2.78053 2.78582 2.79541 2.80309 2.82029 2.84183 2.84385 2.86241 2.86688 2.88321 2.89202 2.89420 2.90708 2.92475 2.93448 2.95328 2.98241 2.99056 3.01039 3.01522 3.02945 3.03466 3.04243 3.05355 3.07065 3.08118 3.08506 3.09983 3.10151 3.10947 3.11441 3.12148 3.13690 3.14076 3.15300 3.16119 3.16960 3.19369 3.20057 3.20504 3.21658 3.22933 3.23808 3.24947 3.26302 3.28391 3.28676 3.29918 3.31101 3.31487 3.31993 3.32233 3.33863 3.34685 3.35853 3.37225 3.38625 3.39766 3.40557 3.41158 3.43078 3.46192 3.46952 3.47425 3.48392 3.48930 3.49090 3.49923 3.50265 3.50799 3.51840 3.52866 3.54156 3.58547 3.59651 3.61233 3.62283 3.62724 3.64025 3.64400 3.65616 3.66009 3.66238 3.67117 3.68706 3.68993 3.70440 3.74318 3.76013 3.76912 3.78272 3.79326 3.81814 3.82361 3.83022 3.83532 3.84000 3.84909 3.85979 3.86626 3.88103 3.88931 3.90452 3.91517 3.93362 3.94830 3.95419 3.97195 3.97928 3.98914 4.02211 4.04413 4.04907 4.06999 4.07374 4.08711 4.09947 4.11220 4.11370 4.12042 4.12893 4.14150 4.14864 4.15103 4.15815 4.17119 4.17503 4.18529 4.18881 4.19387 4.20923 4.21929 4.22950 4.23705 4.24365 4.25922 4.27045 4.27933 4.29407 4.32216 4.33297 4.34060 4.37885 4.38976 4.39121 4.43624 4.44767 4.45591 4.46368 4.47272 4.48547 4.49512 4.51843 4.53613 4.54522 4.55136 4.58208 4.59718 4.63160 4.63248 4.64026 4.68160 4.69403 4.70050 4.71000 4.75201 4.77588 4.78995 4.80148 4.81146 4.81760 4.83516 4.85908 4.87029 4.88551 4.88737 4.89804 4.90376 4.95876 4.96540 4.96867 4.99358 5.00045 5.02168 5.03844 5.04179 5.05848 5.06862 5.07196 5.07432 5.09208 5.10056 5.10599 5.12879 5.13998 5.17117 5.20494 5.25152 5.25608 5.26044 5.26809 5.32959 5.34395 5.39317 5.40655 5.41797 5.43092 5.45553 5.45638 5.46691 5.47855 5.52338 5.54131 5.56572 5.58027 5.59435 5.60288 5.60787 5.62143 5.66708 5.72044 5.75096 5.78932 5.82249 5.83067 5.84159 5.89100 6.01035 22.46131 22.56758 22.87171 23.05304 23.18916 23.32272 23.42465 23.43291 23.55079 23.56406 23.59651 -10.33665 -10.33126 -10.32159 -10.31793 -10.31783 -10.30034 -10.29690 -10.29179 -10.28853 -10.28603 -10.26620 -1.08927 -0.93996 -0.83405 -0.83007 -0.80766 -0.80608 -0.69402 -0.68298 -0.66816 -0.63788 -0.57595 -0.57543 -0.55963 -0.54945 -0.52302 -0.50964 -0.47086 -0.46094 -0.46013 -0.45216 -0.44773 -0.43121 -0.42163 -0.41725 -0.39634 -0.37336 -0.28719 -0.27870 -0.00502 0.03856 0.11288 0.12117 0.12564 0.14294 0.14853 0.15915 0.16217 0.16626 0.17720 0.17778 0.18737 0.19271 0.19597 0.20257 0.21325 0.21666 0.23247 0.23744 0.24344 0.25721 0.26656 0.27402 0.27823 0.28145 0.28330 0.29691 0.30605 0.31065 0.31685 0.32172 0.33708 0.34230 0.35256 0.37052 0.38201 0.39710 0.40470 0.41942 0.42293 0.43523 0.43660 0.44778 0.45051 0.45864 0.46450 0.46871 0.47494 0.48082 0.48477 0.49327 0.49434 0.50130 0.50592 0.51079 0.51918 0.52124 0.52649 0.53059 0.53166 0.53720 0.54051 0.55042 0.55809 0.56563 0.56913 0.57295 0.58932 0.59780 0.61802 0.62924 0.64105 0.66419 0.67840 0.68455 0.69702 0.71230 0.71859 0.72590 0.74267 0.75126 0.76842 0.78141 0.79576 0.80205 0.83124 0.84340 0.86094 0.87321 0.88221 0.89164 0.90955 0.94286 0.95441 0.96383 0.96892 0.97732 0.98740 0.99364 0.99881 1.00903 1.03274 1.03673 1.04604 1.05872 1.06118 1.07734 1.08081 1.08521 1.09587 1.09929 1.10379 1.11160 1.12826 1.13845 1.14998 1.15544 1.16102 1.16773 1.16911 1.18015 1.19074 1.20884 1.21110 1.22568 1.22999 1.23541 1.25315 1.27644 1.27833 1.28178 1.28734 1.30642 1.30779 1.31944 1.33040 1.34116 1.34874 1.36401 1.37238 1.37995 1.39654 1.40296 1.40706 1.42782 1.43047 1.45141 1.46228 1.46759 1.47671 1.48045 1.49084 1.49365 1.50593 1.51337 1.51997 1.53955 1.54326 1.56818 1.57354 1.58673 1.60068 1.60832 1.61440 1.62995 1.64204 1.65056 1.66042 1.67829 1.68968 1.70469 1.71725 1.73043 1.75770 1.78083 1.79089 1.80644 1.82656 1.83322 1.85792 1.86201 1.87923 1.90061 1.92110 1.93763 1.94361 1.95128 1.97000 1.97503 1.97688 2.03747 2.07677 2.09400 2.10461 2.12675 2.15483 2.18044 2.21580 2.26434 2.26728 2.26863 2.29892 2.32987 2.33607 2.39012 2.41269 2.42961 2.45021 2.45485 2.47592 2.48655 2.52783 2.55028 2.55325 2.55801 2.57566 2.60764 2.61210 2.61875 2.63322 2.64869 2.65625 2.67142 2.68413 2.69653 2.71835 2.72938 2.74133 2.74537 2.77007 2.78006 2.78599 2.79547 2.80312 2.82022 2.84133 2.84444 2.86273 2.86630 2.88245 2.89145 2.89356 2.90737 2.92549 2.93462 2.95346 2.98208 2.99171 3.00990 3.01610 3.03094 3.03530 3.04348 3.05439 3.07069 3.08248 3.08557 3.09977 3.10074 3.10935 3.11419 3.12167 3.13611 3.14212 3.15285 3.16148 3.16831 3.19624 3.20208 3.20507 3.21712 3.22895 3.23800 3.25135 3.25963 3.28283 3.28674 3.29766 3.31137 3.31381 3.31884 3.32123 3.33855 3.34734 3.35705 3.37163 3.38685 3.39974 3.40572 3.41342 3.43137 3.46159 3.46678 3.47314 3.48232 3.48943 3.49141 3.50008 3.50333 3.50606 3.52048 3.52926 3.54253 3.58385 3.59540 3.61125 3.62321 3.62775 3.64015 3.64428 3.65686 3.66121 3.66256 3.67184 3.68686 3.68943 3.70384 3.74146 3.76124 3.76960 3.78328 3.79391 3.81855 3.82256 3.83040 3.83562 3.84021 3.84830 3.85938 3.86623 3.88308 3.88950 3.90468 3.91569 3.93345 3.95017 3.95432 3.97241 3.97928 3.98931 4.02201 4.04467 4.04920 4.07028 4.07369 4.08725 4.09945 4.11233 4.11348 4.12059 4.12927 4.14165 4.14959 4.15199 4.15885 4.17241 4.17567 4.18569 4.18937 4.19529 4.20917 4.21988 4.23032 4.23795 4.24414 4.25979 4.27056 4.28023 4.29350 4.32191 4.33212 4.34031 4.37986 4.38925 4.39154 4.43684 4.44760 4.45630 4.46488 4.47245 4.48421 4.49468 4.51774 4.53690 4.54523 4.55196 4.58190 4.59746 4.63062 4.63468 4.64065 4.68116 4.69393 4.70102 4.71005 4.75251 4.77576 4.79020 4.80130 4.81120 4.81687 4.83495 4.85875 4.87062 4.88565 4.88766 4.89820 4.90523 4.95829 4.96557 4.96909 4.99262 5.00149 5.02009 5.03827 5.04207 5.05828 5.06885 5.07239 5.07453 5.09181 5.10083 5.10631 5.12928 5.14174 5.17195 5.20685 5.25179 5.25647 5.26048 5.26845 5.32931 5.34401 5.39347 5.40656 5.41807 5.43070 5.45561 5.45691 5.46692 5.47847 5.52327 5.54141 5.56586 5.58052 5.59417 5.60281 5.60792 5.62140 5.66666 5.72003 5.75107 5.78920 5.82274 5.83093 5.84173 5.89029 6.00931 22.46163 22.56821 22.87299 23.05057 23.18949 23.32234 23.42515 23.43325 23.55099 23.56442 23.59664 1-A. 0.3089 1.6314 0.2639 1.6812 -67.1042 -63.7233 -64.9466 -1.2452 -0.9082 -0.4930 -1.8462 1.5347 0.3114 -1.2452 -0.9082 -0.4930 -52.3615 8.1767 2.0614 6.0814 1.0487 -1.5585 9.9660 3.3443 0.8298 0.4728 -2411.2350 -461.5554 -215.1755 10.6229 -7.9773 -4.7111 0.4753 -3.7818 -2.9715 -431.0007 -403.3278 -117.9477 -0.4833 -2.3177 -4.1297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-MOLSCI-D140-105 FOO 21-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-426.0873795 S2=0.194664 S2-1=0. S2A=0.014944 RMSD=8.404e-09 Dipole=0.1215118,0.6418403,0.1038255 Quadrupole=-1.3725806,1.1410304,0.2315502,-0.9257643,-0.6752276,-0.3665378 PG=C01 [X(C11H12)] 0 -0.611977 -0.062541 -0.100286 0 -1.078399 1.177393 -0.041059 0 -1.237636 -1.223413 -0.196228 0 -2.610437 1.219728 -0.138161 0 -0.493 2.100479 -0.039822 0 -2.558364 -1.371027 -0.079751 0 -3.317148 -0.08451 0.287787 0 -3.002254 2.057316 0.459536 0 -2.860318 1.453629 -1.191577 0 -3.111229 -2.315062 -0.129682 0 -3.452655 -0.088452 1.387178 0 -4.331904 -0.101556 -0.139661 0 1.597928 -0.009584 -0.004014 0 2.425175 -0.603897 -1.122311 0 2.411817 1.262081 0.117343 0 2.311546 -0.743772 1.110304 0 3.168877 -0.049727 0.074106 0 2.480126 -0.041054 -2.058769 0 2.385675 -1.690794 -1.240747 0 2.46933 1.907367 -0.764445 0 2.373586 1.792488 1.073611 0 2.266551 -0.302028 2.11011 0 2.267807 -1.836723 1.087887