$molecule 0 1 C 2.8061019887 -0.7740215446 0.6871502178 C 2.2336329220 0.4308664563 0.2470072874 C 3.0504472224 1.4326427613 -0.3009862922 C 4.4263261366 1.2326202614 -0.4067231723 C 4.9941587486 0.0298226252 0.0309967482 C 4.1831931019 -0.9717643619 0.5762540240 C 0.7703610543 0.6787123204 0.3380743198 O 0.0851338225 -0.3125127689 0.9026744785 O 0.2483194363 1.7154930022 -0.0734714063 O -2.5025870554 -0.2113174793 1.0018040400 O -3.1237783108 0.0869622850 -1.5504272464 O -2.1813614101 2.6600862149 -0.8131570543 O -1.3191063846 -1.6275200773 -2.6493591483 O -0.4354037669 -2.8414100873 -0.3897122432 O -3.5055156866 2.2597746724 1.5762134829 O -2.6226392190 -2.9345450782 1.2987306979 H -0.9238910364 -0.1393817031 0.9414289517 H -1.3003258305 2.3168690566 -0.5155806492 H -2.0066181698 3.5014606142 -1.2599293196 H -2.8033460464 -0.1681970724 0.0387697508 H -2.8999781887 0.5952675222 1.4160966613 H -4.4689527665 2.3212041865 1.4992604976 H -3.1370319568 2.5915476679 0.7235639372 H -2.5003876153 -0.4979714959 -2.0537064862 H -2.8152644041 1.0074794976 -1.6582467024 H -1.6437611817 -2.2773483986 -3.2890208528 H -0.9920721852 -2.1461893408 -1.8641181521 H -1.2097310035 -3.0387234087 0.1903812560 H -0.0014586860 -2.0885869278 0.0506238189 H 2.5911464402 2.3566639053 -0.6373805972 H 5.0557346308 2.0104774065 -0.8308681316 H 6.0666520049 -0.1268089266 -0.0539052183 H 4.6224633937 -1.9066919063 0.9135910243 H 2.1766308697 -1.5488952972 1.1117648564 H -2.7280551819 -1.9558771904 1.3641970819 H -2.5179115689 -3.2651718445 2.2023485276 $end $rem EXCHANGE b3lyp CIS_N_ROOTS 20 CISTR_PRINT true cis_singlets true cis_triplets false BASIS 6-311++G** RPA TRUE SOLVENT_METHOD PCM PCM_PRINT 1 GUI 2 $end $pcm Theory CPCM $end $solvent Dielectric 78.39 ! Water $end