$molecule -1 1 C -3.9680724949 1.1739174404 -0.2931586848 C -2.8681865734 0.5625843526 -0.9011958132 C -2.0966622582 -0.3751834142 -0.2004250515 C -2.4471250152 -0.6993720653 1.1190822006 C -3.5378762747 -0.0786986767 1.7346366258 C -4.3016738852 0.8608231229 1.0296466057 C -0.8497199704 -0.9743273548 -0.8304333779 O -0.3053451018 -1.9402891749 -0.2184026434 O -0.4218348285 -0.4401142974 -1.8941575415 O 2.2140374123 0.5549814082 -1.8334625569 O 3.9270207243 -1.3420221009 -0.8747070754 O 2.6165499823 2.1464021615 0.3886867826 O 1.9241850009 -3.3083467685 -0.9402254553 O -0.1907520667 2.2543909124 -1.6148673611 O -0.2459984019 1.9184032673 1.0947679910 O 0.8241159276 -0.5904671348 2.0019321200 O 3.5781601341 -0.1850242782 1.6353379254 H 2.4094872325 1.5929900733 -0.4077518603 H 1.7754287121 2.2283083233 0.8692195241 H -0.3844839459 1.3119135072 -1.8535756546 H 1.3858455690 0.0288311553 -1.8849079691 H 2.9230892762 -0.1069385922 -1.6080098697 H 2.6543892752 -0.4474212805 1.8582580492 H 3.2970206481 -2.0977089593 -0.9133895968 H 3.8923977140 -1.0205977060 0.0611578912 H -1.8355396437 -1.4142924254 1.6590818398 H -3.7873337418 -0.3218781982 2.7653108359 H -5.1478417469 1.3482171619 1.5098892092 H -4.5540259159 1.9050759968 -0.8457231877 H -2.5863338909 0.8181366425 -1.9173724096 H 1.9829003846 -3.8644809220 -0.1501089039 H 1.0995927033 -2.7677960963 -0.8008276527 H 0.5176955989 -1.1965645190 1.2946202196 H 3.4526785971 0.7265987875 1.2861051813 H 0.5219129791 0.2910423474 1.6929096632 H -1.1561102696 1.7104755949 1.3591489683 H -0.2882089806 2.0742529981 0.1114868380 H 0.7611981437 2.3345538559 -1.8005372791 $end $rem EXCHANGE b3lyp CIS_N_ROOTS 50 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