1&GLOBAL 2 PROJECT O2-UKS-NMR-6 3 PRINT_LEVEL LOW 4 RUN_TYPE LINEAR_RESPONSE 5&END GLOBAL 6&FORCE_EVAL 7 &DFT 8 UNRESTRICTED_KOHN_SHAM T 9 MULTIPLICITY 3 10 BASIS_SET_FILE_NAME GTH_BASIS_SETS 11 POTENTIAL_FILE_NAME GTH_POTENTIALS 12 &MGRID 13 CUTOFF 100 14 &END MGRID 15 &SCF 16 SCF_GUESS ATOMIC 17 MAX_SCF 10 18 &END SCF 19 &XC 20 &XC_FUNCTIONAL BLYP 21 &END XC_FUNCTIONAL 22 &END XC 23 &END DFT 24 &PROPERTIES 25 &LINRES 26 &LOCALIZE 27 &END 28 MAX_ITER 10 29 PRECONDITIONER FULL_S_INVERSE 30 &NMR 31 &END 32 &END 33 &END 34 &SUBSYS 35 &CELL 36 ABC 4.0 4.0 4.0 37 &END CELL 38 &COORD 39 O 0.000000 0.000000 0.608000 40 O 0.000000 0.000000 -0.608000 41 &END COORD 42 &KIND O 43 BASIS_SET DZVP-GTH 44 POTENTIAL GTH-BLYP-q6 45 &END KIND 46 &END SUBSYS 47&END FORCE_EVAL 48