0 3
N 1.93430400 -0.00005200 0.00000000
N -1.93412300 -0.00003500 0.00000000
N 0.00000700 -1.93177000 0.00000000
N 0.00000200 1.93179200 0.00000000
N 2.37139600 -2.37331000 0.00000000
N 2.37138400 2.37325000 0.00000000
N -2.37131000 -2.37330900 0.00000000
N -2.37125100 2.37326800 0.00000000
C 2.74318500 -1.11088200 0.00000000
C 2.74312700 1.11081800 0.00000000
C -2.74285300 -1.11100300 0.00000000
C -2.74279600 1.11098700 0.00000000
C 1.10826300 -2.74171900 0.00000000
...
将优化好的结构保存,用revDSD-PBEP86-D3计算单点能。
%nprocshared=48
%mem=32GB
%chk=FePc-CO.chk
#p DSDPBEP86/def2TZVP EmpiricalDispersion=GD3bj IOp(3/125=0079905785,3/78=0429604296,3/76=0310006900,3/74=1004) IOp(3/174=0437700,3/175=-1,3/176=0,3/177=-1,3/178=5500000)
结构图