*xyz 0 1
C 1.13760711 -0.70355285 0.00000000
C 1.13760711 0.70355285 0.00000000
C -1.13760711 0.70355285 0.00000000
C -1.13760711 -0.70355285 0.00000000
H 2.07929766 -1.26175629 0.00000000
H 2.07929766 1.26175629 0.00000000
H -2.07929766 1.26175629 0.00000000
H -2.07929766 -1.26175629 0.00000000
N 0.00000000 -1.42346190 0.00000000
N 0.00000000 1.42346190 0.00000000
*
输出文件的警告部分及时间分配部分,是因为迭代没有收敛吗?
-- The Coupled-Cluster iterations have NOT converged ---
Warning: Unable to find asked property in file 'cvs1.property.txt'