test

%%{init: {'themeVariables': {'tableWidth': '500px'}}}%%
classDiagram
  class SystemInfo {
    系统净电荷: 0
    系统多重度: 1
    原子数: 12
    基函数数: 102
    分子轨道数: 102
  }

graph LR
    subgraph "基本系统信息"
        direction TB
        A["系统净电荷: 0"]
        B["系统多重度: 1"]
        C["原子数: 12"]
        D["基函数数: 102"]
        E["分子轨道数: 102"]
    end

classDiagram
  class SystemInfo {
    +净电荷: 0
    +多重度: 1
    +原子数: 12
    +基函数数: 102
    +分子轨道数: 102
  }

xychart-beta
    title "SCF Energy Convergence"
    x-axis [1, 11, 21, 31, 41, 51, 61, 71, 81, 91, 101, 111, 121, 131, 141, 151, 161, 171, 181, 191]
    y-axis "Electronic Energy (in Hartree)" -80000 --> -79000
    line-color rgb[0, 0, 1]
    line [-79954.77353114, -79597.92053126, -79292.49785494, -79556.68455024, -79571.98823007, -79391.82640924, -79482.01319541, -79635.10823056, -79531.89856444, -79239.24777504, -79572.33902971, -79413.89309701, -79497.07641569, -79567.12789880, -79548.31903146, -79541.87815807, -79590.39560664, -79277.99852209, -79433.17173964, -79331.91951312, -79385.21791721]