FCH
txt
Generated by Multiwfn
SP UB3LYP 6-31G(d)
Number of atoms I 6
Charge I 0
Multiplicity I 1
Number of electrons I 16
Number of alpha electrons I 8
Number of beta electrons I 8
Number of basis functions I 48
Number of independent functions I 48
Atomic numbers I N= 6
6 1 1 6 1 1
Nuclear charges R N= 6
6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00
1.00000000E+00
Current cartesian coordinates R N= 18
0.00000000E+00 -1.26440725E+00 0.00000000E+00 1.74190048E+00 -2.34125762E+00
0.00000000E+00 -1.74190048E+00 -2.34125762E+00 0.00000000E+00 0.00000000E+00
1.23032435E+00 0.00000000E+00 -1.74204134E+00 2.30727646E+00 0.00000000E+00
1.74204134E+00 2.30727646E+00 0.00000000E+00
Translation vectors R N= 0
Number of contracted shells I 24
Number of primitive shells I 44
Highest angular momentum I 2
Largest degree of contraction I 5
Shell types I N= 24
0 0 0 1 1 -2
0 0 1 0 0 1
0 0 0 1 1 -2
0 0 1 0 0 1
Number of primitives per shell I N= 24
5 1 1 3 1 1
3 1 1 3 1 1
5 1 1 3 1 1
3 1 1 3 1 1
Shell to atom map I N= 24
1 1 1 1 1 1
2 2 2 3 3 3
4 4 4 4 4 4
5 5 5 6 6 6
Primitive exponents R N= 44
1.23840169E+03 1.86290050E+02 4.22511763E+01 1.16765579E+01 3.59305065E+00
4.02451474E-01 1.30901827E-01 9.46809706E+00 2.01035451E+00 5.47710047E-01
1.52686138E-01 8.00000000E-01 1.30107010E+01 1.96225720E+00 4.44537960E-01
......
Contraction coefficients R N= 44
5.51736505E-03 4.10888286E-02 1.82253821E-01 4.68284594E-01 4.45758173E-01
1.00000000E+00 1.00000000E+00 5.68883320E-02 3.12940593E-01 7.60650165E-01
1.00000000E+00 1.00000000E+00 3.34854848E-02 2.34721871E-01 8.13770285E-01
......
Coordinates of each shell R N= 72
0.00000000E+00 -1.26440725E+00 0.00000000E+00 0.00000000E+00 -1.26440725E+00
0.00000000E+00 0.00000000E+00 -1.26440725E+00 0.00000000E+00 0.00000000E+00
-1.26440725E+00 0.00000000E+00 0.00000000E+00 -1.26440725E+00 0.00000000E+00
......
Virial Ratio R 2.005866370000000E+00
Total Energy R -7.797799270000000E+01
Num ILSW I 1
ILSW I N= 1
1
Alpha Orbital Energies R N= 48
-1.12341061E+01 -1.12323805E+01 -1.02500678E+00 -7.81996430E-01 -6.42520300E-01
-5.90941200E-01 -5.03355010E-01 -3.79987900E-01 1.68019500E-01 2.06074570E-01
2.31568490E-01 2.40790830E-01 3.04487300E-01 4.87762490E-01 5.63280690E-01
......
Beta Orbital Energies R N= 48
-1.12341061E+01 -1.12323805E+01 -1.02500678E+00 -7.81996430E-01 -6.42520300E-01
-5.90941200E-01 -5.03355010E-01 -3.79987900E-01 1.68019500E-01 2.06074570E-01
2.31568490E-01 2.40790830E-01 3.04487300E-01 4.87762490E-01 5.63280690E-01
......
Alpha MO coefficients R N= 2304
-6.97078011E-01 -2.29766444E-02 1.12880246E-02 1.55083573E-11 1.25250914E-03
1.52744925E-09 -7.76250642E-11 -6.15685404E-04 -1.12872822E-09 8.17808877E-04
-8.26020130E-10 -1.38579601E-09 1.77038017E-04 7.48875882E-11 1.45829973E-03
......
Beta MO coefficients R N= 2304
-6.97078011E-01 -2.29766444E-02 1.12880246E-02 1.55083573E-11 1.25250914E-03
1.52744925E-09 -7.76250642E-11 -6.15685404E-04 -1.12872822E-09 8.17808877E-04
-8.26020130E-10 -1.38579601E-09 1.77038017E-04 7.48875882E-11 1.45829973E-03
......
Total SCF Density R N= 1176
2.09067418E+00 -1.73985653E-01 4.74521598E-01 -1.28903276E-01 1.51431374E-01
5.44404867E-02 -7.41863014E-10 2.30133357E-09 1.12094079E-08 3.74756572E-01
-1.14923138E-02 2.33310722E-02 -2.90530897E-02 -1.01814566E-08 4.13498859E-01
......
Spin SCF Density R N= 1176
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
......格式说明
Fortran 的格式描述符说明
| 格式符 | 含义 | 说明 |
|---|---|---|
A40 | 读取 40 个字符的字符串 | 对应标签（如 Primitive exponents） |
3X | 跳过 3 个字符 | 通常是空格或分隔符 |
A1 | 读取 1 个字符的字符串 | 对应数据类型标识（R、I、C、L） |
5X | 跳过 5 个字符 | 通常是空格或分隔符 |
I12 | 读取 12 位整数 | 对应数据个数（如 18） |
第 1 行：
Generated by Multiwfn- 标题，是任意的。
第 2 行：
SP UB3LYP 6-31G(d)- 任务类型、方法、基组，格式是
A10,A30,A30。看 第11列 是 R、U 还是 RO 就能判断波函数类型。
- 任务类型、方法、基组，格式是
数据格式说明: 每一类数组型数据前面都有一行标签，读取格式都是
A40,3X,A1,5X,I12。- R: 实数型数据
- I: 整型数据
- C：字符型数据
- L：逻辑型数据
如果出现
N=则表示下一行开始就是这个属性的数据，例如:Current cartesian coordinates R N= 18，表示下面还有 18 个数据。同时注意每一行最多有 6 个数据。
txt
Number of atoms I 6
Charge I 0
Multiplicity I 1
Number of electrons I 16
Number of alpha electrons I 8
Number of beta electrons I 8
Number of basis functions I 48
Number of independent functions I 48
Atomic numbers I N= 6
Nuclear charges R N= 6
Current cartesian coordinates R N= 18
Translation vectors R N= 0
Number of contracted shells I 24
Number of primitive shells I 44
Highest angular momentum I 2
Largest degree of contraction I 5
Shell types I N= 24
Number of primitives per shell I N= 24
Shell to atom map I N= 24
Primitive exponents R N= 44
Contraction coefficients R N= 44
Coordinates of each shell R N= 72
Virial Ratio R 2.005866370000000E+00
Total Energy R -7.797799270000000E+01
Num ILSW I 1
ILSW I N= 1
Alpha Orbital Energies R N= 48
Beta Orbital Energies R N= 48
Alpha MO coefficients R N= 2304
Beta MO coefficients R N= 2304
Total SCF Density R N= 1176
Spin SCF Density R N= 1176Shell types
每个壳层的类型
- 0=s, 1=p, -1=sp, 2=6d, -2=5d, 3=10f, -3=7f, 4=15g, -4=9g
Number of primitives per shell
每一壳层内的基函数的收缩度
说明
每个壳层里笛卡尔型基函数的类型是按如下顺序排列
- S,X,Y,Z, XX,YY,ZZ,XY,XZ,YZ, XXX,YYY,ZZZ,XYY,XXY,XXZ,XZZ,YZZ,YYZ,XYZ
g 函数的顺序为
- ZZZZ,YZZZ,YYZZ,YYYZ,YYYY,XZZZ,XYZZ,XYYZ,XYYY,XXZZ,XXYZ,XXYY,XXXZ,XXXY,XXXX
Coordinates of each shell Coordinates of each shell 可由 Shell to atom map（壳层所属原子） 和 Current cartesian coordinates（每个原子xyz坐标） 推出。
Total SCF Density（SCF密度矩阵）
由于是对称的，只记录了下三角部分（含对角元），顺序是(1,1)(2,1)(2,2)(3,1)(3,2)(3,3)(4,1)...