导言

  • 硬件：个人电脑（i5-8300H，32G，1050TI），学校的超级计算机，研究室的工作站。
  • 资料来源：哔哩哔哩/YouTube，SegmentFault

应用方向偏物理学背景的数据分析，但是一切都是0基础开始的。Python基础入门我是通过在线学习进行的：https://vitu.ai/

在超级计算机上配置meep

设备：JAIST 超级计算机

因为要做一些FDTD/电磁学仿真，但是用个人PC又很蛋疼，所以就选择在超算上搭一个meep的仿真环境，这样会非常省时间。我所参考的是MEEP官方文档https://meep.readthedocs.io/en/latest/Installation/

miniconda 的安装

在自己的目录下建立一个python文件夹，学校超算已经预装了python3的环境，所以只要照着官方文档来安装就好了。

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wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh

下载miniconda的包，是python3版本的。然后

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bash miniconda.sh -b -p <desired_prefix>

注意这里的是要解压的目录，**要自己设定!**，这里我放到python下面的meep。
之后

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export PATH=<desired_prefix>/bin:$PATH

会报错

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export: command not found

难道我的SHELL有问题？？所以先查看SHELL信息

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echo $SHELL

返回

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/bin/tcsh

原来是tcsh不是bash！！怪不得报错。在这种情况下，直接回到本人账户目录下，手动添加path信息到.cshrc文件里就行了

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vim ~/.cshrc

但是我多次测试之后还是无法执行，可能是因为账户权限限制导致（另外学校超算的SHELL为什么是tcsh而不是bash啊orz），就只能手动用setenv命令执行了

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setenv PATH "<desired_prefix>/bin"
setenv PATH <desired_prefix>/bin:$PATH

之后就成功了，缺点是估计下次使用conda命令时要重新手动执行一下这个命令。然后创建一个名字为mp的环境，在里面安装meep。这里的mp可以是任意名字的

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conda create -n mp -c chogan -c conda-forge pymeep

然后就是漫长的安装过程了。安装好之后突然跳出这么一个错误：

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Exception('No compatible shell found!')

没有管，继续

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conda activate mp

结果报错了！提示用conda init来指定shell。
看来是SHELL的选择问题，只能手动来了，为了方便，我选择tcsh，所以输入

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conda init tcsh
exec /bin/tcsh -l

然后激活mp这个环境

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conda activate mp

没有报错，并且目录前显示（mp），说明激活成功！！之后就应该可以使用了，但是为了方便使用，直接装一个Jupyter比较好，这里我也是参考官方的文档https://jupyter.org/install

在这个miniconda的目录下执行：

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conda install -c conda-forge jupyterlab

之后就是漫长的安装与等待，有时会提示让升级conda的版本，这个是可以忽略的jupyterlab是jupyter notebook的下一代产品（替代品），因此我也就不安装jupyter notebook了。虽然也可以用pip命令来安装，但是要配置PATH太过复杂了所以就用conda命令了。在安装完之后，执行：

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jupyter lab

就会跳出一个浏览器窗口，在里面可以使用jupyter lab了。

但是，在使用时发现找不到包！！可是conda list是有包的！
于是

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conda search pymeep

返回

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Loading channels: done
No match found for: pymeep. Search: *pymeep*

PackagesNotFoundError: The following packages are not available from current cha                                                                      nnels:

  - pymeep

Current channels:

  - https://repo.anaconda.com/pkgs/main/linux-64
  - https://repo.anaconda.com/pkgs/main/noarch
  - https://repo.anaconda.com/pkgs/r/linux-64
  - https://repo.anaconda.com/pkgs/r/noarch

To search for alternate channels that may provide the conda package you're
looking for, navigate to

    https://anaconda.org

and use the search bar at the top of the page.

解决方法是配置一下conda，输入

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conda config --append channels conda-forge

这个时候

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python -c 'import meep'

就不会报错了，说明总体上是安装成功了，且能运行。但是可能会有其他问题，如

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AttributeError: module 'meep' has no attribute 'Vector3'

但是我用同样的方法在虚拟机上安装，跑同样的代码就没有出现这个问题。很可能是超算上python版本的问题。不过总体上这个安装方法是正确的，跑一些简单代码还是可以的。至于一些错误的解决方法之后会更新。

不过终究还是要用的，所以我尝试在工作站（DELL PowerEdge T620）上通过安装Linux for Windows 然后用上述方法进行安装，毕竟这个工作站的配置也不算低了，勉强能用。虽然因为不知名原因IEER1的问题一直解决不了（即使毫无大碍）。

关于WSL的安装与设置方法我是参考这里来弄的：https://zhuanlan.zhihu.com/p/61542198

开启Ubuntu之后先对vim进行美化，毕竟是要给老板展示装逼用的….具体的就不说了，代码如下：

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mkdir .vim
cd .vim
git clone https://github.com/tomasr/molokai.git
cp -rf molokai/colors/ ./colors
vim vimrc

打开vim之后添加如下代码，然后:wq退出

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colorscheme molokai

之后创建一个meep文件夹，然后安装miniconda，由于这里的shell是默认bash的，因此直接copy很酸爽。命令依次如下：

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mkdir meep
wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh
bash miniconda.sh -b -p miniconda   //这里我解压到miniconda文件夹里
export PATH=/root/meep/miniconda/bin:$PATH  //设置PATH变量

之后就是安装meep的步骤了，和上述方法也是完全一样的。命令依次如下：

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conda create -n mp -c chogan -c conda-forge pymeep //创建名为mp的虚拟环境以安装pymeep包
conda init bash  //配置shell
exec /bin/bash  //配置shell
conda activate mp //激活环境

之后我在该环境下安装jupyterlab

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conda install -c conda-forge jupyterlab

但是在打开jupyterlab的时候出现报错

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Running as root is not recommended. Use --allow-root to bypass.

解决方法是：

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jupyter notebook --generate-config --allow-root

然后vim生成的配置文件，之后

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#c.NotebookApp.allow_root = False  //去掉#，并修改成True即可解决root权限运行的问题

为了啊wsl当中合理使用不报错，最好是使用这个命令然后手动复制地址到浏览器！

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jupyter-notebook --no-browser

但是配置之后，meep还是无法正常使用orz…这里做一个统计，在超算，个人电脑的虚拟机上用上述方法安装，都是成功并且能跑一些简单代码的。而在工作站wsl上是不成功的…我放弃了…
但是！！！！在我重新创建了一个虚拟环境之后，所有指令又都能用了！！！一切又都正常了！！！！真是搞不懂啊！！！但好歹是成功了！！

ORCA的并行计算脚本

这个脚本是我基于JAIST官网的教程在Gaussian并行计算脚本的基础上改的

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#!/bin/csh
#PBS -l select=1:ncpus=128:mpiprocs=128
#PBS -j oe
#PBS -q SMALL
#PBS -N ORCA

cd $PBS_O_WORKDIR

source /etc/profile.d/modules.csh

module load openmpi/4.1.1/
setenv OMPI_ALLOW_RUN_AS_ROOT=1
setenv OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1

setenv PATH=/home/USER_ID/orca/orca/:$PATH                       
setenv LD_LIBRARY_PATH=/home/USER_ID/orca/orca/:$LD_LIBRARY_PATH

### Gaussian Scratch file is saved in current directory ### 
setenv ORCA_SCRDIR $PBS_O_WORKDIR

echo "-P-16"  > Default.Route

~/orca/orca/orca example.inp> example.out

rm -f ./Default.Route

注意USER_ID是用户目录的用户名，ORCA文件的输入与输出格式也要规范！ORCA的计算最好是32核-64核，但是每个核分的内存要大一点，最好3GB/Core！！

Gaussian中使用混合（赝势）基组的输入格式问题

这个问题在思想家公社中有详细说明过，原文链接：http://sobereva.com/60

但是，在实践当中会有一个容易出错的地方，就是“空格（=空一行）”在格式中的重要关系，在重金属离子配合物的计算体系下这可能会是重要问题！！以下用PBE0泛函混合赝势基组做演示，分子是一个含钆和银的有机配合物：

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%nprocshared=128
%mem=480GB
%chk=任务名称.chk
#p opt freq=raman cphf=rdfreq pbe1pbe/genecp scrf=(smd,solvent=water) em=gd3bj //cphf=rdfreq是指读取场的入射光，进而实现对在某波长的激发下的计算

SERS-Gd-opt

0 8 //体系电荷 自旋多重度
坐标部分

488nm 532nm //入射光波长

C H O              //定义元素与使用的基组
aug-cc-pvdz
****
Ag    0
S  3  1.00
  9.0884420000     -1.9808918797
  7.5407310000      2.7554513347
  2.7940050000      .22715408381
S  1  1.00
  1.4918135849      1.0000000000
S  1  1.00
  .63579159445      1.0000000000
S  1  1.00
  .10368414161      1.0000000000
S  1  1.00
  .37460004363E-01  1.0000000000
P  4  1.00
  4.4512400000     -.99352103771
  3.6752630000      1.0500525237
  1.2610620905      .64747532537
  .54212477498      .25621550723
P  1  1.00
  .20221617026      1.0000000000
P  1  1.00
  .0412             1.0000000000
D  4  1.00
  7.7956672292     -.17042912377E-01
  2.8926510238      .23446154803
  1.2474273203      .44765877533
  .49313817671      .39064954560
D  1  1.00
  .17285032603      1.0000000000
F  1  1.00
     1.39711           1.0
P  1  1.00
 0.91300000000E-01   1.0000000000
! D. Rappoport, F. Furche; J. Chem. Phys. 133, 134105 (2010).
****
GD    0
S  5  1.00
  70672.982000      0.13500000000E-03
  10580.420000      0.10060000000E-02
  2467.2196000      0.46050000000E-02
  710.30550000      0.13577000000E-01
  223.69340000      0.20915000000E-01
S  1  1.00
  42.884500000       1.0000000000
S  1  1.00
  30.595200000       1.0000000000
S  1  1.00
  15.792300000       1.0000000000
S  1  1.00
  3.9598000000       1.0000000000
S  1  1.00
  2.0077000000       1.0000000000
S  1  1.00
 0.74940000000       1.0000000000
S  1  1.00
 0.32410000000       1.0000000000
S  1  1.00
 0.57800000000E-01   1.0000000000
S  1  1.00
 0.23700000000E-01   1.0000000000
P  6  1.00
  1547.5176828     -0.27484377768E-03
  341.04355363     -0.22027518871E-02
  100.44808811     -0.74993330072E-02
  25.638724200     -0.75632911948E-01
  15.897630316      0.24448929000
  3.5643308647     -0.26400163004
P  3  1.00
  8.3793352896     -0.11016848999
  4.7567465018     -0.24310255997
  2.1155437701     -0.18589755998
P  1  1.00
  1.2378242468       1.0000000000
P  1  1.00
 0.57874986425       1.0000000000
P  1  1.00
 0.25295715243       1.0000000000
P  1  1.00
 0.78345762145E-01   1.0000000000
P  1  1.00
 0.28325755449E-01   1.0000000000
D  6  1.00
  406.09940000      0.65500000000E-03
  122.42050000      0.53410000000E-02
  46.367900000      0.22180000000E-01
  20.728900000      0.29630000000E-01
  7.9773000000      0.28827000000
  4.1175000000      0.44967800000
D  1  1.00
  2.0783000000       1.0000000000
D  1  1.00
 0.98880000000       1.0000000000
D  1  1.00
 0.33890000000       1.0000000000
D  1  1.00
 0.10370000000       1.0000000000
F  5  1.00
  128.70520000      0.39700000000E-02
  46.564700000      0.38735000000E-01
  20.888200000      0.13395800000
  9.5233000000      0.26283500000
  4.3476000000      0.35391100000
F  1  1.00
  1.9241000000       1.0000000000
F  1  1.00
 0.79260000000       1.0000000000
F  1  1.00
 0.28550000000       1.0000000000
G  1  1.00
 0.47570000000       1.0000000000
D  1  1.00                          //这部分是自己粘贴的弥散函数部分，从论文里找即可
0.31503485777E-01    1.0000000000  //并且不需要刻意在意插入地方，格式对齐即可
! Weigend, Gulde, Pollak (2012)
****
                                   //空格，用于分开基组和赝势部分
GD     0                           //定义第一个元素，随后是其赝势信息  
GD-ECP     5     28
h POTENTIAL
  1
2      1.00000000            0.00000000
s-h POTENTIAL
  1
2     24.60215100          637.20086900
p-h POTENTIAL
  1
2     16.88925000          261.68960100
d-h POTENTIAL
  1
2     13.64335800          106.85653300
f-h POTENTIAL
  1
2     24.12691700          -50.68359000
g-h POTENTIAL
  1
2     22.13188700          -27.57963000
AG     0                           //定义第二个元素和它的赝势信息
AG-ECP     3     28
f POTENTIAL
  2
2     14.22000000          -33.68992012
2      7.11000000           -5.53112021
s-f POTENTIAL
  4
2     13.13000000          255.13936452
2      6.51000000           36.86612154
2     14.22000000           33.68992012
2      7.11000000            5.53112021
p-f POTENTIAL
  4
2     11.74000000          182.18186871
2      6.20000000           30.35775148
2     14.22000000           33.68992012
2      7.11000000            5.53112021
d-f POTENTIAL
  4
2     10.21000000           73.71926087
2      4.38000000           12.50211712
2     14.22000000           33.68992012
2      7.11000000            5.53112021
! D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss; Theor. Chim. Acta 77, 123 (1990).

综上所述，不难看出常规正确格式可以总结为：

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计算信息（CPU核数，内存，输出路径）
计算指令（关键词）
【空格】
任务名字（可以随便起）
【空格】
体系电荷 自旋多重度
坐标部分
【空格】
元素1
基组1
****
元素2
基组2 //之后以此类推
【空格】
元素1
赝势1
元素2
赝势2
【空格】

也就是说，每个元素的赝势信息部分是不需要加空格（空行）的！不然会导致后来的赝势信息无法被读取，从而计算出错！！

超级计算机上使用MPI调用Gaussian做并行计算的脚本

学校超算是128核的双路CPU（64×2）节点。默认是分16核的，以及会给一个写好的32核的脚本。这里我展示一下单节点计算和多节点并行计算的CSH脚本，是自己调试的。

关于PBS设置，基本格式是：

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#PBS -l select=<节点数>:ncpus=<每节点核数>:mpiprocs=<每个节点进程数>

如果选择单个节点跑满128核并行计算，脚本是这样的：

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#!/bin/csh
#PBS -j oe -l select=1:ncpus=128:mpiprocs=64 //单节点，128核，并行的进程64
#PBS -N G16 //调用Gaussian

##################################################
### Job Script for SuperComputer               ###
### 16 Core , 64GB Mem Job for Gaussian16      ###
###                       2023-4-30 TEST       ###
##################################################
##
## To use multicore, don't forget to change Link0 option of setup file.
##


cd $PBS_O_WORKDIR //作业目录

mpirun -machinefile ${PBS_NODEFILE} -np 128 ./hello_mpi //执行

source /etc/profile.d/modules.csh

module load g16/c.01

### Gaussian Scratch file is saved in current directory ###
setenv GAUSS_SCRDIR $PBS_O_WORKDIR

echo "-P-16"  > Default.Route

g16 < 输入文件.gjf > 输出文件.out

rm -f ./Default.Route

如果是多个节点并行计算，比如单节点64核，直接2节点并行跑64核，脚本是这样的：

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#!/bin/csh
#PBS -j oe -l select=2:ncpus=64:mpiprocs=32 //2个节点，每个节点出64核，32进程/节点
#PBS -q 节点名 //该节点不支持单节点满载，最大支持64核
#PBS -N G16

##################################################
### Job Script for SuperComputer               ###
### 16 Core , 64GB Mem Job for Gaussian16      ###
###                       2023-4-30 TEST       ###
##################################################
##
## To use multicore, don't forget to change Link0 option of setup file.
##


cd $PBS_O_WORKDIR //作业目录

mpirun -machinefile ${PBS_NODEFILE} -np 64 ./hello_mpi //执行

source /etc/profile.d/modules.csh

module load g16/c.01

### Gaussian Scratch file is saved in current directory ###
setenv GAUSS_SCRDIR $PBS_O_WORKDIR

echo "-P-16"  > Default.Route

g16 < 输入文件 > 输出文件

rm -f ./Default.Route

基于我个人的测试，单节点128核+128进程，单节点128核+64进程，单节点32核+32进程，对于同一个隐式水环境中柠檬酸钠的结构优化+频率计算的问题，耗时如下：

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select=1:ncpus=128:mpiprocs=128 
 Job cpu time:       0 days 11 hours  5 minutes 37.9 seconds.
 Elapsed time:       0 days  0 hours  5 minutes 16.9 seconds.
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select=1:ncpus=128:mpiprocs=64 
Job cpu time:       0 days 10 hours 52 minutes  5.5 seconds.
Elapsed time:       0 days  0 hours  5 minutes 10.7 seconds.
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3
select=1:ncpus=32:mpiprocs=32
Job cpu time:       0 days  3 hours 46 minutes 39.0 seconds.
Elapsed time:       0 days  0 hours  7 minutes  6.1 seconds.

比较Elapsed time，可见最优设置是128核+64进程。实际运行当中128核时差不多40分钟，而32核时是52分钟左右，当体系更复杂一些，这样的耗时差距也会更大！

适用于def2-tzvpd基组的稀土元素的弥散函数

实际上就是所谓def2-tzvpd中的“d”，当然本文中的参考文献也放出了其他def2基组关于镧系元素的弥散函数，虽然通常的计算完全用不到就是了。另外原则是相似基组的弥散函数是可以“借用”的。

主要的D借用于论文Property-optimized Gaussian basis sets for lanthanides | The Journal of Chemical Physics | AIP Publishing

关于Eu，Yb和Lu的则借用于Error-Balanced Segmented Contracted Basis Sets of Double-ζ to Quadruple-ζ Valence Quality for the Lanthanides | Journal of Chemical Theory and Computation (acs.org)

具体如下

La

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
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46
47
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49
50
51
52
53
54
55
56
57
58
59
60
La    0
S  2  1.00
  5.0873990000     -0.44174952534
  4.2709780000      0.85812466843
S  1  1.00
  2.1823656045       1.0000000000
S  1  1.00
 0.48966533785       1.0000000000
S  1  1.00
 0.23301675348       1.0000000000
S  1  1.00
 0.55719523051E-01   1.0000000000
S  1  1.00
 0.22854708808E-01   1.0000000000
P  4  1.00
  6.0000000000     -0.11397960924E-01
  3.6808191615      0.14675038550
  2.3265462081     -0.35581819167
 0.64342629633      0.45834955229
P  1  1.00
 0.33584281962       1.0000000000
P  1  1.00
 0.16519051916       1.0000000000
P  1  1.00
 0.354E-01           1.0000000000
D  3  1.00
  1.2675288018     -0.17569274035
 0.89395340284      0.25139922933
 0.33095767339      0.44603267053
D  1  1.00
 0.13461377501       1.0000000000
D  1  1.00
 0.51441629839E-01   1.0000000000
F  1  1.00
     0.25683           1.0
P  1  1.00
 0.20573221543E-01   1.0000000000
! D. Rappoport, F. Furche; J. Chem. Phys. 133, 134105 (2010).
****

LA     0
LA-ECP     3     46
f POTENTIAL
  1
2      4.02860000          -36.01001600
s-f POTENTIAL
  3
2      3.30990000           91.93217700
2      1.65500000           -3.78876400
2      4.02860000           36.01001600
p-f POTENTIAL
  3
2      2.83680000           63.75948600
2      1.41840000           -0.64795800
2      4.02860000           36.01001600
d-f POTENTIAL
  3
2      2.02130000           36.11617300
2      1.01070000            0.21911400
2      4.02860000           36.01001600

Ce

1
2
3
4
5
6
7
8
9
10
11
12
13
14
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16
17
18
19
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101
Ce     0
S    5   1.00
  66920.681000               0.50000000000D-05
   7142.4190000              0.62000000000D-04
   1149.2279000              0.40800000000D-03
    626.04740000             0.80000000000D-04
    137.28130000             0.35590000000D-02
S    1   1.00
     36.643400000            1.0000000
S    1   1.00
     25.974200000            1.0000000
S    1   1.00
     11.885900000            1.0000000
S    1   1.00
      3.0284000000           1.0000000
S    1   1.00
      1.5664000000           1.0000000
S    1   1.00
      0.59370000000          1.0000000
S    1   1.00
      0.26300000000          1.0000000
S    1   1.00
      0.49000000000D-01      1.0000000
S    1   1.00
      0.20700000000D-01      1.0000000
P    3   1.00
      6.4369463859          -0.10809501000
      3.8798398182          -0.23803318999
      1.9048218166          -0.19736029000
P    6   1.00
   1540.6142012             -0.26957183646D-04
    327.03620501            -0.28472254334D-03
    109.60350154            -0.32344795159D-03
     21.538843756           -0.70680313025D-01
     13.193872708            0.24804039000
      3.0269443306          -0.25859425000
P    1   1.00
      1.3440027231           1.0000000
P    1   1.00
      0.75170989085          1.0000000
P    1   1.00
      0.33582028579          1.0000000
P    1   1.00
      0.13679455578          1.0000000
P    1   1.00
      0.34898392874D-01      1.0000000
D    6   1.00
    367.71570000             0.12000000000D-03
    109.87980000             0.99100000000D-03
     36.021100000            0.77780000000D-02
     14.763700000           -0.62958000000D-01
      7.3281000000           0.18034200000
      3.9441000000           0.43252900000
D    1   1.00
      2.0202000000           1.0000000
D    1   1.00
      0.96490000000          1.0000000
D    1   1.00
      0.32730000000          1.0000000
D    1   1.00
      0.10320000000          1.0000000
F    5   1.00
    123.48210000             0.15660000000D-02
     43.988100000            0.18101000000D-01
     19.451800000            0.76157000000D-01
      8.6013000000           0.19268300000
      3.8049000000           0.32433200000
F    1   1.00
      1.6176000000           1.0000000
F    1   1.00
      0.63640000000          1.0000000
F    1   1.00
      0.21640000000          1.0000000
G    1   1.00
      0.37110000000          1.0000000
D    1   1.00
      0.30749531882E-01      1.000000000
F    1   1.00
      0.61902973656E-01      1.000000000
****

CE     0
CE-ECP     5     28
h potential
  1
2      1.00000000             0.00000000
s-h potential
  1
2     20.13782900           580.08345700
p-h potential
  1
2     15.99848200           310.30283300
d-h potential
  1
2     14.97418700           167.81394400
f-h potential
  1
2     23.40245500           -49.39022900
g-h potential
  1
2     16.57055300           -21.33187900

Pr

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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25
26
27
28
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99
100
101
102
Pr    0
S  5  1.00
  66920.681000      0.80000000000E-05
  10906.625000      0.50000000000E-04
  2635.4147000      0.24300000000E-03
  713.90510000      0.87600000000E-03
  140.01390000      0.41760000000E-02
S  1  1.00
  38.128000000       1.0000000000
S  1  1.00
  26.985500000       1.0000000000
S  1  1.00
  12.495900000       1.0000000000
S  1  1.00
  3.1878000000       1.0000000000
S  1  1.00
  1.6451000000       1.0000000000
S  1  1.00
 0.61850000000       1.0000000000
S  1  1.00
 0.27310000000       1.0000000000
S  1  1.00
 0.50600000000E-01   1.0000000000
S  1  1.00
 0.21200000000E-01   1.0000000000
P  6  1.00
  1542.4277530     -0.39138546304E-04
  334.96907623     -0.39055170334E-03
  109.62343240     -0.89406456462E-03
  22.183078862     -0.70604726802E-01
  13.658163200      0.24747588569
  3.0331953705     -0.25776259936
P  3  1.00
  6.6047433884     -0.10834093438
  3.9695549710     -0.24027465924
  1.8876075409     -0.19718069819
P  1  1.00
  1.1574042008       1.0000000000
P  1  1.00
 0.70703662269       1.0000000000
P  1  1.00
 0.32376482703       1.0000000000
P  1  1.00
 0.13270288477       1.0000000000
P  1  1.00
 0.35682474433E-01   1.0000000000
D  6  1.00
  355.96150000      0.19300000000E-03
  107.14140000      0.15450000000E-02
  37.556200000      0.90040000000E-02
  15.085900000     -0.47296000000E-01
  7.3832000000      0.20233700000
  3.9795000000      0.43537400000
D  1  1.00
  2.0469000000       1.0000000000
D  1  1.00
 0.97940000000       1.0000000000
D  1  1.00
 0.32960000000       1.0000000000
D  1  1.00
 0.10260000000       1.0000000000
F  5  1.00
  124.50830000      0.18850000000E-02
  44.583700000      0.20949000000E-01
  19.873100000      0.85208000000E-01
  8.9102000000      0.20531200000
  3.9977000000      0.33340300000
F  1  1.00
  1.7285000000       1.0000000000
F  1  1.00
 0.69360000000       1.0000000000
F  1  1.00
 0.24180000000       1.0000000000
G  1  1.00
 0.40950000000       1.0000000000
D  1  1.00
 0.31740507796E-01   1.0000000000
F  1  1.00
 0.66067488225E-01   1.0000000000
! Weigend, Gulde, Pollak (2012)
****

PR     0
PR-ECP     5     28
h POTENTIAL
  1
2      1.00000000            0.00000000
s-h POTENTIAL
  1
2     20.76627800          577.57312200
p-h POTENTIAL
  1
2     16.07844800          295.78584600
d-h POTENTIAL
  1
2     14.70508900          150.86705500
f-h POTENTIAL
  1
2     23.37896900          -48.73676600
g-h POTENTIAL
  1
2     17.44713800          -22.32948800

Nd

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
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82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
Nd    0
S  5  1.00
  67945.590000      0.15000000000E-04
  9404.4083000      0.12500000000E-03
  2084.3177000      0.61000000000E-03
  586.98950000      0.17730000000E-02
  142.94060000      0.53920000000E-02
S  1  1.00
  39.672200000       1.0000000000
S  1  1.00
  28.087800000       1.0000000000
S  1  1.00
  13.056900000       1.0000000000
S  1  1.00
  3.3514000000       1.0000000000
S  1  1.00
  1.7247000000       1.0000000000
S  1  1.00
 0.64270000000       1.0000000000
S  1  1.00
 0.28280000000       1.0000000000
S  1  1.00
 0.51900000000E-01   1.0000000000
S  1  1.00
 0.21700000000E-01   1.0000000000
P  6  1.00
  1541.9152978     -0.71997456535E-04
  335.40289049     -0.58631673271E-03
  106.74203322     -0.17009914039E-02
  22.896710196     -0.72558322965E-01
  14.200399316      0.24695703002
  3.0867394424     -0.25921514998
P  3  1.00
  6.7103596337     -0.10881330998
  4.1550367670     -0.24076653997
  1.9929222501     -0.19049609000
P  1  1.00
  1.1874978721       1.0000000000
P  1  1.00
 0.65259339716       1.0000000000
P  1  1.00
 0.29362298053       1.0000000000
P  1  1.00
 0.11747692376       1.0000000000
P  1  1.00
 0.32216083150E-01   1.0000000000
D  6  1.00
  350.96120000      0.28200000000E-03
  105.96210000      0.22220000000E-02
  38.470400000      0.11016000000E-01
  15.482600000     -0.31804000000E-01
  7.4260000000      0.22399400000
  3.9996000000      0.43687400000
D  1  1.00
  2.0642000000       1.0000000000
D  1  1.00
 0.98980000000       1.0000000000
D  1  1.00
 0.33700000000       1.0000000000
D  1  1.00
 0.10510000000       1.0000000000
F  5  1.00
  126.08450000      0.21720000000E-02
  45.167900000      0.23585000000E-01
  20.170000000      0.94142000000E-01
  9.0999000000      0.21745600000
  4.1085000000      0.33961200000
F  1  1.00
  1.7914000000       1.0000000000
F  1  1.00
 0.72580000000       1.0000000000
F  1  1.00
 0.25620000000       1.0000000000
G  1  1.00
 0.43120000000       1.0000000000
D  1  1.00
 0.29867733254E-01   1.0000000000
! Weigend, Gulde, Pollak (2012)
****

ND     0
ND-ECP     5     28
h POTENTIAL
  1
2      1.00000000            0.00000000
s-h POTENTIAL
  1
2     21.35226700          574.37098000
p-h POTENTIAL
  1
2     16.11926500          280.94644000
d-h POTENTIAL
  1
2     14.49410300          138.67062700
f-h POTENTIAL
  1
2     23.18386000          -47.52266800
g-h POTENTIAL
  1
2     18.34417400          -23.34458700

Pm

1
2
3
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92
93
94
95
96
97
98
99
Pm     0
S    5   1.00
  69642.715000               0.29000000000D-04
  10512.976000               0.21700000000D-03
   2302.5578000              0.11360000000D-02
    604.17620000             0.36880000000D-02
    155.76230000             0.77630000000D-02
S    1   1.00
     43.085200000            1.0000000
S    1   1.00
     27.874400000            1.0000000
S    1   1.00
     13.739500000            1.0000000
S    1   1.00
      3.4869000000           1.0000000
S    1   1.00
      1.7860000000           1.0000000
S    1   1.00
      0.66590000000          1.0000000
S    1   1.00
      0.29190000000          1.0000000
S    1   1.00
      0.53000000000D-01      1.0000000
S    1   1.00
      0.22100000000D-01      1.0000000
P    3   1.00
      6.8237905134          -0.10890262000
      4.2307930831          -0.23718578999
      1.8619629957          -0.19281728001
P    6   1.00
   1541.8763965             -0.97813730374D-04
    336.04008962            -0.78060176940D-03
    106.56623043            -0.23069377088D-02
     23.811447991           -0.74414777977D-01
     14.908551039            0.24496395000
      3.1749164710          -0.26347889002
P    1   1.00
      0.97760378202          1.0000000
P    1   1.00
      0.48131299262          1.0000000
P    1   1.00
      0.22682633560          1.0000000
P    1   1.00
      0.83616938506D-01      1.0000000
P    1   1.00
      0.29345374972D-01      1.0000000
D    6   1.00
    341.80600000             0.43500000000D-03
    102.94180000             0.34200000000D-02
     38.223400000            0.14991000000D-01
     16.124600000           -0.11413000000D-01
      7.4243000000           0.24276300000
      4.0177000000           0.43130900000
D    1   1.00
      2.0884000000           1.0000000
D    1   1.00
      1.0041000000           1.0000000
D    1   1.00
      0.34370000000          1.0000000
D    1   1.00
      0.10720000000          1.0000000
F    5   1.00
    126.65160000             0.26100000000D-02
     45.667200000            0.27331000000D-01
     20.494900000            0.10293400000
      9.3103000000           0.22727400000
      4.2351000000           0.34313100000
F    1   1.00
      1.8604000000           1.0000000
F    1   1.00
      0.75850000000          1.0000000
F    1   1.00
      0.26920000000          1.0000000
G    1   1.00
      0.45190000000          1.0000000
D    1   1.00
     0.30015502011E-01       1.0000000000
****

PM     0
PM-ECP     5     28
h potential
  1
2      1.00000000             0.00000000
s-h potential
  1
2     21.94286500           575.39574900
p-h potential
  1
2     16.55516100           281.70451400
d-h potential
  1
2     13.96030800           123.52473700
f-h potential
  1
2     24.03354600           -50.74151100
g-h potential
  1
2     19.26024500           -24.37251000

Sm

1
2
3
4
5
6
7
8
9
10
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18
19
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84
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91
92
93
94
95
96
97
98
99
Sm     0
S    5   1.00
  70078.171000               0.97000000000D-04
  10598.384000               0.73000000000D-03
   2413.8660000              0.35230000000D-02
    677.40310000             0.10873000000D-01
    208.50730000             0.17824000000D-01
S    1   1.00
     39.366300000            1.0000000
S    1   1.00
     27.987500000            1.0000000
S    1   1.00
     14.342600000            1.0000000
S    1   1.00
      3.6128000000           1.0000000
S    1   1.00
      1.8452000000           1.0000000
S    1   1.00
      0.68750000000          1.0000000
S    1   1.00
      0.30010000000          1.0000000
S    1   1.00
      0.53900000000D-01      1.0000000
S    1   1.00
      0.22400000000D-01      1.0000000
P    3   1.00
      7.3871345024          -0.10977915000
      4.3824346508          -0.24311473001
      1.9204352599          -0.18652745001
P    6   1.00
   1545.8172951             -0.14093759837D-03
    358.33097527            -0.10497581620D-02
    105.41095006            -0.38047009161D-02
     24.323692819           -0.75758384975D-01
     15.330016786            0.24471562999
      3.2777030287          -0.25977821004
P    1   1.00
      1.0521152834           1.0000000
P    1   1.00
      0.50532320012          1.0000000
P    1   1.00
      0.22745219573          1.0000000
P    1   1.00
      0.76702408745D-01      1.0000000
P    1   1.00
      0.27281849214D-01      1.0000000
D    6   1.00
    398.01540000             0.43300000000D-03
    115.54660000             0.38520000000D-02
     41.893700000            0.17324000000D-01
     20.774300000            0.57430000000D-02
      7.5304000000           0.25998300000
      4.0454000000           0.43147800000
D    1   1.00
      2.1012000000           1.0000000
D    1   1.00
      1.0105000000           1.0000000
D    1   1.00
      0.34750000000          1.0000000
D    1   1.00
      0.10830000000          1.0000000
F    5   1.00
    127.18630000             0.30500000000D-02
     45.939600000            0.31145000000D-01
     20.623400000            0.11362400000
      9.3855000000           0.24012800000
      4.2790000000           0.34765200000
F    1   1.00
      1.8883000000           1.0000000
F    1   1.00
      0.77480000000          1.0000000
F    1   1.00
      0.27760000000          1.0000000
G    1   1.00
      0.46380000000          1.0000000
D    1   1.00
      0.30357087449E-01      1.0000000000
****

SM     0
SM-ECP     5     28
h potential
  1
2      1.00000000             0.00000000
s-h potential
  1
2     22.34447100           572.98533200
p-h potential
  1
2     16.69459000           272.35914500
d-h potential
  1
2     13.72770500           115.29390000
f-h potential
  1
2     24.05909200           -51.10839200
g-h potential
  1
2     20.19724900           -25.42188500

Eu，def2-TZV+def2-P(1g)=def2-TZVP

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
Eu     0
S    5   1.00
  70059.420000               0.97000000000D-04
  10776.235000               0.70700000000D-03
   2482.4901000              0.33620000000D-02
    702.15260000             0.10206000000D-01
    216.79260000             0.16597000000D-01
S    1   1.00
     41.495000000            1.0000000
S    1   1.00
     29.496900000            1.0000000
S    1   1.00
     15.030900000            1.0000000
S    1   1.00
      3.7772000000           1.0000000
S    1   1.00
      1.9219000000           1.0000000
S    1   1.00
      0.71310000000          1.0000000
S    1   1.00
      0.30970000000          1.0000000
S    1   1.00
      0.54900000000D-01      1.0000000
S    1   1.00
      0.22700000000D-01      1.0000000
P    3   1.00
      7.4940301111          -0.10983416002
      4.5438093966          -0.24311706000
      2.0144742222          -0.18613405999
P    6   1.00
   1545.4788969             -0.21477687577D-03
    348.79762213            -0.16803101931D-02
    105.52943529            -0.57348847854D-02
     25.617997454           -0.75899902959D-01
     15.784430330            0.24468326999
      3.3852871239          -0.26307923005
P    1   1.00
      1.1083886524           1.0000000
P    1   1.00
      0.51142648878          1.0000000
P    1   1.00
      0.22561415288          1.0000000
P    1   1.00
      0.76000181463D-01      1.0000000
P    1   1.00
      0.27117030486D-01      1.0000000
D    6   1.00
    389.08410000             0.53400000000D-03
    117.76020000             0.42580000000D-02
     44.986900000            0.17160000000D-01
     22.859900000            0.12427000000D-01
      7.8331000000           0.27041600000
      4.1134000000           0.44527200000
D    1   1.00
      2.0999000000           1.0000000
D    1   1.00
      1.0043000000           1.0000000
D    1   1.00
      0.34220000000          1.0000000
D    1   1.00
      0.10510000000          1.0000000
F    5   1.00
    128.23410000             0.34240000000D-02
     46.268500000            0.34313000000D-01
     20.736600000            0.12319400000
      9.4479000000           0.25182400000
      4.3149000000           0.35129200000
F    1   1.00
      1.9121000000           1.0000000
F    1   1.00
      0.78970000000          1.0000000
F    1   1.00
      0.28590000000          1.0000000
G    1   1.00
      0.47520000000          1.0000000
****

EU     0
EU-ECP     5     28
h potential
  1
2      1.00000000             0.00000000
s-h potential
  1
2     23.47138400           607.65933100
p-h potential
  1
2     16.77247900           264.38547600
d-h potential
  1
2     13.98134300           115.38137500
f-h potential
  1
2     23.96288800           -49.40079400
g-h potential
  1
2     21.23245800           -26.74827300

Gd

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
GD    0
S  5  1.00
  70672.982000      0.13500000000E-03
  10580.420000      0.10060000000E-02
  2467.2196000      0.46050000000E-02
  710.30550000      0.13577000000E-01
  223.69340000      0.20915000000E-01
S  1  1.00
  42.884500000       1.0000000000
S  1  1.00
  30.595200000       1.0000000000
S  1  1.00
  15.792300000       1.0000000000
S  1  1.00
  3.9598000000       1.0000000000
S  1  1.00
  2.0077000000       1.0000000000
S  1  1.00
 0.74940000000       1.0000000000
S  1  1.00
 0.32410000000       1.0000000000
S  1  1.00
 0.57800000000E-01   1.0000000000
S  1  1.00
 0.23700000000E-01   1.0000000000
P  6  1.00
  1547.5176828     -0.27484377768E-03
  341.04355363     -0.22027518871E-02
  100.44808811     -0.74993330072E-02
  25.638724200     -0.75632911948E-01
  15.897630316      0.24448929000
  3.5643308647     -0.26400163004
P  3  1.00
  8.3793352896     -0.11016848999
  4.7567465018     -0.24310255997
  2.1155437701     -0.18589755998
P  1  1.00
  1.2378242468       1.0000000000
P  1  1.00
 0.57874986425       1.0000000000
P  1  1.00
 0.25295715243       1.0000000000
P  1  1.00
 0.78345762145E-01   1.0000000000
P  1  1.00
 0.28325755449E-01   1.0000000000
D  6  1.00
  406.09940000      0.65500000000E-03
  122.42050000      0.53410000000E-02
  46.367900000      0.22180000000E-01
  20.728900000      0.29630000000E-01
  7.9773000000      0.28827000000
  4.1175000000      0.44967800000
D  1  1.00
  2.0783000000       1.0000000000
D  1  1.00
 0.98880000000       1.0000000000
D  1  1.00
 0.33890000000       1.0000000000
D  1  1.00
 0.10370000000       1.0000000000
F  5  1.00
  128.70520000      0.39700000000E-02
  46.564700000      0.38735000000E-01
  20.888200000      0.13395800000
  9.5233000000      0.26283500000
  4.3476000000      0.35391100000
F  1  1.00
  1.9241000000       1.0000000000
F  1  1.00
 0.79260000000       1.0000000000
F  1  1.00
 0.28550000000       1.0000000000
G  1  1.00
 0.47570000000       1.0000000000
D  1  1.00
 0.31503485777E-01    1.0000000000
! Weigend, Gulde, Pollak (2012)
****

GD     0
GD-ECP     5     28
h POTENTIAL
  1
2      1.00000000            0.00000000
s-h POTENTIAL
  1
2     24.60215100          637.20086900
p-h POTENTIAL
  1
2     16.88925000          261.68960100
d-h POTENTIAL
  1
2     13.64335800          106.85653300
f-h POTENTIAL
  1
2     24.12691700          -50.68359000
g-h POTENTIAL
  1
2     22.13188700          -27.57963000

Tb

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
Tb     0
S    5   1.00
  72672.982000               0.14500000000D-03
  10989.467000               0.10810000000D-02
   2527.1175000              0.50610000000D-02
    721.01020000             0.14727000000D-01
    226.91820000             0.22029000000D-01
S    1   1.00
     46.084600000            1.0000000
S    1   1.00
     30.515700000            1.0000000
S    1   1.00
     15.763200000            1.0000000
S    1   1.00
      4.0394000000           1.0000000
S    1   1.00
      2.0660000000           1.0000000
S    1   1.00
      0.74960000000          1.0000000
S    1   1.00
      0.32390000000          1.0000000
S    1   1.00
      0.56100000000D-01      1.0000000
S    1   1.00
      0.23100000000D-01      1.0000000
P    3   1.00
      8.9860567493          -0.11195705980
      4.9587485157          -0.24219364975
      2.0850168854          -0.18569740970
P    6   1.00
   1496.7406375             -0.35252193521D-03
    336.67224858            -0.27802936896D-02
     95.107797436           -0.97271998087D-02
     26.173983351           -0.75975213748D-01
     16.574198794            0.24438375027
      3.7589776432          -0.26379918982
P    1   1.00
      1.3118796539           1.0000000
P    1   1.00
      0.60093829090          1.0000000
P    1   1.00
      0.26272369944          1.0000000
P    1   1.00
      0.79998395175D-01      1.0000000
P    1   1.00
      0.29116323886D-01      1.0000000
D    6   1.00
    410.83070000             0.84900000000D-03
    123.83550000             0.69370000000D-02
     47.013100000            0.28533000000D-01
     20.298900000            0.50342000000D-01
      8.0138000000           0.30163300000
      4.0855000000           0.44817800000
D    1   1.00
      2.0516000000           1.0000000
D    1   1.00
      0.98380000000          1.0000000
D    1   1.00
      0.34200000000          1.0000000
D    1   1.00
      0.10580000000          1.0000000
F    5   1.00
    128.96660000             0.45880000000D-02
     46.786100000            0.43563000000D-01
     21.002100000            0.14488000000
      9.5773000000           0.27243000000
      4.3716000000           0.35365200000
F    1   1.00
      1.9343000000           1.0000000
F    1   1.00
      0.79600000000          1.0000000
F    1   1.00
      0.28660000000          1.0000000
G    1   1.00
      0.47760000000          1.0000000
D    1   1.00
      0.32095657330E-01      1.0000000000
****

TB     0
TB-ECP     5     28
h potential
  1
2      1.00000000             0.00000000
s-h potential
  1
2     24.95295600           668.59715500
p-h potential
  1
2     17.61089900           266.98047500
d-h potential
  1
2     12.97600900            97.50659600
f-h potential
  1
2     24.24886900           -52.17575700
g-h potential
  1
2     23.13067200           -28.69426800

Dy

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
Dy     0
S    5   1.00
  78529.743000               0.13800000000D-03
  11854.699000               0.10330000000D-02
   2719.9807000              0.48610000000D-02
    772.40360000             0.14340000000D-01
    242.03200000             0.21620000000D-01
S    1   1.00
     48.356200000            1.0000000
S    1   1.00
     31.880600000            1.0000000
S    1   1.00
     16.860900000            1.0000000
S    1   1.00
      4.2155000000           1.0000000
S    1   1.00
      2.1287000000           1.0000000
S    1   1.00
      0.78890000000          1.0000000
S    1   1.00
      0.33830000000          1.0000000
S    1   1.00
      0.58100000000D-01      1.0000000
S    1   1.00
      0.23800000000D-01      1.0000000
P    3   1.00
     11.024274121           -0.11776304007
      5.4163925954          -0.24421949997
      2.0677311442          -0.17947890999
P    6   1.00
   1358.7955712             -0.54124273749D-03
    314.30076974            -0.38199599919D-02
     96.833600236           -0.11659520370D-01
     26.794921343           -0.71362166970D-01
     16.402756832            0.24160993997
      3.7814596949          -0.26927863007
P    1   1.00
      1.5508876090           1.0000000
P    1   1.00
      0.70008700696          1.0000000
P    1   1.00
      0.30001063837          1.0000000
P    1   1.00
      0.93510529355D-01      1.0000000
P    1   1.00
      0.32387494996D-01      1.0000000
D    6   1.00
    409.80320000             0.10460000000D-02
    123.71040000             0.84480000000D-02
     47.097600000            0.33945000000D-01
     20.120200000            0.63313000000D-01
      8.1571000000           0.31054200000
      4.1474000000           0.44327600000
D    1   1.00
      2.0825000000           1.0000000
D    1   1.00
      0.99980000000          1.0000000
D    1   1.00
      0.32020000000          1.0000000
D    1   1.00
      0.91300000000D-01      1.0000000
F    5   1.00
    129.62740000             0.52520000000D-02
     47.172700000            0.48490000000D-01
     21.158600000            0.15475200000
      9.6381000000           0.28117000000
      4.3953000000           0.35382800000
F    1   1.00
      1.9426000000           1.0000000
F    1   1.00
      0.79800000000          1.0000000
F    1   1.00
      0.28660000000          1.0000000
G    1   1.00
      0.47820000000          1.0000000
D    1   1.00
      0.28029080440E-01      1.0000000000
****

DY     0
DY-ECP     5     28
h potential
  1
2      1.00000000             0.00000000
s-h potential
  1
2     26.42958600           705.67122100
p-h potential
  1
2     17.31703400           254.86698900
d-h potential
  1
2     12.91359900            95.04518700
f-h potential
  1
2     24.90787800           -54.57409300
g-h potential
  1
2     24.14875300           -29.82827700

Ho

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
Ho     0
S    5   1.00
  86373.955000               0.78000000000D-04
  13014.200000               0.58800000000D-03
   2974.2417000              0.28010000000D-02
    840.77100000             0.83640000000D-02
    258.12230000             0.13419000000D-01
S    1   1.00
     49.764800000            1.0000000
S    1   1.00
     35.546300000            1.0000000
S    1   1.00
     18.129000000            1.0000000
S    1   1.00
      4.4456000000           1.0000000
S    1   1.00
      2.2170000000           1.0000000
S    1   1.00
      0.83290000000          1.0000000
S    1   1.00
      0.35440000000          1.0000000
S    1   1.00
      0.59700000000D-01      1.0000000
S    1   1.00
      0.24400000000D-01      1.0000000
P    3   1.00
     11.734112679           -0.12903589462
      5.7259586736          -0.22875008481
      2.1474251528          -0.17724151732
P    6   1.00
   1332.9863082             -0.69886752830D-03
    314.40687931            -0.47443415377D-02
     97.911719435           -0.14164711110D-01
     27.909961603           -0.67658927355D-01
     16.545097311            0.23908917082
      3.9331568107          -0.28419452937
P    1   1.00
      1.9836134634           1.0000000
P    1   1.00
      0.84599263880          1.0000000
P    1   1.00
      0.35904662823          1.0000000
P    1   1.00
      0.12780582053          1.0000000
P    1   1.00
      0.38623978525D-01      1.0000000
D    6   1.00
    454.44040000             0.10650000000D-02
    137.41230000             0.87540000000D-02
     52.693600000            0.35896000000D-01
     22.603700000            0.76848000000D-01
      8.7808000000           0.29227300000
      4.3752000000           0.45709200000
D    1   1.00
      2.1022000000           1.0000000
D    1   1.00
      0.90730000000          1.0000000
D    1   1.00
      0.31720000000          1.0000000
D    1   1.00
      0.97500000000D-01      1.0000000
F    5   1.00
    136.46780000             0.52300000000D-02
     49.569200000            0.48449000000D-01
     22.247100000            0.15620800000
     10.135900000            0.28238400000
      4.6186000000           0.35388100000
F    1   1.00
      2.0375000000           1.0000000
F    1   1.00
      0.83430000000          1.0000000
F    1   1.00
      0.29790000000          1.0000000
G    1   1.00
      0.49850000000          1.0000000
D    1   1.00
      0.31023339823E-01      1.0000000000
****

HO     0
HO-ECP     5     28
h potential
  1
2      1.00000000             0.00000000
s-h potential
  1
2     28.39725700           755.70313600
p-h potential
  1
2     17.43863300           253.55199800
d-h potential
  1
2     12.43421200            89.63567700
f-h potential
  1
2     25.38701000           -55.48203600
g-h potential
  1
2     25.18850100           -30.99112500

Er

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
Er     0
S    5   1.00
  89904.835000               0.63000000000D-04
  13532.874000               0.47300000000D-03
   3087.3042000              0.22540000000D-02
    870.18760000             0.67060000000D-02
    263.42620000             0.10882000000D-01
S    1   1.00
     52.414100000            1.0000000
S    1   1.00
     37.438700000            1.0000000
S    1   1.00
     18.930000000            1.0000000
S    1   1.00
      4.6293000000           1.0000000
S    1   1.00
      2.3028000000           1.0000000
S    1   1.00
      0.86460000000          1.0000000
S    1   1.00
      0.36610000000          1.0000000
S    1   1.00
      0.60500000000D-01      1.0000000
S    1   1.00
      0.24700000000D-01      1.0000000
P    3   1.00
     11.957197000           -0.14606300000
      6.1128678000          -0.21361997000
      2.3709039000          -0.17725088000
P    6   1.00
   1313.7192000             -0.85085703000D-03
    317.62634000            -0.56332121000D-02
    100.72062000            -0.15928060000D-01
     31.085412000           -0.56267936000D-01
     16.701242000            0.23405579000
      4.4544611000          -0.30821909000
P    1   1.00
      2.6407536000           1.0000000
P    1   1.00
      1.0370364000           1.0000000
P    1   1.00
      0.44469224000          1.0000000
P    1   1.00
      0.17406437000          1.0000000
P    1   1.00
      0.68583626885D-01      1.0000000
P    1   1.00
      0.26118405217D-01      1.0000000
D    6   1.00
    456.00080000             0.14180000000D-02
    138.15230000             0.11586000000D-01
     53.204400000            0.46849000000D-01
     22.681500000            0.10408300000
      8.9971000000           0.28843400000
      4.4298000000           0.44983300000
D    1   1.00
      2.1154000000           1.0000000
D    1   1.00
      0.90920000000          1.0000000
D    1   1.00
      0.31100000000          1.0000000
D    1   1.00
      0.93300000000D-01      1.0000000
F    5   1.00
    137.95750000             0.52180000000D-02
     49.673200000            0.48047000000D-01
     22.275400000            0.16363400000
     10.212300000            0.28948300000
      4.6589000000           0.35374200000
F    1   1.00
      2.0551000000           1.0000000
F    1   1.00
      0.84060000000          1.0000000
F    1   1.00
      0.29960000000          1.0000000
G    1   1.00
      0.50180000000          1.0000000
D    1   1.00
      0.28080132221E-01      1.0000000000
****

ER     0
ER-ECP     5     28
h potential
  1
2      1.00000000             0.00000000
s-h potential
  1
2     29.79859200           800.95287600
p-h potential
  1
2     18.11423700           262.01986900
d-h potential
  1
2     11.36958700            80.17055200
f-h potential
  1
2     21.82123300           -42.33628500
g-h potential
  1
2     26.25073500           -32.18527800

Tm

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83
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86
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92
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94
95
96
97
98
99
100
101
Tm     0
S    5   1.00
  91965.741000               0.56000000000D-04
  13821.718000               0.42000000000D-03
   3143.9393000              0.20100000000D-02
    882.03480000             0.59310000000D-02
    261.83820000             0.96710000000D-02
S    1   1.00
     55.310800000            1.0000000
S    1   1.00
     39.507700000            1.0000000
S    1   1.00
     19.625100000            1.0000000
S    1   1.00
      4.8195000000           1.0000000
S    1   1.00
      2.3954000000           1.0000000
S    1   1.00
      0.89260000000          1.0000000
S    1   1.00
      0.37650000000          1.0000000
S    1   1.00
      0.61500000000D-01      1.0000000
S    1   1.00
      0.25000000000D-01      1.0000000
P    3   1.00
     11.991772000           -0.15251673000
      9.8698236000          -0.20311556000
      2.0053929000          -0.19621836000
P    6   1.00
   1416.2116000             -0.95591407000D-03
    364.66774000            -0.55852573000D-02
    124.32162000            -0.16181718000D-01
     42.452195000           -0.36559868000D-01
     14.730545000            0.23712942000
      5.4481245000          -0.30572341000
P    1   1.00
      3.5694494000           1.0000000
P    1   1.00
      1.3379669000           1.0000000
P    1   1.00
      0.57929408000          1.0000000
P    1   1.00
      0.23696110000          1.0000000
P    1   1.00
      0.76512597103D-01      1.0000000
P    1   1.00
      0.28346699677D-01      1.0000000
D    6   1.00
    462.75630000             0.15900000000D-02
    140.26880000             0.12892000000D-01
     54.038900000            0.51416000000D-01
     22.993700000            0.11270300000
      9.1744000000           0.29479100000
      4.4985000000           0.44636800000
D    1   1.00
      2.1434000000           1.0000000
D    1   1.00
      0.91950000000          1.0000000
D    1   1.00
      0.31310000000          1.0000000
D    1   1.00
      0.93400000000D-01      1.0000000
F    5   1.00
    139.45920000             0.59800000000D-02
     50.468800000            0.53736000000D-01
     22.646900000            0.17238700000
     10.346700000            0.29555200000
      4.7136000000           0.35243800000
F    1   1.00
      2.0773000000           1.0000000
F    1   1.00
      0.84900000000          1.0000000
F    1   1.00
      0.30230000000          1.0000000
G    1   1.00
      0.50660000000          1.0000000
D    1   1.00
      0.29727812674E-01      1.0000000000
****

TM     0
TM-ECP     5     28
h potential
  1
2      1.00000000             0.00000000
s-h potential
  1
2     31.14412200           845.51074300
p-h potential
  1
2     18.09235300           258.58523900
d-h potential
  1
2     11.46915900            80.72905900
f-h potential
  1
2     23.60554400           -48.70126600
g-h potential
  1
2     27.32978100           -33.39549600

Yb，def2-TZV+def2-P(1g)=def2-TZVP

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99
Yb     0
S    5   1.00
  91972.903000               0.51000000000D-04
  13787.371000               0.38600000000D-03
   3123.6135000              0.18440000000D-02
    871.47540000             0.53560000000D-02
    250.46300000             0.88590000000D-02
S    1   1.00
     58.282700000            1.0000000
S    1   1.00
     41.630500000            1.0000000
S    1   1.00
     20.216400000            1.0000000
S    1   1.00
      4.9972000000           1.0000000
S    1   1.00
      2.4822000000           1.0000000
S    1   1.00
      0.91790000000          1.0000000
S    1   1.00
      0.38530000000          1.0000000
S    1   1.00
      0.61400000000D-01      1.0000000
S    1   1.00
      0.25000000000D-01      1.0000000
P    3   1.00
     12.274108000           -0.15252141000
     10.695631000           -0.20243492000
      2.0359782000          -0.19621046000
P    6   1.00
   1497.5567000             -0.10182934000D-02
    375.04101000            -0.60919401000D-02
    128.69727000            -0.17077693000D-01
     45.270759000           -0.35655508000D-01
     14.906971000            0.23732226000
      5.6450858000          -0.30559689000
P    1   1.00
      3.6752106000           1.0000000
P    1   1.00
      1.3296961000           1.0000000
P    1   1.00
      0.55338966000          1.0000000
P    1   1.00
      0.22382350000          1.0000000
P    1   1.00
      0.68350467650D-01      1.0000000
P    1   1.00
      0.25355670803D-01      1.0000000
D    6   1.00
    469.76060000             0.19840000000D-02
    142.61280000             0.16013000000D-01
     55.126700000            0.63153000000D-01
     23.441500000            0.13780000000
      9.4951000000           0.28549800000
      4.5792000000           0.43830900000
D    1   1.00
      2.1646000000           1.0000000
D    1   1.00
      0.92380000000          1.0000000
D    1   1.00
      0.31070000000          1.0000000
D    1   1.00
      0.91400000000D-01      1.0000000
F    5   1.00
    142.02930000             0.59570000000D-02
     51.086200000            0.53180000000D-01
     22.874100000            0.17807600000
     10.502500000            0.30060000000
      4.7872000000           0.35034200000
F    1   1.00
      2.1088000000           1.0000000
F    1   1.00
      0.86090000000          1.0000000
F    1   1.00
      0.30600000000          1.0000000
G    1   1.00
      0.51330000000          1.0000000
****

YB     0
YB-ECP     5     28
h potential
  1
2      1.00000000             0.00000000
s-h potential
  1
2     32.42448400           891.01377700
p-h potential
  1
2     18.65623200           264.03695300
d-h potential
  1
2     10.49022200            73.92391900
f-h potential
  1
2     20.77418300           -39.59217300
g-h potential
  1
2     28.43102800           -34.63863800

Lu，def2-TZV+def2-P(1g)=def2-TZVP

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Lu     0
S    5   1.00
  95169.767000               0.22000000000D-04
  15488.403000               0.14500000000D-03
   3776.2335000              0.65100000000D-03
   1079.0501000              0.20380000000D-02
    268.95380000             0.51270000000D-02
S    1   1.00
     63.467900000            1.0000000
S    1   1.00
     45.133200000            1.0000000
S    1   1.00
     21.456800000            1.0000000
S    1   1.00
      5.3483000000           1.0000000
S    1   1.00
      2.6778000000           1.0000000
S    1   1.00
      1.0287000000           1.0000000
S    1   1.00
      0.44080000000          1.0000000
S    1   1.00
      0.79100000000D-01      1.0000000
S    1   1.00
      0.31300000000D-01      1.0000000
P    3   1.00
     12.333733920           -0.15313031066
     11.080331415           -0.20300664852
      2.0341747228          -0.19458361263
P    6   1.00
   1500.5317313             -0.10192569555D-02
    382.39748937            -0.59476212135D-02
    132.99969628            -0.16265160929D-01
     46.110032419           -0.35623845839D-01
     15.583529011            0.23709171074
      5.7856677022          -0.30670977844
P    1   1.00
      3.7823361008           1.0000000
P    1   1.00
      1.3682592248           1.0000000
P    1   1.00
      0.57288205601          1.0000000
P    1   1.00
      0.22793165135          1.0000000
P    1   1.00
      0.81403917986D-01      1.0000000
P    1   1.00
      0.29091071778D-01      1.0000000
D    6   1.00
    484.52750000             0.22860000000D-02
    146.66550000             0.18629000000D-01
     56.377900000            0.74088000000D-01
     23.671100000            0.16155400000
      9.4401000000           0.30809100000
      4.3712000000           0.44833400000
D    1   1.00
      1.9580000000           1.0000000
D    1   1.00
      0.72720000000          1.0000000
D    1   1.00
      0.24600000000          1.0000000
D    1   1.00
      0.74400000000D-01      1.0000000
F    5   1.00
    175.15590000             0.41020000000D-02
     62.890900000            0.39086000000D-01
     28.362400000            0.14704400000
     13.247800000            0.27109200000
      6.1440000000           0.34566500000
F    1   1.00
      2.7623000000           1.0000000
F    1   1.00
      1.1574000000           1.0000000
F    1   1.00
      0.42440000000          1.0000000
G    1   1.00
      0.70090000000          1.0000000
****

LU     0
LU-ECP     5     28
h potential
  1
2      1.00000000             0.00000000
s-h potential
  1
2     35.16209700           989.99558400
p-h potential
  1
2     19.46440200           278.86565200
d-h potential
  1
2     10.00686500            71.00917800
f-h potential
  1
2     23.51793200           -47.40589000
g-h potential
  1
2     29.41223800           -35.55714600

另外关于CCDC数据库中的晶体数据，我最近遇到了使用数字编号搜不到之前下载的结构数据。问了一下搞晶体的同学说要用审核之后的6位字母编号才能搜索到orz