get_properties_notebook.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "6ace26e4",
   "metadata": {},
   "source": [
    "# Imports"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "9c6f66f2",
   "metadata": {},
   "source": [
    "Brittany C. Haas and Melissa A. Hardy's jupyter notebook for automated collection of molecular descriptors and post-processing (i.e., Boltzmann average, min/max values, etc.)."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b21f83e3",
   "metadata": {},
   "source": [
    "**NOTE: Make sure to use the get_properties_environment file to set your conda environment.**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "07fca42e",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:43:45.071852Z",
     "start_time": "2024-02-09T18:43:43.915401Z"
    },
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "D3 import failed\n"
     ]
    }
   ],
   "source": [
    "import os,re,sys,pickle,datetime,time,random,itertools,glob\n",
    "import warnings\n",
    "warnings.filterwarnings(\"ignore\")\n",
    "import openpyxl\n",
    "import pandas as pd\n",
    "from rdkit import Chem\n",
    "import get_properties_functions as gp"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b467cdad",
   "metadata": {},
   "source": [
    "# Atom Inputs Dataframe"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "433f0c25",
   "metadata": {},
   "source": [
    "Portions of this section were adapted from code written Jordan P. Liles."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "4fc9b0c7",
   "metadata": {},
   "source": [
    "## Generate dataframe with atom numbers"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "dae2c643",
   "metadata": {},
   "source": [
    "### Use command line to prepare files"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "954d16f0",
   "metadata": {},
   "source": [
    "To create files: navigate to folder that contains all the log files you wish to analyze.\n",
    "\n",
    "    module load openbabel\n",
    "    obabel *.log -osdf -m  \n",
    "    ls *.log > log_ids.txt\n",
    "    cat *.sdf >> molecules.sdf\n",
    "\n",
    "You will use the log_ids.txt and molecules.sdf files in the rest of 2.1."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "510730a1",
   "metadata": {},
   "source": [
    "### Define SMARTS substructure\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "3d590665",
   "metadata": {},
   "source": [
    "Recommended to draw the common substructure (with general atoms) in Chemdraw and copy as SMILES (this will generate a SMARTS string)\n",
    "\n",
    "More information about SMARTS and available characters here: https://www.daylight.com/dayhtml/doc/theory/theory.smarts.html\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "d355af9a",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:43:48.513213Z",
     "start_time": "2024-02-09T18:43:48.504827Z"
    },
    "run_control": {
     "marked": true
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   "outputs": [],
   "source": [
    "#this is the common smarts substructure for the molecules you will analyze\n",
    "#you have to explicitly draw hydrogens into the SMARTS structure if you want to collect properties for hydrogen atoms\n",
    "substructure = Chem.MolFromSmarts('[*]C(O[H])=O')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0c57ae30",
   "metadata": {},
   "source": [
    "### Generate preliminary dataframe"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "832b46f4",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:43:50.068999Z",
     "start_time": "2024-02-09T18:43:50.026113Z"
    },
    "run_control": {
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   "outputs": [
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       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>Ac2_conf-6</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>Ac2_conf-7</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>Ac3_conf-1-retry-1</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>18</td>\n",
       "      <td>17</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>Ac4_conf-1</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>12</td>\n",
       "      <td>11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>Ac4_conf-2</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>12</td>\n",
       "      <td>11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>Ac4_conf-3</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>12</td>\n",
       "      <td>11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>Ac4_conf-4</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>12</td>\n",
       "      <td>11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>Ac5_conf-1</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>12</td>\n",
       "      <td>24</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>Ac5_conf-2</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>12</td>\n",
       "      <td>24</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>Ac5_conf-3</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>12</td>\n",
       "      <td>24</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "              log_name  0  1   2   3   4\n",
       "0          Ac1_clust-1  3  2   1  13  12\n",
       "1         Ac1_clust-10  3  2   1  13  12\n",
       "2         Ac1_clust-11  3  2   1  13  12\n",
       "3         Ac1_clust-12  3  2   1  13  12\n",
       "4         Ac1_clust-13  3  2   1  13  12\n",
       "5         Ac1_clust-14  3  2   1  13  12\n",
       "6         Ac1_clust-15  3  2   1  13  12\n",
       "7         Ac1_clust-16  3  2   1  13  12\n",
       "8         Ac1_clust-17  3  2   1  13  12\n",
       "9         Ac1_clust-18  3  2   1  13  12\n",
       "10        Ac1_clust-19  3  2   1  13  12\n",
       "11         Ac1_clust-2  3  2   1  13  12\n",
       "12        Ac1_clust-20  3  2   1  13  12\n",
       "13        Ac1_clust-21  3  2   1  13  12\n",
       "14        Ac1_clust-22  3  2   1  13  12\n",
       "15        Ac1_clust-23  3  2   1  13  12\n",
       "16        Ac1_clust-24  3  2   1  13  12\n",
       "17        Ac1_clust-25  3  2   1  13  12\n",
       "18        Ac1_clust-26  3  2   1  13  12\n",
       "19        Ac1_clust-27  3  2   1  13  12\n",
       "20        Ac1_clust-28  3  2   1  13  12\n",
       "21        Ac1_clust-29  3  2   1  13  12\n",
       "22         Ac1_clust-3  3  2   1  13  12\n",
       "23        Ac1_clust-30  3  2   1  13  12\n",
       "24        Ac1_clust-31  3  2   1  13  12\n",
       "25        Ac1_clust-32  3  2   1  13  12\n",
       "26        Ac1_clust-33  3  2   1  13  12\n",
       "27        Ac1_clust-34  3  2   1  13  12\n",
       "28        Ac1_clust-35  3  2   1  13  12\n",
       "29        Ac1_clust-36  3  2   1  13  12\n",
       "30        Ac1_clust-37  3  2   1  13  12\n",
       "31        Ac1_clust-38  3  2   1  13  12\n",
       "32        Ac1_clust-39  3  2   1  13  12\n",
       "33         Ac1_clust-4  3  2   1  13  12\n",
       "34        Ac1_clust-40  3  2   1  13  12\n",
       "35        Ac1_clust-41  3  2   1  13  12\n",
       "36        Ac1_clust-42  3  2   1  13  12\n",
       "37        Ac1_clust-43  3  2   1  13  12\n",
       "38        Ac1_clust-44  3  2   1  13  12\n",
       "39        Ac1_clust-45  3  2   1  13  12\n",
       "40         Ac1_clust-5  3  2   1  13  12\n",
       "41         Ac1_clust-6  3  2   1  13  12\n",
       "42         Ac1_clust-7  3  2   1  13  12\n",
       "43         Ac1_clust-8  3  2   1  13  12\n",
       "44         Ac1_clust-9  3  2   1  13  12\n",
       "45          Ac2_conf-1  3  2   1  13  12\n",
       "46          Ac2_conf-2  3  2   1  13  12\n",
       "47          Ac2_conf-3  3  2   1  13  12\n",
       "48          Ac2_conf-4  3  2   1  13  12\n",
       "49          Ac2_conf-5  3  2   1  13  12\n",
       "50          Ac2_conf-6  3  2   1  13  12\n",
       "51          Ac2_conf-7  3  2   1  13  12\n",
       "52  Ac3_conf-1-retry-1  3  2   1  18  17\n",
       "53          Ac4_conf-1  3  2   1  12  11\n",
       "54          Ac4_conf-2  3  2   1  12  11\n",
       "55          Ac4_conf-3  3  2   1  12  11\n",
       "56          Ac4_conf-4  3  2   1  12  11\n",
       "57          Ac5_conf-1  3  2  12  24   1\n",
       "58          Ac5_conf-2  3  2  12  24   1\n",
       "59          Ac5_conf-3  3  2  12  24   1"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "#generate a list of molecules using RDkit\n",
    "all_compounds = Chem.SDMolSupplier('molecules.sdf', removeHs=False) \n",
    "#molecules.sdf is generated with the instructions above\n",
    "#it is a single sdf that contains the structures/atom numbers etc. for every molecule you will analyze\n",
    "\n",
    "#uses RDKit to search for the substructure in each compound you will analyze\n",
    "atoms = []\n",
    "for molecule in all_compounds:\n",
    "    if molecule is not None:\n",
    "        submatch = molecule.GetSubstructMatches(substructure) #find substructure\n",
    "        matchlist = list([item for sublist in submatch for item in sublist]) #list of zero-indexed atom numbers\n",
    "        match_idx = [x+1 for x in matchlist] #this line changes from 0-indexed to 1-indexed (for Gaussian)\n",
    "        atoms.append(match_idx) #append 1-indexed list to atoms (a list of lists)\n",
    "        \n",
    "#this loop extracts log names from log_ids and splits them to the desired format\n",
    "filenames = open(\"log_ids.txt\", \"r\") #generate this with instruction above\n",
    "#it is a text file that contains the file name for every molecule you will analyze\n",
    "list_of_filenames = [(line.strip()).split() for line in filenames] #list of the file names (each of which includes all conformers)\n",
    "list_of_files = []\n",
    "for filename in list_of_filenames:\n",
    "    file = filename[0].split(\".\")\n",
    "    list_of_files.append(file[0])\n",
    "filenames.close()\n",
    "\n",
    "#put the atom numbers for the substructure for each log file into a dataframe\n",
    "prelim_df = pd.DataFrame(atoms) \n",
    "index=list_of_files\n",
    "prelim_df.insert(0,column='log_name',value=list_of_files)\n",
    "display(prelim_df)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "3f04d55f",
   "metadata": {},
   "source": [
    "### Define column headers using GaussView"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "9e5e92e3",
   "metadata": {},
   "source": [
    "Using the preliminary dataframe displayed above, open one of your files and check the atom numbers. \n",
    "\n",
    "Assign labels to each column using the cell below. You will call these column headers when you select your properties. \n",
    "\n",
    "**User input required:**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "781af96b",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:43:52.666081Z",
     "start_time": "2024-02-09T18:43:52.657756Z"
    }
   },
   "outputs": [],
   "source": [
    "atom_labels = {'log_name': 'log_name',\n",
    "                0: 'C4',\n",
    "                1: 'C1', \n",
    "                2: 'O3',\n",
    "                3: 'H5',\n",
    "                4: 'O2'}"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b89b1b7e",
   "metadata": {},
   "source": [
    "### Generate labeled dataframe"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "967d1c9d",
   "metadata": {},
   "source": [
    "**NOTE: it is very important you assign these correctly otherwise the properties you collect will be for the wrong atoms and not produce meaningful correlations.** \n",
    "\n",
    "We recommend checking the numbering/headers for at least two different compounds. \n",
    "\n",
    "Numbering for different conformers of the same compounds will likely be the same (but may not be for some symmetrical groups)."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "c4d8730a",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:43:54.656360Z",
     "start_time": "2024-02-09T18:43:54.632113Z"
    },
    "scrolled": false
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>log_name</th>\n",
       "      <th>C4</th>\n",
       "      <th>C1</th>\n",
       "      <th>O3</th>\n",
       "      <th>H5</th>\n",
       "      <th>O2</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Ac1_clust-1</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Ac1_clust-10</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Ac1_clust-11</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Ac1_clust-12</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Ac1_clust-13</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>Ac1_clust-14</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>Ac1_clust-15</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>Ac1_clust-16</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>Ac1_clust-17</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>Ac1_clust-18</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>Ac1_clust-19</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>Ac1_clust-2</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>Ac1_clust-20</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>Ac1_clust-21</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>Ac1_clust-22</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>Ac1_clust-23</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>Ac1_clust-24</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>Ac1_clust-25</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>Ac1_clust-26</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>Ac1_clust-27</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>Ac1_clust-28</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>Ac1_clust-29</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>Ac1_clust-3</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>Ac1_clust-30</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>Ac1_clust-31</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>Ac1_clust-32</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>Ac1_clust-33</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>Ac1_clust-34</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>Ac1_clust-35</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>Ac1_clust-36</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>Ac1_clust-37</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>Ac1_clust-38</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>Ac1_clust-39</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>Ac1_clust-4</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>Ac1_clust-40</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>Ac1_clust-41</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>Ac1_clust-42</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>Ac1_clust-43</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>Ac1_clust-44</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>Ac1_clust-45</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>Ac1_clust-5</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>Ac1_clust-6</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>Ac1_clust-7</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>Ac1_clust-8</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>Ac1_clust-9</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>Ac2_conf-1</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>Ac2_conf-2</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>Ac2_conf-3</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>Ac2_conf-4</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>Ac2_conf-5</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>Ac2_conf-6</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>Ac2_conf-7</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>Ac3_conf-1-retry-1</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>18</td>\n",
       "      <td>17</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>Ac4_conf-1</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>12</td>\n",
       "      <td>11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>Ac4_conf-2</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>12</td>\n",
       "      <td>11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>Ac4_conf-3</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>12</td>\n",
       "      <td>11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>Ac4_conf-4</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>12</td>\n",
       "      <td>11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>Ac5_conf-1</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>12</td>\n",
       "      <td>24</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>Ac5_conf-2</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>12</td>\n",
       "      <td>24</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>Ac5_conf-3</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>12</td>\n",
       "      <td>24</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "              log_name  C4  C1  O3  H5  O2\n",
       "0          Ac1_clust-1   3   2   1  13  12\n",
       "1         Ac1_clust-10   3   2   1  13  12\n",
       "2         Ac1_clust-11   3   2   1  13  12\n",
       "3         Ac1_clust-12   3   2   1  13  12\n",
       "4         Ac1_clust-13   3   2   1  13  12\n",
       "5         Ac1_clust-14   3   2   1  13  12\n",
       "6         Ac1_clust-15   3   2   1  13  12\n",
       "7         Ac1_clust-16   3   2   1  13  12\n",
       "8         Ac1_clust-17   3   2   1  13  12\n",
       "9         Ac1_clust-18   3   2   1  13  12\n",
       "10        Ac1_clust-19   3   2   1  13  12\n",
       "11         Ac1_clust-2   3   2   1  13  12\n",
       "12        Ac1_clust-20   3   2   1  13  12\n",
       "13        Ac1_clust-21   3   2   1  13  12\n",
       "14        Ac1_clust-22   3   2   1  13  12\n",
       "15        Ac1_clust-23   3   2   1  13  12\n",
       "16        Ac1_clust-24   3   2   1  13  12\n",
       "17        Ac1_clust-25   3   2   1  13  12\n",
       "18        Ac1_clust-26   3   2   1  13  12\n",
       "19        Ac1_clust-27   3   2   1  13  12\n",
       "20        Ac1_clust-28   3   2   1  13  12\n",
       "21        Ac1_clust-29   3   2   1  13  12\n",
       "22         Ac1_clust-3   3   2   1  13  12\n",
       "23        Ac1_clust-30   3   2   1  13  12\n",
       "24        Ac1_clust-31   3   2   1  13  12\n",
       "25        Ac1_clust-32   3   2   1  13  12\n",
       "26        Ac1_clust-33   3   2   1  13  12\n",
       "27        Ac1_clust-34   3   2   1  13  12\n",
       "28        Ac1_clust-35   3   2   1  13  12\n",
       "29        Ac1_clust-36   3   2   1  13  12\n",
       "30        Ac1_clust-37   3   2   1  13  12\n",
       "31        Ac1_clust-38   3   2   1  13  12\n",
       "32        Ac1_clust-39   3   2   1  13  12\n",
       "33         Ac1_clust-4   3   2   1  13  12\n",
       "34        Ac1_clust-40   3   2   1  13  12\n",
       "35        Ac1_clust-41   3   2   1  13  12\n",
       "36        Ac1_clust-42   3   2   1  13  12\n",
       "37        Ac1_clust-43   3   2   1  13  12\n",
       "38        Ac1_clust-44   3   2   1  13  12\n",
       "39        Ac1_clust-45   3   2   1  13  12\n",
       "40         Ac1_clust-5   3   2   1  13  12\n",
       "41         Ac1_clust-6   3   2   1  13  12\n",
       "42         Ac1_clust-7   3   2   1  13  12\n",
       "43         Ac1_clust-8   3   2   1  13  12\n",
       "44         Ac1_clust-9   3   2   1  13  12\n",
       "45          Ac2_conf-1   3   2   1  13  12\n",
       "46          Ac2_conf-2   3   2   1  13  12\n",
       "47          Ac2_conf-3   3   2   1  13  12\n",
       "48          Ac2_conf-4   3   2   1  13  12\n",
       "49          Ac2_conf-5   3   2   1  13  12\n",
       "50          Ac2_conf-6   3   2   1  13  12\n",
       "51          Ac2_conf-7   3   2   1  13  12\n",
       "52  Ac3_conf-1-retry-1   3   2   1  18  17\n",
       "53          Ac4_conf-1   3   2   1  12  11\n",
       "54          Ac4_conf-2   3   2   1  12  11\n",
       "55          Ac4_conf-3   3   2   1  12  11\n",
       "56          Ac4_conf-4   3   2   1  12  11\n",
       "57          Ac5_conf-1   3   2  12  24   1\n",
       "58          Ac5_conf-2   3   2  12  24   1\n",
       "59          Ac5_conf-3   3   2  12  24   1"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "#rename columns using the user input above\n",
    "atom_map_df = prelim_df.rename(columns=atom_labels)\n",
    "display(atom_map_df)\n",
    "\n",
    "#you can use this to clean up the table if you have more atoms in your substructure than you want to collect descriptors for\n",
    "#atom_map_df = atom_map_df.drop(columns= ['C4', 'C1']) \n",
    "#display(atom_map_df.head())\n",
    "\n",
    "df = atom_map_df #df is what properties will be appended to, this creates a copy so that you have the original preserved "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "f175ea46",
   "metadata": {},
   "source": [
    "### Save atom map to Excel (if desired)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "4d63b886",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:43:59.200042Z",
     "start_time": "2024-02-09T18:43:59.151837Z"
    }
   },
   "outputs": [],
   "source": [
    "writer = pd.ExcelWriter('Ac1_to_Ac5_sample_atom_map.xlsx')\n",
    "atom_map_df.to_excel(writer)\n",
    "writer.save()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0d4ee4fb",
   "metadata": {},
   "source": [
    "## Import a manually-generated atom mapping dataframe"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "04b0b000",
   "metadata": {},
   "source": [
    "If you need to manually generate the atom mapping dataframe, check out the atom_map_sample.xlsx to make sure you have the desired format. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "f208cacd",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:39:44.046466Z",
     "start_time": "2024-02-09T18:39:44.021722Z"
    }
   },
   "outputs": [],
   "source": [
    "atom_map_df = pd.read_excel('Ac1_to_Ac5_sample_atom_map.xlsx','Sheet1',index_col=0,header=0,engine='openpyxl')\n",
    "display(atom_map_df.head())"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "34481000",
   "metadata": {},
   "source": [
    "# Define Properties to Collect"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "34eb120b",
   "metadata": {},
   "source": [
    "## Available property functions and how to call them: "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "653fef6d",
   "metadata": {
    "ExecuteTime": {
     "start_time": "2024-02-09T18:43:09.629Z"
    },
    "run_control": {
     "marked": false
    },
    "scrolled": true
   },
   "outputs": [],
   "source": [
    "#this box has functions to choose from\n",
    "df = atom_map_df\n",
    "\n",
    "#---------------GoodVibes Engergies---------------\n",
    "#uses the GoodVibes 2021 Branch (Jupyter Notebook Compatible)\n",
    "#calculates the quasi harmonic corrected G(T) and single point corrected G(T) as well as other thermodynamic properties\n",
    "#inputs: dataframe, temperature\n",
    "df = gp.get_goodvibes_e(df, 298.15)\n",
    "\n",
    "#---------------Frontier Orbitals-----------------\n",
    "#E(HOMO), E(LUMO), mu(chemical potential or negative of molecular electronegativity), eta(hardness/softness), omega(electrophilicity index)\n",
    "df = gp.get_frontierorbs(df)\n",
    "\n",
    "#---------------Polarizability--------------------\n",
    "#Exact polarizability\n",
    "df = gp.get_polarizability(df)\n",
    "\n",
    "#---------------Dipole----------------------------\n",
    "#Total dipole moment magnitude in Debye\n",
    "df = gp.get_dipole(df)\n",
    "\n",
    "#---------------Volume----------------------------\n",
    "#Molar volume\n",
    "#requires the Gaussian keyword = \"volume\" in the .com file\n",
    "df = gp.get_volume(df)\n",
    "\n",
    "#---------------SASA------------------------------\n",
    "#Uses morfeus to calculat sovlent accessible surface area and the volume under the SASA\n",
    "df = gp.get_SASA(df)\n",
    "\n",
    "#---------------NBO-------------------------------\n",
    "#natural charge from NBO\n",
    "#requires the Gaussian keyword = \"pop=nbo7\" in the .com file\n",
    "nbo_list = [\"C1\", \"O2\", \"O3\", \"C4\"]\n",
    "df = gp.get_nbo(df, nbo_list) \n",
    "\n",
    "#---------------NMR-------------------------------\n",
    "#isotropic NMR shift\n",
    "#requires the Gaussian keyword = \"nmr=giao\" in the .com file\n",
    "nmr_list = [\"C1\", \"C4\", \"H5\"]\n",
    "df = gp.get_nmr(df, nmr_list) \n",
    "\n",
    "#---------------Distance--------------------------\n",
    "#distance between 2 atoms\n",
    "dist_list_of_lists = [[\"O2\", \"C1\"], [\"O3\", \"H5\"], [\"C4\", \"C1\"]]\n",
    "df = gp.get_distance(df, dist_list_of_lists) \n",
    "\n",
    "#---------------Angle-----------------------------\n",
    "#angle between 3 atoms\n",
    "angle_list_of_lists = [[\"O3\", \"C1\", \"O2\"], [\"C4\", \"C1\", \"O3\"]]\n",
    "df = gp.get_angles(df, angle_list_of_lists) \n",
    "\n",
    "#---------------Dihedral--------------------------\n",
    "#dihedral angle between 4 atoms\n",
    "dihedral_list_of_lists = [[\"O2\", \"C1\", \"O3\", \"H5\"], [\"C4\", \"C1\", \"O3\", \"H5\"]]\n",
    "df = gp.get_dihedral(df, dihedral_list_of_lists) \n",
    "\n",
    "#---------------Vbur Scan-------------------------\n",
    "#uses morfeus to calculate the buried volume at a series of radii (including hydrogens)\n",
    "#inputs: dataframe, list of atoms, start_radius, end_radius, and step_size\n",
    "#if you only want a single radius, put the same value for start_radius and end_radius (keep step_size > 0)\n",
    "vbur_list = [\"C1\", \"C4\"]\n",
    "df = gp.get_vbur_scan(df, vbur_list, 2, 4, 0.5)\n",
    "    \n",
    "#---------------Sterimol morfeus------------------\n",
    "#uses morfeus to calculate Sterimol L, B1, and B5 values\n",
    "#NOTE: this is much faster than the corresponding DBSTEP function (recommendation: use as default/if you don't need Sterimol2Vec)\n",
    "sterimol_list_of_lists = [[\"O3\", \"H5\"], [\"C1\", \"C4\"]]\n",
    "df = gp.get_sterimol_morfeus(df, sterimol_list_of_lists) \n",
    "\n",
    "#---------------Buried Sterimol-------------------\n",
    "#uses morfeus to calculate Sterimol L, B1, and B5 values within a given sphere of radius r_buried\n",
    "#atoms outside the sphere + 0.5 vdW radius are deleted and the Sterimol vectors are calculated\n",
    "#for more information: https://kjelljorner.github.io/morfeus/sterimol.html\n",
    "#inputs: dataframe, list of atom pairs, r_buried\n",
    "sterimol_list_of_lists = [[\"C1\", \"C4\"]]\n",
    "df = gp.get_buried_sterimol(df, sterimol_list_of_lists, 5.5) \n",
    "\n",
    "#---------------Sterimol DBSTEP-------------------\n",
    "#uses DBSTEP to calculate Sterimol L, B1, and B5 values\n",
    "#default grid point spacing (0.05 Angstrom) is used (can use custom spacing or vdw radii in the get_properties_functions script)\n",
    "#more info here: https://github.com/patonlab/DBSTEP\n",
    "#NOTE: this takes longer than the morfeus function (recommendation: only use this if you need Sterimol2Vec)\n",
    "sterimol_list_of_lists = [[\"O3\", \"H5\"]]\n",
    "df = gp.get_sterimol_dbstep(df, sterimol_list_of_lists) \n",
    "\n",
    "#---------------Sterimol2Vec----------------------\n",
    "#uses DBSTEP to calculate Sterimol Bmin and Bmax values at intervals from 0 to end_radius, with a given step_size \n",
    "#default grid point spacing (0.05 Angstrom) is used (can use custom spacing or vdw radii in the get_properties_functions script)\n",
    "#more info here: https://github.com/patonlab/DBSTEP\n",
    "#inputs: dataframe, list of atom pairs, end_radius, and step_size\n",
    "sterimol2vec_list_of_lists = [[\"C1\", \"C4\"]]\n",
    "df = gp.get_sterimol2vec(df, sterimol2vec_list_of_lists, 1, 1.0) \n",
    "\n",
    "#---------------Pyramidalization------------------\n",
    "#uses morfeus to calculate pyramidalization based on the 3 atoms in closest proximity to the defined atom\n",
    "#collects values based on two definitions of pyramidalization\n",
    "#details on these values can be found here: https://kjelljorner.github.io/morfeus/pyramidalization.html\n",
    "pyr_list = [\"C1\", \"C4\"]\n",
    "df = gp.get_pyramidalization(df, pyr_list)\n",
    "\n",
    "#---------------Plane Angle-----------------------\n",
    "#plane angle between 2 planes (each defined by 3 atoms)\n",
    "planeangle_list_of_lists = [[\"O2\", \"C1\", \"O3\", \"H5\", \"C1\", \"C4\"], [\"O2\", \"C1\", \"O3\", \"H5\", \"C1\", \"C4\"]]\n",
    "df = gp.get_planeangle(df, planeangle_list_of_lists) \n",
    "\n",
    "#---------------Time----------------------------------\n",
    "#returns the total CPU time and total Wall time\n",
    "#if used in summary df, will give the average (not Boltzmann average) in the Boltzmann average column\n",
    "df = gp.get_time(df)\n",
    "\n",
    "#---------------ChelpG----------------------------\n",
    "#ChelpG ESP charge \n",
    "#requires the Gaussian keyword = \"pop=chelpg\" in the .com file\n",
    "a_list = ['C1']\n",
    "df = gp.get_chelpg(df, a_list) \n",
    "\n",
    "#---------------Hirshfeld-------------------------\n",
    "#Hirshfeld charge, CM5 charge, Hirshfeld atom dipole\n",
    "#requires the Gaussian keyword = \"pop=hirshfeld\" in the .com file\n",
    "a_list = ['C1']\n",
    "df = gp.get_hirshfeld(df, a_list) \n",
    "\n",
    "#---------------IR--------------------------------\n",
    "#CAUTION: CANNOT ACCURATELY IDENTIFY ATOM STRETCHES IN SOME CASES (struggles if there is more than one stretch in the defined range)\n",
    "#IR frequencies and intensities in a specific range (for specific atoms)\n",
    "#requires the Gaussian keyword = \"freq=noraman\" in the .com file\n",
    "#inputs: dataframe, atom1, atom2, frequency_min, frequency_max, intensity_min, intensity_max, threshold\n",
    "#if you want to collect multiple IR frequencies, you will need to copy/paste this function for each stretch\n",
    "#we recommend a threshold of 0.0 (may have to adjust)\n",
    "df = gp.get_IR(df, \"C1\", \"O2\", 1700, 1900, 100, 800, 0.0)\n",
    "\n",
    "\n",
    "pd.options.display.max_columns = None\n",
    "display(df)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d96c7c7c",
   "metadata": {},
   "source": [
    "## Copy and modify available property functions above to customize"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "3fa3d653",
   "metadata": {},
   "source": [
    "We recommend copying the entire cell above. You will need to change the atom number lists to match your desired column headers and delete (or comment out) any properites you don't want to collect."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "3382a3b6",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:44:48.773809Z",
     "start_time": "2024-02-09T18:44:10.493918Z"
    },
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "\n",
      "   Using vibrational scale factor 1.0 for B3LYP/6-31G(d,p) level of theory\n",
      "Goodvibes function has completed\n",
      "Frontier orbitals function has completed\n",
      "Vbur scan function has completed for ['C1', 'C4'] from 2  to  4\n"
     ]
    },
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>log_name</th>\n",
       "      <th>C4</th>\n",
       "      <th>C1</th>\n",
       "      <th>O3</th>\n",
       "      <th>H5</th>\n",
       "      <th>O2</th>\n",
       "      <th>E_spc (Hartree)</th>\n",
       "      <th>G(T)_spc(Hartree)</th>\n",
       "      <th>H_spc(Hartree)</th>\n",
       "      <th>T</th>\n",
       "      <th>T*S</th>\n",
       "      <th>T*qh_S</th>\n",
       "      <th>ZPE(Hartree)</th>\n",
       "      <th>qh_G(T)_spc(Hartree)</th>\n",
       "      <th>HOMO</th>\n",
       "      <th>LUMO</th>\n",
       "      <th>η</th>\n",
       "      <th>μ</th>\n",
       "      <th>ω</th>\n",
       "      <th>%Vbur_C1_2.0Å</th>\n",
       "      <th>%Vbur_C4_2.0Å</th>\n",
       "      <th>%Vbur_C1_2.5Å</th>\n",
       "      <th>%Vbur_C4_2.5Å</th>\n",
       "      <th>%Vbur_C1_3.0Å</th>\n",
       "      <th>%Vbur_C4_3.0Å</th>\n",
       "      <th>%Vbur_C1_3.5Å</th>\n",
       "      <th>%Vbur_C4_3.5Å</th>\n",
       "      <th>%Vbur_C1_4.0Å</th>\n",
       "      <th>%Vbur_C4_4.0Å</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Ac1_clust-1</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.543441</td>\n",
       "      <td>-543.291813</td>\n",
       "      <td>-543.235970</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.055843</td>\n",
       "      <td>0.054099</td>\n",
       "      <td>0.292507</td>\n",
       "      <td>-543.290069</td>\n",
       "      <td>-0.35353</td>\n",
       "      <td>0.03938</td>\n",
       "      <td>0.39291</td>\n",
       "      <td>-0.157075</td>\n",
       "      <td>0.03140</td>\n",
       "      <td>96.871772</td>\n",
       "      <td>97.691761</td>\n",
       "      <td>90.127295</td>\n",
       "      <td>84.967118</td>\n",
       "      <td>78.622244</td>\n",
       "      <td>71.062090</td>\n",
       "      <td>65.065924</td>\n",
       "      <td>60.080251</td>\n",
       "      <td>54.098520</td>\n",
       "      <td>49.841723</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Ac1_clust-10</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.537866</td>\n",
       "      <td>-543.292382</td>\n",
       "      <td>-543.230502</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.061880</td>\n",
       "      <td>0.057455</td>\n",
       "      <td>0.291621</td>\n",
       "      <td>-543.287958</td>\n",
       "      <td>-0.35342</td>\n",
       "      <td>0.04394</td>\n",
       "      <td>0.39736</td>\n",
       "      <td>-0.154740</td>\n",
       "      <td>0.03013</td>\n",
       "      <td>94.473140</td>\n",
       "      <td>97.536803</td>\n",
       "      <td>82.479815</td>\n",
       "      <td>85.004558</td>\n",
       "      <td>65.471357</td>\n",
       "      <td>71.097475</td>\n",
       "      <td>48.637835</td>\n",
       "      <td>59.546217</td>\n",
       "      <td>37.247455</td>\n",
       "      <td>48.395118</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Ac1_clust-11</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.539014</td>\n",
       "      <td>-543.290972</td>\n",
       "      <td>-543.231499</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.059473</td>\n",
       "      <td>0.056151</td>\n",
       "      <td>0.292038</td>\n",
       "      <td>-543.287650</td>\n",
       "      <td>-0.35148</td>\n",
       "      <td>0.04371</td>\n",
       "      <td>0.39519</td>\n",
       "      <td>-0.153885</td>\n",
       "      <td>0.02996</td>\n",
       "      <td>94.521565</td>\n",
       "      <td>98.276085</td>\n",
       "      <td>82.623063</td>\n",
       "      <td>87.275361</td>\n",
       "      <td>65.543057</td>\n",
       "      <td>75.093117</td>\n",
       "      <td>49.114214</td>\n",
       "      <td>64.315831</td>\n",
       "      <td>38.336773</td>\n",
       "      <td>53.410325</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Ac1_clust-12</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.540547</td>\n",
       "      <td>-543.294717</td>\n",
       "      <td>-543.233299</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.061417</td>\n",
       "      <td>0.057290</td>\n",
       "      <td>0.291455</td>\n",
       "      <td>-543.290589</td>\n",
       "      <td>-0.35482</td>\n",
       "      <td>0.04101</td>\n",
       "      <td>0.39583</td>\n",
       "      <td>-0.156905</td>\n",
       "      <td>0.03110</td>\n",
       "      <td>96.064695</td>\n",
       "      <td>97.136493</td>\n",
       "      <td>85.509181</td>\n",
       "      <td>82.992577</td>\n",
       "      <td>69.311494</td>\n",
       "      <td>67.682881</td>\n",
       "      <td>52.907193</td>\n",
       "      <td>54.992080</td>\n",
       "      <td>40.855627</td>\n",
       "      <td>43.393489</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Ac1_clust-13</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.538204</td>\n",
       "      <td>-543.290149</td>\n",
       "      <td>-543.230894</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.059255</td>\n",
       "      <td>0.055999</td>\n",
       "      <td>0.291839</td>\n",
       "      <td>-543.286894</td>\n",
       "      <td>-0.35491</td>\n",
       "      <td>0.03949</td>\n",
       "      <td>0.39440</td>\n",
       "      <td>-0.157710</td>\n",
       "      <td>0.03153</td>\n",
       "      <td>95.454545</td>\n",
       "      <td>97.520661</td>\n",
       "      <td>86.689348</td>\n",
       "      <td>85.657312</td>\n",
       "      <td>72.240018</td>\n",
       "      <td>72.403903</td>\n",
       "      <td>56.592434</td>\n",
       "      <td>60.887416</td>\n",
       "      <td>44.779576</td>\n",
       "      <td>49.495686</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>Ac1_clust-14</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.539852</td>\n",
       "      <td>-543.290798</td>\n",
       "      <td>-543.232240</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.058558</td>\n",
       "      <td>0.055342</td>\n",
       "      <td>0.292347</td>\n",
       "      <td>-543.287582</td>\n",
       "      <td>-0.35479</td>\n",
       "      <td>0.04148</td>\n",
       "      <td>0.39627</td>\n",
       "      <td>-0.156655</td>\n",
       "      <td>0.03096</td>\n",
       "      <td>95.751550</td>\n",
       "      <td>97.184917</td>\n",
       "      <td>85.069671</td>\n",
       "      <td>82.927465</td>\n",
       "      <td>69.691411</td>\n",
       "      <td>67.819763</td>\n",
       "      <td>53.831998</td>\n",
       "      <td>55.741008</td>\n",
       "      <td>42.008954</td>\n",
       "      <td>44.794705</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>Ac1_clust-15</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.539979</td>\n",
       "      <td>-543.290484</td>\n",
       "      <td>-543.232198</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.058285</td>\n",
       "      <td>0.055207</td>\n",
       "      <td>0.292559</td>\n",
       "      <td>-543.287406</td>\n",
       "      <td>-0.35389</td>\n",
       "      <td>0.03735</td>\n",
       "      <td>0.39124</td>\n",
       "      <td>-0.158270</td>\n",
       "      <td>0.03201</td>\n",
       "      <td>95.312500</td>\n",
       "      <td>97.255940</td>\n",
       "      <td>85.675218</td>\n",
       "      <td>85.641034</td>\n",
       "      <td>71.004358</td>\n",
       "      <td>73.308068</td>\n",
       "      <td>55.780609</td>\n",
       "      <td>62.845928</td>\n",
       "      <td>44.497936</td>\n",
       "      <td>51.945100</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>Ac1_clust-16</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.537734</td>\n",
       "      <td>-543.289007</td>\n",
       "      <td>-543.230323</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.058684</td>\n",
       "      <td>0.055758</td>\n",
       "      <td>0.291958</td>\n",
       "      <td>-543.286081</td>\n",
       "      <td>-0.35407</td>\n",
       "      <td>0.03786</td>\n",
       "      <td>0.39193</td>\n",
       "      <td>-0.158105</td>\n",
       "      <td>0.03189</td>\n",
       "      <td>95.509427</td>\n",
       "      <td>97.433497</td>\n",
       "      <td>86.230303</td>\n",
       "      <td>85.658940</td>\n",
       "      <td>71.755810</td>\n",
       "      <td>73.658187</td>\n",
       "      <td>56.437523</td>\n",
       "      <td>63.144102</td>\n",
       "      <td>45.396779</td>\n",
       "      <td>52.466483</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>Ac1_clust-17</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.540591</td>\n",
       "      <td>-543.291636</td>\n",
       "      <td>-543.232992</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.058644</td>\n",
       "      <td>0.055477</td>\n",
       "      <td>0.292298</td>\n",
       "      <td>-543.288469</td>\n",
       "      <td>-0.35321</td>\n",
       "      <td>0.03681</td>\n",
       "      <td>0.39002</td>\n",
       "      <td>-0.158200</td>\n",
       "      <td>0.03208</td>\n",
       "      <td>96.439179</td>\n",
       "      <td>97.294680</td>\n",
       "      <td>87.548834</td>\n",
       "      <td>83.817880</td>\n",
       "      <td>73.047341</td>\n",
       "      <td>69.557323</td>\n",
       "      <td>57.167234</td>\n",
       "      <td>58.266167</td>\n",
       "      <td>44.990224</td>\n",
       "      <td>47.251102</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>Ac1_clust-18</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.542172</td>\n",
       "      <td>-543.294049</td>\n",
       "      <td>-543.234779</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.059269</td>\n",
       "      <td>0.055892</td>\n",
       "      <td>0.291974</td>\n",
       "      <td>-543.290671</td>\n",
       "      <td>-0.35763</td>\n",
       "      <td>0.04185</td>\n",
       "      <td>0.39948</td>\n",
       "      <td>-0.157890</td>\n",
       "      <td>0.03120</td>\n",
       "      <td>96.600594</td>\n",
       "      <td>97.427040</td>\n",
       "      <td>87.545579</td>\n",
       "      <td>83.977406</td>\n",
       "      <td>72.267022</td>\n",
       "      <td>69.966105</td>\n",
       "      <td>56.176039</td>\n",
       "      <td>58.693044</td>\n",
       "      <td>43.969958</td>\n",
       "      <td>47.363990</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>Ac1_clust-19</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.542868</td>\n",
       "      <td>-543.295050</td>\n",
       "      <td>-543.235277</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.059773</td>\n",
       "      <td>0.056092</td>\n",
       "      <td>0.292182</td>\n",
       "      <td>-543.291369</td>\n",
       "      <td>-0.35484</td>\n",
       "      <td>0.03948</td>\n",
       "      <td>0.39432</td>\n",
       "      <td>-0.157680</td>\n",
       "      <td>0.03153</td>\n",
       "      <td>96.148631</td>\n",
       "      <td>97.243027</td>\n",
       "      <td>86.515171</td>\n",
       "      <td>84.332270</td>\n",
       "      <td>71.450387</td>\n",
       "      <td>70.174687</td>\n",
       "      <td>55.879612</td>\n",
       "      <td>58.273737</td>\n",
       "      <td>44.008364</td>\n",
       "      <td>46.574545</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>Ac1_clust-2</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.542563</td>\n",
       "      <td>-543.294733</td>\n",
       "      <td>-543.235274</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.059459</td>\n",
       "      <td>0.056186</td>\n",
       "      <td>0.291754</td>\n",
       "      <td>-543.291460</td>\n",
       "      <td>-0.35712</td>\n",
       "      <td>0.04151</td>\n",
       "      <td>0.39863</td>\n",
       "      <td>-0.157805</td>\n",
       "      <td>0.03124</td>\n",
       "      <td>96.529571</td>\n",
       "      <td>97.420584</td>\n",
       "      <td>87.604180</td>\n",
       "      <td>84.088097</td>\n",
       "      <td>72.508194</td>\n",
       "      <td>69.796633</td>\n",
       "      <td>56.595928</td>\n",
       "      <td>57.907426</td>\n",
       "      <td>44.416082</td>\n",
       "      <td>46.173810</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>Ac1_clust-20</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.543390</td>\n",
       "      <td>-543.297050</td>\n",
       "      <td>-543.236370</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060680</td>\n",
       "      <td>0.057007</td>\n",
       "      <td>0.291289</td>\n",
       "      <td>-543.293378</td>\n",
       "      <td>-0.35779</td>\n",
       "      <td>0.04116</td>\n",
       "      <td>0.39895</td>\n",
       "      <td>-0.158315</td>\n",
       "      <td>0.03141</td>\n",
       "      <td>94.305269</td>\n",
       "      <td>97.562629</td>\n",
       "      <td>83.720211</td>\n",
       "      <td>84.659461</td>\n",
       "      <td>68.408261</td>\n",
       "      <td>70.233351</td>\n",
       "      <td>52.520499</td>\n",
       "      <td>58.075731</td>\n",
       "      <td>40.430063</td>\n",
       "      <td>46.074111</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>Ac1_clust-21</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.539306</td>\n",
       "      <td>-543.293001</td>\n",
       "      <td>-543.232218</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060783</td>\n",
       "      <td>0.057056</td>\n",
       "      <td>0.291342</td>\n",
       "      <td>-543.289274</td>\n",
       "      <td>-0.35695</td>\n",
       "      <td>0.04621</td>\n",
       "      <td>0.40316</td>\n",
       "      <td>-0.155370</td>\n",
       "      <td>0.02994</td>\n",
       "      <td>94.050232</td>\n",
       "      <td>97.962939</td>\n",
       "      <td>82.155880</td>\n",
       "      <td>86.192864</td>\n",
       "      <td>65.446216</td>\n",
       "      <td>72.693497</td>\n",
       "      <td>49.033847</td>\n",
       "      <td>60.806467</td>\n",
       "      <td>37.488750</td>\n",
       "      <td>48.874992</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>Ac1_clust-22</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.540979</td>\n",
       "      <td>-543.295170</td>\n",
       "      <td>-543.234094</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.061076</td>\n",
       "      <td>0.057586</td>\n",
       "      <td>0.290966</td>\n",
       "      <td>-543.291680</td>\n",
       "      <td>-0.35822</td>\n",
       "      <td>0.04324</td>\n",
       "      <td>0.40146</td>\n",
       "      <td>-0.157490</td>\n",
       "      <td>0.03089</td>\n",
       "      <td>93.934013</td>\n",
       "      <td>98.573089</td>\n",
       "      <td>82.175413</td>\n",
       "      <td>87.278617</td>\n",
       "      <td>65.275812</td>\n",
       "      <td>73.606973</td>\n",
       "      <td>48.487001</td>\n",
       "      <td>61.602567</td>\n",
       "      <td>37.022454</td>\n",
       "      <td>49.866163</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>Ac1_clust-23</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.543303</td>\n",
       "      <td>-543.296316</td>\n",
       "      <td>-543.235978</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060339</td>\n",
       "      <td>0.056820</td>\n",
       "      <td>0.291640</td>\n",
       "      <td>-543.292798</td>\n",
       "      <td>-0.35378</td>\n",
       "      <td>0.03995</td>\n",
       "      <td>0.39373</td>\n",
       "      <td>-0.156915</td>\n",
       "      <td>0.03127</td>\n",
       "      <td>96.025956</td>\n",
       "      <td>97.246255</td>\n",
       "      <td>86.324717</td>\n",
       "      <td>84.389243</td>\n",
       "      <td>71.022050</td>\n",
       "      <td>70.248249</td>\n",
       "      <td>54.830181</td>\n",
       "      <td>58.241125</td>\n",
       "      <td>42.429086</td>\n",
       "      <td>46.225405</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>Ac1_clust-24</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.543285</td>\n",
       "      <td>-543.297456</td>\n",
       "      <td>-543.236205</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.061251</td>\n",
       "      <td>0.057448</td>\n",
       "      <td>0.291222</td>\n",
       "      <td>-543.293653</td>\n",
       "      <td>-0.35472</td>\n",
       "      <td>0.04254</td>\n",
       "      <td>0.39726</td>\n",
       "      <td>-0.156090</td>\n",
       "      <td>0.03067</td>\n",
       "      <td>95.674070</td>\n",
       "      <td>97.136493</td>\n",
       "      <td>84.851543</td>\n",
       "      <td>82.966532</td>\n",
       "      <td>68.685749</td>\n",
       "      <td>67.685675</td>\n",
       "      <td>51.953853</td>\n",
       "      <td>54.947820</td>\n",
       "      <td>39.502514</td>\n",
       "      <td>42.999736</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>Ac1_clust-25</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.540398</td>\n",
       "      <td>-543.293432</td>\n",
       "      <td>-543.233291</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060141</td>\n",
       "      <td>0.056678</td>\n",
       "      <td>0.291443</td>\n",
       "      <td>-543.289969</td>\n",
       "      <td>-0.35726</td>\n",
       "      <td>0.04294</td>\n",
       "      <td>0.40020</td>\n",
       "      <td>-0.157160</td>\n",
       "      <td>0.03086</td>\n",
       "      <td>94.298812</td>\n",
       "      <td>97.523889</td>\n",
       "      <td>83.549290</td>\n",
       "      <td>83.480922</td>\n",
       "      <td>67.667052</td>\n",
       "      <td>67.884945</td>\n",
       "      <td>51.171147</td>\n",
       "      <td>55.038087</td>\n",
       "      <td>38.671560</td>\n",
       "      <td>43.302712</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>Ac1_clust-26</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.541838</td>\n",
       "      <td>-543.295284</td>\n",
       "      <td>-543.234540</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060744</td>\n",
       "      <td>0.056975</td>\n",
       "      <td>0.291591</td>\n",
       "      <td>-543.291515</td>\n",
       "      <td>-0.35269</td>\n",
       "      <td>0.04413</td>\n",
       "      <td>0.39682</td>\n",
       "      <td>-0.154280</td>\n",
       "      <td>0.02999</td>\n",
       "      <td>94.502195</td>\n",
       "      <td>97.707903</td>\n",
       "      <td>82.515627</td>\n",
       "      <td>85.305704</td>\n",
       "      <td>65.424799</td>\n",
       "      <td>70.882375</td>\n",
       "      <td>48.354803</td>\n",
       "      <td>58.589382</td>\n",
       "      <td>36.450251</td>\n",
       "      <td>46.410837</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>Ac1_clust-27</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.541799</td>\n",
       "      <td>-543.295168</td>\n",
       "      <td>-543.234503</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060665</td>\n",
       "      <td>0.057035</td>\n",
       "      <td>0.291599</td>\n",
       "      <td>-543.291539</td>\n",
       "      <td>-0.35218</td>\n",
       "      <td>0.04147</td>\n",
       "      <td>0.39365</td>\n",
       "      <td>-0.155355</td>\n",
       "      <td>0.03066</td>\n",
       "      <td>94.373063</td>\n",
       "      <td>97.598140</td>\n",
       "      <td>82.325173</td>\n",
       "      <td>83.974150</td>\n",
       "      <td>65.300022</td>\n",
       "      <td>68.510690</td>\n",
       "      <td>48.158545</td>\n",
       "      <td>56.030446</td>\n",
       "      <td>35.810937</td>\n",
       "      <td>44.851732</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>Ac1_clust-28</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.543272</td>\n",
       "      <td>-543.296356</td>\n",
       "      <td>-543.235945</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060411</td>\n",
       "      <td>0.056814</td>\n",
       "      <td>0.291640</td>\n",
       "      <td>-543.292759</td>\n",
       "      <td>-0.35429</td>\n",
       "      <td>0.03975</td>\n",
       "      <td>0.39404</td>\n",
       "      <td>-0.157270</td>\n",
       "      <td>0.03138</td>\n",
       "      <td>96.096978</td>\n",
       "      <td>97.249483</td>\n",
       "      <td>86.389829</td>\n",
       "      <td>84.402266</td>\n",
       "      <td>71.059297</td>\n",
       "      <td>70.259423</td>\n",
       "      <td>54.876188</td>\n",
       "      <td>58.257431</td>\n",
       "      <td>42.691329</td>\n",
       "      <td>46.405794</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>Ac1_clust-29</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.539281</td>\n",
       "      <td>-543.292915</td>\n",
       "      <td>-543.232063</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060852</td>\n",
       "      <td>0.057031</td>\n",
       "      <td>0.291519</td>\n",
       "      <td>-543.289094</td>\n",
       "      <td>-0.35344</td>\n",
       "      <td>0.04254</td>\n",
       "      <td>0.39598</td>\n",
       "      <td>-0.155450</td>\n",
       "      <td>0.03051</td>\n",
       "      <td>95.615961</td>\n",
       "      <td>97.252712</td>\n",
       "      <td>84.880844</td>\n",
       "      <td>83.085363</td>\n",
       "      <td>68.728583</td>\n",
       "      <td>67.777861</td>\n",
       "      <td>52.009761</td>\n",
       "      <td>55.218622</td>\n",
       "      <td>39.272081</td>\n",
       "      <td>44.189529</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>Ac1_clust-3</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.542662</td>\n",
       "      <td>-543.294937</td>\n",
       "      <td>-543.235257</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.059680</td>\n",
       "      <td>0.056078</td>\n",
       "      <td>0.291931</td>\n",
       "      <td>-543.291335</td>\n",
       "      <td>-0.35517</td>\n",
       "      <td>0.04059</td>\n",
       "      <td>0.39576</td>\n",
       "      <td>-0.157290</td>\n",
       "      <td>0.03126</td>\n",
       "      <td>95.848399</td>\n",
       "      <td>97.159091</td>\n",
       "      <td>85.282914</td>\n",
       "      <td>82.894908</td>\n",
       "      <td>70.025700</td>\n",
       "      <td>67.861666</td>\n",
       "      <td>54.470858</td>\n",
       "      <td>55.788180</td>\n",
       "      <td>42.924477</td>\n",
       "      <td>45.247036</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>Ac1_clust-30</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.542337</td>\n",
       "      <td>-543.295885</td>\n",
       "      <td>-543.235197</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060688</td>\n",
       "      <td>0.056810</td>\n",
       "      <td>0.291477</td>\n",
       "      <td>-543.292008</td>\n",
       "      <td>-0.35996</td>\n",
       "      <td>0.04574</td>\n",
       "      <td>0.40570</td>\n",
       "      <td>-0.157110</td>\n",
       "      <td>0.03042</td>\n",
       "      <td>93.914644</td>\n",
       "      <td>97.972624</td>\n",
       "      <td>82.094023</td>\n",
       "      <td>85.444068</td>\n",
       "      <td>65.173383</td>\n",
       "      <td>70.910310</td>\n",
       "      <td>48.196981</td>\n",
       "      <td>58.525904</td>\n",
       "      <td>36.293526</td>\n",
       "      <td>46.370880</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>Ac1_clust-31</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.543133</td>\n",
       "      <td>-543.295555</td>\n",
       "      <td>-543.235710</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.059844</td>\n",
       "      <td>0.056304</td>\n",
       "      <td>0.291875</td>\n",
       "      <td>-543.292014</td>\n",
       "      <td>-0.35420</td>\n",
       "      <td>0.03952</td>\n",
       "      <td>0.39372</td>\n",
       "      <td>-0.157340</td>\n",
       "      <td>0.03144</td>\n",
       "      <td>96.058239</td>\n",
       "      <td>97.320506</td>\n",
       "      <td>86.326345</td>\n",
       "      <td>85.123388</td>\n",
       "      <td>71.033224</td>\n",
       "      <td>71.776296</td>\n",
       "      <td>54.935007</td>\n",
       "      <td>60.349306</td>\n",
       "      <td>42.658742</td>\n",
       "      <td>48.787707</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>Ac1_clust-32</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.540380</td>\n",
       "      <td>-543.292193</td>\n",
       "      <td>-543.233102</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.059091</td>\n",
       "      <td>0.056144</td>\n",
       "      <td>0.291767</td>\n",
       "      <td>-543.289246</td>\n",
       "      <td>-0.35510</td>\n",
       "      <td>0.04221</td>\n",
       "      <td>0.39731</td>\n",
       "      <td>-0.156445</td>\n",
       "      <td>0.03080</td>\n",
       "      <td>96.523115</td>\n",
       "      <td>97.388301</td>\n",
       "      <td>87.402331</td>\n",
       "      <td>84.110887</td>\n",
       "      <td>72.154350</td>\n",
       "      <td>69.818050</td>\n",
       "      <td>55.681024</td>\n",
       "      <td>57.927809</td>\n",
       "      <td>42.837968</td>\n",
       "      <td>46.001179</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>Ac1_clust-33</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.541991</td>\n",
       "      <td>-543.296076</td>\n",
       "      <td>-543.234837</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.061239</td>\n",
       "      <td>0.057483</td>\n",
       "      <td>0.291269</td>\n",
       "      <td>-543.292320</td>\n",
       "      <td>-0.35273</td>\n",
       "      <td>0.04448</td>\n",
       "      <td>0.39721</td>\n",
       "      <td>-0.154125</td>\n",
       "      <td>0.02990</td>\n",
       "      <td>94.405346</td>\n",
       "      <td>97.688533</td>\n",
       "      <td>82.421214</td>\n",
       "      <td>85.258497</td>\n",
       "      <td>65.464839</td>\n",
       "      <td>70.875857</td>\n",
       "      <td>48.358298</td>\n",
       "      <td>58.584141</td>\n",
       "      <td>36.436286</td>\n",
       "      <td>46.404242</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>Ac1_clust-34</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.541087</td>\n",
       "      <td>-543.295056</td>\n",
       "      <td>-543.234205</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060850</td>\n",
       "      <td>0.057412</td>\n",
       "      <td>0.290984</td>\n",
       "      <td>-543.291618</td>\n",
       "      <td>-0.35779</td>\n",
       "      <td>0.04532</td>\n",
       "      <td>0.40311</td>\n",
       "      <td>-0.156235</td>\n",
       "      <td>0.03028</td>\n",
       "      <td>93.930785</td>\n",
       "      <td>97.833807</td>\n",
       "      <td>82.102162</td>\n",
       "      <td>84.197161</td>\n",
       "      <td>65.205974</td>\n",
       "      <td>68.565629</td>\n",
       "      <td>48.060706</td>\n",
       "      <td>55.528443</td>\n",
       "      <td>35.649556</td>\n",
       "      <td>43.730991</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>Ac1_clust-35</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.540426</td>\n",
       "      <td>-543.293601</td>\n",
       "      <td>-543.233303</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060297</td>\n",
       "      <td>0.056674</td>\n",
       "      <td>0.291494</td>\n",
       "      <td>-543.289978</td>\n",
       "      <td>-0.35744</td>\n",
       "      <td>0.04119</td>\n",
       "      <td>0.39863</td>\n",
       "      <td>-0.158125</td>\n",
       "      <td>0.03136</td>\n",
       "      <td>94.260072</td>\n",
       "      <td>97.510976</td>\n",
       "      <td>83.729978</td>\n",
       "      <td>84.643183</td>\n",
       "      <td>68.436196</td>\n",
       "      <td>70.216590</td>\n",
       "      <td>52.546124</td>\n",
       "      <td>58.081555</td>\n",
       "      <td>40.442089</td>\n",
       "      <td>46.059757</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>Ac1_clust-36</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.542895</td>\n",
       "      <td>-543.296087</td>\n",
       "      <td>-543.235798</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060289</td>\n",
       "      <td>0.056641</td>\n",
       "      <td>0.291449</td>\n",
       "      <td>-543.292439</td>\n",
       "      <td>-0.35664</td>\n",
       "      <td>0.04300</td>\n",
       "      <td>0.39964</td>\n",
       "      <td>-0.156820</td>\n",
       "      <td>0.03077</td>\n",
       "      <td>94.285899</td>\n",
       "      <td>97.504520</td>\n",
       "      <td>83.645331</td>\n",
       "      <td>83.449993</td>\n",
       "      <td>67.763893</td>\n",
       "      <td>67.917536</td>\n",
       "      <td>51.188036</td>\n",
       "      <td>55.133596</td>\n",
       "      <td>38.661861</td>\n",
       "      <td>43.705000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>Ac1_clust-37</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.542554</td>\n",
       "      <td>-543.294498</td>\n",
       "      <td>-543.235006</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.059491</td>\n",
       "      <td>0.055759</td>\n",
       "      <td>0.292213</td>\n",
       "      <td>-543.290766</td>\n",
       "      <td>-0.35334</td>\n",
       "      <td>0.04101</td>\n",
       "      <td>0.39435</td>\n",
       "      <td>-0.156165</td>\n",
       "      <td>0.03092</td>\n",
       "      <td>95.777376</td>\n",
       "      <td>97.213972</td>\n",
       "      <td>84.932934</td>\n",
       "      <td>83.047923</td>\n",
       "      <td>68.728583</td>\n",
       "      <td>67.851423</td>\n",
       "      <td>51.982389</td>\n",
       "      <td>55.608810</td>\n",
       "      <td>39.265098</td>\n",
       "      <td>44.616644</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>Ac1_clust-38</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.541856</td>\n",
       "      <td>-543.295532</td>\n",
       "      <td>-543.234542</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060990</td>\n",
       "      <td>0.057175</td>\n",
       "      <td>0.291582</td>\n",
       "      <td>-543.291716</td>\n",
       "      <td>-0.35331</td>\n",
       "      <td>0.04353</td>\n",
       "      <td>0.39684</td>\n",
       "      <td>-0.154890</td>\n",
       "      <td>0.03023</td>\n",
       "      <td>94.547392</td>\n",
       "      <td>97.827350</td>\n",
       "      <td>82.701198</td>\n",
       "      <td>86.098450</td>\n",
       "      <td>65.690182</td>\n",
       "      <td>72.378762</td>\n",
       "      <td>49.055395</td>\n",
       "      <td>60.650391</td>\n",
       "      <td>37.481767</td>\n",
       "      <td>48.883915</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>Ac1_clust-39</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.545185</td>\n",
       "      <td>-543.299024</td>\n",
       "      <td>-543.238374</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060650</td>\n",
       "      <td>0.057262</td>\n",
       "      <td>0.290892</td>\n",
       "      <td>-543.295637</td>\n",
       "      <td>-0.35441</td>\n",
       "      <td>0.04263</td>\n",
       "      <td>0.39704</td>\n",
       "      <td>-0.155890</td>\n",
       "      <td>0.03060</td>\n",
       "      <td>94.266529</td>\n",
       "      <td>97.491606</td>\n",
       "      <td>83.596497</td>\n",
       "      <td>83.428832</td>\n",
       "      <td>67.709885</td>\n",
       "      <td>67.843973</td>\n",
       "      <td>51.158335</td>\n",
       "      <td>54.993245</td>\n",
       "      <td>38.623844</td>\n",
       "      <td>43.012150</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>Ac1_clust-4</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.540252</td>\n",
       "      <td>-543.291367</td>\n",
       "      <td>-543.232794</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.058573</td>\n",
       "      <td>0.055466</td>\n",
       "      <td>0.292083</td>\n",
       "      <td>-543.288260</td>\n",
       "      <td>-0.35584</td>\n",
       "      <td>0.03669</td>\n",
       "      <td>0.39253</td>\n",
       "      <td>-0.159575</td>\n",
       "      <td>0.03244</td>\n",
       "      <td>96.374613</td>\n",
       "      <td>97.356018</td>\n",
       "      <td>87.661154</td>\n",
       "      <td>84.747363</td>\n",
       "      <td>73.489645</td>\n",
       "      <td>71.243668</td>\n",
       "      <td>58.972000</td>\n",
       "      <td>60.075009</td>\n",
       "      <td>48.036280</td>\n",
       "      <td>49.324219</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>Ac1_clust-40</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.544028</td>\n",
       "      <td>-543.298490</td>\n",
       "      <td>-543.237245</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.061245</td>\n",
       "      <td>0.057708</td>\n",
       "      <td>0.290777</td>\n",
       "      <td>-543.294954</td>\n",
       "      <td>-0.35836</td>\n",
       "      <td>0.04574</td>\n",
       "      <td>0.40410</td>\n",
       "      <td>-0.156310</td>\n",
       "      <td>0.03023</td>\n",
       "      <td>93.930785</td>\n",
       "      <td>97.898373</td>\n",
       "      <td>82.071233</td>\n",
       "      <td>84.177627</td>\n",
       "      <td>65.191076</td>\n",
       "      <td>68.569353</td>\n",
       "      <td>48.079342</td>\n",
       "      <td>55.467294</td>\n",
       "      <td>35.652272</td>\n",
       "      <td>43.351204</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>Ac1_clust-41</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.541902</td>\n",
       "      <td>-543.295897</td>\n",
       "      <td>-543.234721</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.061176</td>\n",
       "      <td>0.057436</td>\n",
       "      <td>0.291295</td>\n",
       "      <td>-543.292157</td>\n",
       "      <td>-0.35118</td>\n",
       "      <td>0.04327</td>\n",
       "      <td>0.39445</td>\n",
       "      <td>-0.153955</td>\n",
       "      <td>0.03004</td>\n",
       "      <td>94.415031</td>\n",
       "      <td>97.611054</td>\n",
       "      <td>82.435864</td>\n",
       "      <td>84.003451</td>\n",
       "      <td>65.381034</td>\n",
       "      <td>68.438059</td>\n",
       "      <td>48.171939</td>\n",
       "      <td>55.431187</td>\n",
       "      <td>35.713953</td>\n",
       "      <td>43.334523</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>Ac1_clust-42</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.544019</td>\n",
       "      <td>-543.298587</td>\n",
       "      <td>-543.237243</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.061344</td>\n",
       "      <td>0.057695</td>\n",
       "      <td>0.290735</td>\n",
       "      <td>-543.294939</td>\n",
       "      <td>-0.35506</td>\n",
       "      <td>0.04581</td>\n",
       "      <td>0.40087</td>\n",
       "      <td>-0.154625</td>\n",
       "      <td>0.02982</td>\n",
       "      <td>93.917872</td>\n",
       "      <td>97.879003</td>\n",
       "      <td>82.087511</td>\n",
       "      <td>84.177627</td>\n",
       "      <td>65.157554</td>\n",
       "      <td>68.529313</td>\n",
       "      <td>48.030423</td>\n",
       "      <td>55.466129</td>\n",
       "      <td>35.613090</td>\n",
       "      <td>43.320945</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>Ac1_clust-43</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.543160</td>\n",
       "      <td>-543.296160</td>\n",
       "      <td>-543.236034</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060126</td>\n",
       "      <td>0.056414</td>\n",
       "      <td>0.291510</td>\n",
       "      <td>-543.292448</td>\n",
       "      <td>-0.35754</td>\n",
       "      <td>0.04282</td>\n",
       "      <td>0.40036</td>\n",
       "      <td>-0.157360</td>\n",
       "      <td>0.03092</td>\n",
       "      <td>94.318182</td>\n",
       "      <td>97.546488</td>\n",
       "      <td>83.591613</td>\n",
       "      <td>83.469527</td>\n",
       "      <td>67.709885</td>\n",
       "      <td>67.972475</td>\n",
       "      <td>51.149599</td>\n",
       "      <td>55.570956</td>\n",
       "      <td>38.668068</td>\n",
       "      <td>44.528583</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>Ac1_clust-44</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.543047</td>\n",
       "      <td>-543.296669</td>\n",
       "      <td>-543.235866</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060803</td>\n",
       "      <td>0.056983</td>\n",
       "      <td>0.291484</td>\n",
       "      <td>-543.292850</td>\n",
       "      <td>-0.35487</td>\n",
       "      <td>0.04231</td>\n",
       "      <td>0.39718</td>\n",
       "      <td>-0.156280</td>\n",
       "      <td>0.03075</td>\n",
       "      <td>95.664385</td>\n",
       "      <td>97.204287</td>\n",
       "      <td>84.866194</td>\n",
       "      <td>83.002344</td>\n",
       "      <td>68.655952</td>\n",
       "      <td>67.694055</td>\n",
       "      <td>51.934635</td>\n",
       "      <td>54.914624</td>\n",
       "      <td>39.220098</td>\n",
       "      <td>42.991978</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>Ac1_clust-45</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.542228</td>\n",
       "      <td>-543.295754</td>\n",
       "      <td>-543.234931</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060823</td>\n",
       "      <td>0.056828</td>\n",
       "      <td>0.291666</td>\n",
       "      <td>-543.291759</td>\n",
       "      <td>-0.35373</td>\n",
       "      <td>0.04046</td>\n",
       "      <td>0.39419</td>\n",
       "      <td>-0.156635</td>\n",
       "      <td>0.03112</td>\n",
       "      <td>95.845170</td>\n",
       "      <td>97.210744</td>\n",
       "      <td>84.866194</td>\n",
       "      <td>83.034900</td>\n",
       "      <td>68.666195</td>\n",
       "      <td>67.815107</td>\n",
       "      <td>51.924734</td>\n",
       "      <td>55.541255</td>\n",
       "      <td>39.237167</td>\n",
       "      <td>44.553799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>Ac1_clust-5</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.540378</td>\n",
       "      <td>-543.294136</td>\n",
       "      <td>-543.233359</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060777</td>\n",
       "      <td>0.057205</td>\n",
       "      <td>0.291223</td>\n",
       "      <td>-543.290564</td>\n",
       "      <td>-0.35717</td>\n",
       "      <td>0.04536</td>\n",
       "      <td>0.40253</td>\n",
       "      <td>-0.155905</td>\n",
       "      <td>0.03019</td>\n",
       "      <td>93.914644</td>\n",
       "      <td>97.930656</td>\n",
       "      <td>82.165647</td>\n",
       "      <td>84.211811</td>\n",
       "      <td>65.156622</td>\n",
       "      <td>68.852428</td>\n",
       "      <td>48.059542</td>\n",
       "      <td>56.406658</td>\n",
       "      <td>36.030507</td>\n",
       "      <td>45.309881</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>Ac1_clust-6</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.538705</td>\n",
       "      <td>-543.290925</td>\n",
       "      <td>-543.231515</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.059411</td>\n",
       "      <td>0.056112</td>\n",
       "      <td>0.291676</td>\n",
       "      <td>-543.287627</td>\n",
       "      <td>-0.35514</td>\n",
       "      <td>0.04239</td>\n",
       "      <td>0.39753</td>\n",
       "      <td>-0.156375</td>\n",
       "      <td>0.03076</td>\n",
       "      <td>94.272986</td>\n",
       "      <td>97.533574</td>\n",
       "      <td>83.554174</td>\n",
       "      <td>83.479294</td>\n",
       "      <td>67.711748</td>\n",
       "      <td>67.884945</td>\n",
       "      <td>51.245108</td>\n",
       "      <td>55.025275</td>\n",
       "      <td>39.248805</td>\n",
       "      <td>43.362066</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>Ac1_clust-7</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.544441</td>\n",
       "      <td>-543.295577</td>\n",
       "      <td>-543.236983</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.058595</td>\n",
       "      <td>0.055494</td>\n",
       "      <td>0.292165</td>\n",
       "      <td>-543.292476</td>\n",
       "      <td>-0.35179</td>\n",
       "      <td>0.03966</td>\n",
       "      <td>0.39145</td>\n",
       "      <td>-0.156065</td>\n",
       "      <td>0.03111</td>\n",
       "      <td>94.282670</td>\n",
       "      <td>97.510976</td>\n",
       "      <td>83.650215</td>\n",
       "      <td>83.454877</td>\n",
       "      <td>68.602875</td>\n",
       "      <td>68.022758</td>\n",
       "      <td>53.266516</td>\n",
       "      <td>55.741008</td>\n",
       "      <td>42.029902</td>\n",
       "      <td>44.817594</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>Ac1_clust-8</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.540667</td>\n",
       "      <td>-543.290926</td>\n",
       "      <td>-543.233199</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.057727</td>\n",
       "      <td>0.055186</td>\n",
       "      <td>0.292124</td>\n",
       "      <td>-543.288385</td>\n",
       "      <td>-0.35236</td>\n",
       "      <td>0.03685</td>\n",
       "      <td>0.38921</td>\n",
       "      <td>-0.157755</td>\n",
       "      <td>0.03197</td>\n",
       "      <td>96.833032</td>\n",
       "      <td>97.404442</td>\n",
       "      <td>88.313908</td>\n",
       "      <td>84.719690</td>\n",
       "      <td>74.498100</td>\n",
       "      <td>71.018325</td>\n",
       "      <td>59.930581</td>\n",
       "      <td>60.167606</td>\n",
       "      <td>49.029390</td>\n",
       "      <td>49.624092</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>Ac1_clust-9</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-543.544900</td>\n",
       "      <td>-543.295668</td>\n",
       "      <td>-543.237473</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.058196</td>\n",
       "      <td>0.055132</td>\n",
       "      <td>0.292171</td>\n",
       "      <td>-543.292604</td>\n",
       "      <td>-0.35484</td>\n",
       "      <td>0.03908</td>\n",
       "      <td>0.39392</td>\n",
       "      <td>-0.157880</td>\n",
       "      <td>0.03164</td>\n",
       "      <td>94.305269</td>\n",
       "      <td>97.420584</td>\n",
       "      <td>83.786951</td>\n",
       "      <td>83.410926</td>\n",
       "      <td>69.478173</td>\n",
       "      <td>68.065591</td>\n",
       "      <td>54.788250</td>\n",
       "      <td>56.226123</td>\n",
       "      <td>43.624697</td>\n",
       "      <td>45.879756</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>Ac2_conf-1</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-630.269945</td>\n",
       "      <td>-630.104409</td>\n",
       "      <td>-630.047973</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.056436</td>\n",
       "      <td>0.053883</td>\n",
       "      <td>0.207385</td>\n",
       "      <td>-630.101857</td>\n",
       "      <td>-0.33121</td>\n",
       "      <td>0.02970</td>\n",
       "      <td>0.36091</td>\n",
       "      <td>-0.150755</td>\n",
       "      <td>0.03149</td>\n",
       "      <td>93.924329</td>\n",
       "      <td>97.281767</td>\n",
       "      <td>81.517776</td>\n",
       "      <td>82.531905</td>\n",
       "      <td>64.296223</td>\n",
       "      <td>66.212567</td>\n",
       "      <td>46.937314</td>\n",
       "      <td>53.226332</td>\n",
       "      <td>34.445022</td>\n",
       "      <td>41.993436</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>Ac2_conf-2</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-630.269428</td>\n",
       "      <td>-630.102913</td>\n",
       "      <td>-630.047195</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.055718</td>\n",
       "      <td>0.053173</td>\n",
       "      <td>0.207811</td>\n",
       "      <td>-630.100368</td>\n",
       "      <td>-0.33516</td>\n",
       "      <td>0.03818</td>\n",
       "      <td>0.37334</td>\n",
       "      <td>-0.148490</td>\n",
       "      <td>0.02953</td>\n",
       "      <td>93.969525</td>\n",
       "      <td>96.868543</td>\n",
       "      <td>82.756544</td>\n",
       "      <td>82.629574</td>\n",
       "      <td>66.687463</td>\n",
       "      <td>66.572929</td>\n",
       "      <td>50.504915</td>\n",
       "      <td>53.459281</td>\n",
       "      <td>38.566430</td>\n",
       "      <td>42.267705</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>Ac2_conf-3</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-630.267361</td>\n",
       "      <td>-630.101403</td>\n",
       "      <td>-630.045137</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.056266</td>\n",
       "      <td>0.053437</td>\n",
       "      <td>0.207749</td>\n",
       "      <td>-630.098574</td>\n",
       "      <td>-0.32994</td>\n",
       "      <td>0.03761</td>\n",
       "      <td>0.36755</td>\n",
       "      <td>-0.146165</td>\n",
       "      <td>0.02906</td>\n",
       "      <td>93.898502</td>\n",
       "      <td>96.629649</td>\n",
       "      <td>81.817294</td>\n",
       "      <td>82.110301</td>\n",
       "      <td>65.660384</td>\n",
       "      <td>66.149248</td>\n",
       "      <td>49.481690</td>\n",
       "      <td>53.223421</td>\n",
       "      <td>37.589225</td>\n",
       "      <td>42.066756</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>Ac2_conf-4</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-630.267558</td>\n",
       "      <td>-630.100004</td>\n",
       "      <td>-630.045318</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.054687</td>\n",
       "      <td>0.052649</td>\n",
       "      <td>0.207938</td>\n",
       "      <td>-630.097967</td>\n",
       "      <td>-0.33296</td>\n",
       "      <td>0.03323</td>\n",
       "      <td>0.36619</td>\n",
       "      <td>-0.149865</td>\n",
       "      <td>0.03067</td>\n",
       "      <td>94.508652</td>\n",
       "      <td>96.923425</td>\n",
       "      <td>84.006707</td>\n",
       "      <td>82.601901</td>\n",
       "      <td>69.803151</td>\n",
       "      <td>66.763819</td>\n",
       "      <td>55.190668</td>\n",
       "      <td>54.673523</td>\n",
       "      <td>43.963364</td>\n",
       "      <td>44.751645</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>Ac2_conf-5</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-630.267363</td>\n",
       "      <td>-630.101405</td>\n",
       "      <td>-630.045139</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.056267</td>\n",
       "      <td>0.053438</td>\n",
       "      <td>0.207748</td>\n",
       "      <td>-630.098576</td>\n",
       "      <td>-0.32995</td>\n",
       "      <td>0.03761</td>\n",
       "      <td>0.36756</td>\n",
       "      <td>-0.146170</td>\n",
       "      <td>0.02906</td>\n",
       "      <td>93.892045</td>\n",
       "      <td>96.600594</td>\n",
       "      <td>81.840083</td>\n",
       "      <td>82.113556</td>\n",
       "      <td>65.680870</td>\n",
       "      <td>66.148316</td>\n",
       "      <td>49.474119</td>\n",
       "      <td>53.219926</td>\n",
       "      <td>37.594656</td>\n",
       "      <td>42.083049</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>Ac2_conf-6</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-630.267815</td>\n",
       "      <td>-630.101856</td>\n",
       "      <td>-630.045895</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.055961</td>\n",
       "      <td>0.053757</td>\n",
       "      <td>0.207321</td>\n",
       "      <td>-630.099652</td>\n",
       "      <td>-0.32750</td>\n",
       "      <td>0.02678</td>\n",
       "      <td>0.35428</td>\n",
       "      <td>-0.150360</td>\n",
       "      <td>0.03191</td>\n",
       "      <td>93.927557</td>\n",
       "      <td>97.756327</td>\n",
       "      <td>81.582888</td>\n",
       "      <td>83.143964</td>\n",
       "      <td>64.328814</td>\n",
       "      <td>66.801065</td>\n",
       "      <td>46.763185</td>\n",
       "      <td>54.215780</td>\n",
       "      <td>34.296055</td>\n",
       "      <td>44.145304</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>Ac2_conf-7</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>13</td>\n",
       "      <td>12</td>\n",
       "      <td>-630.266133</td>\n",
       "      <td>-630.098789</td>\n",
       "      <td>-630.043902</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.054888</td>\n",
       "      <td>0.052778</td>\n",
       "      <td>0.207870</td>\n",
       "      <td>-630.096679</td>\n",
       "      <td>-0.33084</td>\n",
       "      <td>0.03289</td>\n",
       "      <td>0.36373</td>\n",
       "      <td>-0.148975</td>\n",
       "      <td>0.03051</td>\n",
       "      <td>95.354468</td>\n",
       "      <td>96.723270</td>\n",
       "      <td>85.053392</td>\n",
       "      <td>82.134718</td>\n",
       "      <td>70.949419</td>\n",
       "      <td>66.462120</td>\n",
       "      <td>56.094507</td>\n",
       "      <td>54.587915</td>\n",
       "      <td>44.765223</td>\n",
       "      <td>44.744274</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>Ac3_conf-1-retry-1</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>18</td>\n",
       "      <td>17</td>\n",
       "      <td>-1094.998996</td>\n",
       "      <td>-1094.918626</td>\n",
       "      <td>-1094.858317</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.060309</td>\n",
       "      <td>0.057109</td>\n",
       "      <td>0.125296</td>\n",
       "      <td>-1094.915427</td>\n",
       "      <td>-0.36188</td>\n",
       "      <td>-0.06089</td>\n",
       "      <td>0.30099</td>\n",
       "      <td>-0.211385</td>\n",
       "      <td>0.07423</td>\n",
       "      <td>94.063146</td>\n",
       "      <td>96.849174</td>\n",
       "      <td>81.827061</td>\n",
       "      <td>87.757195</td>\n",
       "      <td>65.573786</td>\n",
       "      <td>76.298048</td>\n",
       "      <td>49.630777</td>\n",
       "      <td>63.915160</td>\n",
       "      <td>38.442291</td>\n",
       "      <td>52.798166</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>Ac4_conf-1</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>12</td>\n",
       "      <td>11</td>\n",
       "      <td>-535.337926</td>\n",
       "      <td>-535.225097</td>\n",
       "      <td>-535.178639</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.046458</td>\n",
       "      <td>0.045410</td>\n",
       "      <td>0.148700</td>\n",
       "      <td>-535.224049</td>\n",
       "      <td>-0.29077</td>\n",
       "      <td>-0.02232</td>\n",
       "      <td>0.26845</td>\n",
       "      <td>-0.156545</td>\n",
       "      <td>0.04564</td>\n",
       "      <td>93.969525</td>\n",
       "      <td>96.645790</td>\n",
       "      <td>82.129835</td>\n",
       "      <td>87.705105</td>\n",
       "      <td>66.497504</td>\n",
       "      <td>77.011323</td>\n",
       "      <td>50.965570</td>\n",
       "      <td>65.365845</td>\n",
       "      <td>40.058035</td>\n",
       "      <td>53.535240</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>Ac4_conf-2</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>12</td>\n",
       "      <td>11</td>\n",
       "      <td>-535.337585</td>\n",
       "      <td>-535.225217</td>\n",
       "      <td>-535.178400</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.046817</td>\n",
       "      <td>0.045629</td>\n",
       "      <td>0.148536</td>\n",
       "      <td>-535.224029</td>\n",
       "      <td>-0.28962</td>\n",
       "      <td>-0.02208</td>\n",
       "      <td>0.26754</td>\n",
       "      <td>-0.155850</td>\n",
       "      <td>0.04539</td>\n",
       "      <td>93.992123</td>\n",
       "      <td>96.703900</td>\n",
       "      <td>82.155880</td>\n",
       "      <td>87.820680</td>\n",
       "      <td>66.695843</td>\n",
       "      <td>77.111889</td>\n",
       "      <td>51.210166</td>\n",
       "      <td>65.472419</td>\n",
       "      <td>40.411055</td>\n",
       "      <td>53.639206</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>Ac4_conf-3</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>12</td>\n",
       "      <td>11</td>\n",
       "      <td>-535.335345</td>\n",
       "      <td>-535.222985</td>\n",
       "      <td>-535.176423</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.046562</td>\n",
       "      <td>0.045729</td>\n",
       "      <td>0.148160</td>\n",
       "      <td>-535.222152</td>\n",
       "      <td>-0.30887</td>\n",
       "      <td>-0.02587</td>\n",
       "      <td>0.28300</td>\n",
       "      <td>-0.167370</td>\n",
       "      <td>0.04949</td>\n",
       "      <td>94.079287</td>\n",
       "      <td>96.713585</td>\n",
       "      <td>82.977927</td>\n",
       "      <td>88.385532</td>\n",
       "      <td>68.621499</td>\n",
       "      <td>78.664146</td>\n",
       "      <td>54.000885</td>\n",
       "      <td>68.009807</td>\n",
       "      <td>43.570775</td>\n",
       "      <td>56.328363</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>Ac4_conf-4</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>12</td>\n",
       "      <td>11</td>\n",
       "      <td>-535.334741</td>\n",
       "      <td>-535.222695</td>\n",
       "      <td>-535.175815</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.046881</td>\n",
       "      <td>0.045852</td>\n",
       "      <td>0.148159</td>\n",
       "      <td>-535.221667</td>\n",
       "      <td>-0.31048</td>\n",
       "      <td>-0.02684</td>\n",
       "      <td>0.28364</td>\n",
       "      <td>-0.168660</td>\n",
       "      <td>0.05014</td>\n",
       "      <td>94.027634</td>\n",
       "      <td>96.694215</td>\n",
       "      <td>82.562834</td>\n",
       "      <td>88.268329</td>\n",
       "      <td>67.782516</td>\n",
       "      <td>78.458358</td>\n",
       "      <td>53.141306</td>\n",
       "      <td>67.836843</td>\n",
       "      <td>42.811588</td>\n",
       "      <td>56.191034</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>Ac5_conf-1</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>12</td>\n",
       "      <td>24</td>\n",
       "      <td>1</td>\n",
       "      <td>-538.739300</td>\n",
       "      <td>-538.575959</td>\n",
       "      <td>-538.526495</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.049465</td>\n",
       "      <td>0.048124</td>\n",
       "      <td>0.200661</td>\n",
       "      <td>-538.574618</td>\n",
       "      <td>-0.30375</td>\n",
       "      <td>0.01260</td>\n",
       "      <td>0.31635</td>\n",
       "      <td>-0.145575</td>\n",
       "      <td>0.03349</td>\n",
       "      <td>96.264850</td>\n",
       "      <td>99.970945</td>\n",
       "      <td>88.947129</td>\n",
       "      <td>98.814950</td>\n",
       "      <td>76.246834</td>\n",
       "      <td>92.470575</td>\n",
       "      <td>62.492429</td>\n",
       "      <td>78.988655</td>\n",
       "      <td>51.656089</td>\n",
       "      <td>60.988998</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>Ac5_conf-2</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>12</td>\n",
       "      <td>24</td>\n",
       "      <td>1</td>\n",
       "      <td>-538.737722</td>\n",
       "      <td>-538.574144</td>\n",
       "      <td>-538.524868</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.049276</td>\n",
       "      <td>0.047978</td>\n",
       "      <td>0.200779</td>\n",
       "      <td>-538.572847</td>\n",
       "      <td>-0.30391</td>\n",
       "      <td>0.00976</td>\n",
       "      <td>0.31367</td>\n",
       "      <td>-0.147075</td>\n",
       "      <td>0.03448</td>\n",
       "      <td>95.645015</td>\n",
       "      <td>99.970945</td>\n",
       "      <td>87.426748</td>\n",
       "      <td>98.504037</td>\n",
       "      <td>75.021417</td>\n",
       "      <td>91.903494</td>\n",
       "      <td>61.682352</td>\n",
       "      <td>78.593808</td>\n",
       "      <td>51.308888</td>\n",
       "      <td>60.729083</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>Ac5_conf-3</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>12</td>\n",
       "      <td>24</td>\n",
       "      <td>1</td>\n",
       "      <td>-538.736231</td>\n",
       "      <td>-538.573493</td>\n",
       "      <td>-538.523564</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.049929</td>\n",
       "      <td>0.048333</td>\n",
       "      <td>0.200488</td>\n",
       "      <td>-538.571897</td>\n",
       "      <td>-0.29989</td>\n",
       "      <td>0.01922</td>\n",
       "      <td>0.31911</td>\n",
       "      <td>-0.140335</td>\n",
       "      <td>0.03086</td>\n",
       "      <td>95.829029</td>\n",
       "      <td>99.970945</td>\n",
       "      <td>88.055085</td>\n",
       "      <td>98.741698</td>\n",
       "      <td>75.548458</td>\n",
       "      <td>92.303896</td>\n",
       "      <td>61.883270</td>\n",
       "      <td>78.995061</td>\n",
       "      <td>51.141689</td>\n",
       "      <td>61.025852</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "              log_name  C4  C1  O3  H5  O2  E_spc (Hartree)  \\\n",
       "0          Ac1_clust-1   3   2   1  13  12      -543.543441   \n",
       "1         Ac1_clust-10   3   2   1  13  12      -543.537866   \n",
       "2         Ac1_clust-11   3   2   1  13  12      -543.539014   \n",
       "3         Ac1_clust-12   3   2   1  13  12      -543.540547   \n",
       "4         Ac1_clust-13   3   2   1  13  12      -543.538204   \n",
       "5         Ac1_clust-14   3   2   1  13  12      -543.539852   \n",
       "6         Ac1_clust-15   3   2   1  13  12      -543.539979   \n",
       "7         Ac1_clust-16   3   2   1  13  12      -543.537734   \n",
       "8         Ac1_clust-17   3   2   1  13  12      -543.540591   \n",
       "9         Ac1_clust-18   3   2   1  13  12      -543.542172   \n",
       "10        Ac1_clust-19   3   2   1  13  12      -543.542868   \n",
       "11         Ac1_clust-2   3   2   1  13  12      -543.542563   \n",
       "12        Ac1_clust-20   3   2   1  13  12      -543.543390   \n",
       "13        Ac1_clust-21   3   2   1  13  12      -543.539306   \n",
       "14        Ac1_clust-22   3   2   1  13  12      -543.540979   \n",
       "15        Ac1_clust-23   3   2   1  13  12      -543.543303   \n",
       "16        Ac1_clust-24   3   2   1  13  12      -543.543285   \n",
       "17        Ac1_clust-25   3   2   1  13  12      -543.540398   \n",
       "18        Ac1_clust-26   3   2   1  13  12      -543.541838   \n",
       "19        Ac1_clust-27   3   2   1  13  12      -543.541799   \n",
       "20        Ac1_clust-28   3   2   1  13  12      -543.543272   \n",
       "21        Ac1_clust-29   3   2   1  13  12      -543.539281   \n",
       "22         Ac1_clust-3   3   2   1  13  12      -543.542662   \n",
       "23        Ac1_clust-30   3   2   1  13  12      -543.542337   \n",
       "24        Ac1_clust-31   3   2   1  13  12      -543.543133   \n",
       "25        Ac1_clust-32   3   2   1  13  12      -543.540380   \n",
       "26        Ac1_clust-33   3   2   1  13  12      -543.541991   \n",
       "27        Ac1_clust-34   3   2   1  13  12      -543.541087   \n",
       "28        Ac1_clust-35   3   2   1  13  12      -543.540426   \n",
       "29        Ac1_clust-36   3   2   1  13  12      -543.542895   \n",
       "30        Ac1_clust-37   3   2   1  13  12      -543.542554   \n",
       "31        Ac1_clust-38   3   2   1  13  12      -543.541856   \n",
       "32        Ac1_clust-39   3   2   1  13  12      -543.545185   \n",
       "33         Ac1_clust-4   3   2   1  13  12      -543.540252   \n",
       "34        Ac1_clust-40   3   2   1  13  12      -543.544028   \n",
       "35        Ac1_clust-41   3   2   1  13  12      -543.541902   \n",
       "36        Ac1_clust-42   3   2   1  13  12      -543.544019   \n",
       "37        Ac1_clust-43   3   2   1  13  12      -543.543160   \n",
       "38        Ac1_clust-44   3   2   1  13  12      -543.543047   \n",
       "39        Ac1_clust-45   3   2   1  13  12      -543.542228   \n",
       "40         Ac1_clust-5   3   2   1  13  12      -543.540378   \n",
       "41         Ac1_clust-6   3   2   1  13  12      -543.538705   \n",
       "42         Ac1_clust-7   3   2   1  13  12      -543.544441   \n",
       "43         Ac1_clust-8   3   2   1  13  12      -543.540667   \n",
       "44         Ac1_clust-9   3   2   1  13  12      -543.544900   \n",
       "45          Ac2_conf-1   3   2   1  13  12      -630.269945   \n",
       "46          Ac2_conf-2   3   2   1  13  12      -630.269428   \n",
       "47          Ac2_conf-3   3   2   1  13  12      -630.267361   \n",
       "48          Ac2_conf-4   3   2   1  13  12      -630.267558   \n",
       "49          Ac2_conf-5   3   2   1  13  12      -630.267363   \n",
       "50          Ac2_conf-6   3   2   1  13  12      -630.267815   \n",
       "51          Ac2_conf-7   3   2   1  13  12      -630.266133   \n",
       "52  Ac3_conf-1-retry-1   3   2   1  18  17     -1094.998996   \n",
       "53          Ac4_conf-1   3   2   1  12  11      -535.337926   \n",
       "54          Ac4_conf-2   3   2   1  12  11      -535.337585   \n",
       "55          Ac4_conf-3   3   2   1  12  11      -535.335345   \n",
       "56          Ac4_conf-4   3   2   1  12  11      -535.334741   \n",
       "57          Ac5_conf-1   3   2  12  24   1      -538.739300   \n",
       "58          Ac5_conf-2   3   2  12  24   1      -538.737722   \n",
       "59          Ac5_conf-3   3   2  12  24   1      -538.736231   \n",
       "\n",
       "    G(T)_spc(Hartree)  H_spc(Hartree)       T       T*S    T*qh_S  \\\n",
       "0         -543.291813     -543.235970  298.15  0.055843  0.054099   \n",
       "1         -543.292382     -543.230502  298.15  0.061880  0.057455   \n",
       "2         -543.290972     -543.231499  298.15  0.059473  0.056151   \n",
       "3         -543.294717     -543.233299  298.15  0.061417  0.057290   \n",
       "4         -543.290149     -543.230894  298.15  0.059255  0.055999   \n",
       "5         -543.290798     -543.232240  298.15  0.058558  0.055342   \n",
       "6         -543.290484     -543.232198  298.15  0.058285  0.055207   \n",
       "7         -543.289007     -543.230323  298.15  0.058684  0.055758   \n",
       "8         -543.291636     -543.232992  298.15  0.058644  0.055477   \n",
       "9         -543.294049     -543.234779  298.15  0.059269  0.055892   \n",
       "10        -543.295050     -543.235277  298.15  0.059773  0.056092   \n",
       "11        -543.294733     -543.235274  298.15  0.059459  0.056186   \n",
       "12        -543.297050     -543.236370  298.15  0.060680  0.057007   \n",
       "13        -543.293001     -543.232218  298.15  0.060783  0.057056   \n",
       "14        -543.295170     -543.234094  298.15  0.061076  0.057586   \n",
       "15        -543.296316     -543.235978  298.15  0.060339  0.056820   \n",
       "16        -543.297456     -543.236205  298.15  0.061251  0.057448   \n",
       "17        -543.293432     -543.233291  298.15  0.060141  0.056678   \n",
       "18        -543.295284     -543.234540  298.15  0.060744  0.056975   \n",
       "19        -543.295168     -543.234503  298.15  0.060665  0.057035   \n",
       "20        -543.296356     -543.235945  298.15  0.060411  0.056814   \n",
       "21        -543.292915     -543.232063  298.15  0.060852  0.057031   \n",
       "22        -543.294937     -543.235257  298.15  0.059680  0.056078   \n",
       "23        -543.295885     -543.235197  298.15  0.060688  0.056810   \n",
       "24        -543.295555     -543.235710  298.15  0.059844  0.056304   \n",
       "25        -543.292193     -543.233102  298.15  0.059091  0.056144   \n",
       "26        -543.296076     -543.234837  298.15  0.061239  0.057483   \n",
       "27        -543.295056     -543.234205  298.15  0.060850  0.057412   \n",
       "28        -543.293601     -543.233303  298.15  0.060297  0.056674   \n",
       "29        -543.296087     -543.235798  298.15  0.060289  0.056641   \n",
       "30        -543.294498     -543.235006  298.15  0.059491  0.055759   \n",
       "31        -543.295532     -543.234542  298.15  0.060990  0.057175   \n",
       "32        -543.299024     -543.238374  298.15  0.060650  0.057262   \n",
       "33        -543.291367     -543.232794  298.15  0.058573  0.055466   \n",
       "34        -543.298490     -543.237245  298.15  0.061245  0.057708   \n",
       "35        -543.295897     -543.234721  298.15  0.061176  0.057436   \n",
       "36        -543.298587     -543.237243  298.15  0.061344  0.057695   \n",
       "37        -543.296160     -543.236034  298.15  0.060126  0.056414   \n",
       "38        -543.296669     -543.235866  298.15  0.060803  0.056983   \n",
       "39        -543.295754     -543.234931  298.15  0.060823  0.056828   \n",
       "40        -543.294136     -543.233359  298.15  0.060777  0.057205   \n",
       "41        -543.290925     -543.231515  298.15  0.059411  0.056112   \n",
       "42        -543.295577     -543.236983  298.15  0.058595  0.055494   \n",
       "43        -543.290926     -543.233199  298.15  0.057727  0.055186   \n",
       "44        -543.295668     -543.237473  298.15  0.058196  0.055132   \n",
       "45        -630.104409     -630.047973  298.15  0.056436  0.053883   \n",
       "46        -630.102913     -630.047195  298.15  0.055718  0.053173   \n",
       "47        -630.101403     -630.045137  298.15  0.056266  0.053437   \n",
       "48        -630.100004     -630.045318  298.15  0.054687  0.052649   \n",
       "49        -630.101405     -630.045139  298.15  0.056267  0.053438   \n",
       "50        -630.101856     -630.045895  298.15  0.055961  0.053757   \n",
       "51        -630.098789     -630.043902  298.15  0.054888  0.052778   \n",
       "52       -1094.918626    -1094.858317  298.15  0.060309  0.057109   \n",
       "53        -535.225097     -535.178639  298.15  0.046458  0.045410   \n",
       "54        -535.225217     -535.178400  298.15  0.046817  0.045629   \n",
       "55        -535.222985     -535.176423  298.15  0.046562  0.045729   \n",
       "56        -535.222695     -535.175815  298.15  0.046881  0.045852   \n",
       "57        -538.575959     -538.526495  298.15  0.049465  0.048124   \n",
       "58        -538.574144     -538.524868  298.15  0.049276  0.047978   \n",
       "59        -538.573493     -538.523564  298.15  0.049929  0.048333   \n",
       "\n",
       "    ZPE(Hartree)  qh_G(T)_spc(Hartree)     HOMO     LUMO        η         μ  \\\n",
       "0       0.292507           -543.290069 -0.35353  0.03938  0.39291 -0.157075   \n",
       "1       0.291621           -543.287958 -0.35342  0.04394  0.39736 -0.154740   \n",
       "2       0.292038           -543.287650 -0.35148  0.04371  0.39519 -0.153885   \n",
       "3       0.291455           -543.290589 -0.35482  0.04101  0.39583 -0.156905   \n",
       "4       0.291839           -543.286894 -0.35491  0.03949  0.39440 -0.157710   \n",
       "5       0.292347           -543.287582 -0.35479  0.04148  0.39627 -0.156655   \n",
       "6       0.292559           -543.287406 -0.35389  0.03735  0.39124 -0.158270   \n",
       "7       0.291958           -543.286081 -0.35407  0.03786  0.39193 -0.158105   \n",
       "8       0.292298           -543.288469 -0.35321  0.03681  0.39002 -0.158200   \n",
       "9       0.291974           -543.290671 -0.35763  0.04185  0.39948 -0.157890   \n",
       "10      0.292182           -543.291369 -0.35484  0.03948  0.39432 -0.157680   \n",
       "11      0.291754           -543.291460 -0.35712  0.04151  0.39863 -0.157805   \n",
       "12      0.291289           -543.293378 -0.35779  0.04116  0.39895 -0.158315   \n",
       "13      0.291342           -543.289274 -0.35695  0.04621  0.40316 -0.155370   \n",
       "14      0.290966           -543.291680 -0.35822  0.04324  0.40146 -0.157490   \n",
       "15      0.291640           -543.292798 -0.35378  0.03995  0.39373 -0.156915   \n",
       "16      0.291222           -543.293653 -0.35472  0.04254  0.39726 -0.156090   \n",
       "17      0.291443           -543.289969 -0.35726  0.04294  0.40020 -0.157160   \n",
       "18      0.291591           -543.291515 -0.35269  0.04413  0.39682 -0.154280   \n",
       "19      0.291599           -543.291539 -0.35218  0.04147  0.39365 -0.155355   \n",
       "20      0.291640           -543.292759 -0.35429  0.03975  0.39404 -0.157270   \n",
       "21      0.291519           -543.289094 -0.35344  0.04254  0.39598 -0.155450   \n",
       "22      0.291931           -543.291335 -0.35517  0.04059  0.39576 -0.157290   \n",
       "23      0.291477           -543.292008 -0.35996  0.04574  0.40570 -0.157110   \n",
       "24      0.291875           -543.292014 -0.35420  0.03952  0.39372 -0.157340   \n",
       "25      0.291767           -543.289246 -0.35510  0.04221  0.39731 -0.156445   \n",
       "26      0.291269           -543.292320 -0.35273  0.04448  0.39721 -0.154125   \n",
       "27      0.290984           -543.291618 -0.35779  0.04532  0.40311 -0.156235   \n",
       "28      0.291494           -543.289978 -0.35744  0.04119  0.39863 -0.158125   \n",
       "29      0.291449           -543.292439 -0.35664  0.04300  0.39964 -0.156820   \n",
       "30      0.292213           -543.290766 -0.35334  0.04101  0.39435 -0.156165   \n",
       "31      0.291582           -543.291716 -0.35331  0.04353  0.39684 -0.154890   \n",
       "32      0.290892           -543.295637 -0.35441  0.04263  0.39704 -0.155890   \n",
       "33      0.292083           -543.288260 -0.35584  0.03669  0.39253 -0.159575   \n",
       "34      0.290777           -543.294954 -0.35836  0.04574  0.40410 -0.156310   \n",
       "35      0.291295           -543.292157 -0.35118  0.04327  0.39445 -0.153955   \n",
       "36      0.290735           -543.294939 -0.35506  0.04581  0.40087 -0.154625   \n",
       "37      0.291510           -543.292448 -0.35754  0.04282  0.40036 -0.157360   \n",
       "38      0.291484           -543.292850 -0.35487  0.04231  0.39718 -0.156280   \n",
       "39      0.291666           -543.291759 -0.35373  0.04046  0.39419 -0.156635   \n",
       "40      0.291223           -543.290564 -0.35717  0.04536  0.40253 -0.155905   \n",
       "41      0.291676           -543.287627 -0.35514  0.04239  0.39753 -0.156375   \n",
       "42      0.292165           -543.292476 -0.35179  0.03966  0.39145 -0.156065   \n",
       "43      0.292124           -543.288385 -0.35236  0.03685  0.38921 -0.157755   \n",
       "44      0.292171           -543.292604 -0.35484  0.03908  0.39392 -0.157880   \n",
       "45      0.207385           -630.101857 -0.33121  0.02970  0.36091 -0.150755   \n",
       "46      0.207811           -630.100368 -0.33516  0.03818  0.37334 -0.148490   \n",
       "47      0.207749           -630.098574 -0.32994  0.03761  0.36755 -0.146165   \n",
       "48      0.207938           -630.097967 -0.33296  0.03323  0.36619 -0.149865   \n",
       "49      0.207748           -630.098576 -0.32995  0.03761  0.36756 -0.146170   \n",
       "50      0.207321           -630.099652 -0.32750  0.02678  0.35428 -0.150360   \n",
       "51      0.207870           -630.096679 -0.33084  0.03289  0.36373 -0.148975   \n",
       "52      0.125296          -1094.915427 -0.36188 -0.06089  0.30099 -0.211385   \n",
       "53      0.148700           -535.224049 -0.29077 -0.02232  0.26845 -0.156545   \n",
       "54      0.148536           -535.224029 -0.28962 -0.02208  0.26754 -0.155850   \n",
       "55      0.148160           -535.222152 -0.30887 -0.02587  0.28300 -0.167370   \n",
       "56      0.148159           -535.221667 -0.31048 -0.02684  0.28364 -0.168660   \n",
       "57      0.200661           -538.574618 -0.30375  0.01260  0.31635 -0.145575   \n",
       "58      0.200779           -538.572847 -0.30391  0.00976  0.31367 -0.147075   \n",
       "59      0.200488           -538.571897 -0.29989  0.01922  0.31911 -0.140335   \n",
       "\n",
       "          ω  %Vbur_C1_2.0Å  %Vbur_C4_2.0Å  %Vbur_C1_2.5Å  %Vbur_C4_2.5Å  \\\n",
       "0   0.03140      96.871772      97.691761      90.127295      84.967118   \n",
       "1   0.03013      94.473140      97.536803      82.479815      85.004558   \n",
       "2   0.02996      94.521565      98.276085      82.623063      87.275361   \n",
       "3   0.03110      96.064695      97.136493      85.509181      82.992577   \n",
       "4   0.03153      95.454545      97.520661      86.689348      85.657312   \n",
       "5   0.03096      95.751550      97.184917      85.069671      82.927465   \n",
       "6   0.03201      95.312500      97.255940      85.675218      85.641034   \n",
       "7   0.03189      95.509427      97.433497      86.230303      85.658940   \n",
       "8   0.03208      96.439179      97.294680      87.548834      83.817880   \n",
       "9   0.03120      96.600594      97.427040      87.545579      83.977406   \n",
       "10  0.03153      96.148631      97.243027      86.515171      84.332270   \n",
       "11  0.03124      96.529571      97.420584      87.604180      84.088097   \n",
       "12  0.03141      94.305269      97.562629      83.720211      84.659461   \n",
       "13  0.02994      94.050232      97.962939      82.155880      86.192864   \n",
       "14  0.03089      93.934013      98.573089      82.175413      87.278617   \n",
       "15  0.03127      96.025956      97.246255      86.324717      84.389243   \n",
       "16  0.03067      95.674070      97.136493      84.851543      82.966532   \n",
       "17  0.03086      94.298812      97.523889      83.549290      83.480922   \n",
       "18  0.02999      94.502195      97.707903      82.515627      85.305704   \n",
       "19  0.03066      94.373063      97.598140      82.325173      83.974150   \n",
       "20  0.03138      96.096978      97.249483      86.389829      84.402266   \n",
       "21  0.03051      95.615961      97.252712      84.880844      83.085363   \n",
       "22  0.03126      95.848399      97.159091      85.282914      82.894908   \n",
       "23  0.03042      93.914644      97.972624      82.094023      85.444068   \n",
       "24  0.03144      96.058239      97.320506      86.326345      85.123388   \n",
       "25  0.03080      96.523115      97.388301      87.402331      84.110887   \n",
       "26  0.02990      94.405346      97.688533      82.421214      85.258497   \n",
       "27  0.03028      93.930785      97.833807      82.102162      84.197161   \n",
       "28  0.03136      94.260072      97.510976      83.729978      84.643183   \n",
       "29  0.03077      94.285899      97.504520      83.645331      83.449993   \n",
       "30  0.03092      95.777376      97.213972      84.932934      83.047923   \n",
       "31  0.03023      94.547392      97.827350      82.701198      86.098450   \n",
       "32  0.03060      94.266529      97.491606      83.596497      83.428832   \n",
       "33  0.03244      96.374613      97.356018      87.661154      84.747363   \n",
       "34  0.03023      93.930785      97.898373      82.071233      84.177627   \n",
       "35  0.03004      94.415031      97.611054      82.435864      84.003451   \n",
       "36  0.02982      93.917872      97.879003      82.087511      84.177627   \n",
       "37  0.03092      94.318182      97.546488      83.591613      83.469527   \n",
       "38  0.03075      95.664385      97.204287      84.866194      83.002344   \n",
       "39  0.03112      95.845170      97.210744      84.866194      83.034900   \n",
       "40  0.03019      93.914644      97.930656      82.165647      84.211811   \n",
       "41  0.03076      94.272986      97.533574      83.554174      83.479294   \n",
       "42  0.03111      94.282670      97.510976      83.650215      83.454877   \n",
       "43  0.03197      96.833032      97.404442      88.313908      84.719690   \n",
       "44  0.03164      94.305269      97.420584      83.786951      83.410926   \n",
       "45  0.03149      93.924329      97.281767      81.517776      82.531905   \n",
       "46  0.02953      93.969525      96.868543      82.756544      82.629574   \n",
       "47  0.02906      93.898502      96.629649      81.817294      82.110301   \n",
       "48  0.03067      94.508652      96.923425      84.006707      82.601901   \n",
       "49  0.02906      93.892045      96.600594      81.840083      82.113556   \n",
       "50  0.03191      93.927557      97.756327      81.582888      83.143964   \n",
       "51  0.03051      95.354468      96.723270      85.053392      82.134718   \n",
       "52  0.07423      94.063146      96.849174      81.827061      87.757195   \n",
       "53  0.04564      93.969525      96.645790      82.129835      87.705105   \n",
       "54  0.04539      93.992123      96.703900      82.155880      87.820680   \n",
       "55  0.04949      94.079287      96.713585      82.977927      88.385532   \n",
       "56  0.05014      94.027634      96.694215      82.562834      88.268329   \n",
       "57  0.03349      96.264850      99.970945      88.947129      98.814950   \n",
       "58  0.03448      95.645015      99.970945      87.426748      98.504037   \n",
       "59  0.03086      95.829029      99.970945      88.055085      98.741698   \n",
       "\n",
       "    %Vbur_C1_3.0Å  %Vbur_C4_3.0Å  %Vbur_C1_3.5Å  %Vbur_C4_3.5Å  %Vbur_C1_4.0Å  \\\n",
       "0       78.622244      71.062090      65.065924      60.080251      54.098520   \n",
       "1       65.471357      71.097475      48.637835      59.546217      37.247455   \n",
       "2       65.543057      75.093117      49.114214      64.315831      38.336773   \n",
       "3       69.311494      67.682881      52.907193      54.992080      40.855627   \n",
       "4       72.240018      72.403903      56.592434      60.887416      44.779576   \n",
       "5       69.691411      67.819763      53.831998      55.741008      42.008954   \n",
       "6       71.004358      73.308068      55.780609      62.845928      44.497936   \n",
       "7       71.755810      73.658187      56.437523      63.144102      45.396779   \n",
       "8       73.047341      69.557323      57.167234      58.266167      44.990224   \n",
       "9       72.267022      69.966105      56.176039      58.693044      43.969958   \n",
       "10      71.450387      70.174687      55.879612      58.273737      44.008364   \n",
       "11      72.508194      69.796633      56.595928      57.907426      44.416082   \n",
       "12      68.408261      70.233351      52.520499      58.075731      40.430063   \n",
       "13      65.446216      72.693497      49.033847      60.806467      37.488750   \n",
       "14      65.275812      73.606973      48.487001      61.602567      37.022454   \n",
       "15      71.022050      70.248249      54.830181      58.241125      42.429086   \n",
       "16      68.685749      67.685675      51.953853      54.947820      39.502514   \n",
       "17      67.667052      67.884945      51.171147      55.038087      38.671560   \n",
       "18      65.424799      70.882375      48.354803      58.589382      36.450251   \n",
       "19      65.300022      68.510690      48.158545      56.030446      35.810937   \n",
       "20      71.059297      70.259423      54.876188      58.257431      42.691329   \n",
       "21      68.728583      67.777861      52.009761      55.218622      39.272081   \n",
       "22      70.025700      67.861666      54.470858      55.788180      42.924477   \n",
       "23      65.173383      70.910310      48.196981      58.525904      36.293526   \n",
       "24      71.033224      71.776296      54.935007      60.349306      42.658742   \n",
       "25      72.154350      69.818050      55.681024      57.927809      42.837968   \n",
       "26      65.464839      70.875857      48.358298      58.584141      36.436286   \n",
       "27      65.205974      68.565629      48.060706      55.528443      35.649556   \n",
       "28      68.436196      70.216590      52.546124      58.081555      40.442089   \n",
       "29      67.763893      67.917536      51.188036      55.133596      38.661861   \n",
       "30      68.728583      67.851423      51.982389      55.608810      39.265098   \n",
       "31      65.690182      72.378762      49.055395      60.650391      37.481767   \n",
       "32      67.709885      67.843973      51.158335      54.993245      38.623844   \n",
       "33      73.489645      71.243668      58.972000      60.075009      48.036280   \n",
       "34      65.191076      68.569353      48.079342      55.467294      35.652272   \n",
       "35      65.381034      68.438059      48.171939      55.431187      35.713953   \n",
       "36      65.157554      68.529313      48.030423      55.466129      35.613090   \n",
       "37      67.709885      67.972475      51.149599      55.570956      38.668068   \n",
       "38      68.655952      67.694055      51.934635      54.914624      39.220098   \n",
       "39      68.666195      67.815107      51.924734      55.541255      39.237167   \n",
       "40      65.156622      68.852428      48.059542      56.406658      36.030507   \n",
       "41      67.711748      67.884945      51.245108      55.025275      39.248805   \n",
       "42      68.602875      68.022758      53.266516      55.741008      42.029902   \n",
       "43      74.498100      71.018325      59.930581      60.167606      49.029390   \n",
       "44      69.478173      68.065591      54.788250      56.226123      43.624697   \n",
       "45      64.296223      66.212567      46.937314      53.226332      34.445022   \n",
       "46      66.687463      66.572929      50.504915      53.459281      38.566430   \n",
       "47      65.660384      66.149248      49.481690      53.223421      37.589225   \n",
       "48      69.803151      66.763819      55.190668      54.673523      43.963364   \n",
       "49      65.680870      66.148316      49.474119      53.219926      37.594656   \n",
       "50      64.328814      66.801065      46.763185      54.215780      34.296055   \n",
       "51      70.949419      66.462120      56.094507      54.587915      44.765223   \n",
       "52      65.573786      76.298048      49.630777      63.915160      38.442291   \n",
       "53      66.497504      77.011323      50.965570      65.365845      40.058035   \n",
       "54      66.695843      77.111889      51.210166      65.472419      40.411055   \n",
       "55      68.621499      78.664146      54.000885      68.009807      43.570775   \n",
       "56      67.782516      78.458358      53.141306      67.836843      42.811588   \n",
       "57      76.246834      92.470575      62.492429      78.988655      51.656089   \n",
       "58      75.021417      91.903494      61.682352      78.593808      51.308888   \n",
       "59      75.548458      92.303896      61.883270      78.995061      51.141689   \n",
       "\n",
       "    %Vbur_C4_4.0Å  \n",
       "0       49.841723  \n",
       "1       48.395118  \n",
       "2       53.410325  \n",
       "3       43.393489  \n",
       "4       49.495686  \n",
       "5       44.794705  \n",
       "6       51.945100  \n",
       "7       52.466483  \n",
       "8       47.251102  \n",
       "9       47.363990  \n",
       "10      46.574545  \n",
       "11      46.173810  \n",
       "12      46.074111  \n",
       "13      48.874992  \n",
       "14      49.866163  \n",
       "15      46.225405  \n",
       "16      42.999736  \n",
       "17      43.302712  \n",
       "18      46.410837  \n",
       "19      44.851732  \n",
       "20      46.405794  \n",
       "21      44.189529  \n",
       "22      45.247036  \n",
       "23      46.370880  \n",
       "24      48.787707  \n",
       "25      46.001179  \n",
       "26      46.404242  \n",
       "27      43.730991  \n",
       "28      46.059757  \n",
       "29      43.705000  \n",
       "30      44.616644  \n",
       "31      48.883915  \n",
       "32      43.012150  \n",
       "33      49.324219  \n",
       "34      43.351204  \n",
       "35      43.334523  \n",
       "36      43.320945  \n",
       "37      44.528583  \n",
       "38      42.991978  \n",
       "39      44.553799  \n",
       "40      45.309881  \n",
       "41      43.362066  \n",
       "42      44.817594  \n",
       "43      49.624092  \n",
       "44      45.879756  \n",
       "45      41.993436  \n",
       "46      42.267705  \n",
       "47      42.066756  \n",
       "48      44.751645  \n",
       "49      42.083049  \n",
       "50      44.145304  \n",
       "51      44.744274  \n",
       "52      52.798166  \n",
       "53      53.535240  \n",
       "54      53.639206  \n",
       "55      56.328363  \n",
       "56      56.191034  \n",
       "57      60.988998  \n",
       "58      60.729083  \n",
       "59      61.025852  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "#this box has functions to choose from\n",
    "df = atom_map_df\n",
    "\n",
    "#---------------GoodVibes Engergies---------------\n",
    "#uses the GoodVibes 2021 Branch (Jupyter Notebook Compatible)\n",
    "#calculates the quasi harmonic corrected G(T) and single point corrected G(T) as well as other thermodynamic properties\n",
    "#inputs: dataframe, temperature\n",
    "df = gp.get_goodvibes_e(df, 298.15)\n",
    "\n",
    "#---------------Frontier Orbitals-----------------\n",
    "#E(HOMO), E(LUMO), mu(chemical potential or negative of molecular electronegativity), eta(hardness/softness), omega(electrophilicity index)\n",
    "df = gp.get_frontierorbs(df)\n",
    "\n",
    "#---------------Vbur Scan-------------------------\n",
    "#uses morfeus to calculate the buried volume at a series of radii (including hydrogens)\n",
    "#inputs: dataframe, list of atoms, start_radius, end_radius, and step_size\n",
    "#if you only want a single radius, put the same value for start_radius and end_radius (keep step_size > 0)\n",
    "vbur_list = [\"C1\", \"C4\"]\n",
    "df = gp.get_vbur_scan(df, vbur_list, 2, 4, 0.5)\n",
    "\n",
    "pd.options.display.max_columns = None\n",
    "display(df)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b2551892",
   "metadata": {},
   "source": [
    "## Save collected properties to Excel"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "2a0adc17",
   "metadata": {},
   "source": [
    "Helpful to save here in case the Notebook crashes or if you want to add more properties before post-processsing. Can be read in at 5.1.1."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "2b57cd1e",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:44:49.110762Z",
     "start_time": "2024-02-09T18:44:49.030576Z"
    }
   },
   "outputs": [],
   "source": [
    "writer = pd.ExcelWriter('All_Conformer_Properties_example.xlsx')\n",
    "df.to_excel(writer)\n",
    "writer.save()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "40ba3fdc",
   "metadata": {},
   "source": [
    "# Post-processing"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d3afca96",
   "metadata": {},
   "source": [
    "## User input for data processing"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "e9caca8e",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:44:49.358839Z",
     "start_time": "2024-02-09T18:44:49.342827Z"
    }
   },
   "outputs": [],
   "source": [
    "#for numerically named compounds, prefix is any text common to all BEFORE the number and suffix is common to all AFTER the number\n",
    "#this is a template for our files that are all named \"AcXXX_clust-X.log\" or \"AcXXX_conf-X.log\"\n",
    "prefix = \"Ac\" \n",
    "suffix = \"_\"\n",
    "\n",
    "#columns that provide atom mapping information are dropped\n",
    "atom_columns_to_drop = [\"C1\", \"O2\", \"O3\", \"C4\", \"H5\"]\n",
    "\n",
    "#title of the column for the energy you want to use for boltzmann averaging and lowest E conformer determination\n",
    "energy_col_header = \"G(T)_spc(Hartree)\"\n",
    "\n",
    "\n",
    "energy_cutoff = 4.2 #specify energy cutoff in kcal/mol to remove conformers above this value before post-processing\n",
    "verbose = False #set to true if you'd like to see info on the nunmber of conformers removed for each compound"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "f9114d73",
   "metadata": {},
   "source": [
    "### Option to import an Excel sheet if you're using properties or energies collected outside of this notebook"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d7417c8e",
   "metadata": {},
   "source": [
    "If you would like to use post-processing functionality (i.e. Boltzmann averaging, lowest E conformers, etc.) you can read in a dataframe with properties (e.g. QikProp properties) or energies (e.g. if you don't/can't run linked jobs) collected outside of this notebook. \n",
    "\n",
    "Check out the dataframe_sample.xlsx to make sure you have the desired format. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "373233c1",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-03-18T21:41:18.131523Z",
     "start_time": "2022-03-18T21:41:17.928900Z"
    }
   },
   "outputs": [],
   "source": [
    "df = pd.read_excel('All_Conformer_Properties_example.xlsx','Sheet1',index_col=0,header=0,engine='openpyxl')\n",
    "display(df.head())"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "1762410a",
   "metadata": {},
   "source": [
    "## Generating a list of compounds that have conformational ensembles"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "ace92061",
   "metadata": {},
   "source": [
    "**ONLY RUN THE AUTOMATED OR THE MANUAL CELL, NOT BOTH**"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "fcacc753",
   "metadata": {},
   "source": [
    "**AUTOMATED:** if your compounds are named consistenly, this section generates your compound list based on the similar naming structure"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "3b9da438",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:44:49.615210Z",
     "start_time": "2024-02-09T18:44:49.599224Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['1', '2', '3', '4', '5']\n"
     ]
    }
   ],
   "source": [
    "#this is a template for our files that are all named \"AcXXX_clust-X.log\"\n",
    "\n",
    "compound_list = []\n",
    "    \n",
    "for index, row in df.iterrows():\n",
    "    log_file = row['log_name'] #read file name from df\n",
    "    prefix_and_compound = log_file.split(str(suffix)) #splits to get \"AcXXX\" (entry O) (and we don't use the \"clust-X\" (entry 1))\n",
    "    compound = prefix_and_compound[0].split(str(prefix)) #splits again to get \"XXX\" (entry 1) (and we don't use the empty string \"\" (entry 0))\n",
    "    compound_list.append(compound[1])\n",
    "\n",
    "compound_list = list(set(compound_list)) #removes duplicate stuctures that result from having conformers of each\n",
    "compound_list.sort() #reorders numerically (not sure if it reorders alphabetically)\n",
    "print(compound_list)\n",
    "\n",
    "#this should generate a list that looks like this: ['24', '27', '34', '48']"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "84881515",
   "metadata": {},
   "source": [
    "**MANUAL:** if your comment naming scheme is not consistent or you have trouble with the template above, you can manually define your compound list"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "a285ed19",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2022-04-08T16:54:29.375268Z",
     "start_time": "2022-04-08T16:54:29.369283Z"
    }
   },
   "outputs": [],
   "source": [
    "compound_list = [1, 2, 3, 4, 5]"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "933362f0",
   "metadata": {},
   "source": [
    "## Post-processing to get properties for each compound"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "8c0726fc",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:44:50.200225Z",
     "start_time": "2024-02-09T18:44:49.855416Z"
    },
    "scrolled": false
   },
   "outputs": [],
   "source": [
    "all_df_master = pd.DataFrame(columns=[])\n",
    "properties_df_master = pd.DataFrame(columns=[])\n",
    "\n",
    "for compound in compound_list: \n",
    "    #defines the common start to all files using the input above \n",
    "    substring = str(prefix) + str(compound) + str(suffix)\n",
    "    \n",
    "    #makes a data frame for one compound at a time for post-processing\n",
    "    valuesdf = df[df[\"log_name\"].str.startswith(substring)]\n",
    "    valuesdf = valuesdf.drop(columns = atom_columns_to_drop)\n",
    "    valuesdf = valuesdf.reset_index(drop = True)  #you must re-index otherwise the 2nd, 3rd, etc. compounds fail\n",
    "   \n",
    "    #define columns that won't be included in summary properties or are treated differently because they don't make sense to Boltzmann average\n",
    "    non_boltz_columns = [\"G(Hartree)\",\"∆G(Hartree)\",\"∆G(kcal/mol)\", \"e^(-∆G/RT)\",\"Mole Fraction\"] #don't boltzman average columns containing these strings in the column label\n",
    "    reg_avg_columns = ['CPU_time_total(hours)', 'Wall_time_total(hours)'] #don't boltzmann average these either, we average them in case that is helpful\n",
    "    gv_extra_columns = ['E_spc (Hartree)', 'H_spc(Hartree)', 'T', 'T*S', 'T*qh_S', 'ZPE(Hartree)', 'qh_G(T)_spc(Hartree)', \"G(T)_spc(Hartree)\"]\n",
    "    gv_extra_columns.remove(str(energy_col_header))\n",
    "    \n",
    "    #calculate the summary properties based on all conformers (Boltzmann Average, Minimum, Maximum, Boltzmann Weighted Std)\n",
    "    valuesdf[\"∆G(Hartree)\"] = valuesdf[energy_col_header] - valuesdf[energy_col_header].min()\n",
    "    valuesdf[\"∆G(kcal/mol)\"] = valuesdf[\"∆G(Hartree)\"] * 627.5\n",
    "    valuesdf[\"e^(-∆G/RT)\"] = np.exp((valuesdf[\"∆G(kcal/mol)\"] * -1000) / (1.987204 * 298.15)) #R is in cal/(K*mol)\n",
    "    valuesdf[\"Mole Fraction\"] = valuesdf[\"e^(-∆G/RT)\"] / valuesdf[\"e^(-∆G/RT)\"].sum()\n",
    "    initial = len(valuesdf.index)\n",
    "    if verbose: \n",
    "        print(prefix + str(compound))\n",
    "        #display(valuesdf)\n",
    "        print(\"Total number of conformers = \", initial)\n",
    "    valuesdf.drop(valuesdf[valuesdf[\"∆G(kcal/mol)\"] >= energy_cutoff].index, inplace=True) #E cutoff applied here\n",
    "    valuesdf = valuesdf.reset_index(drop = True) #resetting indexes\n",
    "    final = len(valuesdf.index) \n",
    "    if verbose: \n",
    "        print(\"Number of conformers above \", energy_cutoff, \" kcal/mol: \", initial-final)\n",
    "    values_boltz_row = []\n",
    "    values_min_row = []\n",
    "    values_max_row = []\n",
    "    values_boltz_stdev_row =[]\n",
    "    values_range_row = []\n",
    "    values_exclude_columns = []\n",
    "    \n",
    "    for column in valuesdf:\n",
    "        if \"log_name\" in column:\n",
    "            values_boltz_row.append(\"Boltzmann Averages\")\n",
    "            values_min_row.append(\"Ensemble Minimum\")\n",
    "            values_max_row.append(\"Ensemble Maximum\")\n",
    "            values_boltz_stdev_row.append(\"Boltzmann Standard Deviation\")\n",
    "            values_range_row.append(\"Ensemble Range\")\n",
    "            values_exclude_columns.append(column) #used later to build final dataframe\n",
    "        elif any(phrase in column for phrase in non_boltz_columns) or any(phrase in column for phrase in gv_extra_columns):\n",
    "            values_boltz_row.append(\"\")\n",
    "            values_min_row.append(\"\")\n",
    "            values_max_row.append(\"\")\n",
    "            values_boltz_stdev_row.append(\"\")\n",
    "            values_range_row.append(\"\")\n",
    "        elif any(phrase in column for phrase in reg_avg_columns):\n",
    "            values_boltz_row.append(valuesdf[column].mean()) #intended to print the average CPU/wall time in the boltz column\n",
    "            values_min_row.append(\"\")\n",
    "            values_max_row.append(\"\")\n",
    "            values_boltz_stdev_row.append(\"\")\n",
    "            values_range_row.append(\"\")\n",
    "        else:\n",
    "            valuesdf[column] = pd.to_numeric(valuesdf[column]) #to hopefully solve the error that sometimes occurs where the float(Mole Fraction) cannot be mulitplied by the string(property)\n",
    "            values_boltz_row.append((valuesdf[column] * valuesdf[\"Mole Fraction\"]).sum())\n",
    "            values_min_row.append(valuesdf[column].min())\n",
    "            values_max_row.append(valuesdf[column].max())\n",
    "            values_range_row.append(valuesdf[column].max() - valuesdf[column].min())\n",
    "\n",
    "            \n",
    "            # this section generates the weighted std deviation (weighted by mole fraction) \n",
    "            # formula: https://www.statology.org/weighted-standard-deviation-excel/\n",
    "    \n",
    "            boltz = (valuesdf[column] * valuesdf[\"Mole Fraction\"]).sum() #number\n",
    "            delta_values_sq = []\n",
    "    \n",
    "            #makes a list of the \"deviation\" for each conformer           \n",
    "            for index, row in valuesdf.iterrows(): \n",
    "                value = row[column]\n",
    "                delta_value_sq = (value - boltz)**2\n",
    "                delta_values_sq.append(delta_value_sq)\n",
    "            \n",
    "            #w is list of weights (i.e. mole fractions)\n",
    "            w = list(valuesdf[\"Mole Fraction\"])\n",
    "            wstdev = np.sqrt( (np.average(delta_values_sq, weights=w)) / (((len(w)-1)/len(w))*np.sum(w)) )\n",
    "            if len(w) == 1: #if there is only one conformer in the ensemble, set the weighted standard deviation to 0 \n",
    "                wstdev = 0\n",
    "            #np.average(delta_values_sq, weights=w) generates sum of each (delta_value_sq * mole fraction)\n",
    "            \n",
    "            values_boltz_stdev_row.append(wstdev)\n",
    "            \n",
    "            \n",
    "    valuesdf.loc[len(valuesdf)] = values_boltz_row\n",
    "    valuesdf.loc[len(valuesdf)] = values_boltz_stdev_row\n",
    "    valuesdf.loc[len(valuesdf)] = values_min_row\n",
    "    valuesdf.loc[len(valuesdf)] = values_max_row\n",
    "    valuesdf.loc[len(valuesdf)] = values_range_row\n",
    "\n",
    "    #final output format is built here:\n",
    "    explicit_order_front_columns = [\"log_name\", energy_col_header,\"∆G(Hartree)\",\"∆G(kcal/mol)\",\"e^(-∆G/RT)\",\"Mole Fraction\"]\n",
    "    \n",
    "    #reorders the dataframe using front columns defined above\n",
    "    valuesdf = valuesdf[explicit_order_front_columns + [col for col in valuesdf.columns if col not in explicit_order_front_columns and col not in values_exclude_columns]]\n",
    "    \n",
    "    #determine the index of the lowest energy conformer\n",
    "    low_e_index = valuesdf[valuesdf[\"∆G(Hartree)\"] == 0].index.tolist()\n",
    "    \n",
    "    #copy the row to a new_row with the name of the log changed to Lowest E Conformer\n",
    "    new_row = valuesdf.loc[low_e_index[0]]\n",
    "    new_row['log_name'] = \"Lowest E Conformer\"   \n",
    "    valuesdf =  valuesdf.append(new_row, ignore_index=True)\n",
    "\n",
    "#------------------------------EDIT THIS SECTION IF YOU WANT A SPECIFIC CONFORMER----------------------------------  \n",
    "    #if you want all properties for a conformer with a particular property (i.e. all properties for the Vbur_min conformer)\n",
    "    #this template can be adjusted for min/max/etc. \n",
    "    \n",
    "    #find the index for the min or max column:\n",
    "    ensemble_min_index = valuesdf[valuesdf[\"log_name\"] == \"Ensemble Minimum\"].index.tolist()\n",
    "    \n",
    "    #find the min or max value of the property (based on index above)\n",
    "    #saves the value in a list (min_value) with one entry (this is why we call min_value[0])\n",
    "    min_value = valuesdf.loc[ensemble_min_index, \"%Vbur_C4_3.0Å\"].tolist()   \n",
    "    vbur_min_index = valuesdf[valuesdf[\"%Vbur_C4_3.0Å\"] == min_value[0]].index.tolist()\n",
    "    \n",
    "    #copy the row to a new_row with the name of the log changed to Property_min_conformer\n",
    "    new_row = valuesdf.loc[vbur_min_index[0]]\n",
    "    new_row['log_name'] = \"%Vbur_C4_3.0Å_min_Conformer\"   \n",
    "    valuesdf =  valuesdf.append(new_row, ignore_index=True)\n",
    "#--------------------------------------------------------------------------------------------------------------------    \n",
    "    \n",
    "    #appends the frame to the master output\n",
    "    all_df_master = pd.concat([all_df_master, valuesdf])\n",
    "    \n",
    "    #drop all the individual conformers\n",
    "    dropindex = valuesdf[valuesdf[\"log_name\"].str.startswith(substring)].index\n",
    "    valuesdf = valuesdf.drop(dropindex)\n",
    "    valuesdf = valuesdf.reset_index(drop = True)\n",
    "    \n",
    "    #display(valuesdf)   \n",
    "    \n",
    "    #drop the columns created to determine the mole fraction and some that \n",
    "    valuesdf = valuesdf.drop(columns = explicit_order_front_columns)\n",
    "    try:\n",
    "        valuesdf = valuesdf.drop(columns = gv_extra_columns)\n",
    "    except:\n",
    "        pass\n",
    "    try:\n",
    "        valuesdf = valuesdf.drop(columns = reg_avg_columns)\n",
    "    except:\n",
    "        pass\n",
    "        \n",
    "#---------------------THIS MAY NEED TO CHANGE DEPENDING ON HOW YOU LABEL YOUR COMPOUNDS------------------------------  \n",
    "    compound_name = prefix + str(compound) \n",
    "#--------------------------------------------------------------------------------------------------------------------      \n",
    "\n",
    "    properties_df = pd.DataFrame({'Compound_Name': [compound_name]})\n",
    "    \n",
    "    #builds a dataframe (for each compound) by adding summary properties as new columns\n",
    "    for (columnName, columnData) in valuesdf.iteritems():\n",
    "        #the indexes need to match the values dataframe - display it to double check if you need to make changes \n",
    "        #(uncomment the display(valuesdf) in row 124 of this cell)\n",
    "        properties_df[str(columnName) + \"_Boltz\"] = [columnData.values[0]]\n",
    "        properties_df[str(columnName) + \"_Boltz_stdev\"] = [columnData.values[1]]\n",
    "        properties_df[str(columnName) + \"_min\"] = [columnData.values[2]]\n",
    "        properties_df[str(columnName) + \"_max\"] = [columnData.values[3]]\n",
    "        properties_df[str(columnName) + \"_range\"] = [columnData.values[4]]\n",
    "        properties_df[str(columnName) + \"_low_E\"] = [columnData.values[5]]\n",
    "        \n",
    "        #if you're collecting properties for a specific conformer, add these here (note the index)\n",
    "        #example:\n",
    "        properties_df[str(columnName) + \"_V_bur_min\"] = [columnData.values[6]]\n",
    "        \n",
    "        #if you only want a table with Boltz, you can comment out the other summary properties to generate a Boltz spreadsheet\n",
    "        #of if you don't want to collect range, etc.\n",
    "    #concatenates the individual acid properties df into the master properties df\n",
    "    properties_df_master = pd.concat([properties_df_master, properties_df], axis = 0)\n",
    "\n",
    "all_df_master = all_df_master.reset_index(drop = True)\n",
    "properties_df_master = properties_df_master.reset_index(drop = True)\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "13c0d1f2",
   "metadata": {},
   "source": [
    "### Peek at your new dataframes"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "e5eff8d3",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:44:50.836381Z",
     "start_time": "2024-02-09T18:44:50.774252Z"
    },
    "run_control": {
     "marked": false
    },
    "scrolled": false
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Compound_Name</th>\n",
       "      <th>HOMO_Boltz</th>\n",
       "      <th>HOMO_Boltz_stdev</th>\n",
       "      <th>HOMO_min</th>\n",
       "      <th>HOMO_max</th>\n",
       "      <th>HOMO_range</th>\n",
       "      <th>HOMO_low_E</th>\n",
       "      <th>HOMO_V_bur_min</th>\n",
       "      <th>LUMO_Boltz</th>\n",
       "      <th>LUMO_Boltz_stdev</th>\n",
       "      <th>LUMO_min</th>\n",
       "      <th>LUMO_max</th>\n",
       "      <th>LUMO_range</th>\n",
       "      <th>LUMO_low_E</th>\n",
       "      <th>LUMO_V_bur_min</th>\n",
       "      <th>η_Boltz</th>\n",
       "      <th>η_Boltz_stdev</th>\n",
       "      <th>η_min</th>\n",
       "      <th>η_max</th>\n",
       "      <th>η_range</th>\n",
       "      <th>η_low_E</th>\n",
       "      <th>η_V_bur_min</th>\n",
       "      <th>μ_Boltz</th>\n",
       "      <th>μ_Boltz_stdev</th>\n",
       "      <th>μ_min</th>\n",
       "      <th>μ_max</th>\n",
       "      <th>μ_range</th>\n",
       "      <th>μ_low_E</th>\n",
       "      <th>μ_V_bur_min</th>\n",
       "      <th>ω_Boltz</th>\n",
       "      <th>ω_Boltz_stdev</th>\n",
       "      <th>ω_min</th>\n",
       "      <th>ω_max</th>\n",
       "      <th>ω_range</th>\n",
       "      <th>ω_low_E</th>\n",
       "      <th>ω_V_bur_min</th>\n",
       "      <th>%Vbur_C1_2.0Å_Boltz</th>\n",
       "      <th>%Vbur_C1_2.0Å_Boltz_stdev</th>\n",
       "      <th>%Vbur_C1_2.0Å_min</th>\n",
       "      <th>%Vbur_C1_2.0Å_max</th>\n",
       "      <th>%Vbur_C1_2.0Å_range</th>\n",
       "      <th>%Vbur_C1_2.0Å_low_E</th>\n",
       "      <th>%Vbur_C1_2.0Å_V_bur_min</th>\n",
       "      <th>%Vbur_C4_2.0Å_Boltz</th>\n",
       "      <th>%Vbur_C4_2.0Å_Boltz_stdev</th>\n",
       "      <th>%Vbur_C4_2.0Å_min</th>\n",
       "      <th>%Vbur_C4_2.0Å_max</th>\n",
       "      <th>%Vbur_C4_2.0Å_range</th>\n",
       "      <th>%Vbur_C4_2.0Å_low_E</th>\n",
       "      <th>%Vbur_C4_2.0Å_V_bur_min</th>\n",
       "      <th>%Vbur_C1_2.5Å_Boltz</th>\n",
       "      <th>%Vbur_C1_2.5Å_Boltz_stdev</th>\n",
       "      <th>%Vbur_C1_2.5Å_min</th>\n",
       "      <th>%Vbur_C1_2.5Å_max</th>\n",
       "      <th>%Vbur_C1_2.5Å_range</th>\n",
       "      <th>%Vbur_C1_2.5Å_low_E</th>\n",
       "      <th>%Vbur_C1_2.5Å_V_bur_min</th>\n",
       "      <th>%Vbur_C4_2.5Å_Boltz</th>\n",
       "      <th>%Vbur_C4_2.5Å_Boltz_stdev</th>\n",
       "      <th>%Vbur_C4_2.5Å_min</th>\n",
       "      <th>%Vbur_C4_2.5Å_max</th>\n",
       "      <th>%Vbur_C4_2.5Å_range</th>\n",
       "      <th>%Vbur_C4_2.5Å_low_E</th>\n",
       "      <th>%Vbur_C4_2.5Å_V_bur_min</th>\n",
       "      <th>%Vbur_C1_3.0Å_Boltz</th>\n",
       "      <th>%Vbur_C1_3.0Å_Boltz_stdev</th>\n",
       "      <th>%Vbur_C1_3.0Å_min</th>\n",
       "      <th>%Vbur_C1_3.0Å_max</th>\n",
       "      <th>%Vbur_C1_3.0Å_range</th>\n",
       "      <th>%Vbur_C1_3.0Å_low_E</th>\n",
       "      <th>%Vbur_C1_3.0Å_V_bur_min</th>\n",
       "      <th>%Vbur_C4_3.0Å_Boltz</th>\n",
       "      <th>%Vbur_C4_3.0Å_Boltz_stdev</th>\n",
       "      <th>%Vbur_C4_3.0Å_min</th>\n",
       "      <th>%Vbur_C4_3.0Å_max</th>\n",
       "      <th>%Vbur_C4_3.0Å_range</th>\n",
       "      <th>%Vbur_C4_3.0Å_low_E</th>\n",
       "      <th>%Vbur_C4_3.0Å_V_bur_min</th>\n",
       "      <th>%Vbur_C1_3.5Å_Boltz</th>\n",
       "      <th>%Vbur_C1_3.5Å_Boltz_stdev</th>\n",
       "      <th>%Vbur_C1_3.5Å_min</th>\n",
       "      <th>%Vbur_C1_3.5Å_max</th>\n",
       "      <th>%Vbur_C1_3.5Å_range</th>\n",
       "      <th>%Vbur_C1_3.5Å_low_E</th>\n",
       "      <th>%Vbur_C1_3.5Å_V_bur_min</th>\n",
       "      <th>%Vbur_C4_3.5Å_Boltz</th>\n",
       "      <th>%Vbur_C4_3.5Å_Boltz_stdev</th>\n",
       "      <th>%Vbur_C4_3.5Å_min</th>\n",
       "      <th>%Vbur_C4_3.5Å_max</th>\n",
       "      <th>%Vbur_C4_3.5Å_range</th>\n",
       "      <th>%Vbur_C4_3.5Å_low_E</th>\n",
       "      <th>%Vbur_C4_3.5Å_V_bur_min</th>\n",
       "      <th>%Vbur_C1_4.0Å_Boltz</th>\n",
       "      <th>%Vbur_C1_4.0Å_Boltz_stdev</th>\n",
       "      <th>%Vbur_C1_4.0Å_min</th>\n",
       "      <th>%Vbur_C1_4.0Å_max</th>\n",
       "      <th>%Vbur_C1_4.0Å_range</th>\n",
       "      <th>%Vbur_C1_4.0Å_low_E</th>\n",
       "      <th>%Vbur_C1_4.0Å_V_bur_min</th>\n",
       "      <th>%Vbur_C4_4.0Å_Boltz</th>\n",
       "      <th>%Vbur_C4_4.0Å_Boltz_stdev</th>\n",
       "      <th>%Vbur_C4_4.0Å_min</th>\n",
       "      <th>%Vbur_C4_4.0Å_max</th>\n",
       "      <th>%Vbur_C4_4.0Å_range</th>\n",
       "      <th>%Vbur_C4_4.0Å_low_E</th>\n",
       "      <th>%Vbur_C4_4.0Å_V_bur_min</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Ac1</td>\n",
       "      <td>-0.355157</td>\n",
       "      <td>0.001852</td>\n",
       "      <td>-0.35996</td>\n",
       "      <td>-0.35118</td>\n",
       "      <td>0.00878</td>\n",
       "      <td>-0.35441</td>\n",
       "      <td>-0.35482</td>\n",
       "      <td>0.043565</td>\n",
       "      <td>0.001970</td>\n",
       "      <td>0.03908</td>\n",
       "      <td>0.04621</td>\n",
       "      <td>0.00713</td>\n",
       "      <td>0.04263</td>\n",
       "      <td>0.04101</td>\n",
       "      <td>0.398722</td>\n",
       "      <td>0.003274</td>\n",
       "      <td>0.39145</td>\n",
       "      <td>0.40570</td>\n",
       "      <td>0.01425</td>\n",
       "      <td>0.39704</td>\n",
       "      <td>0.39583</td>\n",
       "      <td>-0.155796</td>\n",
       "      <td>0.000988</td>\n",
       "      <td>-0.158315</td>\n",
       "      <td>-0.153955</td>\n",
       "      <td>0.00436</td>\n",
       "      <td>-0.155890</td>\n",
       "      <td>-0.156905</td>\n",
       "      <td>0.030440</td>\n",
       "      <td>0.000476</td>\n",
       "      <td>0.02982</td>\n",
       "      <td>0.03164</td>\n",
       "      <td>0.00182</td>\n",
       "      <td>0.03060</td>\n",
       "      <td>0.03110</td>\n",
       "      <td>94.307963</td>\n",
       "      <td>0.676781</td>\n",
       "      <td>93.914644</td>\n",
       "      <td>96.600594</td>\n",
       "      <td>2.685950</td>\n",
       "      <td>94.266529</td>\n",
       "      <td>96.064695</td>\n",
       "      <td>97.531890</td>\n",
       "      <td>2.806115e-01</td>\n",
       "      <td>97.136493</td>\n",
       "      <td>98.573089</td>\n",
       "      <td>1.436596</td>\n",
       "      <td>97.491606</td>\n",
       "      <td>97.136493</td>\n",
       "      <td>83.169595</td>\n",
       "      <td>1.237045</td>\n",
       "      <td>82.071233</td>\n",
       "      <td>87.604180</td>\n",
       "      <td>5.532947</td>\n",
       "      <td>83.596497</td>\n",
       "      <td>85.509181</td>\n",
       "      <td>83.808537</td>\n",
       "      <td>0.651713</td>\n",
       "      <td>82.894908</td>\n",
       "      <td>87.278617</td>\n",
       "      <td>4.383709</td>\n",
       "      <td>83.428832</td>\n",
       "      <td>82.992577</td>\n",
       "      <td>66.891028</td>\n",
       "      <td>1.772922</td>\n",
       "      <td>65.156622</td>\n",
       "      <td>72.508194</td>\n",
       "      <td>7.351572</td>\n",
       "      <td>67.709885</td>\n",
       "      <td>69.311494</td>\n",
       "      <td>68.451059</td>\n",
       "      <td>1.014143</td>\n",
       "      <td>67.682881</td>\n",
       "      <td>73.606973</td>\n",
       "      <td>5.924091</td>\n",
       "      <td>67.843973</td>\n",
       "      <td>67.682881</td>\n",
       "      <td>50.173751</td>\n",
       "      <td>2.144430</td>\n",
       "      <td>48.030423</td>\n",
       "      <td>56.595928</td>\n",
       "      <td>8.565505</td>\n",
       "      <td>51.158335</td>\n",
       "      <td>52.907193</td>\n",
       "      <td>55.676206</td>\n",
       "      <td>1.275044</td>\n",
       "      <td>54.914624</td>\n",
       "      <td>61.602567</td>\n",
       "      <td>6.687943</td>\n",
       "      <td>54.993245</td>\n",
       "      <td>54.992080</td>\n",
       "      <td>37.789800</td>\n",
       "      <td>2.193347</td>\n",
       "      <td>35.613090</td>\n",
       "      <td>44.416082</td>\n",
       "      <td>8.802992</td>\n",
       "      <td>38.623844</td>\n",
       "      <td>40.855627</td>\n",
       "      <td>43.728287</td>\n",
       "      <td>1.340524</td>\n",
       "      <td>42.991978</td>\n",
       "      <td>49.866163</td>\n",
       "      <td>6.874185</td>\n",
       "      <td>43.012150</td>\n",
       "      <td>43.393489</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Ac2</td>\n",
       "      <td>-0.331555</td>\n",
       "      <td>0.001875</td>\n",
       "      <td>-0.33516</td>\n",
       "      <td>-0.32750</td>\n",
       "      <td>0.00766</td>\n",
       "      <td>-0.33121</td>\n",
       "      <td>-0.32995</td>\n",
       "      <td>0.031340</td>\n",
       "      <td>0.003806</td>\n",
       "      <td>0.02678</td>\n",
       "      <td>0.03818</td>\n",
       "      <td>0.01140</td>\n",
       "      <td>0.02970</td>\n",
       "      <td>0.03761</td>\n",
       "      <td>0.362895</td>\n",
       "      <td>0.005322</td>\n",
       "      <td>0.35428</td>\n",
       "      <td>0.37334</td>\n",
       "      <td>0.01906</td>\n",
       "      <td>0.36091</td>\n",
       "      <td>0.36756</td>\n",
       "      <td>-0.150108</td>\n",
       "      <td>0.001386</td>\n",
       "      <td>-0.150755</td>\n",
       "      <td>-0.146165</td>\n",
       "      <td>0.00459</td>\n",
       "      <td>-0.150755</td>\n",
       "      <td>-0.146170</td>\n",
       "      <td>0.031062</td>\n",
       "      <td>0.000945</td>\n",
       "      <td>0.02906</td>\n",
       "      <td>0.03191</td>\n",
       "      <td>0.00285</td>\n",
       "      <td>0.03149</td>\n",
       "      <td>0.02906</td>\n",
       "      <td>93.936250</td>\n",
       "      <td>0.086817</td>\n",
       "      <td>93.892045</td>\n",
       "      <td>95.354468</td>\n",
       "      <td>1.462423</td>\n",
       "      <td>93.924329</td>\n",
       "      <td>93.892045</td>\n",
       "      <td>97.199023</td>\n",
       "      <td>2.607002e-01</td>\n",
       "      <td>96.600594</td>\n",
       "      <td>97.756327</td>\n",
       "      <td>1.155733</td>\n",
       "      <td>97.281767</td>\n",
       "      <td>96.600594</td>\n",
       "      <td>81.749530</td>\n",
       "      <td>0.539012</td>\n",
       "      <td>81.517776</td>\n",
       "      <td>85.053392</td>\n",
       "      <td>3.535617</td>\n",
       "      <td>81.517776</td>\n",
       "      <td>81.840083</td>\n",
       "      <td>82.550759</td>\n",
       "      <td>0.188490</td>\n",
       "      <td>82.110301</td>\n",
       "      <td>83.143964</td>\n",
       "      <td>1.033663</td>\n",
       "      <td>82.531905</td>\n",
       "      <td>82.113556</td>\n",
       "      <td>64.790530</td>\n",
       "      <td>1.091550</td>\n",
       "      <td>64.296223</td>\n",
       "      <td>70.949419</td>\n",
       "      <td>6.653196</td>\n",
       "      <td>64.296223</td>\n",
       "      <td>65.680870</td>\n",
       "      <td>66.295835</td>\n",
       "      <td>0.193098</td>\n",
       "      <td>66.148316</td>\n",
       "      <td>66.801065</td>\n",
       "      <td>0.652749</td>\n",
       "      <td>66.212567</td>\n",
       "      <td>66.148316</td>\n",
       "      <td>47.692421</td>\n",
       "      <td>1.659719</td>\n",
       "      <td>46.763185</td>\n",
       "      <td>56.094507</td>\n",
       "      <td>9.331322</td>\n",
       "      <td>46.937314</td>\n",
       "      <td>49.474119</td>\n",
       "      <td>53.321994</td>\n",
       "      <td>0.275116</td>\n",
       "      <td>53.219926</td>\n",
       "      <td>54.673523</td>\n",
       "      <td>1.453597</td>\n",
       "      <td>53.226332</td>\n",
       "      <td>53.219926</td>\n",
       "      <td>35.332161</td>\n",
       "      <td>1.929149</td>\n",
       "      <td>34.296055</td>\n",
       "      <td>44.765223</td>\n",
       "      <td>10.469167</td>\n",
       "      <td>34.445022</td>\n",
       "      <td>37.594656</td>\n",
       "      <td>42.169106</td>\n",
       "      <td>0.565738</td>\n",
       "      <td>41.993436</td>\n",
       "      <td>44.751645</td>\n",
       "      <td>2.758209</td>\n",
       "      <td>41.993436</td>\n",
       "      <td>42.083049</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Ac3</td>\n",
       "      <td>-0.361880</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>-0.36188</td>\n",
       "      <td>-0.36188</td>\n",
       "      <td>0.00000</td>\n",
       "      <td>-0.36188</td>\n",
       "      <td>-0.36188</td>\n",
       "      <td>-0.060890</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>-0.06089</td>\n",
       "      <td>-0.06089</td>\n",
       "      <td>0.00000</td>\n",
       "      <td>-0.06089</td>\n",
       "      <td>-0.06089</td>\n",
       "      <td>0.300990</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.30099</td>\n",
       "      <td>0.30099</td>\n",
       "      <td>0.00000</td>\n",
       "      <td>0.30099</td>\n",
       "      <td>0.30099</td>\n",
       "      <td>-0.211385</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>-0.211385</td>\n",
       "      <td>-0.211385</td>\n",
       "      <td>0.00000</td>\n",
       "      <td>-0.211385</td>\n",
       "      <td>-0.211385</td>\n",
       "      <td>0.074230</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.07423</td>\n",
       "      <td>0.07423</td>\n",
       "      <td>0.00000</td>\n",
       "      <td>0.07423</td>\n",
       "      <td>0.07423</td>\n",
       "      <td>94.063146</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>94.063146</td>\n",
       "      <td>94.063146</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>94.063146</td>\n",
       "      <td>94.063146</td>\n",
       "      <td>96.849174</td>\n",
       "      <td>0.000000e+00</td>\n",
       "      <td>96.849174</td>\n",
       "      <td>96.849174</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>96.849174</td>\n",
       "      <td>96.849174</td>\n",
       "      <td>81.827061</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>81.827061</td>\n",
       "      <td>81.827061</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>81.827061</td>\n",
       "      <td>81.827061</td>\n",
       "      <td>87.757195</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>87.757195</td>\n",
       "      <td>87.757195</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>87.757195</td>\n",
       "      <td>87.757195</td>\n",
       "      <td>65.573786</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>65.573786</td>\n",
       "      <td>65.573786</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>65.573786</td>\n",
       "      <td>65.573786</td>\n",
       "      <td>76.298048</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>76.298048</td>\n",
       "      <td>76.298048</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>76.298048</td>\n",
       "      <td>76.298048</td>\n",
       "      <td>49.630777</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>49.630777</td>\n",
       "      <td>49.630777</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>49.630777</td>\n",
       "      <td>49.630777</td>\n",
       "      <td>63.915160</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>63.915160</td>\n",
       "      <td>63.915160</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>63.915160</td>\n",
       "      <td>63.915160</td>\n",
       "      <td>38.442291</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>38.442291</td>\n",
       "      <td>38.442291</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>38.442291</td>\n",
       "      <td>38.442291</td>\n",
       "      <td>52.798166</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>52.798166</td>\n",
       "      <td>52.798166</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>52.798166</td>\n",
       "      <td>52.798166</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Ac4</td>\n",
       "      <td>-0.291707</td>\n",
       "      <td>0.006109</td>\n",
       "      <td>-0.31048</td>\n",
       "      <td>-0.28962</td>\n",
       "      <td>0.02086</td>\n",
       "      <td>-0.28962</td>\n",
       "      <td>-0.29077</td>\n",
       "      <td>-0.022519</td>\n",
       "      <td>0.001296</td>\n",
       "      <td>-0.02684</td>\n",
       "      <td>-0.02208</td>\n",
       "      <td>0.00476</td>\n",
       "      <td>-0.02208</td>\n",
       "      <td>-0.02232</td>\n",
       "      <td>0.269188</td>\n",
       "      <td>0.004818</td>\n",
       "      <td>0.26754</td>\n",
       "      <td>0.28364</td>\n",
       "      <td>0.01610</td>\n",
       "      <td>0.26754</td>\n",
       "      <td>0.26845</td>\n",
       "      <td>-0.157113</td>\n",
       "      <td>0.003701</td>\n",
       "      <td>-0.168660</td>\n",
       "      <td>-0.155850</td>\n",
       "      <td>0.01281</td>\n",
       "      <td>-0.155850</td>\n",
       "      <td>-0.156545</td>\n",
       "      <td>0.045847</td>\n",
       "      <td>0.001344</td>\n",
       "      <td>0.04539</td>\n",
       "      <td>0.05014</td>\n",
       "      <td>0.00475</td>\n",
       "      <td>0.04539</td>\n",
       "      <td>0.04564</td>\n",
       "      <td>93.987596</td>\n",
       "      <td>0.028091</td>\n",
       "      <td>93.969525</td>\n",
       "      <td>94.079287</td>\n",
       "      <td>0.109762</td>\n",
       "      <td>93.992123</td>\n",
       "      <td>93.969525</td>\n",
       "      <td>96.678974</td>\n",
       "      <td>3.349562e-02</td>\n",
       "      <td>96.645790</td>\n",
       "      <td>96.713585</td>\n",
       "      <td>0.067794</td>\n",
       "      <td>96.703900</td>\n",
       "      <td>96.645790</td>\n",
       "      <td>82.196252</td>\n",
       "      <td>0.217133</td>\n",
       "      <td>82.129835</td>\n",
       "      <td>82.977927</td>\n",
       "      <td>0.848092</td>\n",
       "      <td>82.155880</td>\n",
       "      <td>82.129835</td>\n",
       "      <td>87.812011</td>\n",
       "      <td>0.190243</td>\n",
       "      <td>87.705105</td>\n",
       "      <td>88.385532</td>\n",
       "      <td>0.680427</td>\n",
       "      <td>87.820680</td>\n",
       "      <td>87.705105</td>\n",
       "      <td>66.735746</td>\n",
       "      <td>0.548870</td>\n",
       "      <td>66.497504</td>\n",
       "      <td>68.621499</td>\n",
       "      <td>2.123994</td>\n",
       "      <td>66.695843</td>\n",
       "      <td>66.497504</td>\n",
       "      <td>77.185543</td>\n",
       "      <td>0.477719</td>\n",
       "      <td>77.011323</td>\n",
       "      <td>78.664146</td>\n",
       "      <td>1.652823</td>\n",
       "      <td>77.111889</td>\n",
       "      <td>77.011323</td>\n",
       "      <td>51.298518</td>\n",
       "      <td>0.818568</td>\n",
       "      <td>50.965570</td>\n",
       "      <td>54.000885</td>\n",
       "      <td>3.035315</td>\n",
       "      <td>51.210166</td>\n",
       "      <td>50.965570</td>\n",
       "      <td>65.623265</td>\n",
       "      <td>0.789597</td>\n",
       "      <td>65.365845</td>\n",
       "      <td>68.009807</td>\n",
       "      <td>2.643962</td>\n",
       "      <td>65.472419</td>\n",
       "      <td>65.365845</td>\n",
       "      <td>40.485545</td>\n",
       "      <td>0.967864</td>\n",
       "      <td>40.058035</td>\n",
       "      <td>43.570775</td>\n",
       "      <td>3.512740</td>\n",
       "      <td>40.411055</td>\n",
       "      <td>40.058035</td>\n",
       "      <td>53.804503</td>\n",
       "      <td>0.841011</td>\n",
       "      <td>53.535240</td>\n",
       "      <td>56.328363</td>\n",
       "      <td>2.793123</td>\n",
       "      <td>53.639206</td>\n",
       "      <td>53.535240</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Ac5</td>\n",
       "      <td>-0.303537</td>\n",
       "      <td>0.001132</td>\n",
       "      <td>-0.30391</td>\n",
       "      <td>-0.29989</td>\n",
       "      <td>0.00402</td>\n",
       "      <td>-0.30375</td>\n",
       "      <td>-0.30391</td>\n",
       "      <td>0.012658</td>\n",
       "      <td>0.002324</td>\n",
       "      <td>0.00976</td>\n",
       "      <td>0.01922</td>\n",
       "      <td>0.00946</td>\n",
       "      <td>0.01260</td>\n",
       "      <td>0.00976</td>\n",
       "      <td>0.316195</td>\n",
       "      <td>0.001394</td>\n",
       "      <td>0.31367</td>\n",
       "      <td>0.31911</td>\n",
       "      <td>0.00544</td>\n",
       "      <td>0.31635</td>\n",
       "      <td>0.31367</td>\n",
       "      <td>-0.145440</td>\n",
       "      <td>0.001690</td>\n",
       "      <td>-0.147075</td>\n",
       "      <td>-0.140335</td>\n",
       "      <td>0.00674</td>\n",
       "      <td>-0.145575</td>\n",
       "      <td>-0.147075</td>\n",
       "      <td>0.033450</td>\n",
       "      <td>0.000893</td>\n",
       "      <td>0.03086</td>\n",
       "      <td>0.03448</td>\n",
       "      <td>0.00362</td>\n",
       "      <td>0.03349</td>\n",
       "      <td>0.03448</td>\n",
       "      <td>96.164290</td>\n",
       "      <td>0.266626</td>\n",
       "      <td>95.645015</td>\n",
       "      <td>96.264850</td>\n",
       "      <td>0.619835</td>\n",
       "      <td>96.264850</td>\n",
       "      <td>95.645015</td>\n",
       "      <td>99.970945</td>\n",
       "      <td>1.740467e-14</td>\n",
       "      <td>99.970945</td>\n",
       "      <td>99.970945</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>99.970945</td>\n",
       "      <td>99.970945</td>\n",
       "      <td>88.711114</td>\n",
       "      <td>0.635693</td>\n",
       "      <td>87.426748</td>\n",
       "      <td>88.947129</td>\n",
       "      <td>1.520380</td>\n",
       "      <td>88.947129</td>\n",
       "      <td>87.426748</td>\n",
       "      <td>98.773254</td>\n",
       "      <td>0.123558</td>\n",
       "      <td>98.504037</td>\n",
       "      <td>98.814950</td>\n",
       "      <td>0.310913</td>\n",
       "      <td>98.814950</td>\n",
       "      <td>98.504037</td>\n",
       "      <td>76.057848</td>\n",
       "      <td>0.510477</td>\n",
       "      <td>75.021417</td>\n",
       "      <td>76.246834</td>\n",
       "      <td>1.225417</td>\n",
       "      <td>76.246834</td>\n",
       "      <td>75.021417</td>\n",
       "      <td>92.392535</td>\n",
       "      <td>0.226326</td>\n",
       "      <td>91.903494</td>\n",
       "      <td>92.470575</td>\n",
       "      <td>0.567081</td>\n",
       "      <td>92.470575</td>\n",
       "      <td>91.903494</td>\n",
       "      <td>62.358623</td>\n",
       "      <td>0.353111</td>\n",
       "      <td>61.682352</td>\n",
       "      <td>62.492429</td>\n",
       "      <td>0.810077</td>\n",
       "      <td>62.492429</td>\n",
       "      <td>61.682352</td>\n",
       "      <td>78.941687</td>\n",
       "      <td>0.157293</td>\n",
       "      <td>78.593808</td>\n",
       "      <td>78.995061</td>\n",
       "      <td>0.401253</td>\n",
       "      <td>78.988655</td>\n",
       "      <td>78.593808</td>\n",
       "      <td>51.583498</td>\n",
       "      <td>0.194072</td>\n",
       "      <td>51.141689</td>\n",
       "      <td>51.656089</td>\n",
       "      <td>0.514400</td>\n",
       "      <td>51.656089</td>\n",
       "      <td>51.308888</td>\n",
       "      <td>60.960044</td>\n",
       "      <td>0.104967</td>\n",
       "      <td>60.729083</td>\n",
       "      <td>61.025852</td>\n",
       "      <td>0.296769</td>\n",
       "      <td>60.988998</td>\n",
       "      <td>60.729083</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  Compound_Name  HOMO_Boltz  HOMO_Boltz_stdev  HOMO_min  HOMO_max  HOMO_range  \\\n",
       "0           Ac1   -0.355157          0.001852  -0.35996  -0.35118     0.00878   \n",
       "1           Ac2   -0.331555          0.001875  -0.33516  -0.32750     0.00766   \n",
       "2           Ac3   -0.361880          0.000000  -0.36188  -0.36188     0.00000   \n",
       "3           Ac4   -0.291707          0.006109  -0.31048  -0.28962     0.02086   \n",
       "4           Ac5   -0.303537          0.001132  -0.30391  -0.29989     0.00402   \n",
       "\n",
       "   HOMO_low_E  HOMO_V_bur_min  LUMO_Boltz  LUMO_Boltz_stdev  LUMO_min  \\\n",
       "0    -0.35441        -0.35482    0.043565          0.001970   0.03908   \n",
       "1    -0.33121        -0.32995    0.031340          0.003806   0.02678   \n",
       "2    -0.36188        -0.36188   -0.060890          0.000000  -0.06089   \n",
       "3    -0.28962        -0.29077   -0.022519          0.001296  -0.02684   \n",
       "4    -0.30375        -0.30391    0.012658          0.002324   0.00976   \n",
       "\n",
       "   LUMO_max  LUMO_range  LUMO_low_E  LUMO_V_bur_min   η_Boltz  η_Boltz_stdev  \\\n",
       "0   0.04621     0.00713     0.04263         0.04101  0.398722       0.003274   \n",
       "1   0.03818     0.01140     0.02970         0.03761  0.362895       0.005322   \n",
       "2  -0.06089     0.00000    -0.06089        -0.06089  0.300990       0.000000   \n",
       "3  -0.02208     0.00476    -0.02208        -0.02232  0.269188       0.004818   \n",
       "4   0.01922     0.00946     0.01260         0.00976  0.316195       0.001394   \n",
       "\n",
       "     η_min    η_max  η_range  η_low_E  η_V_bur_min   μ_Boltz  μ_Boltz_stdev  \\\n",
       "0  0.39145  0.40570  0.01425  0.39704      0.39583 -0.155796       0.000988   \n",
       "1  0.35428  0.37334  0.01906  0.36091      0.36756 -0.150108       0.001386   \n",
       "2  0.30099  0.30099  0.00000  0.30099      0.30099 -0.211385       0.000000   \n",
       "3  0.26754  0.28364  0.01610  0.26754      0.26845 -0.157113       0.003701   \n",
       "4  0.31367  0.31911  0.00544  0.31635      0.31367 -0.145440       0.001690   \n",
       "\n",
       "      μ_min     μ_max  μ_range   μ_low_E  μ_V_bur_min   ω_Boltz  \\\n",
       "0 -0.158315 -0.153955  0.00436 -0.155890    -0.156905  0.030440   \n",
       "1 -0.150755 -0.146165  0.00459 -0.150755    -0.146170  0.031062   \n",
       "2 -0.211385 -0.211385  0.00000 -0.211385    -0.211385  0.074230   \n",
       "3 -0.168660 -0.155850  0.01281 -0.155850    -0.156545  0.045847   \n",
       "4 -0.147075 -0.140335  0.00674 -0.145575    -0.147075  0.033450   \n",
       "\n",
       "   ω_Boltz_stdev    ω_min    ω_max  ω_range  ω_low_E  ω_V_bur_min  \\\n",
       "0       0.000476  0.02982  0.03164  0.00182  0.03060      0.03110   \n",
       "1       0.000945  0.02906  0.03191  0.00285  0.03149      0.02906   \n",
       "2       0.000000  0.07423  0.07423  0.00000  0.07423      0.07423   \n",
       "3       0.001344  0.04539  0.05014  0.00475  0.04539      0.04564   \n",
       "4       0.000893  0.03086  0.03448  0.00362  0.03349      0.03448   \n",
       "\n",
       "   %Vbur_C1_2.0Å_Boltz  %Vbur_C1_2.0Å_Boltz_stdev  %Vbur_C1_2.0Å_min  \\\n",
       "0            94.307963                   0.676781          93.914644   \n",
       "1            93.936250                   0.086817          93.892045   \n",
       "2            94.063146                   0.000000          94.063146   \n",
       "3            93.987596                   0.028091          93.969525   \n",
       "4            96.164290                   0.266626          95.645015   \n",
       "\n",
       "   %Vbur_C1_2.0Å_max  %Vbur_C1_2.0Å_range  %Vbur_C1_2.0Å_low_E  \\\n",
       "0          96.600594             2.685950            94.266529   \n",
       "1          95.354468             1.462423            93.924329   \n",
       "2          94.063146             0.000000            94.063146   \n",
       "3          94.079287             0.109762            93.992123   \n",
       "4          96.264850             0.619835            96.264850   \n",
       "\n",
       "   %Vbur_C1_2.0Å_V_bur_min  %Vbur_C4_2.0Å_Boltz  %Vbur_C4_2.0Å_Boltz_stdev  \\\n",
       "0                96.064695            97.531890               2.806115e-01   \n",
       "1                93.892045            97.199023               2.607002e-01   \n",
       "2                94.063146            96.849174               0.000000e+00   \n",
       "3                93.969525            96.678974               3.349562e-02   \n",
       "4                95.645015            99.970945               1.740467e-14   \n",
       "\n",
       "   %Vbur_C4_2.0Å_min  %Vbur_C4_2.0Å_max  %Vbur_C4_2.0Å_range  \\\n",
       "0          97.136493          98.573089             1.436596   \n",
       "1          96.600594          97.756327             1.155733   \n",
       "2          96.849174          96.849174             0.000000   \n",
       "3          96.645790          96.713585             0.067794   \n",
       "4          99.970945          99.970945             0.000000   \n",
       "\n",
       "   %Vbur_C4_2.0Å_low_E  %Vbur_C4_2.0Å_V_bur_min  %Vbur_C1_2.5Å_Boltz  \\\n",
       "0            97.491606                97.136493            83.169595   \n",
       "1            97.281767                96.600594            81.749530   \n",
       "2            96.849174                96.849174            81.827061   \n",
       "3            96.703900                96.645790            82.196252   \n",
       "4            99.970945                99.970945            88.711114   \n",
       "\n",
       "   %Vbur_C1_2.5Å_Boltz_stdev  %Vbur_C1_2.5Å_min  %Vbur_C1_2.5Å_max  \\\n",
       "0                   1.237045          82.071233          87.604180   \n",
       "1                   0.539012          81.517776          85.053392   \n",
       "2                   0.000000          81.827061          81.827061   \n",
       "3                   0.217133          82.129835          82.977927   \n",
       "4                   0.635693          87.426748          88.947129   \n",
       "\n",
       "   %Vbur_C1_2.5Å_range  %Vbur_C1_2.5Å_low_E  %Vbur_C1_2.5Å_V_bur_min  \\\n",
       "0             5.532947            83.596497                85.509181   \n",
       "1             3.535617            81.517776                81.840083   \n",
       "2             0.000000            81.827061                81.827061   \n",
       "3             0.848092            82.155880                82.129835   \n",
       "4             1.520380            88.947129                87.426748   \n",
       "\n",
       "   %Vbur_C4_2.5Å_Boltz  %Vbur_C4_2.5Å_Boltz_stdev  %Vbur_C4_2.5Å_min  \\\n",
       "0            83.808537                   0.651713          82.894908   \n",
       "1            82.550759                   0.188490          82.110301   \n",
       "2            87.757195                   0.000000          87.757195   \n",
       "3            87.812011                   0.190243          87.705105   \n",
       "4            98.773254                   0.123558          98.504037   \n",
       "\n",
       "   %Vbur_C4_2.5Å_max  %Vbur_C4_2.5Å_range  %Vbur_C4_2.5Å_low_E  \\\n",
       "0          87.278617             4.383709            83.428832   \n",
       "1          83.143964             1.033663            82.531905   \n",
       "2          87.757195             0.000000            87.757195   \n",
       "3          88.385532             0.680427            87.820680   \n",
       "4          98.814950             0.310913            98.814950   \n",
       "\n",
       "   %Vbur_C4_2.5Å_V_bur_min  %Vbur_C1_3.0Å_Boltz  %Vbur_C1_3.0Å_Boltz_stdev  \\\n",
       "0                82.992577            66.891028                   1.772922   \n",
       "1                82.113556            64.790530                   1.091550   \n",
       "2                87.757195            65.573786                   0.000000   \n",
       "3                87.705105            66.735746                   0.548870   \n",
       "4                98.504037            76.057848                   0.510477   \n",
       "\n",
       "   %Vbur_C1_3.0Å_min  %Vbur_C1_3.0Å_max  %Vbur_C1_3.0Å_range  \\\n",
       "0          65.156622          72.508194             7.351572   \n",
       "1          64.296223          70.949419             6.653196   \n",
       "2          65.573786          65.573786             0.000000   \n",
       "3          66.497504          68.621499             2.123994   \n",
       "4          75.021417          76.246834             1.225417   \n",
       "\n",
       "   %Vbur_C1_3.0Å_low_E  %Vbur_C1_3.0Å_V_bur_min  %Vbur_C4_3.0Å_Boltz  \\\n",
       "0            67.709885                69.311494            68.451059   \n",
       "1            64.296223                65.680870            66.295835   \n",
       "2            65.573786                65.573786            76.298048   \n",
       "3            66.695843                66.497504            77.185543   \n",
       "4            76.246834                75.021417            92.392535   \n",
       "\n",
       "   %Vbur_C4_3.0Å_Boltz_stdev  %Vbur_C4_3.0Å_min  %Vbur_C4_3.0Å_max  \\\n",
       "0                   1.014143          67.682881          73.606973   \n",
       "1                   0.193098          66.148316          66.801065   \n",
       "2                   0.000000          76.298048          76.298048   \n",
       "3                   0.477719          77.011323          78.664146   \n",
       "4                   0.226326          91.903494          92.470575   \n",
       "\n",
       "   %Vbur_C4_3.0Å_range  %Vbur_C4_3.0Å_low_E  %Vbur_C4_3.0Å_V_bur_min  \\\n",
       "0             5.924091            67.843973                67.682881   \n",
       "1             0.652749            66.212567                66.148316   \n",
       "2             0.000000            76.298048                76.298048   \n",
       "3             1.652823            77.111889                77.011323   \n",
       "4             0.567081            92.470575                91.903494   \n",
       "\n",
       "   %Vbur_C1_3.5Å_Boltz  %Vbur_C1_3.5Å_Boltz_stdev  %Vbur_C1_3.5Å_min  \\\n",
       "0            50.173751                   2.144430          48.030423   \n",
       "1            47.692421                   1.659719          46.763185   \n",
       "2            49.630777                   0.000000          49.630777   \n",
       "3            51.298518                   0.818568          50.965570   \n",
       "4            62.358623                   0.353111          61.682352   \n",
       "\n",
       "   %Vbur_C1_3.5Å_max  %Vbur_C1_3.5Å_range  %Vbur_C1_3.5Å_low_E  \\\n",
       "0          56.595928             8.565505            51.158335   \n",
       "1          56.094507             9.331322            46.937314   \n",
       "2          49.630777             0.000000            49.630777   \n",
       "3          54.000885             3.035315            51.210166   \n",
       "4          62.492429             0.810077            62.492429   \n",
       "\n",
       "   %Vbur_C1_3.5Å_V_bur_min  %Vbur_C4_3.5Å_Boltz  %Vbur_C4_3.5Å_Boltz_stdev  \\\n",
       "0                52.907193            55.676206                   1.275044   \n",
       "1                49.474119            53.321994                   0.275116   \n",
       "2                49.630777            63.915160                   0.000000   \n",
       "3                50.965570            65.623265                   0.789597   \n",
       "4                61.682352            78.941687                   0.157293   \n",
       "\n",
       "   %Vbur_C4_3.5Å_min  %Vbur_C4_3.5Å_max  %Vbur_C4_3.5Å_range  \\\n",
       "0          54.914624          61.602567             6.687943   \n",
       "1          53.219926          54.673523             1.453597   \n",
       "2          63.915160          63.915160             0.000000   \n",
       "3          65.365845          68.009807             2.643962   \n",
       "4          78.593808          78.995061             0.401253   \n",
       "\n",
       "   %Vbur_C4_3.5Å_low_E  %Vbur_C4_3.5Å_V_bur_min  %Vbur_C1_4.0Å_Boltz  \\\n",
       "0            54.993245                54.992080            37.789800   \n",
       "1            53.226332                53.219926            35.332161   \n",
       "2            63.915160                63.915160            38.442291   \n",
       "3            65.472419                65.365845            40.485545   \n",
       "4            78.988655                78.593808            51.583498   \n",
       "\n",
       "   %Vbur_C1_4.0Å_Boltz_stdev  %Vbur_C1_4.0Å_min  %Vbur_C1_4.0Å_max  \\\n",
       "0                   2.193347          35.613090          44.416082   \n",
       "1                   1.929149          34.296055          44.765223   \n",
       "2                   0.000000          38.442291          38.442291   \n",
       "3                   0.967864          40.058035          43.570775   \n",
       "4                   0.194072          51.141689          51.656089   \n",
       "\n",
       "   %Vbur_C1_4.0Å_range  %Vbur_C1_4.0Å_low_E  %Vbur_C1_4.0Å_V_bur_min  \\\n",
       "0             8.802992            38.623844                40.855627   \n",
       "1            10.469167            34.445022                37.594656   \n",
       "2             0.000000            38.442291                38.442291   \n",
       "3             3.512740            40.411055                40.058035   \n",
       "4             0.514400            51.656089                51.308888   \n",
       "\n",
       "   %Vbur_C4_4.0Å_Boltz  %Vbur_C4_4.0Å_Boltz_stdev  %Vbur_C4_4.0Å_min  \\\n",
       "0            43.728287                   1.340524          42.991978   \n",
       "1            42.169106                   0.565738          41.993436   \n",
       "2            52.798166                   0.000000          52.798166   \n",
       "3            53.804503                   0.841011          53.535240   \n",
       "4            60.960044                   0.104967          60.729083   \n",
       "\n",
       "   %Vbur_C4_4.0Å_max  %Vbur_C4_4.0Å_range  %Vbur_C4_4.0Å_low_E  \\\n",
       "0          49.866163             6.874185            43.012150   \n",
       "1          44.751645             2.758209            41.993436   \n",
       "2          52.798166             0.000000            52.798166   \n",
       "3          56.328363             2.793123            53.639206   \n",
       "4          61.025852             0.296769            60.988998   \n",
       "\n",
       "   %Vbur_C4_4.0Å_V_bur_min  \n",
       "0                43.393489  \n",
       "1                42.083049  \n",
       "2                52.798166  \n",
       "3                53.535240  \n",
       "4                60.729083  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
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       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>log_name</th>\n",
       "      <th>G(T)_spc(Hartree)</th>\n",
       "      <th>∆G(Hartree)</th>\n",
       "      <th>∆G(kcal/mol)</th>\n",
       "      <th>e^(-∆G/RT)</th>\n",
       "      <th>Mole Fraction</th>\n",
       "      <th>E_spc (Hartree)</th>\n",
       "      <th>H_spc(Hartree)</th>\n",
       "      <th>T</th>\n",
       "      <th>T*S</th>\n",
       "      <th>T*qh_S</th>\n",
       "      <th>ZPE(Hartree)</th>\n",
       "      <th>qh_G(T)_spc(Hartree)</th>\n",
       "      <th>HOMO</th>\n",
       "      <th>LUMO</th>\n",
       "      <th>η</th>\n",
       "      <th>μ</th>\n",
       "      <th>ω</th>\n",
       "      <th>%Vbur_C1_2.0Å</th>\n",
       "      <th>%Vbur_C4_2.0Å</th>\n",
       "      <th>%Vbur_C1_2.5Å</th>\n",
       "      <th>%Vbur_C4_2.5Å</th>\n",
       "      <th>%Vbur_C1_3.0Å</th>\n",
       "      <th>%Vbur_C4_3.0Å</th>\n",
       "      <th>%Vbur_C1_3.5Å</th>\n",
       "      <th>%Vbur_C4_3.5Å</th>\n",
       "      <th>%Vbur_C1_4.0Å</th>\n",
       "      <th>%Vbur_C4_4.0Å</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Ac1_clust-10</td>\n",
       "      <td>-543.292382</td>\n",
       "      <td>0.006642</td>\n",
       "      <td>4.167876</td>\n",
       "      <td>0.000881</td>\n",
       "      <td>0.000275</td>\n",
       "      <td>-543.537866</td>\n",
       "      <td>-543.230502</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.06188</td>\n",
       "      <td>0.057455</td>\n",
       "      <td>0.291621</td>\n",
       "      <td>-543.287958</td>\n",
       "      <td>-0.35342</td>\n",
       "      <td>0.04394</td>\n",
       "      <td>0.39736</td>\n",
       "      <td>-0.154740</td>\n",
       "      <td>0.03013</td>\n",
       "      <td>94.473140</td>\n",
       "      <td>97.536803</td>\n",
       "      <td>82.479815</td>\n",
       "      <td>85.004558</td>\n",
       "      <td>65.471357</td>\n",
       "      <td>71.097475</td>\n",
       "      <td>48.637835</td>\n",
       "      <td>59.546217</td>\n",
       "      <td>37.247455</td>\n",
       "      <td>48.395118</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Ac1_clust-12</td>\n",
       "      <td>-543.294717</td>\n",
       "      <td>0.004308</td>\n",
       "      <td>2.703041</td>\n",
       "      <td>0.010439</td>\n",
       "      <td>0.003258</td>\n",
       "      <td>-543.540547</td>\n",
       "      <td>-543.233299</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.061417</td>\n",
       "      <td>0.05729</td>\n",
       "      <td>0.291455</td>\n",
       "      <td>-543.290589</td>\n",
       "      <td>-0.35482</td>\n",
       "      <td>0.04101</td>\n",
       "      <td>0.39583</td>\n",
       "      <td>-0.156905</td>\n",
       "      <td>0.03110</td>\n",
       "      <td>96.064695</td>\n",
       "      <td>97.136493</td>\n",
       "      <td>85.509181</td>\n",
       "      <td>82.992577</td>\n",
       "      <td>69.311494</td>\n",
       "      <td>67.682881</td>\n",
       "      <td>52.907193</td>\n",
       "      <td>54.992080</td>\n",
       "      <td>40.855627</td>\n",
       "      <td>43.393489</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Ac1_clust-18</td>\n",
       "      <td>-543.294049</td>\n",
       "      <td>0.004975</td>\n",
       "      <td>3.122097</td>\n",
       "      <td>0.005146</td>\n",
       "      <td>0.001606</td>\n",
       "      <td>-543.542172</td>\n",
       "      <td>-543.234779</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.059269</td>\n",
       "      <td>0.055892</td>\n",
       "      <td>0.291974</td>\n",
       "      <td>-543.290671</td>\n",
       "      <td>-0.35763</td>\n",
       "      <td>0.04185</td>\n",
       "      <td>0.39948</td>\n",
       "      <td>-0.157890</td>\n",
       "      <td>0.03120</td>\n",
       "      <td>96.600594</td>\n",
       "      <td>97.427040</td>\n",
       "      <td>87.545579</td>\n",
       "      <td>83.977406</td>\n",
       "      <td>72.267022</td>\n",
       "      <td>69.966105</td>\n",
       "      <td>56.176039</td>\n",
       "      <td>58.693044</td>\n",
       "      <td>43.969958</td>\n",
       "      <td>47.363990</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Ac1_clust-19</td>\n",
       "      <td>-543.29505</td>\n",
       "      <td>0.003974</td>\n",
       "      <td>2.493998</td>\n",
       "      <td>0.014855</td>\n",
       "      <td>0.004637</td>\n",
       "      <td>-543.542868</td>\n",
       "      <td>-543.235277</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.059773</td>\n",
       "      <td>0.056092</td>\n",
       "      <td>0.292182</td>\n",
       "      <td>-543.291369</td>\n",
       "      <td>-0.35484</td>\n",
       "      <td>0.03948</td>\n",
       "      <td>0.39432</td>\n",
       "      <td>-0.157680</td>\n",
       "      <td>0.03153</td>\n",
       "      <td>96.148631</td>\n",
       "      <td>97.243027</td>\n",
       "      <td>86.515171</td>\n",
       "      <td>84.332270</td>\n",
       "      <td>71.450387</td>\n",
       "      <td>70.174687</td>\n",
       "      <td>55.879612</td>\n",
       "      <td>58.273737</td>\n",
       "      <td>44.008364</td>\n",
       "      <td>46.574545</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Ac1_clust-2</td>\n",
       "      <td>-543.294733</td>\n",
       "      <td>0.004291</td>\n",
       "      <td>2.692864</td>\n",
       "      <td>0.01062</td>\n",
       "      <td>0.003315</td>\n",
       "      <td>-543.542563</td>\n",
       "      <td>-543.235274</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.059459</td>\n",
       "      <td>0.056186</td>\n",
       "      <td>0.291754</td>\n",
       "      <td>-543.29146</td>\n",
       "      <td>-0.35712</td>\n",
       "      <td>0.04151</td>\n",
       "      <td>0.39863</td>\n",
       "      <td>-0.157805</td>\n",
       "      <td>0.03124</td>\n",
       "      <td>96.529571</td>\n",
       "      <td>97.420584</td>\n",
       "      <td>87.604180</td>\n",
       "      <td>84.088097</td>\n",
       "      <td>72.508194</td>\n",
       "      <td>69.796633</td>\n",
       "      <td>56.595928</td>\n",
       "      <td>57.907426</td>\n",
       "      <td>44.416082</td>\n",
       "      <td>46.173810</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>79</th>\n",
       "      <td>Ensemble Minimum</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>-0.30391</td>\n",
       "      <td>0.00976</td>\n",
       "      <td>0.31367</td>\n",
       "      <td>-0.147075</td>\n",
       "      <td>0.03086</td>\n",
       "      <td>95.645015</td>\n",
       "      <td>99.970945</td>\n",
       "      <td>87.426748</td>\n",
       "      <td>98.504037</td>\n",
       "      <td>75.021417</td>\n",
       "      <td>91.903494</td>\n",
       "      <td>61.682352</td>\n",
       "      <td>78.593808</td>\n",
       "      <td>51.141689</td>\n",
       "      <td>60.729083</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>80</th>\n",
       "      <td>Ensemble Maximum</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>-0.29989</td>\n",
       "      <td>0.01922</td>\n",
       "      <td>0.31911</td>\n",
       "      <td>-0.140335</td>\n",
       "      <td>0.03448</td>\n",
       "      <td>96.264850</td>\n",
       "      <td>99.970945</td>\n",
       "      <td>88.947129</td>\n",
       "      <td>98.814950</td>\n",
       "      <td>76.246834</td>\n",
       "      <td>92.470575</td>\n",
       "      <td>62.492429</td>\n",
       "      <td>78.995061</td>\n",
       "      <td>51.656089</td>\n",
       "      <td>61.025852</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>81</th>\n",
       "      <td>Ensemble Range</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>0.00402</td>\n",
       "      <td>0.00946</td>\n",
       "      <td>0.00544</td>\n",
       "      <td>0.006740</td>\n",
       "      <td>0.00362</td>\n",
       "      <td>0.619835</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>1.520380</td>\n",
       "      <td>0.310913</td>\n",
       "      <td>1.225417</td>\n",
       "      <td>0.567081</td>\n",
       "      <td>0.810077</td>\n",
       "      <td>0.401253</td>\n",
       "      <td>0.514400</td>\n",
       "      <td>0.296769</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82</th>\n",
       "      <td>Lowest E Conformer</td>\n",
       "      <td>-538.575959</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.819899</td>\n",
       "      <td>-538.7393</td>\n",
       "      <td>-538.526495</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.049465</td>\n",
       "      <td>0.048124</td>\n",
       "      <td>0.200661</td>\n",
       "      <td>-538.574618</td>\n",
       "      <td>-0.30375</td>\n",
       "      <td>0.01260</td>\n",
       "      <td>0.31635</td>\n",
       "      <td>-0.145575</td>\n",
       "      <td>0.03349</td>\n",
       "      <td>96.264850</td>\n",
       "      <td>99.970945</td>\n",
       "      <td>88.947129</td>\n",
       "      <td>98.814950</td>\n",
       "      <td>76.246834</td>\n",
       "      <td>92.470575</td>\n",
       "      <td>62.492429</td>\n",
       "      <td>78.988655</td>\n",
       "      <td>51.656089</td>\n",
       "      <td>60.988998</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>83</th>\n",
       "      <td>%Vbur_C4_3.0Å_min_Conformer</td>\n",
       "      <td>-538.574144</td>\n",
       "      <td>0.001815</td>\n",
       "      <td>1.138914</td>\n",
       "      <td>0.146275</td>\n",
       "      <td>0.119931</td>\n",
       "      <td>-538.737722</td>\n",
       "      <td>-538.524868</td>\n",
       "      <td>298.15</td>\n",
       "      <td>0.049276</td>\n",
       "      <td>0.047978</td>\n",
       "      <td>0.200779</td>\n",
       "      <td>-538.572847</td>\n",
       "      <td>-0.30391</td>\n",
       "      <td>0.00976</td>\n",
       "      <td>0.31367</td>\n",
       "      <td>-0.147075</td>\n",
       "      <td>0.03448</td>\n",
       "      <td>95.645015</td>\n",
       "      <td>99.970945</td>\n",
       "      <td>87.426748</td>\n",
       "      <td>98.504037</td>\n",
       "      <td>75.021417</td>\n",
       "      <td>91.903494</td>\n",
       "      <td>61.682352</td>\n",
       "      <td>78.593808</td>\n",
       "      <td>51.308888</td>\n",
       "      <td>60.729083</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>84 rows × 28 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                       log_name G(T)_spc(Hartree) ∆G(Hartree) ∆G(kcal/mol)  \\\n",
       "0                  Ac1_clust-10       -543.292382    0.006642     4.167876   \n",
       "1                  Ac1_clust-12       -543.294717    0.004308     2.703041   \n",
       "2                  Ac1_clust-18       -543.294049    0.004975     3.122097   \n",
       "3                  Ac1_clust-19        -543.29505    0.003974     2.493998   \n",
       "4                   Ac1_clust-2       -543.294733    0.004291     2.692864   \n",
       "..                          ...               ...         ...          ...   \n",
       "79             Ensemble Minimum                                              \n",
       "80             Ensemble Maximum                                              \n",
       "81               Ensemble Range                                              \n",
       "82           Lowest E Conformer       -538.575959         0.0          0.0   \n",
       "83  %Vbur_C4_3.0Å_min_Conformer       -538.574144    0.001815     1.138914   \n",
       "\n",
       "   e^(-∆G/RT) Mole Fraction E_spc (Hartree) H_spc(Hartree)       T       T*S  \\\n",
       "0    0.000881      0.000275     -543.537866    -543.230502  298.15   0.06188   \n",
       "1    0.010439      0.003258     -543.540547    -543.233299  298.15  0.061417   \n",
       "2    0.005146      0.001606     -543.542172    -543.234779  298.15  0.059269   \n",
       "3    0.014855      0.004637     -543.542868    -543.235277  298.15  0.059773   \n",
       "4     0.01062      0.003315     -543.542563    -543.235274  298.15  0.059459   \n",
       "..        ...           ...             ...            ...     ...       ...   \n",
       "79                                                                             \n",
       "80                                                                             \n",
       "81                                                                             \n",
       "82        1.0      0.819899       -538.7393    -538.526495  298.15  0.049465   \n",
       "83   0.146275      0.119931     -538.737722    -538.524868  298.15  0.049276   \n",
       "\n",
       "      T*qh_S ZPE(Hartree) qh_G(T)_spc(Hartree)     HOMO     LUMO        η  \\\n",
       "0   0.057455     0.291621          -543.287958 -0.35342  0.04394  0.39736   \n",
       "1    0.05729     0.291455          -543.290589 -0.35482  0.04101  0.39583   \n",
       "2   0.055892     0.291974          -543.290671 -0.35763  0.04185  0.39948   \n",
       "3   0.056092     0.292182          -543.291369 -0.35484  0.03948  0.39432   \n",
       "4   0.056186     0.291754           -543.29146 -0.35712  0.04151  0.39863   \n",
       "..       ...          ...                  ...      ...      ...      ...   \n",
       "79                                             -0.30391  0.00976  0.31367   \n",
       "80                                             -0.29989  0.01922  0.31911   \n",
       "81                                              0.00402  0.00946  0.00544   \n",
       "82  0.048124     0.200661          -538.574618 -0.30375  0.01260  0.31635   \n",
       "83  0.047978     0.200779          -538.572847 -0.30391  0.00976  0.31367   \n",
       "\n",
       "           μ        ω  %Vbur_C1_2.0Å  %Vbur_C4_2.0Å  %Vbur_C1_2.5Å  \\\n",
       "0  -0.154740  0.03013      94.473140      97.536803      82.479815   \n",
       "1  -0.156905  0.03110      96.064695      97.136493      85.509181   \n",
       "2  -0.157890  0.03120      96.600594      97.427040      87.545579   \n",
       "3  -0.157680  0.03153      96.148631      97.243027      86.515171   \n",
       "4  -0.157805  0.03124      96.529571      97.420584      87.604180   \n",
       "..       ...      ...            ...            ...            ...   \n",
       "79 -0.147075  0.03086      95.645015      99.970945      87.426748   \n",
       "80 -0.140335  0.03448      96.264850      99.970945      88.947129   \n",
       "81  0.006740  0.00362       0.619835       0.000000       1.520380   \n",
       "82 -0.145575  0.03349      96.264850      99.970945      88.947129   \n",
       "83 -0.147075  0.03448      95.645015      99.970945      87.426748   \n",
       "\n",
       "    %Vbur_C4_2.5Å  %Vbur_C1_3.0Å  %Vbur_C4_3.0Å  %Vbur_C1_3.5Å  %Vbur_C4_3.5Å  \\\n",
       "0       85.004558      65.471357      71.097475      48.637835      59.546217   \n",
       "1       82.992577      69.311494      67.682881      52.907193      54.992080   \n",
       "2       83.977406      72.267022      69.966105      56.176039      58.693044   \n",
       "3       84.332270      71.450387      70.174687      55.879612      58.273737   \n",
       "4       84.088097      72.508194      69.796633      56.595928      57.907426   \n",
       "..            ...            ...            ...            ...            ...   \n",
       "79      98.504037      75.021417      91.903494      61.682352      78.593808   \n",
       "80      98.814950      76.246834      92.470575      62.492429      78.995061   \n",
       "81       0.310913       1.225417       0.567081       0.810077       0.401253   \n",
       "82      98.814950      76.246834      92.470575      62.492429      78.988655   \n",
       "83      98.504037      75.021417      91.903494      61.682352      78.593808   \n",
       "\n",
       "    %Vbur_C1_4.0Å  %Vbur_C4_4.0Å  \n",
       "0       37.247455      48.395118  \n",
       "1       40.855627      43.393489  \n",
       "2       43.969958      47.363990  \n",
       "3       44.008364      46.574545  \n",
       "4       44.416082      46.173810  \n",
       "..            ...            ...  \n",
       "79      51.141689      60.729083  \n",
       "80      51.656089      61.025852  \n",
       "81       0.514400       0.296769  \n",
       "82      51.656089      60.988998  \n",
       "83      51.308888      60.729083  \n",
       "\n",
       "[84 rows x 28 columns]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "display(properties_df_master.head())\n",
    "display(all_df_master)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c987b2b6",
   "metadata": {},
   "source": [
    "### Save to Microsoft Excelᵀᴹ "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "77a6d107",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2024-02-09T18:44:51.557459Z",
     "start_time": "2024-02-09T18:44:51.444212Z"
    },
    "run_control": {
     "marked": false
    }
   },
   "outputs": [],
   "source": [
    "all_df_master.to_excel('All_Conformer_and_Summary_Properties_example.xlsx', index = False)\n",
    "properties_df_master.to_excel('Summary_Properties_example.xlsx', index = False)"
   ]
  }
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