Psi4+TorchANI.ipynb

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        "<a href=\"https://colab.research.google.com/github/pablo-arantes/ParametrizANI/blob/main/Psi4%2BTorchANI.ipynb\" target=\"_parent\"><img src=\"https://colab.research.google.com/assets/colab-badge.svg\" alt=\"Open In Colab\"/></a>"
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      "source": [
        "# **ParametrizANI - Dihedral Parametrization in the Cloud with TorchANI**\n",
        "\n",
        "This is a Jupyter notebook to set up a protocol to calculate a reference dihedral potential with Psi4 and TorchANI (structural optimization), a PyTorch-based program for training/inference of ANI (ANAKIN-ME) deep learning models to obtain potential energy surfaces and other physical properties of molecular systems.  TorchANI is open-source and freely available on GitHub: https://github.com/aiqm/torchani.\n",
        "\n",
        "The main goal of this notebook is to demonstrate how to harness the power of cloud-computing to parametrize compounds in a cheap and yet feasible fashion.\n",
        "\n",
        "---\n",
        "\n",
        " **This notebook is NOT a standard protocol for parametrization!** It is just simple parametrization pipeline illustrating each step of a protocol.\n",
        "\n",
        "---\n",
        "**Bugs**\n",
        "- If you encounter any bugs, please report the issue to https://github.com/pablo-arantes/ParametrizANI/issues\n",
        "\n",
        "**Acknowledgments**\n",
        "- We would like to thank the [Psi4](https://psicode.org/) team for developing an excellent and open source suite of ab initio quantum chemistry.\n",
        "\n",
        "- We would like to thank the [Roitberg](https://roitberg.chem.ufl.edu/) team for developing the fantastic [TorchANI](https://github.com/aiqm/torchani).\n",
        "\n",
        "- We would like to thank the [Xavier Barril](http://www.ub.edu/bl/) team for their protocol on dihedrals parametrization and for the genetic algorithm script.\n",
        "\n",
        "- We would like to thank [iwatobipen](https://twitter.com/iwatobipen) for his fantastic [blog](https://iwatobipen.wordpress.com/) on chemoinformatics.\n",
        "\n",
        "- Also, credit to [David Koes](https://github.com/dkoes) for his awesome [py3Dmol](https://3dmol.csb.pitt.edu/) plugin.\n",
        "\n",
        "\n",
        "- Finally, we would like to thank [Making it rain](https://github.com/pablo-arantes/making-it-rain) team, **Pablo R. Arantes** ([@pablitoarantes](https://twitter.com/pablitoarantes)), **Marcelo D. Polêto** ([@mdpoleto](https://twitter.com/mdpoleto)), **Conrado Pedebos** ([@ConradoPedebos](https://twitter.com/ConradoPedebos)) and **Rodrigo Ligabue-Braun** ([@ligabue_braun](https://twitter.com/ligabue_braun)), for their amazing work.\n",
        "\n",
        "- For related notebooks see: https://github.com/pablo-arantes/ParametrizANI"
      ],
      "metadata": {
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    {
      "cell_type": "markdown",
      "source": [
        "# **Overview:**\n",
        "\n",
        "**1.** Create the conformers for each dihedral angle.\n",
        "\n",
        "**2.** Perform structural optimization, of each conformer, with TorchANI.\n",
        "\n",
        "**3.** Calculate reference curve with Psi4."
      ],
      "metadata": {
        "id": "v2g7VesNox4Y"
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    {
      "cell_type": "markdown",
      "source": [
        "# **Setting the environment for the calculation**\n",
        "\n",
        "Firstly, we need to install all necessary libraries and packages for our protocol. The main packages we will be installing are:\n",
        "\n",
        "1.    Anaconda (https://docs.conda.io/en/latest/miniconda.html)\n",
        "2.    Psi4 (https://psicode.org/)\n",
        "3.    RDKit (https://www.rdkit.org/)\n",
        "4.    py3Dmol (https://pypi.org/project/py3Dmol/)\n",
        "5.    Numpy (https://numpy.org/)\n",
        "6.    Matplotlib (https://matplotlib.org/)\n",
        "7.    TorchANI (https://aiqm.github.io/torchani/)"
      ],
      "metadata": {
        "id": "oThiVH9cpQHP"
      }
    },
    {
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      "execution_count": null,
      "metadata": {
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          "base_uri": "https://localhost:8080/"
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        "id": "1ni1KdV03cuU",
        "outputId": "9e6f6b3a-0704-4ddf-99a0-0e221f50f742"
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          "text": [
            "\u001b[?25l     \u001b[32m-\u001b[0m \u001b[32m0 bytes\u001b[0m \u001b[31m?\u001b[0m \u001b[33m0:00:00\u001b[0m\r\u001b[2K     \u001b[32m-\u001b[0m \u001b[32m10.2 kB\u001b[0m \u001b[31m?\u001b[0m \u001b[33m0:00:00\u001b[0m\r\u001b[2K     \u001b[32m\\\u001b[0m \u001b[32m34.8 kB\u001b[0m \u001b[31m402.5 kB/s\u001b[0m \u001b[33m0:00:00\u001b[0m\r\u001b[2K     \u001b[32m\\\u001b[0m \u001b[32m34.8 kB\u001b[0m \u001b[31m402.5 kB/s\u001b[0m \u001b[33m0:00:00\u001b[0m\r\u001b[2K     \u001b[32m\\\u001b[0m \u001b[32m34.8 kB\u001b[0m \u001b[31m402.5 kB/s\u001b[0m \u001b[33m0:00:00\u001b[0m\n",
            "\u001b[?25h  Installing build dependencies ... \u001b[?25l\u001b[?25hdone\n",
            "  Getting requirements to build wheel ... \u001b[?25l\u001b[?25hdone\n",
            "  Preparing metadata (pyproject.toml) ... \u001b[?25l\u001b[?25hdone\n",
            "  Building wheel for condacolab (pyproject.toml) ... \u001b[?25l\u001b[?25hdone\n",
            "⏬ Downloading https://github.com/jaimergp/miniforge/releases/latest/download/Mambaforge-colab-Linux-x86_64.sh...\n",
            "📦 Installing...\n",
            "📌 Adjusting configuration...\n",
            "🩹 Patching environment...\n",
            "⏲ Done in 0:00:26\n",
            "🔁 Restarting kernel...\n"
          ]
        }
      ],
      "source": [
        "#@title **Install Conda Colab**\n",
        "#@markdown It will restart the kernel (session), don't worry.\n",
        "!pip install -q condacolab\n",
        "import condacolab\n",
        "condacolab.install()"
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Install dependencies**\n",
        "#@markdown It will take a few minutes, please, drink a coffee and wait. ;-)\n",
        "# install dependencies\n",
        "import subprocess\n",
        "import sys\n",
        "subprocess.run(\"rm -rf /usr/local/conda-meta/pinned\", shell=True)\n",
        "subprocess.run(\"pip -q install py3Dmol\", shell=True)\n",
        "subprocess.run(\"mamba install -c anaconda intel-openmp\", shell=True)\n",
        "subprocess.run(\"mamba install -c psi4 psi4 resp\", shell=True)\n",
        "subprocess.run(\"mamba install pytorch torchvision -c pytorch\", shell=True)\n",
        "subprocess.run(\"pip install torchani\", shell=True)\n",
        "subprocess.run(\"pip install ase\", shell=True)\n",
        "subprocess.run(\"pip install rdkit-pypi\", shell=True)\n",
        "subprocess.run(\"mamba install -c conda-forge debtcollector\", shell=True)\n",
        "subprocess.run(\"pip install git+https://github.com/pablo-arantes/psikit\", shell=True)\n",
        "subprocess.run(\"mamba install -c conda-forge openbabel -y\", shell=True)"
      ],
      "metadata": {
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        "id": "WoBBJXwi3qvJ"
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      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Please, provide the necessary information for the molecule**:\n",
        "\n",
        "#@markdown Type the smiles or filename (PDB and MOL formats) of your molecule. **Ex: C=CC(=O)OC, molecule.pdb or molecule.mol**\n",
        "\n",
        "#@markdown Just remind you that if you want to use pdb or mol file, you should first upload the file here in Colab.\n",
        "\n",
        "#@markdown If you don't know the exactly smiles, please, check at https://pubchem.ncbi.nlm.nih.gov/\n",
        "from rdkit import Chem\n",
        "from rdkit.Chem import AllChem\n",
        "from rdkit.Chem import Draw\n",
        "from rdkit.Chem import rdMolTransforms\n",
        "from rdkit.Chem.Draw import rdMolDraw2D\n",
        "from rdkit.Chem import rdDepictor\n",
        "from IPython.display import SVG\n",
        "import ipywidgets as widgets\n",
        "import rdkit\n",
        "from rdkit.Chem.Draw import IPythonConsole\n",
        "AllChem.SetPreferCoordGen(True)\n",
        "from IPython.display import Image\n",
        "from openbabel import pybel\n",
        "import os\n",
        "\n",
        "def mol_with_atom_index(mol):\n",
        "    for atom in mol.GetAtoms():\n",
        "        atom.SetAtomMapNum(atom.GetIdx())\n",
        "    return mol\n",
        "\n",
        "import py3Dmol\n",
        "\n",
        "\n",
        "workDir = \"/content/\"\n",
        "Type = \"smiles\" #@param [\"smiles\", \"pdb\", \"mol\"]\n",
        "\n",
        "smiles_or_filename = 'C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2' #@param {type:\"string\"}\n",
        "\n",
        "if Type == \"smiles\":\n",
        "  Smiles = smiles_or_filename\n",
        "  smiles_fig = Chem.MolFromSmiles(Smiles)\n",
        "  hmol = Chem.AddHs(smiles_fig)\n",
        "elif Type == \"pdb\":\n",
        "  mol= [m for m in pybel.readfile(filename=smiles_or_filename, format='pdb')][0]\n",
        "  out=pybel.Outputfile(filename='mol.mol',format='mol',overwrite=True)\n",
        "  out.write(mol)\n",
        "  out.close()\n",
        "  mol = Chem.MolFromMolFile('mol.mol')\n",
        "  Smiles = Chem.MolToSmiles(mol)\n",
        "  smiles_fig = Chem.MolFromSmiles(Smiles)\n",
        "  hmol = Chem.AddHs(smiles_fig)\n",
        "else:\n",
        "  mol = Chem.MolFromMolFile(smiles_or_filename)\n",
        "  Smiles = Chem.MolToSmiles(mol)\n",
        "  smiles_fig = Chem.MolFromSmiles(Smiles)\n",
        "  hmol = Chem.AddHs(smiles_fig)\n",
        "\n",
        "\n",
        "d2d = rdMolDraw2D.MolDraw2DSVG(600, 600)\n",
        "d2d.drawOptions().addAtomIndices=True\n",
        "d2d.DrawMolecule(hmol)\n",
        "d2d.FinishDrawing()\n",
        "svg = d2d.GetDrawingText()\n",
        "with open('smiles.svg', 'w') as f:\n",
        "    f.write(svg)\n",
        "print(\"Smiles: \" + str(Smiles))\n",
        "SVG(svg)"
      ],
      "metadata": {
        "cellView": "form",
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          "base_uri": "https://localhost:8080/",
          "height": 639
        },
        "id": "r7EnjNwHLgu0",
        "outputId": "2884f807-2b31-4373-90b8-898d39250367"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Smiles: C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2\n"
          ]
        },
        {
          "output_type": "execute_result",
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          },
          "metadata": {},
          "execution_count": 2
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title ### **Set your dihedral angle**\n",
        "#@markdown Type the number of atoms for your dihedral angle.\n",
        "#@markdown The dihedral angle we will perform the dihedral scan will be defined by these atoms.\n",
        "from termcolor import colored\n",
        "\n",
        "atom1 = '6' #@param {type:\"string\"}\n",
        "atom2 = '7' #@param {type:\"string\"}\n",
        "atom3 = '8' #@param {type:\"string\"}\n",
        "atom4 = '9' #@param {type:\"string\"}\n",
        "\n",
        "#@markdown Select step size in degrees for the dihedral angle rotation:\n",
        "degrees_steps = \"30\" #@param [\"10\", \"15\", \"20\", \"30\", \"45\", \"60\"]\n",
        "with open('degrees.dat', 'w') as f:\n",
        "  f.write(degrees_steps)\n",
        "\n",
        "optimization = \"MMFF94\" #@param [\"ANI\", \"MMFF94\"]\n",
        "\n",
        "if optimization == \"MMFF94\":\n",
        "  mol = Chem.MolFromSmiles(Smiles)\n",
        "  hmol = Chem.AddHs(mol)\n",
        "  AllChem.EmbedMolecule(hmol)\n",
        "  mp = AllChem.MMFFGetMoleculeProperties(hmol)\n",
        "  ff = AllChem.MMFFGetMoleculeForceField(hmol, mp)\n",
        "  AllChem.OptimizeMolecule(ff, maxIters=1000)\n",
        "  ff.Minimize()\n",
        "  charge_mol = Chem.rdPartialCharges.ComputeGasteigerCharges(hmol)\n",
        "  charge = Chem.GetFormalCharge(hmol)\n",
        "  print(\"Charge = \" + str(charge))\n",
        "  if not charge == 0:\n",
        "    print(colored(\"ANI cannot do charged system yet, stay tuned!\", 'red'))\n",
        "    exit()\n",
        "  else:\n",
        "    pass\n",
        "  mol_end = mol_with_atom_index(hmol)\n",
        "  IPythonConsole.drawMol3D(hmol)\n",
        "else:\n",
        "  from typing import List\n",
        "  from ase import Atoms\n",
        "  from ase.lattice.cubic import Diamond\n",
        "  from ase.md.langevin import Langevin\n",
        "  from ase.optimize import BFGS\n",
        "  from ase import io\n",
        "  from ase.io import read, write\n",
        "  from ase import units\n",
        "  from ase.constraints import ExternalForce, FixInternals\n",
        "  import torch\n",
        "  import torchani\n",
        "  import pandas as pd\n",
        "  import numpy as np\n",
        "  from torchani.units import HARTREE_TO_KCALMOL\n",
        "  device = torch.device('cuda' if torch.cuda.is_available() else 'cpu')\n",
        "\n",
        "  model = torchani.models.ANI2x(periodic_table_index=True).to(device)\n",
        "  calculator = torchani.models.ANI2x().ase()\n",
        "  print(\"Model = ANI2x\")\n",
        "\n",
        "\n",
        "  def mol2arr(mols, device=device):\n",
        "      coordinates = []\n",
        "      spices = []\n",
        "      for mol in mols:\n",
        "          pos = mol.GetConformer().GetPositions().tolist()\n",
        "          atomnums = [a.GetAtomicNum() for a in mol.GetAtoms()]\n",
        "          coordinates.append(pos)\n",
        "          spices.append(atomnums)\n",
        "      coordinates = torch.tensor(coordinates, requires_grad=True, device=device)\n",
        "      species = torch.tensor(spices, device=device)\n",
        "      return coordinates, species\n",
        "\n",
        "  mol = Chem.MolFromSmiles(Smiles)\n",
        "  hmol = Chem.AddHs(mol)\n",
        "  AllChem.EmbedMolecule(hmol)\n",
        "  mp = AllChem.MMFFGetMoleculeProperties(hmol)\n",
        "  ff = AllChem.MMFFGetMoleculeForceField(hmol, mp)\n",
        "  AllChem.OptimizeMolecule(ff, maxIters=1000)\n",
        "  ff.Minimize()\n",
        "  charge_mol = Chem.rdPartialCharges.ComputeGasteigerCharges(hmol)\n",
        "  charge = Chem.GetFormalCharge(hmol)\n",
        "  print(\"Charge = \" + str(charge))\n",
        "  if not charge == 0:\n",
        "    print(colored(\"ANI cannot do charged system yet, stay tuned!\", 'red'))\n",
        "    exit()\n",
        "  else:\n",
        "    pass\n",
        "  AllChem.MolToMolFile(hmol, (os.path.join(workDir, f\"start.mol\")))\n",
        "  mol_deg = AllChem.MolFromMolFile ((os.path.join(workDir, f\"start.mol\")), removeHs=False)\n",
        "  mol = io.read(os.path.join(workDir, f\"start.mol\"))\n",
        "  coordinates, species = mol2arr([mol_deg], device)\n",
        "  tensor1 = coordinates.detach().numpy()\n",
        "  atoms = Atoms(mol, positions=tensor1[0])\n",
        "  atoms.center(vacuum=3.0)\n",
        "  atoms.set_calculator(calculator)\n",
        "  print(\"Begin minimizing \")\n",
        "  opt = BFGS(atoms)\n",
        "  opt.run(fmax=0.0001)\n",
        "  write((os.path.join(workDir, f\"start_min.xyz\")), format=\"xyz\", images=atoms)\n",
        "\n",
        "  atomic_symbols = []\n",
        "  xyz_coordinates = []\n",
        "\n",
        "  with open((os.path.join(workDir, f\"start_min.xyz\")), \"r\") as file:\n",
        "    for line_number,line in enumerate(file):\n",
        "      if line_number == 0:\n",
        "        num_atoms = int(line)\n",
        "      elif line_number == 1:\n",
        "        comment = line # might have useful information\n",
        "      else:\n",
        "        atomic_symbol, x, y, z = line.split()\n",
        "        atomic_symbols.append(atomic_symbol)\n",
        "        xyz_coordinates.append([float(x),float(y),float(z)])\n",
        "\n",
        "  from rdkit.Geometry import Point3D\n",
        "  conf = mol_deg.GetConformer()\n",
        "\n",
        "  for i in range(mol_deg.GetNumAtoms()):\n",
        "    x,y,z = xyz_coordinates[i]\n",
        "    conf.SetAtomPosition(i,Point3D(x,y,z))\n",
        "  AllChem.MolToMolFile(mol_deg, (os.path.join(workDir, f\"start_min.mol\")))\n",
        "\n",
        "\n",
        "  hmol = AllChem.MolFromMolFile ((os.path.join(workDir, f\"start_min.mol\")), removeHs=False)\n",
        "  mol_end = mol_with_atom_index(hmol)\n",
        "  IPythonConsole.drawMol3D(hmol)"
      ],
      "metadata": {
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          "height": 434
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      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Charge = 0\n"
          ]
        },
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    },
    {
      "cell_type": "code",
      "source": [
        "#@title ### **Create the conformers based on your dihedral angle**\n",
        "#@markdown Run this cell to create the conformers based on your selections from previous cell. To do so, we will rotate the dihedral from -180 to 180 degrees (with a step size chosen in the previous cell).\n",
        "\n",
        "#@markdown **Important**: The output will show just a few conformers, not all of them. If you check the **mol_files** folder, all of your conformers will be there.\n",
        "\n",
        "\n",
        "#Create the conformers and save in the folder\n",
        "import glob\n",
        "import copy\n",
        "import numpy as np\n",
        "from IPython.display import display\n",
        "\n",
        "if os.path.exists(os.path.join(workDir, \"mol_files\")):\n",
        "  for f in glob.glob(os.path.join(workDir, \"mol_files/*.mol\")):\n",
        "    os.remove(f)\n",
        "else:\n",
        "  os.mkdir(os.path.join(workDir, \"mol_files\"))\n",
        "\n",
        "confs = []\n",
        "filenames = []\n",
        "\n",
        "if optimization == \"ANI\":\n",
        "  hmol = AllChem.MolFromMolFile ((os.path.join(workDir, f\"start_min.mol\")), removeHs=False)\n",
        "else:\n",
        "  pass\n",
        "\n",
        "for deg in range(-180, (180+int(degrees_steps)), int(degrees_steps)):\n",
        "    rdMolTransforms.SetDihedralDeg(hmol.GetConformer(0), int(atom1), int(atom2), int(atom3), int(atom4), deg)\n",
        "    mp = AllChem.MMFFGetMoleculeProperties(hmol)\n",
        "    ff = AllChem.MMFFGetMoleculeForceField(hmol, mp)\n",
        "    ff.MMFFAddTorsionConstraint(int(atom1), int(atom2), int(atom3), int(atom4), False, deg, deg, 1000.0,)\n",
        "    # for a in hmol.GetAtoms():\n",
        "    #     if (a.GetAtomicNum() > 1):\n",
        "    #         ff.MMFFAddPositionConstraint(a.GetIdx(), 0.0, 1.e4)\n",
        "    AllChem.OptimizeMolecule(ff, maxIters=200)\n",
        "    ff.Minimize(maxIts=1000)\n",
        "    AllChem.MolToMolFile(hmol, (os.path.join(workDir, \"mol_files/\" + str(deg) + \".mol\")))\n",
        "    if deg % 90 == 0:\n",
        "        print(deg)\n",
        "        display(IPythonConsole.drawMol3D(hmol))"
      ],
      "metadata": {
        "cellView": "form",
        "id": "Xagh7_3KLvPP",
        "outputId": "d866744f-b97e-42a4-9894-b1d795052367",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 1000
        }
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "-180\n"
          ]
        },
        {
          "output_type": "display_data",
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              "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
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              "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
              "        </div>\n",
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              "  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.0.1/3Dmol-min.js');\n",
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            "90\n"
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              "        <p id=\"3dmolwarning_16787573733208861\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
              "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
              "        </div>\n",
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              "\n",
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      "source": [
        "#@title **Geometry optimization of conformers with TorchANI**:\n",
        "\n",
        "#@markdown Please, select your ANI model:\n",
        "model_name = \"ANI-2x\" #@param [\"ANI-1x\", \"ANI-1ccx\", \"ANI-2x\"]\n",
        "\n",
        "#@markdown Convergence threshold for geometry optimization:\n",
        "\n",
        "opt_tol = 0.0001 #@param {type:\"slider\", min:0.0001, max:0.01, step:0.0001}\n",
        "\n",
        "from typing import List\n",
        "from ase import Atoms\n",
        "from ase.lattice.cubic import Diamond\n",
        "from ase.md.langevin import Langevin\n",
        "from ase.optimize import BFGS\n",
        "from ase import io\n",
        "from ase.io import read, write\n",
        "from ase import units\n",
        "from ase.constraints import ExternalForce, FixInternals\n",
        "from ase.calculators.psi4 import Psi4\n",
        "from ase.build import molecule\n",
        "import torch\n",
        "import torchani\n",
        "import pandas as pd\n",
        "import numpy as np\n",
        "from torchani.units import HARTREE_TO_KCALMOL\n",
        "\n",
        "# device = torch.device('cuda' if torch.cuda.is_available() else 'cpu')\n",
        "device = torch.device('cpu')\n",
        "\n",
        "if model_name == \"ANI-2x\":\n",
        "  model = torchani.models.ANI2x(periodic_table_index=True).to(device)\n",
        "  calculator = torchani.models.ANI2x().ase()\n",
        "  print(\"Model = ANI2x\")\n",
        "elif model_name == \"ANI-1ccx\":\n",
        "  model = torchani.models.ANI1ccx(periodic_table_index=True).to(device)\n",
        "  calculator = torchani.models.ANI1ccx().ase()\n",
        "  print(\"Model = ANI1ccx\")\n",
        "elif model_name == \"ANI-1x\":\n",
        "  model = torchani.models.ANI1x(periodic_table_index=True).to(device)\n",
        "  calculator = torchani.models.ANI1x().ase()\n",
        "  print(\"Model = ANI1x\")\n",
        "else:\n",
        "  pass\n",
        "\n",
        "def mol2arr(mols, device=device):\n",
        "    coordinates = []\n",
        "    spices = []\n",
        "    for mol in mols:\n",
        "        pos = mol.GetConformer().GetPositions().tolist()\n",
        "        atomnums = [a.GetAtomicNum() for a in mol.GetAtoms()]\n",
        "        coordinates.append(pos)\n",
        "        spices.append(atomnums)\n",
        "    coordinates = torch.tensor(coordinates,\n",
        "                               requires_grad=True,\n",
        "                               device=device)\n",
        "    species = torch.tensor(spices, device=device)\n",
        "    return coordinates, species\n",
        "\n",
        "\n",
        "for deg in range(-180, (180+int(degrees_steps)), int(degrees_steps)):\n",
        "  mol_deg = AllChem.MolFromMolFile ((os.path.join(workDir, \"mol_files/\" + str(deg) + \".mol\")), removeHs=False)\n",
        "  mol = io.read(os.path.join(workDir, \"mol_files/\" + str(deg) + \".mol\"))\n",
        "  coordinates, species = mol2arr([mol_deg], device)\n",
        "  tensor1 = coordinates.detach().numpy()\n",
        "  atoms = Atoms(mol, positions=tensor1[0])\n",
        "  atoms.center(vacuum=3.0)\n",
        "  dihedral_indices1 = [int(atom1), int(atom2), int(atom3), int(atom4)]\n",
        "  dihedral1 = [atoms.get_dihedral(*dihedral_indices1), dihedral_indices1]\n",
        "  c = FixInternals(dihedrals_deg=[dihedral1])\n",
        "  atoms.set_constraint(c)\n",
        "  atoms.set_calculator(calculator)\n",
        "  print(\"Begin minimizing \" + str(deg) + \".mol\" )\n",
        "  opt = BFGS(atoms)\n",
        "  opt.run(fmax=opt_tol)\n",
        "  write((os.path.join(workDir, \"mol_files/\" + str(deg) + \"_min.xyz\")), format=\"xyz\", images=atoms)\n",
        "\n",
        "  atomic_symbols = []\n",
        "  xyz_coordinates = []\n",
        "\n",
        "  with open((os.path.join(workDir, \"mol_files/\" + str(deg) + \"_min.xyz\")), \"r\") as file:\n",
        "    for line_number,line in enumerate(file):\n",
        "        if line_number == 0:\n",
        "            num_atoms = int(line)\n",
        "        elif line_number == 1:\n",
        "            comment = line # might have useful information\n",
        "        else:\n",
        "            atomic_symbol, x, y, z = line.split()\n",
        "            atomic_symbols.append(atomic_symbol)\n",
        "            xyz_coordinates.append([float(x),float(y),float(z)])\n",
        "\n",
        "  from rdkit.Geometry import Point3D\n",
        "  conf = mol_deg.GetConformer()\n",
        "\n",
        "  for i in range(mol_deg.GetNumAtoms()):\n",
        "    x,y,z = xyz_coordinates[i]\n",
        "    conf.SetAtomPosition(i,Point3D(x,y,z))\n",
        "  AllChem.MolToMolFile(mol_deg, (os.path.join(workDir, \"mol_files/\" + str(deg) + \"_min.mol\")))\n",
        "  AllChem.MolToPDBFile(mol_deg, (os.path.join(workDir, \"mol_files/\" + str(deg) + \"_min.pdb\")))"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "cellView": "form",
        "id": "qEOjmYddMJvN",
        "outputId": "6e181cea-3664-4d03-d4bb-1e6856e21c3a"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Downloading ANI model parameters ...\n",
            "Model = ANI2x\n",
            "Begin minimizing -180.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 01:30:21   -17792.078924        1.2591\n"
          ]
        },
        {
          "output_type": "stream",
          "name": "stderr",
          "text": [
            "/usr/local/lib/python3.9/site-packages/torchani/ase.py:50: UserWarning: Creating a tensor from a list of numpy.ndarrays is extremely slow. Please consider converting the list to a single numpy.ndarray with numpy.array() before converting to a tensor. (Triggered internally at /opt/conda/conda-bld/pytorch_1670525495809/work/torch/csrc/utils/tensor_new.cpp:230.)\n",
            "  cell = torch.tensor(self.atoms.get_cell(complete=True),\n"
          ]
        },
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "BFGS:    1 01:30:21   -17792.094571        1.2385\n",
            "BFGS:    2 01:30:21   -17792.109440        0.2693\n",
            "BFGS:    3 01:30:21   -17792.115294        0.2137\n",
            "BFGS:    4 01:30:21   -17792.121447        0.2380\n",
            "BFGS:    5 01:30:22   -17792.126873        0.1877\n",
            "BFGS:    6 01:30:22   -17792.130643        0.1666\n",
            "BFGS:    7 01:30:22   -17792.133817        0.1212\n",
            "BFGS:    8 01:30:22   -17792.135819        0.1028\n",
            "BFGS:    9 01:30:22   -17792.137671        0.1049\n",
            "BFGS:   10 01:30:22   -17792.139993        0.1238\n",
            "BFGS:   11 01:30:23   -17792.142317        0.0872\n",
            "BFGS:   12 01:30:23   -17792.144593        0.1017\n",
            "BFGS:   13 01:30:23   -17792.147316        0.1232\n",
            "BFGS:   14 01:30:23   -17792.149905        0.1370\n",
            "BFGS:   15 01:30:23   -17792.151968        0.1103\n",
            "BFGS:   16 01:30:23   -17792.153751        0.0952\n",
            "BFGS:   17 01:30:23   -17792.155925        0.1116\n",
            "BFGS:   18 01:30:24   -17792.158586        0.1326\n",
            "BFGS:   19 01:30:24   -17792.160691        0.1069\n",
            "BFGS:   20 01:30:24   -17792.162037        0.0923\n",
            "BFGS:   21 01:30:24   -17792.163045        0.0767\n",
            "BFGS:   22 01:30:24   -17792.164026        0.1017\n",
            "BFGS:   23 01:30:24   -17792.164924        0.0809\n",
            "BFGS:   24 01:30:24   -17792.165676        0.0855\n",
            "BFGS:   25 01:30:25   -17792.166407        0.0732\n",
            "BFGS:   26 01:30:25   -17792.167353        0.0962\n",
            "BFGS:   27 01:30:25   -17792.168723        0.1095\n",
            "BFGS:   28 01:30:25   -17792.170323        0.0883\n",
            "BFGS:   29 01:30:25   -17792.171977        0.0859\n",
            "BFGS:   30 01:30:25   -17792.173446        0.0689\n",
            "BFGS:   31 01:30:25   -17792.174574        0.0750\n",
            "BFGS:   32 01:30:26   -17792.175387        0.0650\n",
            "BFGS:   33 01:30:26   -17792.176062        0.0654\n",
            "BFGS:   34 01:30:26   -17792.176769        0.0664\n",
            "BFGS:   35 01:30:26   -17792.177548        0.0662\n",
            "BFGS:   36 01:30:26   -17792.178298        0.0495\n",
            "BFGS:   37 01:30:26   -17792.179012        0.0542\n",
            "BFGS:   38 01:30:26   -17792.179755        0.0626\n",
            "BFGS:   39 01:30:27   -17792.180530        0.0606\n",
            "BFGS:   40 01:30:27   -17792.181233        0.0573\n",
            "BFGS:   41 01:30:27   -17792.181792        0.0540\n",
            "BFGS:   42 01:30:27   -17792.182280        0.0572\n",
            "BFGS:   43 01:30:27   -17792.182798        0.0515\n",
            "BFGS:   44 01:30:27   -17792.183322        0.0486\n",
            "BFGS:   45 01:30:27   -17792.183737        0.0499\n",
            "BFGS:   46 01:30:28   -17792.184019        0.0350\n",
            "BFGS:   47 01:30:28   -17792.184248        0.0310\n",
            "BFGS:   48 01:30:28   -17792.184510        0.0340\n",
            "BFGS:   49 01:30:28   -17792.184848        0.0362\n",
            "BFGS:   50 01:30:28   -17792.185278        0.0416\n",
            "BFGS:   51 01:30:28   -17792.185753        0.0454\n",
            "BFGS:   52 01:30:28   -17792.186182        0.0480\n",
            "BFGS:   53 01:30:29   -17792.186559        0.0512\n",
            "BFGS:   54 01:30:29   -17792.186959        0.0426\n",
            "BFGS:   55 01:30:29   -17792.187471        0.0434\n",
            "BFGS:   56 01:30:29   -17792.188120        0.0600\n",
            "BFGS:   57 01:30:29   -17792.188830        0.0644\n",
            "BFGS:   58 01:30:29   -17792.189522        0.0656\n",
            "BFGS:   59 01:30:29   -17792.190233        0.0603\n",
            "BFGS:   60 01:30:29   -17792.191034        0.0531\n",
            "BFGS:   61 01:30:29   -17792.191951        0.0779\n",
            "BFGS:   62 01:30:29   -17792.192981        0.0894\n",
            "BFGS:   63 01:30:29   -17792.194042        0.0706\n",
            "BFGS:   64 01:30:29   -17792.194994        0.0622\n",
            "BFGS:   65 01:30:29   -17792.195724        0.0653\n",
            "BFGS:   66 01:30:29   -17792.196311        0.0674\n",
            "BFGS:   67 01:30:30   -17792.196929        0.0585\n",
            "BFGS:   68 01:30:30   -17792.197707        0.0586\n",
            "BFGS:   69 01:30:30   -17792.198539        0.0679\n",
            "BFGS:   70 01:30:30   -17792.199278        0.0713\n",
            "BFGS:   71 01:30:30   -17792.199858        0.0737\n",
            "BFGS:   72 01:30:30   -17792.200491        0.0675\n",
            "BFGS:   73 01:30:30   -17792.201303        0.0807\n",
            "BFGS:   74 01:30:30   -17792.202553        0.0715\n",
            "BFGS:   75 01:30:30   -17792.203744        0.0654\n",
            "BFGS:   76 01:30:30   -17792.204699        0.0719\n",
            "BFGS:   77 01:30:30   -17792.205473        0.0756\n",
            "BFGS:   78 01:30:30   -17792.206402        0.0740\n",
            "BFGS:   79 01:30:30   -17792.207597        0.0815\n",
            "BFGS:   80 01:30:30   -17792.209387        0.1007\n",
            "BFGS:   81 01:30:31   -17792.210385        0.0794\n",
            "BFGS:   82 01:30:31   -17792.211406        0.0763\n",
            "BFGS:   83 01:30:31   -17792.212198        0.0516\n",
            "BFGS:   84 01:30:31   -17792.212779        0.0556\n",
            "BFGS:   85 01:30:31   -17792.213167        0.0438\n",
            "BFGS:   86 01:30:31   -17792.213497        0.0462\n",
            "BFGS:   87 01:30:31   -17792.213859        0.0394\n",
            "BFGS:   88 01:30:31   -17792.214300        0.0632\n",
            "BFGS:   89 01:30:31   -17792.214890        0.0587\n",
            "BFGS:   90 01:30:31   -17792.215703        0.0889\n",
            "BFGS:   91 01:30:31   -17792.216757        0.0942\n",
            "BFGS:   92 01:30:31   -17792.217776        0.0724\n",
            "BFGS:   93 01:30:31   -17792.218916        0.0834\n",
            "BFGS:   94 01:30:32   -17792.220028        0.1026\n",
            "BFGS:   95 01:30:32   -17792.221318        0.0910\n",
            "BFGS:   96 01:30:32   -17792.222326        0.0744\n",
            "BFGS:   97 01:30:32   -17792.223172        0.0719\n",
            "BFGS:   98 01:30:32   -17792.223673        0.0472\n",
            "BFGS:   99 01:30:32   -17792.224324        0.0595\n",
            "BFGS:  100 01:30:32   -17792.224889        0.0400\n",
            "BFGS:  101 01:30:32   -17792.225235        0.0576\n",
            "BFGS:  102 01:30:32   -17792.225562        0.0378\n",
            "BFGS:  103 01:30:32   -17792.225849        0.0394\n",
            "BFGS:  104 01:30:32   -17792.226125        0.0323\n",
            "BFGS:  105 01:30:32   -17792.226269        0.0369\n",
            "BFGS:  106 01:30:32   -17792.226414        0.0304\n",
            "BFGS:  107 01:30:32   -17792.226611        0.0257\n",
            "BFGS:  108 01:30:32   -17792.226765        0.0275\n",
            "BFGS:  109 01:30:33   -17792.226888        0.0216\n",
            "BFGS:  110 01:30:33   -17792.226980        0.0242\n",
            "BFGS:  111 01:30:33   -17792.227073        0.0263\n",
            "BFGS:  112 01:30:33   -17792.227217        0.0292\n",
            "BFGS:  113 01:30:33   -17792.227410        0.0327\n",
            "BFGS:  114 01:30:33   -17792.227527        0.0196\n",
            "BFGS:  115 01:30:33   -17792.227594        0.0203\n",
            "BFGS:  116 01:30:33   -17792.227676        0.0248\n",
            "BFGS:  117 01:30:33   -17792.227762        0.0271\n",
            "BFGS:  118 01:30:33   -17792.227853        0.0331\n",
            "BFGS:  119 01:30:33   -17792.227965        0.0282\n",
            "BFGS:  120 01:30:33   -17792.228078        0.0253\n",
            "BFGS:  121 01:30:33   -17792.228204        0.0240\n",
            "BFGS:  122 01:30:33   -17792.228290        0.0299\n",
            "BFGS:  123 01:30:33   -17792.228368        0.0227\n",
            "BFGS:  124 01:30:34   -17792.228433        0.0181\n",
            "BFGS:  125 01:30:34   -17792.228553        0.0258\n",
            "BFGS:  126 01:30:34   -17792.228685        0.0317\n",
            "BFGS:  127 01:30:34   -17792.228832        0.0341\n",
            "BFGS:  128 01:30:34   -17792.228962        0.0267\n",
            "BFGS:  129 01:30:34   -17792.229096        0.0405\n",
            "BFGS:  130 01:30:34   -17792.229261        0.0413\n",
            "BFGS:  131 01:30:34   -17792.229550        0.0458\n",
            "BFGS:  132 01:30:34   -17792.230331        0.0450\n",
            "BFGS:  133 01:30:34   -17792.230809        0.0551\n",
            "BFGS:  134 01:30:34   -17792.231424        0.0604\n",
            "BFGS:  135 01:30:34   -17792.231603        0.0522\n",
            "BFGS:  136 01:30:34   -17792.232218        0.0402\n",
            "BFGS:  137 01:30:34   -17792.232560        0.0442\n",
            "BFGS:  138 01:30:34   -17792.233210        0.0464\n",
            "BFGS:  139 01:30:35   -17792.233646        0.0493\n",
            "BFGS:  140 01:30:35   -17792.234079        0.0369\n",
            "BFGS:  141 01:30:35   -17792.234411        0.0336\n",
            "BFGS:  142 01:30:35   -17792.234808        0.0338\n",
            "BFGS:  143 01:30:35   -17792.235136        0.0403\n",
            "BFGS:  144 01:30:35   -17792.235496        0.0423\n",
            "BFGS:  145 01:30:35   -17792.235792        0.0354\n",
            "BFGS:  146 01:30:35   -17792.236045        0.0364\n",
            "BFGS:  147 01:30:35   -17792.236236        0.0388\n",
            "BFGS:  148 01:30:35   -17792.236407        0.0269\n",
            "BFGS:  149 01:30:35   -17792.236523        0.0296\n",
            "BFGS:  150 01:30:35   -17792.236596        0.0205\n",
            "BFGS:  151 01:30:35   -17792.236640        0.0173\n",
            "BFGS:  152 01:30:35   -17792.236667        0.0123\n",
            "BFGS:  153 01:30:35   -17792.236688        0.0127\n",
            "BFGS:  154 01:30:36   -17792.236704        0.0124\n",
            "BFGS:  155 01:30:36   -17792.236718        0.0080\n",
            "BFGS:  156 01:30:36   -17792.236728        0.0076\n",
            "BFGS:  157 01:30:36   -17792.236740        0.0068\n",
            "BFGS:  158 01:30:36   -17792.236746        0.0074\n",
            "BFGS:  159 01:30:36   -17792.236766        0.0112\n",
            "BFGS:  160 01:30:36   -17792.236778        0.0106\n",
            "BFGS:  161 01:30:36   -17792.236788        0.0064\n",
            "BFGS:  162 01:30:36   -17792.236792        0.0044\n",
            "BFGS:  163 01:30:36   -17792.236795        0.0042\n",
            "BFGS:  164 01:30:36   -17792.236805        0.0051\n",
            "BFGS:  165 01:30:36   -17792.236805        0.0044\n",
            "BFGS:  166 01:30:36   -17792.236809        0.0052\n",
            "BFGS:  167 01:30:36   -17792.236817        0.0046\n",
            "BFGS:  168 01:30:36   -17792.236817        0.0040\n",
            "BFGS:  169 01:30:37   -17792.236824        0.0043\n",
            "BFGS:  170 01:30:37   -17792.236826        0.0045\n",
            "BFGS:  171 01:30:37   -17792.236833        0.0059\n",
            "BFGS:  172 01:30:37   -17792.236843        0.0068\n",
            "BFGS:  173 01:30:37   -17792.236854        0.0072\n",
            "BFGS:  174 01:30:37   -17792.236873        0.0098\n",
            "BFGS:  175 01:30:37   -17792.236891        0.0091\n",
            "BFGS:  176 01:30:37   -17792.236910        0.0093\n",
            "BFGS:  177 01:30:37   -17792.236925        0.0082\n",
            "BFGS:  178 01:30:37   -17792.236950        0.0099\n",
            "BFGS:  179 01:30:37   -17792.236985        0.0157\n",
            "BFGS:  180 01:30:37   -17792.237031        0.0182\n",
            "BFGS:  181 01:30:37   -17792.237069        0.0136\n",
            "BFGS:  182 01:30:37   -17792.237092        0.0073\n",
            "BFGS:  183 01:30:37   -17792.237102        0.0060\n",
            "BFGS:  184 01:30:38   -17792.237114        0.0063\n",
            "BFGS:  185 01:30:38   -17792.237126        0.0068\n",
            "BFGS:  186 01:30:38   -17792.237131        0.0055\n",
            "BFGS:  187 01:30:38   -17792.237146        0.0061\n",
            "BFGS:  188 01:30:38   -17792.237156        0.0055\n",
            "BFGS:  189 01:30:38   -17792.237161        0.0043\n",
            "BFGS:  190 01:30:38   -17792.237169        0.0054\n",
            "BFGS:  191 01:30:38   -17792.237169        0.0049\n",
            "BFGS:  192 01:30:38   -17792.237176        0.0028\n",
            "BFGS:  193 01:30:38   -17792.237174        0.0017\n",
            "BFGS:  194 01:30:38   -17792.237179        0.0014\n",
            "BFGS:  195 01:30:38   -17792.237178        0.0013\n",
            "BFGS:  196 01:30:38   -17792.237176        0.0019\n",
            "BFGS:  197 01:30:38   -17792.237175        0.0022\n",
            "BFGS:  198 01:30:38   -17792.237179        0.0020\n",
            "BFGS:  199 01:30:39   -17792.237182        0.0013\n",
            "BFGS:  200 01:30:39   -17792.237180        0.0012\n",
            "BFGS:  201 01:30:39   -17792.237177        0.0011\n",
            "BFGS:  202 01:30:39   -17792.237180        0.0010\n",
            "BFGS:  203 01:30:39   -17792.237179        0.0007\n",
            "BFGS:  204 01:30:39   -17792.237182        0.0005\n",
            "BFGS:  205 01:30:39   -17792.237179        0.0005\n",
            "BFGS:  206 01:30:39   -17792.237178        0.0003\n",
            "BFGS:  207 01:30:40   -17792.237182        0.0002\n",
            "BFGS:  208 01:30:40   -17792.237187        0.0001\n",
            "BFGS:  209 01:30:40   -17792.237180        0.0002\n",
            "BFGS:  210 01:30:40   -17792.237181        0.0003\n",
            "BFGS:  211 01:30:40   -17792.237181        0.0003\n",
            "BFGS:  212 01:30:40   -17792.237178        0.0002\n",
            "BFGS:  213 01:30:40   -17792.237183        0.0001\n",
            "BFGS:  214 01:30:40   -17792.237180        0.0001\n",
            "Begin minimizing -150.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 01:30:40   -17792.115616        1.1470\n",
            "BFGS:    1 01:30:40   -17792.127136        1.2491\n",
            "BFGS:    2 01:30:41   -17792.142465        0.2546\n",
            "BFGS:    3 01:30:41   -17792.147469        0.2300\n",
            "BFGS:    4 01:30:41   -17792.152622        0.2440\n",
            "BFGS:    5 01:30:41   -17792.156913        0.1873\n",
            "BFGS:    6 01:30:41   -17792.161269        0.1728\n",
            "BFGS:    7 01:30:41   -17792.164538        0.1659\n",
            "BFGS:    8 01:30:41   -17792.166849        0.0997\n",
            "BFGS:    9 01:30:41   -17792.169366        0.1083\n",
            "BFGS:   10 01:30:42   -17792.173022        0.1763\n",
            "BFGS:   11 01:30:42   -17792.176839        0.1684\n",
            "BFGS:   12 01:30:42   -17792.180796        0.1192\n",
            "BFGS:   13 01:30:42   -17792.184831        0.1345\n",
            "BFGS:   14 01:30:42   -17792.188109        0.1146\n",
            "BFGS:   15 01:30:42   -17792.190158        0.1250\n",
            "BFGS:   16 01:30:43   -17792.191598        0.0788\n",
            "BFGS:   17 01:30:43   -17792.193249        0.0898\n",
            "BFGS:   18 01:30:43   -17792.195344        0.1233\n",
            "BFGS:   19 01:30:43   -17792.197068        0.0945\n",
            "BFGS:   20 01:30:43   -17792.198294        0.0791\n",
            "BFGS:   21 01:30:43   -17792.199226        0.0746\n",
            "BFGS:   22 01:30:44   -17792.200113        0.1081\n",
            "BFGS:   23 01:30:44   -17792.200999        0.0935\n",
            "BFGS:   24 01:30:44   -17792.201837        0.0715\n",
            "BFGS:   25 01:30:44   -17792.202701        0.0700\n",
            "BFGS:   26 01:30:44   -17792.203678        0.1112\n",
            "BFGS:   27 01:30:44   -17792.204735        0.1141\n",
            "BFGS:   28 01:30:45   -17792.205825        0.0828\n",
            "BFGS:   29 01:30:45   -17792.206951        0.0659\n",
            "BFGS:   30 01:30:45   -17792.208052        0.0728\n",
            "BFGS:   31 01:30:45   -17792.208970        0.0820\n",
            "BFGS:   32 01:30:45   -17792.209662        0.0590\n",
            "BFGS:   33 01:30:46   -17792.210251        0.0536\n",
            "BFGS:   34 01:30:46   -17792.210862        0.0539\n",
            "BFGS:   35 01:30:46   -17792.211477        0.0658\n",
            "BFGS:   36 01:30:46   -17792.212004        0.0426\n",
            "BFGS:   37 01:30:46   -17792.212483        0.0427\n",
            "BFGS:   38 01:30:47   -17792.213041        0.0571\n",
            "BFGS:   39 01:30:47   -17792.213712        0.0642\n",
            "BFGS:   40 01:30:47   -17792.214374        0.0568\n",
            "BFGS:   41 01:30:48   -17792.214929        0.0489\n",
            "BFGS:   42 01:30:48   -17792.215420        0.0455\n",
            "BFGS:   43 01:30:48   -17792.215927        0.0490\n",
            "BFGS:   44 01:30:48   -17792.216437        0.0526\n",
            "BFGS:   45 01:30:48   -17792.216878        0.0524\n",
            "BFGS:   46 01:30:49   -17792.217211        0.0381\n",
            "BFGS:   47 01:30:49   -17792.217479        0.0350\n",
            "BFGS:   48 01:30:49   -17792.217759        0.0348\n",
            "BFGS:   49 01:30:50   -17792.218132        0.0377\n",
            "BFGS:   50 01:30:50   -17792.218678        0.0463\n",
            "BFGS:   51 01:30:50   -17792.219429        0.0634\n",
            "BFGS:   52 01:30:50   -17792.220259        0.0774\n",
            "BFGS:   53 01:30:51   -17792.220994        0.0688\n",
            "BFGS:   54 01:30:51   -17792.221623        0.0461\n",
            "BFGS:   55 01:30:51   -17792.222254        0.0662\n",
            "BFGS:   56 01:30:51   -17792.222985        0.0715\n",
            "BFGS:   57 01:30:52   -17792.223773        0.0691\n",
            "BFGS:   58 01:30:52   -17792.224511        0.0534\n",
            "BFGS:   59 01:30:52   -17792.225208        0.0574\n",
            "BFGS:   60 01:30:52   -17792.225926        0.0755\n",
            "BFGS:   61 01:30:53   -17792.226734        0.0726\n",
            "BFGS:   62 01:30:53   -17792.227698        0.0871\n",
            "BFGS:   63 01:30:53   -17792.228847        0.0766\n",
            "BFGS:   64 01:30:53   -17792.230038        0.0770\n",
            "BFGS:   65 01:30:53   -17792.230860        0.0626\n",
            "BFGS:   66 01:30:53   -17792.231459        0.0706\n",
            "BFGS:   67 01:30:53   -17792.231968        0.0505\n",
            "BFGS:   68 01:30:53   -17792.232731        0.0539\n",
            "BFGS:   69 01:30:53   -17792.233433        0.0563\n",
            "BFGS:   70 01:30:53   -17792.234668        0.0830\n",
            "BFGS:   71 01:30:54   -17792.235827        0.0854\n",
            "BFGS:   72 01:30:54   -17792.237123        0.0810\n",
            "BFGS:   73 01:30:54   -17792.238545        0.0904\n",
            "BFGS:   74 01:30:54   -17792.240142        0.0860\n",
            "BFGS:   75 01:30:54   -17792.241429        0.0854\n",
            "BFGS:   76 01:30:54   -17792.242598        0.0731\n",
            "BFGS:   77 01:30:54   -17792.243518        0.0678\n",
            "BFGS:   78 01:30:54   -17792.244677        0.0575\n",
            "BFGS:   79 01:30:55   -17792.245385        0.0697\n",
            "BFGS:   80 01:30:55   -17792.246420        0.0643\n",
            "BFGS:   81 01:30:55   -17792.247117        0.0463\n",
            "BFGS:   82 01:30:55   -17792.247754        0.0469\n",
            "BFGS:   83 01:30:56   -17792.248298        0.0574\n",
            "BFGS:   84 01:30:56   -17792.248803        0.0439\n",
            "BFGS:   85 01:30:57   -17792.249279        0.0527\n",
            "BFGS:   86 01:30:57   -17792.249714        0.0444\n",
            "BFGS:   87 01:30:57   -17792.250201        0.0531\n",
            "BFGS:   88 01:30:57   -17792.250566        0.0490\n",
            "BFGS:   89 01:30:57   -17792.251331        0.0733\n",
            "BFGS:   90 01:30:57   -17792.252304        0.1004\n",
            "BFGS:   91 01:30:57   -17792.253818        0.1119\n",
            "BFGS:   92 01:30:58   -17792.255725        0.1018\n",
            "BFGS:   93 01:30:58   -17792.252811        0.1989\n",
            "BFGS:   94 01:30:58   -17792.257834        0.0892\n",
            "BFGS:   95 01:30:58   -17792.258625        0.0671\n",
            "BFGS:   96 01:30:58   -17792.259876        0.0636\n",
            "BFGS:   97 01:30:58   -17792.260680        0.0620\n",
            "BFGS:   98 01:30:58   -17792.262127        0.0842\n",
            "BFGS:   99 01:30:58   -17792.263325        0.0818\n",
            "BFGS:  100 01:30:59   -17792.264430        0.0730\n",
            "BFGS:  101 01:30:59   -17792.265221        0.0627\n",
            "BFGS:  102 01:30:59   -17792.265858        0.0543\n",
            "BFGS:  103 01:30:59   -17792.266248        0.0640\n",
            "BFGS:  104 01:30:59   -17792.266699        0.0786\n",
            "BFGS:  105 01:30:59   -17792.267263        0.0533\n",
            "BFGS:  106 01:30:59   -17792.267549        0.0376\n",
            "BFGS:  107 01:30:59   -17792.267758        0.0336\n",
            "BFGS:  108 01:31:00   -17792.267897        0.0243\n",
            "BFGS:  109 01:31:00   -17792.268002        0.0217\n",
            "BFGS:  110 01:31:00   -17792.268080        0.0198\n",
            "BFGS:  111 01:31:00   -17792.268158        0.0169\n",
            "BFGS:  112 01:31:00   -17792.268247        0.0190\n",
            "BFGS:  113 01:31:00   -17792.268354        0.0193\n",
            "BFGS:  114 01:31:00   -17792.268480        0.0209\n",
            "BFGS:  115 01:31:00   -17792.268601        0.0199\n",
            "BFGS:  116 01:31:01   -17792.268707        0.0245\n",
            "BFGS:  117 01:31:01   -17792.268787        0.0171\n",
            "BFGS:  118 01:31:01   -17792.268856        0.0164\n",
            "BFGS:  119 01:31:01   -17792.268908        0.0167\n",
            "BFGS:  120 01:31:01   -17792.268948        0.0138\n",
            "BFGS:  121 01:31:01   -17792.268977        0.0127\n",
            "BFGS:  122 01:31:01   -17792.269011        0.0124\n",
            "BFGS:  123 01:31:02   -17792.269046        0.0122\n",
            "BFGS:  124 01:31:02   -17792.269082        0.0140\n",
            "BFGS:  125 01:31:02   -17792.269123        0.0132\n",
            "BFGS:  126 01:31:02   -17792.269166        0.0128\n",
            "BFGS:  127 01:31:02   -17792.269207        0.0132\n",
            "BFGS:  128 01:31:02   -17792.269245        0.0127\n",
            "BFGS:  129 01:31:02   -17792.269282        0.0101\n",
            "BFGS:  130 01:31:03   -17792.269310        0.0107\n",
            "BFGS:  131 01:31:03   -17792.269342        0.0135\n",
            "BFGS:  132 01:31:03   -17792.269375        0.0151\n",
            "BFGS:  133 01:31:03   -17792.269413        0.0147\n",
            "BFGS:  134 01:31:03   -17792.269454        0.0141\n",
            "BFGS:  135 01:31:03   -17792.269505        0.0136\n",
            "BFGS:  136 01:31:03   -17792.269564        0.0162\n",
            "BFGS:  137 01:31:04   -17792.269646        0.0184\n",
            "BFGS:  138 01:31:04   -17792.269734        0.0203\n",
            "BFGS:  139 01:31:04   -17792.269842        0.0229\n",
            "BFGS:  140 01:31:04   -17792.269956        0.0187\n",
            "BFGS:  141 01:31:04   -17792.270063        0.0167\n",
            "BFGS:  142 01:31:04   -17792.270177        0.0203\n",
            "BFGS:  143 01:31:04   -17792.270282        0.0226\n",
            "BFGS:  144 01:31:05   -17792.270377        0.0196\n",
            "BFGS:  145 01:31:05   -17792.270446        0.0155\n",
            "BFGS:  146 01:31:05   -17792.270489        0.0131\n",
            "BFGS:  147 01:31:05   -17792.270527        0.0111\n",
            "BFGS:  148 01:31:05   -17792.270572        0.0139\n",
            "BFGS:  149 01:31:05   -17792.270606        0.0126\n",
            "BFGS:  150 01:31:05   -17792.270635        0.0091\n",
            "BFGS:  151 01:31:06   -17792.270657        0.0101\n",
            "BFGS:  152 01:31:06   -17792.270688        0.0093\n",
            "BFGS:  153 01:31:06   -17792.270719        0.0086\n",
            "BFGS:  154 01:31:06   -17792.270745        0.0080\n",
            "BFGS:  155 01:31:06   -17792.270766        0.0069\n",
            "BFGS:  156 01:31:06   -17792.270783        0.0071\n",
            "BFGS:  157 01:31:06   -17792.270798        0.0060\n",
            "BFGS:  158 01:31:06   -17792.270800        0.0042\n",
            "BFGS:  159 01:31:07   -17792.270806        0.0039\n",
            "BFGS:  160 01:31:07   -17792.270807        0.0044\n",
            "BFGS:  161 01:31:07   -17792.270818        0.0042\n",
            "BFGS:  162 01:31:07   -17792.270817        0.0031\n",
            "BFGS:  163 01:31:07   -17792.270813        0.0018\n",
            "BFGS:  164 01:31:07   -17792.270814        0.0015\n",
            "BFGS:  165 01:31:07   -17792.270820        0.0017\n",
            "BFGS:  166 01:31:08   -17792.270821        0.0023\n",
            "BFGS:  167 01:31:08   -17792.270820        0.0024\n",
            "BFGS:  168 01:31:08   -17792.270821        0.0020\n",
            "BFGS:  169 01:31:08   -17792.270822        0.0017\n",
            "BFGS:  170 01:31:08   -17792.270822        0.0015\n",
            "BFGS:  171 01:31:08   -17792.270826        0.0013\n",
            "BFGS:  172 01:31:08   -17792.270826        0.0014\n",
            "BFGS:  173 01:31:08   -17792.270826        0.0013\n",
            "BFGS:  174 01:31:09   -17792.270827        0.0020\n",
            "BFGS:  175 01:31:09   -17792.270828        0.0024\n",
            "BFGS:  176 01:31:09   -17792.270829        0.0024\n",
            "BFGS:  177 01:31:09   -17792.270833        0.0026\n",
            "BFGS:  178 01:31:09   -17792.270835        0.0027\n",
            "BFGS:  179 01:31:09   -17792.270834        0.0034\n",
            "BFGS:  180 01:31:09   -17792.270840        0.0039\n",
            "BFGS:  181 01:31:10   -17792.270848        0.0043\n",
            "BFGS:  182 01:31:10   -17792.270849        0.0043\n",
            "BFGS:  183 01:31:10   -17792.270850        0.0041\n",
            "BFGS:  184 01:31:10   -17792.270858        0.0046\n",
            "BFGS:  185 01:31:10   -17792.270861        0.0041\n",
            "BFGS:  186 01:31:10   -17792.270868        0.0040\n",
            "BFGS:  187 01:31:10   -17792.270875        0.0032\n",
            "BFGS:  188 01:31:10   -17792.270874        0.0026\n",
            "BFGS:  189 01:31:11   -17792.270876        0.0021\n",
            "BFGS:  190 01:31:11   -17792.270876        0.0016\n",
            "BFGS:  191 01:31:11   -17792.270876        0.0017\n",
            "BFGS:  192 01:31:11   -17792.270877        0.0014\n",
            "BFGS:  193 01:31:11   -17792.270875        0.0011\n",
            "BFGS:  194 01:31:11   -17792.270876        0.0008\n",
            "BFGS:  195 01:31:11   -17792.270875        0.0005\n",
            "BFGS:  196 01:31:12   -17792.270878        0.0005\n",
            "BFGS:  197 01:31:12   -17792.270878        0.0005\n",
            "BFGS:  198 01:31:12   -17792.270876        0.0005\n",
            "BFGS:  199 01:31:12   -17792.270879        0.0004\n",
            "BFGS:  200 01:31:12   -17792.270875        0.0002\n",
            "BFGS:  201 01:31:12   -17792.270876        0.0001\n",
            "BFGS:  202 01:31:12   -17792.270879        0.0002\n",
            "BFGS:  203 01:31:13   -17792.270880        0.0002\n",
            "BFGS:  204 01:31:13   -17792.270882        0.0001\n",
            "BFGS:  205 01:31:13   -17792.270877        0.0001\n",
            "BFGS:  206 01:31:13   -17792.270879        0.0001\n",
            "BFGS:  207 01:31:13   -17792.270879        0.0001\n",
            "BFGS:  208 01:31:13   -17792.270881        0.0001\n",
            "BFGS:  209 01:31:13   -17792.270879        0.0001\n",
            "Begin minimizing -120.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 01:31:13   -17791.987556        1.1036\n",
            "BFGS:    1 01:31:14   -17791.999268        1.2686\n",
            "BFGS:    2 01:31:14   -17792.018508        0.2590\n",
            "BFGS:    3 01:31:14   -17792.025201        0.2140\n",
            "BFGS:    4 01:31:14   -17792.031747        0.3797\n",
            "BFGS:    5 01:31:14   -17792.036299        0.2380\n",
            "BFGS:    6 01:31:14   -17792.041095        0.1612\n",
            "BFGS:    7 01:31:14   -17792.043579        0.1462\n",
            "BFGS:    8 01:31:14   -17792.045286        0.1110\n",
            "BFGS:    9 01:31:15   -17792.047089        0.1014\n",
            "BFGS:   10 01:31:15   -17792.049576        0.1651\n",
            "BFGS:   11 01:31:15   -17792.052308        0.1565\n",
            "BFGS:   12 01:31:15   -17792.055766        0.1427\n",
            "BFGS:   13 01:31:15   -17792.059898        0.1404\n",
            "BFGS:   14 01:31:15   -17792.063905        0.1656\n",
            "BFGS:   15 01:31:15   -17792.066703        0.1251\n",
            "BFGS:   16 01:31:16   -17792.068559        0.0887\n",
            "BFGS:   17 01:31:16   -17792.070580        0.1048\n",
            "BFGS:   18 01:31:16   -17792.073244        0.1494\n",
            "BFGS:   19 01:31:16   -17792.075602        0.1502\n",
            "BFGS:   20 01:31:16   -17792.077527        0.1072\n",
            "BFGS:   21 01:31:16   -17792.079162        0.0944\n",
            "BFGS:   22 01:31:16   -17792.080688        0.1217\n",
            "BFGS:   23 01:31:17   -17792.082000        0.1104\n",
            "BFGS:   24 01:31:17   -17792.083078        0.0713\n",
            "BFGS:   25 01:31:17   -17792.084091        0.0839\n",
            "BFGS:   26 01:31:17   -17792.085272        0.1267\n",
            "BFGS:   27 01:31:17   -17792.086579        0.1227\n",
            "BFGS:   28 01:31:17   -17792.087844        0.0868\n",
            "BFGS:   29 01:31:17   -17792.088945        0.0585\n",
            "BFGS:   30 01:31:18   -17792.089842        0.0616\n",
            "BFGS:   31 01:31:18   -17792.090607        0.0816\n",
            "BFGS:   32 01:31:18   -17792.091307        0.0567\n",
            "BFGS:   33 01:31:18   -17792.092079        0.0600\n",
            "BFGS:   34 01:31:18   -17792.092930        0.0752\n",
            "BFGS:   35 01:31:18   -17792.093771        0.0809\n",
            "BFGS:   36 01:31:18   -17792.094442        0.0635\n",
            "BFGS:   37 01:31:18   -17792.094990        0.0476\n",
            "BFGS:   38 01:31:18   -17792.095579        0.0612\n",
            "BFGS:   39 01:31:18   -17792.096309        0.0742\n",
            "BFGS:   40 01:31:19   -17792.097104        0.0704\n",
            "BFGS:   41 01:31:19   -17792.097880        0.0506\n",
            "BFGS:   42 01:31:19   -17792.098613        0.0599\n",
            "BFGS:   43 01:31:19   -17792.099258        0.0629\n",
            "BFGS:   44 01:31:19   -17792.099800        0.0531\n",
            "BFGS:   45 01:31:19   -17792.100285        0.0380\n",
            "BFGS:   46 01:31:19   -17792.100716        0.0357\n",
            "BFGS:   47 01:31:19   -17792.101055        0.0389\n",
            "BFGS:   48 01:31:19   -17792.101304        0.0293\n",
            "BFGS:   49 01:31:19   -17792.101545        0.0322\n",
            "BFGS:   50 01:31:19   -17792.101905        0.0489\n",
            "BFGS:   51 01:31:19   -17792.102497        0.0735\n",
            "BFGS:   52 01:31:19   -17792.103314        0.0754\n",
            "BFGS:   53 01:31:19   -17792.104171        0.0795\n",
            "BFGS:   54 01:31:20   -17792.104903        0.0604\n",
            "BFGS:   55 01:31:20   -17792.105599        0.0807\n",
            "BFGS:   56 01:31:20   -17792.106444        0.1154\n",
            "BFGS:   57 01:31:20   -17792.107490        0.0927\n",
            "BFGS:   58 01:31:20   -17792.108576        0.0829\n",
            "BFGS:   59 01:31:20   -17792.109542        0.0705\n",
            "BFGS:   60 01:31:20   -17792.110482        0.0941\n",
            "BFGS:   61 01:31:20   -17792.111551        0.1223\n",
            "BFGS:   62 01:31:20   -17792.113011        0.1127\n",
            "BFGS:   63 01:31:20   -17792.114573        0.0936\n",
            "BFGS:   64 01:31:20   -17792.115923        0.0649\n",
            "BFGS:   65 01:31:20   -17792.116739        0.0739\n",
            "BFGS:   66 01:31:20   -17792.117475        0.0733\n",
            "BFGS:   67 01:31:21   -17792.118127        0.0563\n",
            "BFGS:   68 01:31:21   -17792.119151        0.0489\n",
            "BFGS:   69 01:31:21   -17792.119689        0.0719\n",
            "BFGS:   70 01:31:21   -17792.120397        0.0429\n",
            "BFGS:   71 01:31:21   -17792.120895        0.0448\n",
            "BFGS:   72 01:31:21   -17792.121430        0.0465\n",
            "BFGS:   73 01:31:21   -17792.121983        0.0564\n",
            "BFGS:   74 01:31:21   -17792.122637        0.0689\n",
            "BFGS:   75 01:31:21   -17792.123406        0.0682\n",
            "BFGS:   76 01:31:21   -17792.124270        0.0728\n",
            "BFGS:   77 01:31:21   -17792.125068        0.0536\n",
            "BFGS:   78 01:31:21   -17792.125669        0.0543\n",
            "BFGS:   79 01:31:21   -17792.126151        0.0565\n",
            "BFGS:   80 01:31:21   -17792.126636        0.0461\n",
            "BFGS:   81 01:31:22   -17792.127262        0.0348\n",
            "BFGS:   82 01:31:22   -17792.127615        0.0358\n",
            "BFGS:   83 01:31:22   -17792.127916        0.0350\n",
            "BFGS:   84 01:31:22   -17792.128151        0.0339\n",
            "BFGS:   85 01:31:22   -17792.128447        0.0338\n",
            "BFGS:   86 01:31:22   -17792.128807        0.0529\n",
            "BFGS:   87 01:31:22   -17792.129226        0.0590\n",
            "BFGS:   88 01:31:22   -17792.129650        0.0473\n",
            "BFGS:   89 01:31:22   -17792.130027        0.0413\n",
            "BFGS:   90 01:31:22   -17792.130355        0.0423\n",
            "BFGS:   91 01:31:22   -17792.130674        0.0492\n",
            "BFGS:   92 01:31:22   -17792.131023        0.0520\n",
            "BFGS:   93 01:31:22   -17792.131376        0.0446\n",
            "BFGS:   94 01:31:22   -17792.131691        0.0350\n",
            "BFGS:   95 01:31:23   -17792.131890        0.0326\n",
            "BFGS:   96 01:31:23   -17792.132031        0.0250\n",
            "BFGS:   97 01:31:23   -17792.132171        0.0262\n",
            "BFGS:   98 01:31:23   -17792.132350        0.0283\n",
            "BFGS:   99 01:31:23   -17792.132543        0.0268\n",
            "BFGS:  100 01:31:23   -17792.132728        0.0249\n",
            "BFGS:  101 01:31:23   -17792.132883        0.0207\n",
            "BFGS:  102 01:31:23   -17792.133002        0.0193\n",
            "BFGS:  103 01:31:23   -17792.133104        0.0207\n",
            "BFGS:  104 01:31:23   -17792.133206        0.0209\n",
            "BFGS:  105 01:31:23   -17792.133328        0.0257\n",
            "BFGS:  106 01:31:23   -17792.133455        0.0259\n",
            "BFGS:  107 01:31:23   -17792.133590        0.0277\n",
            "BFGS:  108 01:31:23   -17792.133724        0.0243\n",
            "BFGS:  109 01:31:24   -17792.133869        0.0263\n",
            "BFGS:  110 01:31:24   -17792.134047        0.0279\n",
            "BFGS:  111 01:31:24   -17792.134260        0.0319\n",
            "BFGS:  112 01:31:24   -17792.134508        0.0406\n",
            "BFGS:  113 01:31:24   -17792.134764        0.0350\n",
            "BFGS:  114 01:31:24   -17792.135025        0.0311\n",
            "BFGS:  115 01:31:24   -17792.135264        0.0295\n",
            "BFGS:  116 01:31:24   -17792.135569        0.0362\n",
            "BFGS:  117 01:31:24   -17792.135969        0.0425\n",
            "BFGS:  118 01:31:24   -17792.136471        0.0486\n",
            "BFGS:  119 01:31:24   -17792.137006        0.0500\n",
            "BFGS:  120 01:31:24   -17792.137515        0.0526\n",
            "BFGS:  121 01:31:24   -17792.137854        0.0482\n",
            "BFGS:  122 01:31:24   -17792.138262        0.0469\n",
            "BFGS:  123 01:31:25   -17792.138592        0.0376\n",
            "BFGS:  124 01:31:25   -17792.139019        0.0340\n",
            "BFGS:  125 01:31:25   -17792.139222        0.0283\n",
            "BFGS:  126 01:31:25   -17792.139475        0.0346\n",
            "BFGS:  127 01:31:25   -17792.139592        0.0291\n",
            "BFGS:  128 01:31:25   -17792.139685        0.0225\n",
            "BFGS:  129 01:31:25   -17792.139795        0.0223\n",
            "BFGS:  130 01:31:25   -17792.139926        0.0216\n",
            "BFGS:  131 01:31:25   -17792.140023        0.0194\n",
            "BFGS:  132 01:31:25   -17792.140092        0.0189\n",
            "BFGS:  133 01:31:25   -17792.140152        0.0188\n",
            "BFGS:  134 01:31:25   -17792.140228        0.0189\n",
            "BFGS:  135 01:31:25   -17792.140329        0.0187\n",
            "BFGS:  136 01:31:25   -17792.140433        0.0179\n",
            "BFGS:  137 01:31:26   -17792.140506        0.0174\n",
            "BFGS:  138 01:31:26   -17792.140549        0.0111\n",
            "BFGS:  139 01:31:26   -17792.140583        0.0109\n",
            "BFGS:  140 01:31:26   -17792.140615        0.0104\n",
            "BFGS:  141 01:31:26   -17792.140642        0.0075\n",
            "BFGS:  142 01:31:26   -17792.140658        0.0077\n",
            "BFGS:  143 01:31:26   -17792.140670        0.0061\n",
            "BFGS:  144 01:31:26   -17792.140684        0.0052\n",
            "BFGS:  145 01:31:26   -17792.140688        0.0046\n",
            "BFGS:  146 01:31:26   -17792.140690        0.0050\n",
            "BFGS:  147 01:31:26   -17792.140694        0.0043\n",
            "BFGS:  148 01:31:26   -17792.140699        0.0027\n",
            "BFGS:  149 01:31:26   -17792.140701        0.0016\n",
            "BFGS:  150 01:31:26   -17792.140703        0.0015\n",
            "BFGS:  151 01:31:26   -17792.140704        0.0015\n",
            "BFGS:  152 01:31:27   -17792.140701        0.0014\n",
            "BFGS:  153 01:31:27   -17792.140704        0.0016\n",
            "BFGS:  154 01:31:27   -17792.140704        0.0019\n",
            "BFGS:  155 01:31:27   -17792.140703        0.0017\n",
            "BFGS:  156 01:31:27   -17792.140703        0.0018\n",
            "BFGS:  157 01:31:27   -17792.140705        0.0018\n",
            "BFGS:  158 01:31:27   -17792.140708        0.0031\n",
            "BFGS:  159 01:31:27   -17792.140710        0.0042\n",
            "BFGS:  160 01:31:27   -17792.140707        0.0045\n",
            "BFGS:  161 01:31:27   -17792.140710        0.0034\n",
            "BFGS:  162 01:31:27   -17792.140714        0.0030\n",
            "BFGS:  163 01:31:27   -17792.140714        0.0028\n",
            "BFGS:  164 01:31:28   -17792.140722        0.0033\n",
            "BFGS:  165 01:31:28   -17792.140720        0.0035\n",
            "BFGS:  166 01:31:28   -17792.140722        0.0029\n",
            "BFGS:  167 01:31:28   -17792.140721        0.0030\n",
            "BFGS:  168 01:31:28   -17792.140730        0.0040\n",
            "BFGS:  169 01:31:28   -17792.140729        0.0038\n",
            "BFGS:  170 01:31:28   -17792.140736        0.0039\n",
            "BFGS:  171 01:31:28   -17792.140736        0.0048\n",
            "BFGS:  172 01:31:28   -17792.140740        0.0055\n",
            "BFGS:  173 01:31:28   -17792.140748        0.0055\n",
            "BFGS:  174 01:31:28   -17792.140759        0.0043\n",
            "BFGS:  175 01:31:28   -17792.140760        0.0025\n",
            "BFGS:  176 01:31:29   -17792.140767        0.0034\n",
            "BFGS:  177 01:31:29   -17792.140766        0.0038\n",
            "BFGS:  178 01:31:29   -17792.140770        0.0035\n",
            "BFGS:  179 01:31:29   -17792.140766        0.0021\n",
            "BFGS:  180 01:31:29   -17792.140766        0.0020\n",
            "BFGS:  181 01:31:29   -17792.140769        0.0014\n",
            "BFGS:  182 01:31:29   -17792.140770        0.0010\n",
            "BFGS:  183 01:31:29   -17792.140769        0.0009\n",
            "BFGS:  184 01:31:30   -17792.140774        0.0009\n",
            "BFGS:  185 01:31:30   -17792.140770        0.0009\n",
            "BFGS:  186 01:31:30   -17792.140772        0.0012\n",
            "BFGS:  187 01:31:30   -17792.140769        0.0011\n",
            "BFGS:  188 01:31:30   -17792.140772        0.0005\n",
            "BFGS:  189 01:31:30   -17792.140772        0.0003\n",
            "BFGS:  190 01:31:30   -17792.140769        0.0002\n",
            "BFGS:  191 01:31:30   -17792.140769        0.0003\n",
            "BFGS:  192 01:31:31   -17792.140771        0.0002\n",
            "BFGS:  193 01:31:31   -17792.140769        0.0002\n",
            "BFGS:  194 01:31:31   -17792.140772        0.0001\n",
            "BFGS:  195 01:31:31   -17792.140772        0.0002\n",
            "BFGS:  196 01:31:31   -17792.140767        0.0001\n",
            "BFGS:  197 01:31:31   -17792.140772        0.0001\n",
            "Begin minimizing -90.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 01:31:31   -17791.876813        1.0877\n",
            "BFGS:    1 01:31:32   -17791.891010        1.2646\n",
            "BFGS:    2 01:31:32   -17791.915000        0.2679\n",
            "BFGS:    3 01:31:32   -17791.924796        0.2625\n",
            "BFGS:    4 01:31:32   -17791.933153        0.4849\n",
            "BFGS:    5 01:31:32   -17791.938505        0.2946\n",
            "BFGS:    6 01:31:32   -17791.943329        0.1509\n",
            "BFGS:    7 01:31:32   -17791.945580        0.1620\n",
            "BFGS:    8 01:31:32   -17791.946879        0.0819\n",
            "BFGS:    9 01:31:33   -17791.947975        0.0853\n",
            "BFGS:   10 01:31:33   -17791.949088        0.1205\n",
            "BFGS:   11 01:31:33   -17791.950302        0.1060\n",
            "BFGS:   12 01:31:33   -17791.951809        0.0984\n",
            "BFGS:   13 01:31:33   -17791.953660        0.1026\n",
            "BFGS:   14 01:31:33   -17791.955575        0.1217\n",
            "BFGS:   15 01:31:33   -17791.957113        0.1079\n",
            "BFGS:   16 01:31:34   -17791.958277        0.0755\n",
            "BFGS:   17 01:31:34   -17791.959398        0.0772\n",
            "BFGS:   18 01:31:34   -17791.960572        0.1114\n",
            "BFGS:   19 01:31:34   -17791.961638        0.1045\n",
            "BFGS:   20 01:31:34   -17791.962612        0.0677\n",
            "BFGS:   21 01:31:34   -17791.963596        0.0846\n",
            "BFGS:   22 01:31:34   -17791.964618        0.1012\n",
            "BFGS:   23 01:31:35   -17791.965570        0.0796\n",
            "BFGS:   24 01:31:35   -17791.966364        0.0521\n",
            "BFGS:   25 01:31:35   -17791.967069        0.0562\n",
            "BFGS:   26 01:31:35   -17791.967821        0.0644\n",
            "BFGS:   27 01:31:35   -17791.968700        0.0684\n",
            "BFGS:   28 01:31:35   -17791.969703        0.0602\n",
            "BFGS:   29 01:31:35   -17791.970771        0.0673\n",
            "BFGS:   30 01:31:36   -17791.971773        0.0662\n",
            "BFGS:   31 01:31:36   -17791.972601        0.0766\n",
            "BFGS:   32 01:31:36   -17791.973336        0.0678\n",
            "BFGS:   33 01:31:36   -17791.974189        0.0700\n",
            "BFGS:   34 01:31:36   -17791.975229        0.0872\n",
            "BFGS:   35 01:31:36   -17791.976220        0.0742\n",
            "BFGS:   36 01:31:37   -17791.976947        0.0554\n",
            "BFGS:   37 01:31:37   -17791.977455        0.0575\n",
            "BFGS:   38 01:31:37   -17791.977912        0.0648\n",
            "BFGS:   39 01:31:37   -17791.978395        0.0556\n",
            "BFGS:   40 01:31:37   -17791.978896        0.0410\n",
            "BFGS:   41 01:31:37   -17791.979467        0.0511\n",
            "BFGS:   42 01:31:37   -17791.980180        0.0655\n",
            "BFGS:   43 01:31:38   -17791.981032        0.0730\n",
            "BFGS:   44 01:31:38   -17791.981891        0.0648\n",
            "BFGS:   45 01:31:38   -17791.982694        0.0566\n",
            "BFGS:   46 01:31:38   -17791.983501        0.0593\n",
            "BFGS:   47 01:31:38   -17791.984406        0.0831\n",
            "BFGS:   48 01:31:38   -17791.985345        0.0703\n",
            "BFGS:   49 01:31:38   -17791.986186        0.0600\n",
            "BFGS:   50 01:31:38   -17791.986989        0.0754\n",
            "BFGS:   51 01:31:39   -17791.987987        0.0908\n",
            "BFGS:   52 01:31:39   -17791.989456        0.1062\n",
            "BFGS:   53 01:31:39   -17791.991443        0.1028\n",
            "BFGS:   54 01:31:39   -17791.993643        0.0924\n",
            "BFGS:   55 01:31:39   -17791.995502        0.0912\n",
            "BFGS:   56 01:31:39   -17791.996814        0.1123\n",
            "BFGS:   57 01:31:39   -17791.998282        0.0946\n",
            "BFGS:   58 01:31:40   -17791.999716        0.0652\n",
            "BFGS:   59 01:31:40   -17792.000919        0.0894\n",
            "BFGS:   60 01:31:40   -17792.001786        0.0938\n",
            "BFGS:   61 01:31:40   -17792.002675        0.0653\n",
            "BFGS:   62 01:31:40   -17792.003416        0.0472\n",
            "BFGS:   63 01:31:40   -17792.004062        0.0449\n",
            "BFGS:   64 01:31:40   -17792.004625        0.0559\n",
            "BFGS:   65 01:31:41   -17792.005180        0.0542\n",
            "BFGS:   66 01:31:41   -17792.005713        0.0600\n",
            "BFGS:   67 01:31:41   -17792.006175        0.0476\n",
            "BFGS:   68 01:31:41   -17792.006564        0.0479\n",
            "BFGS:   69 01:31:41   -17792.006875        0.0275\n",
            "BFGS:   70 01:31:41   -17792.007029        0.0242\n",
            "BFGS:   71 01:31:41   -17792.007211        0.0238\n",
            "BFGS:   72 01:31:41   -17792.007352        0.0256\n",
            "BFGS:   73 01:31:42   -17792.007458        0.0188\n",
            "BFGS:   74 01:31:42   -17792.007534        0.0176\n",
            "BFGS:   75 01:31:42   -17792.007612        0.0169\n",
            "BFGS:   76 01:31:42   -17792.007700        0.0276\n",
            "BFGS:   77 01:31:42   -17792.007805        0.0286\n",
            "BFGS:   78 01:31:42   -17792.007922        0.0189\n",
            "BFGS:   79 01:31:42   -17792.008026        0.0156\n",
            "BFGS:   80 01:31:42   -17792.008109        0.0181\n",
            "BFGS:   81 01:31:42   -17792.008174        0.0191\n",
            "BFGS:   82 01:31:42   -17792.008250        0.0167\n",
            "BFGS:   83 01:31:42   -17792.008336        0.0185\n",
            "BFGS:   84 01:31:42   -17792.008438        0.0211\n",
            "BFGS:   85 01:31:42   -17792.008531        0.0207\n",
            "BFGS:   86 01:31:42   -17792.008606        0.0175\n",
            "BFGS:   87 01:31:42   -17792.008669        0.0157\n",
            "BFGS:   88 01:31:42   -17792.008721        0.0136\n",
            "BFGS:   89 01:31:43   -17792.008767        0.0118\n",
            "BFGS:   90 01:31:43   -17792.008807        0.0124\n",
            "BFGS:   91 01:31:43   -17792.008836        0.0133\n",
            "BFGS:   92 01:31:43   -17792.008868        0.0126\n",
            "BFGS:   93 01:31:43   -17792.008903        0.0127\n",
            "BFGS:   94 01:31:43   -17792.008927        0.0111\n",
            "BFGS:   95 01:31:43   -17792.008948        0.0089\n",
            "BFGS:   96 01:31:43   -17792.008968        0.0114\n",
            "BFGS:   97 01:31:43   -17792.008992        0.0159\n",
            "BFGS:   98 01:31:43   -17792.009021        0.0175\n",
            "BFGS:   99 01:31:43   -17792.009051        0.0145\n",
            "BFGS:  100 01:31:43   -17792.009080        0.0102\n",
            "BFGS:  101 01:31:43   -17792.009117        0.0127\n",
            "BFGS:  102 01:31:44   -17792.009149        0.0148\n",
            "BFGS:  103 01:31:44   -17792.009176        0.0129\n",
            "BFGS:  104 01:31:44   -17792.009216        0.0139\n",
            "BFGS:  105 01:31:44   -17792.009268        0.0177\n",
            "BFGS:  106 01:31:44   -17792.009346        0.0219\n",
            "BFGS:  107 01:31:44   -17792.009435        0.0186\n",
            "BFGS:  108 01:31:44   -17792.009527        0.0162\n",
            "BFGS:  109 01:31:44   -17792.009593        0.0160\n",
            "BFGS:  110 01:31:45   -17792.009643        0.0161\n",
            "BFGS:  111 01:31:45   -17792.009702        0.0163\n",
            "BFGS:  112 01:31:45   -17792.009756        0.0142\n",
            "BFGS:  113 01:31:45   -17792.009818        0.0151\n",
            "BFGS:  114 01:31:45   -17792.009879        0.0163\n",
            "BFGS:  115 01:31:45   -17792.009937        0.0151\n",
            "BFGS:  116 01:31:45   -17792.009970        0.0124\n",
            "BFGS:  117 01:31:46   -17792.010001        0.0138\n",
            "BFGS:  118 01:31:46   -17792.010035        0.0151\n",
            "BFGS:  119 01:31:46   -17792.010083        0.0174\n",
            "BFGS:  120 01:31:46   -17792.010144        0.0165\n",
            "BFGS:  121 01:31:46   -17792.010207        0.0195\n",
            "BFGS:  122 01:31:46   -17792.010259        0.0188\n",
            "BFGS:  123 01:31:46   -17792.010309        0.0135\n",
            "BFGS:  124 01:31:46   -17792.010341        0.0116\n",
            "BFGS:  125 01:31:46   -17792.010372        0.0116\n",
            "BFGS:  126 01:31:47   -17792.010411        0.0164\n",
            "BFGS:  127 01:31:47   -17792.010456        0.0163\n",
            "BFGS:  128 01:31:47   -17792.010540        0.0203\n",
            "BFGS:  129 01:31:47   -17792.010612        0.0164\n",
            "BFGS:  130 01:31:47   -17792.010670        0.0138\n",
            "BFGS:  131 01:31:47   -17792.010732        0.0193\n",
            "BFGS:  132 01:31:47   -17792.010800        0.0311\n",
            "BFGS:  133 01:31:48   -17792.010928        0.0293\n",
            "BFGS:  134 01:31:48   -17792.011048        0.0331\n",
            "BFGS:  135 01:31:48   -17792.011266        0.0249\n",
            "BFGS:  136 01:31:48   -17792.011359        0.0235\n",
            "BFGS:  137 01:31:48   -17792.011532        0.0305\n",
            "BFGS:  138 01:31:48   -17792.011650        0.0354\n",
            "BFGS:  139 01:31:48   -17792.011551        0.0994\n",
            "BFGS:  140 01:31:48   -17792.012008        0.0534\n",
            "BFGS:  141 01:31:49   -17792.012196        0.0320\n",
            "BFGS:  142 01:31:49   -17792.012445        0.0237\n",
            "BFGS:  143 01:31:49   -17792.012639        0.0366\n",
            "BFGS:  144 01:31:49   -17792.012857        0.0350\n",
            "BFGS:  145 01:31:49   -17792.013172        0.0365\n",
            "BFGS:  146 01:31:49   -17792.013697        0.0431\n",
            "BFGS:  147 01:31:50   -17792.014075        0.0533\n",
            "BFGS:  148 01:31:50   -17792.014344        0.0348\n",
            "BFGS:  149 01:31:50   -17792.014583        0.0475\n",
            "BFGS:  150 01:31:50   -17792.014758        0.0225\n",
            "BFGS:  151 01:31:50   -17792.014866        0.0238\n",
            "BFGS:  152 01:31:50   -17792.014961        0.0242\n",
            "BFGS:  153 01:31:50   -17792.015004        0.0153\n",
            "BFGS:  154 01:31:51   -17792.015030        0.0107\n",
            "BFGS:  155 01:31:51   -17792.015052        0.0090\n",
            "BFGS:  156 01:31:51   -17792.015063        0.0083\n",
            "BFGS:  157 01:31:51   -17792.015077        0.0069\n",
            "BFGS:  158 01:31:51   -17792.015084        0.0055\n",
            "BFGS:  159 01:31:51   -17792.015091        0.0055\n",
            "BFGS:  160 01:31:51   -17792.015095        0.0045\n",
            "BFGS:  161 01:31:52   -17792.015098        0.0044\n",
            "BFGS:  162 01:31:52   -17792.015102        0.0055\n",
            "BFGS:  163 01:31:52   -17792.015114        0.0067\n",
            "BFGS:  164 01:31:52   -17792.015124        0.0061\n",
            "BFGS:  165 01:31:52   -17792.015134        0.0064\n",
            "BFGS:  166 01:31:52   -17792.015143        0.0082\n",
            "BFGS:  167 01:31:53   -17792.015159        0.0085\n",
            "BFGS:  168 01:31:53   -17792.015183        0.0123\n",
            "BFGS:  169 01:31:53   -17792.015210        0.0110\n",
            "BFGS:  170 01:31:53   -17792.015237        0.0119\n",
            "BFGS:  171 01:31:53   -17792.015271        0.0107\n",
            "BFGS:  172 01:31:53   -17792.015293        0.0102\n",
            "BFGS:  173 01:31:53   -17792.015310        0.0094\n",
            "BFGS:  174 01:31:53   -17792.015326        0.0084\n",
            "BFGS:  175 01:31:54   -17792.015335        0.0072\n",
            "BFGS:  176 01:31:54   -17792.015344        0.0078\n",
            "BFGS:  177 01:31:54   -17792.015357        0.0078\n",
            "BFGS:  178 01:31:54   -17792.015366        0.0061\n",
            "BFGS:  179 01:31:54   -17792.015374        0.0047\n",
            "BFGS:  180 01:31:54   -17792.015376        0.0028\n",
            "BFGS:  181 01:31:54   -17792.015375        0.0019\n",
            "BFGS:  182 01:31:55   -17792.015376        0.0016\n",
            "BFGS:  183 01:31:55   -17792.015379        0.0012\n",
            "BFGS:  184 01:31:55   -17792.015378        0.0011\n",
            "BFGS:  185 01:31:55   -17792.015381        0.0009\n",
            "BFGS:  186 01:31:55   -17792.015381        0.0006\n",
            "BFGS:  187 01:31:55   -17792.015382        0.0007\n",
            "BFGS:  188 01:31:55   -17792.015378        0.0007\n",
            "BFGS:  189 01:31:56   -17792.015384        0.0006\n",
            "BFGS:  190 01:31:56   -17792.015383        0.0006\n",
            "BFGS:  191 01:31:56   -17792.015379        0.0008\n",
            "BFGS:  192 01:31:56   -17792.015381        0.0006\n",
            "BFGS:  193 01:31:56   -17792.015382        0.0007\n",
            "BFGS:  194 01:31:56   -17792.015382        0.0009\n",
            "BFGS:  195 01:31:57   -17792.015381        0.0009\n",
            "BFGS:  196 01:31:57   -17792.015382        0.0010\n",
            "BFGS:  197 01:31:57   -17792.015384        0.0010\n",
            "BFGS:  198 01:31:57   -17792.015383        0.0009\n",
            "BFGS:  199 01:31:57   -17792.015383        0.0010\n",
            "BFGS:  200 01:31:57   -17792.015385        0.0012\n",
            "BFGS:  201 01:31:57   -17792.015380        0.0013\n",
            "BFGS:  202 01:31:57   -17792.015384        0.0013\n",
            "BFGS:  203 01:31:58   -17792.015385        0.0014\n",
            "BFGS:  204 01:31:58   -17792.015381        0.0019\n",
            "BFGS:  205 01:31:58   -17792.015383        0.0022\n",
            "BFGS:  206 01:31:58   -17792.015385        0.0016\n",
            "BFGS:  207 01:31:58   -17792.015387        0.0015\n",
            "BFGS:  208 01:31:58   -17792.015389        0.0016\n",
            "BFGS:  209 01:31:58   -17792.015387        0.0015\n",
            "BFGS:  210 01:31:59   -17792.015387        0.0013\n",
            "BFGS:  211 01:31:59   -17792.015387        0.0009\n",
            "BFGS:  212 01:31:59   -17792.015391        0.0007\n",
            "BFGS:  213 01:31:59   -17792.015390        0.0005\n",
            "BFGS:  214 01:31:59   -17792.015395        0.0006\n",
            "BFGS:  215 01:31:59   -17792.015388        0.0007\n",
            "BFGS:  216 01:31:59   -17792.015393        0.0005\n",
            "BFGS:  217 01:32:00   -17792.015389        0.0003\n",
            "BFGS:  218 01:32:00   -17792.015393        0.0002\n",
            "BFGS:  219 01:32:00   -17792.015393        0.0002\n",
            "BFGS:  220 01:32:00   -17792.015391        0.0001\n",
            "BFGS:  221 01:32:00   -17792.015391        0.0001\n",
            "BFGS:  222 01:32:00   -17792.015387        0.0001\n",
            "BFGS:  223 01:32:00   -17792.015391        0.0001\n",
            "Begin minimizing -60.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 01:32:01   -17792.023577        0.8648\n",
            "BFGS:    1 01:32:01   -17792.038729        1.0334\n",
            "BFGS:    2 01:32:01   -17792.056518        0.2492\n",
            "BFGS:    3 01:32:01   -17792.065449        0.2720\n",
            "BFGS:    4 01:32:01   -17792.071221        0.3722\n",
            "BFGS:    5 01:32:01   -17792.075266        0.2099\n",
            "BFGS:    6 01:32:01   -17792.078926        0.1625\n",
            "BFGS:    7 01:32:01   -17792.080706        0.1472\n",
            "BFGS:    8 01:32:02   -17792.081944        0.0733\n",
            "BFGS:    9 01:32:02   -17792.082981        0.0702\n",
            "BFGS:   10 01:32:02   -17792.084026        0.0981\n",
            "BFGS:   11 01:32:02   -17792.085089        0.0881\n",
            "BFGS:   12 01:32:02   -17792.086442        0.0825\n",
            "BFGS:   13 01:32:02   -17792.088112        0.0921\n",
            "BFGS:   14 01:32:02   -17792.089896        0.1303\n",
            "BFGS:   15 01:32:02   -17792.091519        0.1203\n",
            "BFGS:   16 01:32:03   -17792.093058        0.0808\n",
            "BFGS:   17 01:32:03   -17792.094751        0.0860\n",
            "BFGS:   18 01:32:03   -17792.096511        0.1326\n",
            "BFGS:   19 01:32:03   -17792.098101        0.1283\n",
            "BFGS:   20 01:32:03   -17792.099577        0.0844\n",
            "BFGS:   21 01:32:03   -17792.101063        0.0919\n",
            "BFGS:   22 01:32:03   -17792.102485        0.0906\n",
            "BFGS:   23 01:32:04   -17792.103610        0.0784\n",
            "BFGS:   24 01:32:04   -17792.104420        0.0517\n",
            "BFGS:   25 01:32:04   -17792.105085        0.0555\n",
            "BFGS:   26 01:32:04   -17792.105753        0.0556\n",
            "BFGS:   27 01:32:04   -17792.106517        0.0660\n",
            "BFGS:   28 01:32:04   -17792.107471        0.0626\n",
            "BFGS:   29 01:32:04   -17792.108598        0.0698\n",
            "BFGS:   30 01:32:05   -17792.109689        0.0563\n",
            "BFGS:   31 01:32:05   -17792.110522        0.0661\n",
            "BFGS:   32 01:32:05   -17792.111191        0.0614\n",
            "BFGS:   33 01:32:05   -17792.111909        0.0693\n",
            "BFGS:   34 01:32:05   -17792.112722        0.0797\n",
            "BFGS:   35 01:32:05   -17792.113475        0.0502\n",
            "BFGS:   36 01:32:05   -17792.113985        0.0426\n",
            "BFGS:   37 01:32:06   -17792.114324        0.0433\n",
            "BFGS:   38 01:32:06   -17792.114653        0.0426\n",
            "BFGS:   39 01:32:06   -17792.115024        0.0419\n",
            "BFGS:   40 01:32:06   -17792.115410        0.0372\n",
            "BFGS:   41 01:32:06   -17792.115815        0.0473\n",
            "BFGS:   42 01:32:06   -17792.116261        0.0503\n",
            "BFGS:   43 01:32:06   -17792.116784        0.0659\n",
            "BFGS:   44 01:32:07   -17792.117382        0.0697\n",
            "BFGS:   45 01:32:07   -17792.118035        0.0583\n",
            "BFGS:   46 01:32:07   -17792.118707        0.0503\n",
            "BFGS:   47 01:32:07   -17792.119392        0.0581\n",
            "BFGS:   48 01:32:07   -17792.120036        0.0536\n",
            "BFGS:   49 01:32:07   -17792.120596        0.0546\n",
            "BFGS:   50 01:32:07   -17792.121104        0.0589\n",
            "BFGS:   51 01:32:07   -17792.121664        0.0602\n",
            "BFGS:   52 01:32:07   -17792.122434        0.0605\n",
            "BFGS:   53 01:32:07   -17792.123554        0.0652\n",
            "BFGS:   54 01:32:08   -17792.125033        0.0720\n",
            "BFGS:   55 01:32:08   -17792.126624        0.0838\n",
            "BFGS:   56 01:32:08   -17792.128053        0.0788\n",
            "BFGS:   57 01:32:08   -17792.129301        0.0668\n",
            "BFGS:   58 01:32:08   -17792.130431        0.0616\n",
            "BFGS:   59 01:32:08   -17792.131433        0.0708\n",
            "BFGS:   60 01:32:08   -17792.132209        0.0963\n",
            "BFGS:   61 01:32:08   -17792.133102        0.0756\n",
            "BFGS:   62 01:32:08   -17792.134193        0.0671\n",
            "BFGS:   63 01:32:08   -17792.135015        0.0560\n",
            "BFGS:   64 01:32:08   -17792.135822        0.0588\n",
            "BFGS:   65 01:32:08   -17792.136391        0.0557\n",
            "BFGS:   66 01:32:08   -17792.137044        0.0610\n",
            "BFGS:   67 01:32:09   -17792.137763        0.0579\n",
            "BFGS:   68 01:32:09   -17792.138351        0.0586\n",
            "BFGS:   69 01:32:09   -17792.138721        0.0346\n",
            "BFGS:   70 01:32:09   -17792.138991        0.0281\n",
            "BFGS:   71 01:32:09   -17792.139215        0.0259\n",
            "BFGS:   72 01:32:09   -17792.139458        0.0334\n",
            "BFGS:   73 01:32:09   -17792.139631        0.0256\n",
            "BFGS:   74 01:32:09   -17792.139770        0.0224\n",
            "BFGS:   75 01:32:09   -17792.139862        0.0200\n",
            "BFGS:   76 01:32:09   -17792.139958        0.0218\n",
            "BFGS:   77 01:32:09   -17792.140065        0.0245\n",
            "BFGS:   78 01:32:09   -17792.140175        0.0221\n",
            "BFGS:   79 01:32:09   -17792.140275        0.0185\n",
            "BFGS:   80 01:32:10   -17792.140347        0.0158\n",
            "BFGS:   81 01:32:10   -17792.140399        0.0132\n",
            "BFGS:   82 01:32:10   -17792.140442        0.0134\n",
            "BFGS:   83 01:32:10   -17792.140484        0.0141\n",
            "BFGS:   84 01:32:10   -17792.140528        0.0138\n",
            "BFGS:   85 01:32:10   -17792.140591        0.0156\n",
            "BFGS:   86 01:32:10   -17792.140654        0.0163\n",
            "BFGS:   87 01:32:10   -17792.140715        0.0167\n",
            "BFGS:   88 01:32:10   -17792.140790        0.0186\n",
            "BFGS:   89 01:32:10   -17792.140883        0.0191\n",
            "BFGS:   90 01:32:10   -17792.141002        0.0191\n",
            "BFGS:   91 01:32:10   -17792.141158        0.0217\n",
            "BFGS:   92 01:32:10   -17792.141371        0.0297\n",
            "BFGS:   93 01:32:10   -17792.141671        0.0365\n",
            "BFGS:   94 01:32:11   -17792.142070        0.0380\n",
            "BFGS:   95 01:32:11   -17792.142531        0.0578\n",
            "BFGS:   96 01:32:11   -17792.142110        0.1023\n",
            "BFGS:   97 01:32:11   -17792.143434        0.0526\n",
            "BFGS:   98 01:32:11   -17792.143993        0.0500\n",
            "BFGS:   99 01:32:11   -17792.145997        0.1195\n",
            "BFGS:  100 01:32:11   -17792.146879        0.0713\n",
            "BFGS:  101 01:32:11   -17792.147965        0.0788\n",
            "BFGS:  102 01:32:11   -17792.148672        0.0676\n",
            "BFGS:  103 01:32:11   -17792.149322        0.0541\n",
            "BFGS:  104 01:32:11   -17792.149671        0.0452\n",
            "BFGS:  105 01:32:11   -17792.150366        0.0544\n",
            "BFGS:  106 01:32:11   -17792.150814        0.0515\n",
            "BFGS:  107 01:32:12   -17792.151245        0.0399\n",
            "BFGS:  108 01:32:12   -17792.151430        0.0346\n",
            "BFGS:  109 01:32:12   -17792.151589        0.0206\n",
            "BFGS:  110 01:32:12   -17792.151709        0.0277\n",
            "BFGS:  111 01:32:12   -17792.151776        0.0247\n",
            "BFGS:  112 01:32:12   -17792.151866        0.0293\n",
            "BFGS:  113 01:32:12   -17792.151983        0.0269\n",
            "BFGS:  114 01:32:12   -17792.152095        0.0180\n",
            "BFGS:  115 01:32:12   -17792.152177        0.0225\n",
            "BFGS:  116 01:32:12   -17792.152275        0.0251\n",
            "BFGS:  117 01:32:12   -17792.152407        0.0239\n",
            "BFGS:  118 01:32:12   -17792.152541        0.0278\n",
            "BFGS:  119 01:32:12   -17792.152667        0.0275\n",
            "BFGS:  120 01:32:12   -17792.152784        0.0225\n",
            "BFGS:  121 01:32:13   -17792.152911        0.0232\n",
            "BFGS:  122 01:32:13   -17792.153017        0.0176\n",
            "BFGS:  123 01:32:13   -17792.153111        0.0197\n",
            "BFGS:  124 01:32:13   -17792.153189        0.0180\n",
            "BFGS:  125 01:32:13   -17792.153251        0.0125\n",
            "BFGS:  126 01:32:13   -17792.153292        0.0112\n",
            "BFGS:  127 01:32:13   -17792.153324        0.0132\n",
            "BFGS:  128 01:32:13   -17792.153351        0.0118\n",
            "BFGS:  129 01:32:13   -17792.153389        0.0110\n",
            "BFGS:  130 01:32:13   -17792.153413        0.0085\n",
            "BFGS:  131 01:32:13   -17792.153434        0.0067\n",
            "BFGS:  132 01:32:13   -17792.153442        0.0052\n",
            "BFGS:  133 01:32:13   -17792.153449        0.0055\n",
            "BFGS:  134 01:32:14   -17792.153455        0.0049\n",
            "BFGS:  135 01:32:14   -17792.153462        0.0048\n",
            "BFGS:  136 01:32:14   -17792.153467        0.0034\n",
            "BFGS:  137 01:32:14   -17792.153470        0.0029\n",
            "BFGS:  138 01:32:14   -17792.153469        0.0026\n",
            "BFGS:  139 01:32:14   -17792.153475        0.0031\n",
            "BFGS:  140 01:32:14   -17792.153475        0.0027\n",
            "BFGS:  141 01:32:14   -17792.153479        0.0031\n",
            "BFGS:  142 01:32:14   -17792.153481        0.0030\n",
            "BFGS:  143 01:32:14   -17792.153485        0.0026\n",
            "BFGS:  144 01:32:14   -17792.153483        0.0022\n",
            "BFGS:  145 01:32:14   -17792.153487        0.0018\n",
            "BFGS:  146 01:32:14   -17792.153485        0.0018\n",
            "BFGS:  147 01:32:14   -17792.153489        0.0024\n",
            "BFGS:  148 01:32:15   -17792.153491        0.0032\n",
            "BFGS:  149 01:32:15   -17792.153492        0.0028\n",
            "BFGS:  150 01:32:15   -17792.153491        0.0021\n",
            "BFGS:  151 01:32:15   -17792.153491        0.0021\n",
            "BFGS:  152 01:32:15   -17792.153498        0.0024\n",
            "BFGS:  153 01:32:15   -17792.153498        0.0032\n",
            "BFGS:  154 01:32:15   -17792.153496        0.0028\n",
            "BFGS:  155 01:32:15   -17792.153502        0.0022\n",
            "BFGS:  156 01:32:15   -17792.153500        0.0017\n",
            "BFGS:  157 01:32:15   -17792.153499        0.0019\n",
            "BFGS:  158 01:32:15   -17792.153503        0.0020\n",
            "BFGS:  159 01:32:15   -17792.153503        0.0024\n",
            "BFGS:  160 01:32:15   -17792.153507        0.0025\n",
            "BFGS:  161 01:32:16   -17792.153506        0.0021\n",
            "BFGS:  162 01:32:16   -17792.153505        0.0021\n",
            "BFGS:  163 01:32:16   -17792.153505        0.0021\n",
            "BFGS:  164 01:32:16   -17792.153510        0.0027\n",
            "BFGS:  165 01:32:16   -17792.153513        0.0030\n",
            "BFGS:  166 01:32:16   -17792.153513        0.0036\n",
            "BFGS:  167 01:32:16   -17792.153517        0.0035\n",
            "BFGS:  168 01:32:16   -17792.153519        0.0035\n",
            "BFGS:  169 01:32:16   -17792.153528        0.0041\n",
            "BFGS:  170 01:32:16   -17792.153528        0.0044\n",
            "BFGS:  171 01:32:16   -17792.153535        0.0045\n",
            "BFGS:  172 01:32:16   -17792.153537        0.0045\n",
            "BFGS:  173 01:32:16   -17792.153544        0.0045\n",
            "BFGS:  174 01:32:16   -17792.153553        0.0040\n",
            "BFGS:  175 01:32:17   -17792.153553        0.0032\n",
            "BFGS:  176 01:32:17   -17792.153552        0.0023\n",
            "BFGS:  177 01:32:17   -17792.153559        0.0017\n",
            "BFGS:  178 01:32:17   -17792.153558        0.0018\n",
            "BFGS:  179 01:32:17   -17792.153558        0.0017\n",
            "BFGS:  180 01:32:17   -17792.153558        0.0017\n",
            "BFGS:  181 01:32:17   -17792.153555        0.0013\n",
            "BFGS:  182 01:32:17   -17792.153560        0.0011\n",
            "BFGS:  183 01:32:17   -17792.153557        0.0010\n",
            "BFGS:  184 01:32:17   -17792.153556        0.0009\n",
            "BFGS:  185 01:32:17   -17792.153560        0.0010\n",
            "BFGS:  186 01:32:18   -17792.153557        0.0007\n",
            "BFGS:  187 01:32:18   -17792.153558        0.0006\n",
            "BFGS:  188 01:32:18   -17792.153561        0.0005\n",
            "BFGS:  189 01:32:18   -17792.153562        0.0003\n",
            "BFGS:  190 01:32:18   -17792.153561        0.0003\n",
            "BFGS:  191 01:32:18   -17792.153562        0.0002\n",
            "BFGS:  192 01:32:18   -17792.153561        0.0001\n",
            "BFGS:  193 01:32:18   -17792.153559        0.0001\n",
            "BFGS:  194 01:32:19   -17792.153561        0.0001\n",
            "BFGS:  195 01:32:19   -17792.153560        0.0002\n",
            "BFGS:  196 01:32:19   -17792.153558        0.0001\n",
            "BFGS:  197 01:32:19   -17792.153559        0.0002\n",
            "BFGS:  198 01:32:19   -17792.153558        0.0001\n",
            "Begin minimizing -30.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 01:32:19   -17792.209452        0.6869\n",
            "BFGS:    1 01:32:19   -17792.227291        0.5775\n",
            "BFGS:    2 01:32:20   -17792.239797        0.2891\n",
            "BFGS:    3 01:32:20   -17792.249450        0.1990\n",
            "BFGS:    4 01:32:20   -17792.253630        0.2942\n",
            "BFGS:    5 01:32:20   -17792.257424        0.1622\n",
            "BFGS:    6 01:32:20   -17792.260920        0.1549\n",
            "BFGS:    7 01:32:20   -17792.262727        0.1355\n",
            "BFGS:    8 01:32:20   -17792.264209        0.0820\n",
            "BFGS:    9 01:32:20   -17792.265800        0.0882\n",
            "BFGS:   10 01:32:21   -17792.267213        0.0941\n",
            "BFGS:   11 01:32:21   -17792.268515        0.0862\n",
            "BFGS:   12 01:32:21   -17792.270050        0.0849\n",
            "BFGS:   13 01:32:21   -17792.271495        0.0778\n",
            "BFGS:   14 01:32:21   -17792.272595        0.0832\n",
            "BFGS:   15 01:32:21   -17792.273428        0.0694\n",
            "BFGS:   16 01:32:21   -17792.274219        0.0579\n",
            "BFGS:   17 01:32:21   -17792.275037        0.0818\n",
            "BFGS:   18 01:32:22   -17792.275730        0.0957\n",
            "BFGS:   19 01:32:22   -17792.276416        0.0838\n",
            "BFGS:   20 01:32:22   -17792.277301        0.0646\n",
            "BFGS:   21 01:32:22   -17792.278434        0.0720\n",
            "BFGS:   22 01:32:22   -17792.279642        0.0708\n",
            "BFGS:   23 01:32:22   -17792.280695        0.0638\n",
            "BFGS:   24 01:32:22   -17792.281518        0.0658\n",
            "BFGS:   25 01:32:23   -17792.282217        0.0512\n",
            "BFGS:   26 01:32:23   -17792.282866        0.0586\n",
            "BFGS:   27 01:32:23   -17792.283531        0.0527\n",
            "BFGS:   28 01:32:23   -17792.284317        0.0572\n",
            "BFGS:   29 01:32:23   -17792.285090        0.0496\n",
            "BFGS:   30 01:32:23   -17792.285659        0.0422\n",
            "BFGS:   31 01:32:23   -17792.286033        0.0388\n",
            "BFGS:   32 01:32:24   -17792.286394        0.0463\n",
            "BFGS:   33 01:32:24   -17792.286895        0.0564\n",
            "BFGS:   34 01:32:24   -17792.287529        0.0515\n",
            "BFGS:   35 01:32:24   -17792.288130        0.0461\n",
            "BFGS:   36 01:32:24   -17792.288640        0.0590\n",
            "BFGS:   37 01:32:24   -17792.289148        0.0667\n",
            "BFGS:   38 01:32:24   -17792.289777        0.0650\n",
            "BFGS:   39 01:32:25   -17792.290540        0.0551\n",
            "BFGS:   40 01:32:25   -17792.291379        0.0604\n",
            "BFGS:   41 01:32:25   -17792.292246        0.0595\n",
            "BFGS:   42 01:32:25   -17792.293151        0.0893\n",
            "BFGS:   43 01:32:25   -17792.294188        0.1062\n",
            "BFGS:   44 01:32:25   -17792.295384        0.1019\n",
            "BFGS:   45 01:32:25   -17792.296678        0.0734\n",
            "BFGS:   46 01:32:26   -17792.297938        0.0792\n",
            "BFGS:   47 01:32:26   -17792.299169        0.0691\n",
            "BFGS:   48 01:32:26   -17792.300393        0.0703\n",
            "BFGS:   49 01:32:26   -17792.301855        0.0736\n",
            "BFGS:   50 01:32:26   -17792.303523        0.0743\n",
            "BFGS:   51 01:32:26   -17792.305291        0.0937\n",
            "BFGS:   52 01:32:26   -17792.306774        0.0977\n",
            "BFGS:   53 01:32:27   -17792.308320        0.0997\n",
            "BFGS:   54 01:32:27   -17792.309608        0.0808\n",
            "BFGS:   55 01:32:27   -17792.311043        0.0567\n",
            "BFGS:   56 01:32:27   -17792.311742        0.0519\n",
            "BFGS:   57 01:32:27   -17792.312341        0.0514\n",
            "BFGS:   58 01:32:27   -17792.312903        0.0512\n",
            "BFGS:   59 01:32:27   -17792.313616        0.0643\n",
            "BFGS:   60 01:32:28   -17792.314375        0.0697\n",
            "BFGS:   61 01:32:28   -17792.315121        0.0623\n",
            "BFGS:   62 01:32:28   -17792.315827        0.0496\n",
            "BFGS:   63 01:32:28   -17792.316530        0.0527\n",
            "BFGS:   64 01:32:28   -17792.317104        0.0557\n",
            "BFGS:   65 01:32:28   -17792.317666        0.0676\n",
            "BFGS:   66 01:32:28   -17792.318175        0.0455\n",
            "BFGS:   67 01:32:29   -17792.318899        0.0499\n",
            "BFGS:   68 01:32:29   -17792.319202        0.0442\n",
            "BFGS:   69 01:32:29   -17792.319620        0.0396\n",
            "BFGS:   70 01:32:29   -17792.319832        0.0345\n",
            "BFGS:   71 01:32:29   -17792.320007        0.0301\n",
            "BFGS:   72 01:32:29   -17792.320149        0.0286\n",
            "BFGS:   73 01:32:29   -17792.320285        0.0297\n",
            "BFGS:   74 01:32:30   -17792.320433        0.0290\n",
            "BFGS:   75 01:32:30   -17792.320593        0.0239\n",
            "BFGS:   76 01:32:30   -17792.320740        0.0206\n",
            "BFGS:   77 01:32:30   -17792.320845        0.0197\n",
            "BFGS:   78 01:32:30   -17792.320932        0.0184\n",
            "BFGS:   79 01:32:30   -17792.321033        0.0171\n",
            "BFGS:   80 01:32:30   -17792.321136        0.0180\n",
            "BFGS:   81 01:32:31   -17792.321218        0.0178\n",
            "BFGS:   82 01:32:31   -17792.321288        0.0170\n",
            "BFGS:   83 01:32:31   -17792.321360        0.0174\n",
            "BFGS:   84 01:32:31   -17792.321455        0.0203\n",
            "BFGS:   85 01:32:31   -17792.321560        0.0252\n",
            "BFGS:   86 01:32:31   -17792.321660        0.0219\n",
            "BFGS:   87 01:32:31   -17792.321749        0.0179\n",
            "BFGS:   88 01:32:31   -17792.321833        0.0200\n",
            "BFGS:   89 01:32:31   -17792.321931        0.0156\n",
            "BFGS:   90 01:32:31   -17792.322018        0.0144\n",
            "BFGS:   91 01:32:31   -17792.322096        0.0167\n",
            "BFGS:   92 01:32:31   -17792.322161        0.0171\n",
            "BFGS:   93 01:32:31   -17792.322213        0.0200\n",
            "BFGS:   94 01:32:32   -17792.322270        0.0177\n",
            "BFGS:   95 01:32:32   -17792.322347        0.0186\n",
            "BFGS:   96 01:32:32   -17792.322464        0.0265\n",
            "BFGS:   97 01:32:32   -17792.322596        0.0269\n",
            "BFGS:   98 01:32:32   -17792.322745        0.0229\n",
            "BFGS:   99 01:32:32   -17792.322908        0.0305\n",
            "BFGS:  100 01:32:32   -17792.323111        0.0345\n",
            "BFGS:  101 01:32:32   -17792.323369        0.0426\n",
            "BFGS:  102 01:32:32   -17792.323678        0.0482\n",
            "BFGS:  103 01:32:32   -17792.323996        0.0386\n",
            "BFGS:  104 01:32:32   -17792.324327        0.0336\n",
            "BFGS:  105 01:32:32   -17792.324681        0.0407\n",
            "BFGS:  106 01:32:32   -17792.325109        0.0461\n",
            "BFGS:  107 01:32:32   -17792.325553        0.0423\n",
            "BFGS:  108 01:32:32   -17792.325947        0.0362\n",
            "BFGS:  109 01:32:32   -17792.326267        0.0370\n",
            "BFGS:  110 01:32:33   -17792.326596        0.0410\n",
            "BFGS:  111 01:32:33   -17792.326892        0.0363\n",
            "BFGS:  112 01:32:33   -17792.327228        0.0396\n",
            "BFGS:  113 01:32:33   -17792.327512        0.0419\n",
            "BFGS:  114 01:32:33   -17792.327899        0.0381\n",
            "BFGS:  115 01:32:33   -17792.328230        0.0422\n",
            "BFGS:  116 01:32:33   -17792.328477        0.0301\n",
            "BFGS:  117 01:32:33   -17792.328614        0.0231\n",
            "BFGS:  118 01:32:33   -17792.328755        0.0238\n",
            "BFGS:  119 01:32:33   -17792.328907        0.0224\n",
            "BFGS:  120 01:32:33   -17792.329026        0.0231\n",
            "BFGS:  121 01:32:33   -17792.329111        0.0219\n",
            "BFGS:  122 01:32:33   -17792.329167        0.0174\n",
            "BFGS:  123 01:32:34   -17792.329221        0.0209\n",
            "BFGS:  124 01:32:34   -17792.329267        0.0162\n",
            "BFGS:  125 01:32:34   -17792.329310        0.0144\n",
            "BFGS:  126 01:32:34   -17792.329362        0.0141\n",
            "BFGS:  127 01:32:34   -17792.329418        0.0141\n",
            "BFGS:  128 01:32:34   -17792.329483        0.0180\n",
            "BFGS:  129 01:32:34   -17792.329542        0.0174\n",
            "BFGS:  130 01:32:34   -17792.329608        0.0142\n",
            "BFGS:  131 01:32:34   -17792.329681        0.0169\n",
            "BFGS:  132 01:32:35   -17792.329743        0.0146\n",
            "BFGS:  133 01:32:35   -17792.329801        0.0129\n",
            "BFGS:  134 01:32:35   -17792.329842        0.0151\n",
            "BFGS:  135 01:32:35   -17792.329882        0.0172\n",
            "BFGS:  136 01:32:35   -17792.329917        0.0145\n",
            "BFGS:  137 01:32:35   -17792.329948        0.0111\n",
            "BFGS:  138 01:32:35   -17792.329977        0.0104\n",
            "BFGS:  139 01:32:36   -17792.329998        0.0089\n",
            "BFGS:  140 01:32:36   -17792.330030        0.0096\n",
            "BFGS:  141 01:32:36   -17792.330056        0.0094\n",
            "BFGS:  142 01:32:36   -17792.330080        0.0109\n",
            "BFGS:  143 01:32:36   -17792.330110        0.0108\n",
            "BFGS:  144 01:32:36   -17792.330136        0.0109\n",
            "BFGS:  145 01:32:36   -17792.330161        0.0107\n",
            "BFGS:  146 01:32:37   -17792.330183        0.0108\n",
            "BFGS:  147 01:32:37   -17792.330213        0.0116\n",
            "BFGS:  148 01:32:37   -17792.330239        0.0091\n",
            "BFGS:  149 01:32:37   -17792.330266        0.0086\n",
            "BFGS:  150 01:32:37   -17792.330285        0.0091\n",
            "BFGS:  151 01:32:37   -17792.330306        0.0083\n",
            "BFGS:  152 01:32:37   -17792.330321        0.0102\n",
            "BFGS:  153 01:32:38   -17792.330350        0.0101\n",
            "BFGS:  154 01:32:38   -17792.330373        0.0102\n",
            "BFGS:  155 01:32:38   -17792.330401        0.0089\n",
            "BFGS:  156 01:32:38   -17792.330424        0.0081\n",
            "BFGS:  157 01:32:38   -17792.330436        0.0070\n",
            "BFGS:  158 01:32:38   -17792.330448        0.0073\n",
            "BFGS:  159 01:32:38   -17792.330462        0.0070\n",
            "BFGS:  160 01:32:39   -17792.330477        0.0068\n",
            "BFGS:  161 01:32:39   -17792.330487        0.0064\n",
            "BFGS:  162 01:32:39   -17792.330506        0.0078\n",
            "BFGS:  163 01:32:39   -17792.330519        0.0075\n",
            "BFGS:  164 01:32:39   -17792.330531        0.0062\n",
            "BFGS:  165 01:32:39   -17792.330542        0.0066\n",
            "BFGS:  166 01:32:39   -17792.330550        0.0069\n",
            "BFGS:  167 01:32:40   -17792.330562        0.0069\n",
            "BFGS:  168 01:32:40   -17792.330579        0.0085\n",
            "BFGS:  169 01:32:40   -17792.330596        0.0100\n",
            "BFGS:  170 01:32:40   -17792.330627        0.0103\n",
            "BFGS:  171 01:32:40   -17792.330654        0.0093\n",
            "BFGS:  172 01:32:40   -17792.330674        0.0093\n",
            "BFGS:  173 01:32:40   -17792.330690        0.0098\n",
            "BFGS:  174 01:32:41   -17792.330710        0.0113\n",
            "BFGS:  175 01:32:41   -17792.330740        0.0146\n",
            "BFGS:  176 01:32:41   -17792.330785        0.0139\n",
            "BFGS:  177 01:32:41   -17792.330818        0.0092\n",
            "BFGS:  178 01:32:41   -17792.330836        0.0074\n",
            "BFGS:  179 01:32:41   -17792.330847        0.0075\n",
            "BFGS:  180 01:32:42   -17792.330858        0.0081\n",
            "BFGS:  181 01:32:42   -17792.330884        0.0101\n",
            "BFGS:  182 01:32:42   -17792.330903        0.0108\n",
            "BFGS:  183 01:32:42   -17792.330913        0.0077\n",
            "BFGS:  184 01:32:42   -17792.330927        0.0041\n",
            "BFGS:  185 01:32:43   -17792.330926        0.0023\n",
            "BFGS:  186 01:32:43   -17792.330930        0.0019\n",
            "BFGS:  187 01:32:43   -17792.330926        0.0014\n",
            "BFGS:  188 01:32:44   -17792.330928        0.0012\n",
            "BFGS:  189 01:32:44   -17792.330929        0.0010\n",
            "BFGS:  190 01:32:44   -17792.330930        0.0008\n",
            "BFGS:  191 01:32:44   -17792.330932        0.0006\n",
            "BFGS:  192 01:32:44   -17792.330932        0.0005\n",
            "BFGS:  193 01:32:45   -17792.330927        0.0005\n",
            "BFGS:  194 01:32:45   -17792.330928        0.0005\n",
            "BFGS:  195 01:32:45   -17792.330930        0.0005\n",
            "BFGS:  196 01:32:45   -17792.330928        0.0004\n",
            "BFGS:  197 01:32:45   -17792.330929        0.0003\n",
            "BFGS:  198 01:32:45   -17792.330926        0.0003\n",
            "BFGS:  199 01:32:45   -17792.330928        0.0003\n",
            "BFGS:  200 01:32:45   -17792.330931        0.0002\n",
            "BFGS:  201 01:32:46   -17792.330931        0.0002\n",
            "BFGS:  202 01:32:46   -17792.330927        0.0001\n",
            "Begin minimizing 0.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 01:32:46   -17792.255192        0.7743\n",
            "BFGS:    1 01:32:46   -17792.271250        0.5993\n",
            "BFGS:    2 01:32:46   -17792.281496        0.2597\n",
            "BFGS:    3 01:32:46   -17792.287660        0.1985\n",
            "BFGS:    4 01:32:46   -17792.291522        0.2751\n",
            "BFGS:    5 01:32:46   -17792.294546        0.1260\n",
            "BFGS:    6 01:32:47   -17792.297336        0.1430\n",
            "BFGS:    7 01:32:47   -17792.299054        0.0921\n",
            "BFGS:    8 01:32:47   -17792.299974        0.0726\n",
            "BFGS:    9 01:32:47   -17792.300972        0.0694\n",
            "BFGS:   10 01:32:47   -17792.302105        0.1051\n",
            "BFGS:   11 01:32:47   -17792.303149        0.0885\n",
            "BFGS:   12 01:32:47   -17792.304513        0.0823\n",
            "BFGS:   13 01:32:48   -17792.305887        0.0864\n",
            "BFGS:   14 01:32:48   -17792.306925        0.0669\n",
            "BFGS:   15 01:32:48   -17792.307614        0.0635\n",
            "BFGS:   16 01:32:48   -17792.308294        0.0511\n",
            "BFGS:   17 01:32:48   -17792.309198        0.0663\n",
            "BFGS:   18 01:32:48   -17792.310253        0.0923\n",
            "BFGS:   19 01:32:48   -17792.311211        0.0877\n",
            "BFGS:   20 01:32:49   -17792.312126        0.0648\n",
            "BFGS:   21 01:32:49   -17792.312964        0.0656\n",
            "BFGS:   22 01:32:49   -17792.313655        0.0618\n",
            "BFGS:   23 01:32:49   -17792.314247        0.0660\n",
            "BFGS:   24 01:32:49   -17792.314858        0.0644\n",
            "BFGS:   25 01:32:49   -17792.315611        0.0842\n",
            "BFGS:   26 01:32:49   -17792.316521        0.0740\n",
            "BFGS:   27 01:32:50   -17792.317492        0.0646\n",
            "BFGS:   28 01:32:50   -17792.318548        0.0746\n",
            "BFGS:   29 01:32:50   -17792.319769        0.0849\n",
            "BFGS:   30 01:32:50   -17792.320955        0.0848\n",
            "BFGS:   31 01:32:50   -17792.321925        0.0732\n",
            "BFGS:   32 01:32:50   -17792.322741        0.0624\n",
            "BFGS:   33 01:32:50   -17792.323616        0.0653\n",
            "BFGS:   34 01:32:50   -17792.324695        0.0782\n",
            "BFGS:   35 01:32:51   -17792.325732        0.0644\n",
            "BFGS:   36 01:32:51   -17792.326582        0.0672\n",
            "BFGS:   37 01:32:51   -17792.327361        0.0624\n",
            "BFGS:   38 01:32:51   -17792.328290        0.0826\n",
            "BFGS:   39 01:32:51   -17792.329491        0.0787\n",
            "BFGS:   40 01:32:51   -17792.330851        0.0804\n",
            "BFGS:   41 01:32:51   -17792.332167        0.0746\n",
            "BFGS:   42 01:32:51   -17792.333365        0.0604\n",
            "BFGS:   43 01:32:52   -17792.334542        0.0694\n",
            "BFGS:   44 01:32:52   -17792.335738        0.0757\n",
            "BFGS:   45 01:32:52   -17792.336896        0.0717\n",
            "BFGS:   46 01:32:52   -17792.337880        0.0620\n",
            "BFGS:   47 01:32:52   -17792.338811        0.0749\n",
            "BFGS:   48 01:32:52   -17792.339851        0.0649\n",
            "BFGS:   49 01:32:53   -17792.341388        0.0809\n",
            "BFGS:   50 01:32:53   -17792.343481        0.1128\n",
            "BFGS:   51 01:32:53   -17792.346142        0.1065\n",
            "BFGS:   52 01:32:53   -17792.348616        0.0888\n",
            "BFGS:   53 01:32:53   -17792.350856        0.0991\n",
            "BFGS:   54 01:32:53   -17792.348951        0.2625\n",
            "BFGS:   55 01:32:53   -17792.354271        0.1132\n",
            "BFGS:   56 01:32:54   -17792.355770        0.0784\n",
            "BFGS:   57 01:32:54   -17792.359375        0.0823\n",
            "BFGS:   58 01:32:54   -17792.360248        0.0785\n",
            "BFGS:   59 01:32:54   -17792.363050        0.0861\n",
            "BFGS:   60 01:32:54   -17792.364619        0.0977\n",
            "BFGS:   61 01:32:54   -17792.366725        0.0880\n",
            "BFGS:   62 01:32:54   -17792.368247        0.0960\n",
            "BFGS:   63 01:32:55   -17792.369350        0.1265\n",
            "BFGS:   64 01:32:55   -17792.370509        0.0731\n",
            "BFGS:   65 01:32:55   -17792.371416        0.0659\n",
            "BFGS:   66 01:32:55   -17792.372385        0.0598\n",
            "BFGS:   67 01:32:55   -17792.373180        0.0573\n",
            "BFGS:   68 01:32:55   -17792.373662        0.0393\n",
            "BFGS:   69 01:32:55   -17792.373920        0.0289\n",
            "BFGS:   70 01:32:56   -17792.374147        0.0337\n",
            "BFGS:   71 01:32:56   -17792.374393        0.0371\n",
            "BFGS:   72 01:32:56   -17792.374632        0.0340\n",
            "BFGS:   73 01:32:56   -17792.374833        0.0404\n",
            "BFGS:   74 01:32:56   -17792.375019        0.0418\n",
            "BFGS:   75 01:32:56   -17792.375224        0.0340\n",
            "BFGS:   76 01:32:56   -17792.375449        0.0294\n",
            "BFGS:   77 01:32:56   -17792.375645        0.0388\n",
            "BFGS:   78 01:32:57   -17792.375836        0.0412\n",
            "BFGS:   79 01:32:57   -17792.376071        0.0410\n",
            "BFGS:   80 01:32:57   -17792.376485        0.0517\n",
            "BFGS:   81 01:32:57   -17792.376911        0.0510\n",
            "BFGS:   82 01:32:57   -17792.377316        0.0348\n",
            "BFGS:   83 01:32:57   -17792.377608        0.0367\n",
            "BFGS:   84 01:32:57   -17792.377854        0.0438\n",
            "BFGS:   85 01:32:57   -17792.378085        0.0345\n",
            "BFGS:   86 01:32:57   -17792.378335        0.0272\n",
            "BFGS:   87 01:32:57   -17792.378594        0.0265\n",
            "BFGS:   88 01:32:57   -17792.378805        0.0308\n",
            "BFGS:   89 01:32:57   -17792.379102        0.0329\n",
            "BFGS:   90 01:32:58   -17792.379337        0.0326\n",
            "BFGS:   91 01:32:58   -17792.379526        0.0300\n",
            "BFGS:   92 01:32:58   -17792.379702        0.0280\n",
            "BFGS:   93 01:32:58   -17792.379909        0.0294\n",
            "BFGS:   94 01:32:58   -17792.380146        0.0427\n",
            "BFGS:   95 01:32:58   -17792.380359        0.0278\n",
            "BFGS:   96 01:32:58   -17792.380502        0.0248\n",
            "BFGS:   97 01:32:58   -17792.380593        0.0208\n",
            "BFGS:   98 01:32:58   -17792.380703        0.0202\n",
            "BFGS:   99 01:32:58   -17792.380843        0.0219\n",
            "BFGS:  100 01:32:58   -17792.380991        0.0332\n",
            "BFGS:  101 01:32:58   -17792.381121        0.0248\n",
            "BFGS:  102 01:32:58   -17792.381250        0.0222\n",
            "BFGS:  103 01:32:58   -17792.381382        0.0249\n",
            "BFGS:  104 01:32:59   -17792.381545        0.0241\n",
            "BFGS:  105 01:32:59   -17792.381729        0.0261\n",
            "BFGS:  106 01:32:59   -17792.381908        0.0237\n",
            "BFGS:  107 01:32:59   -17792.382067        0.0231\n",
            "BFGS:  108 01:32:59   -17792.382208        0.0226\n",
            "BFGS:  109 01:32:59   -17792.382350        0.0274\n",
            "BFGS:  110 01:32:59   -17792.382502        0.0324\n",
            "BFGS:  111 01:32:59   -17792.382704        0.0358\n",
            "BFGS:  112 01:32:59   -17792.382973        0.0474\n",
            "BFGS:  113 01:32:59   -17792.383335        0.0459\n",
            "BFGS:  114 01:32:59   -17792.383777        0.0498\n",
            "BFGS:  115 01:32:59   -17792.384242        0.0546\n",
            "BFGS:  116 01:32:59   -17792.384678        0.0476\n",
            "BFGS:  117 01:32:59   -17792.385100        0.0487\n",
            "BFGS:  118 01:33:00   -17792.385540        0.0454\n",
            "BFGS:  119 01:33:00   -17792.385963        0.0378\n",
            "BFGS:  120 01:33:00   -17792.386309        0.0388\n",
            "BFGS:  121 01:33:00   -17792.386553        0.0295\n",
            "BFGS:  122 01:33:00   -17792.386721        0.0219\n",
            "BFGS:  123 01:33:00   -17792.386855        0.0218\n",
            "BFGS:  124 01:33:00   -17792.386981        0.0208\n",
            "BFGS:  125 01:33:00   -17792.387104        0.0187\n",
            "BFGS:  126 01:33:00   -17792.387201        0.0188\n",
            "BFGS:  127 01:33:00   -17792.387272        0.0190\n",
            "BFGS:  128 01:33:00   -17792.387348        0.0165\n",
            "BFGS:  129 01:33:00   -17792.387410        0.0145\n",
            "BFGS:  130 01:33:00   -17792.387457        0.0136\n",
            "BFGS:  131 01:33:00   -17792.387490        0.0130\n",
            "BFGS:  132 01:33:01   -17792.387527        0.0100\n",
            "BFGS:  133 01:33:01   -17792.387558        0.0093\n",
            "BFGS:  134 01:33:01   -17792.387592        0.0101\n",
            "BFGS:  135 01:33:01   -17792.387623        0.0094\n",
            "BFGS:  136 01:33:01   -17792.387649        0.0098\n",
            "BFGS:  137 01:33:01   -17792.387670        0.0105\n",
            "BFGS:  138 01:33:01   -17792.387702        0.0108\n",
            "BFGS:  139 01:33:01   -17792.387725        0.0102\n",
            "BFGS:  140 01:33:01   -17792.387755        0.0123\n",
            "BFGS:  141 01:33:01   -17792.387792        0.0137\n",
            "BFGS:  142 01:33:01   -17792.387836        0.0134\n",
            "BFGS:  143 01:33:01   -17792.387882        0.0117\n",
            "BFGS:  144 01:33:01   -17792.387924        0.0129\n",
            "BFGS:  145 01:33:02   -17792.387959        0.0144\n",
            "BFGS:  146 01:33:02   -17792.387998        0.0132\n",
            "BFGS:  147 01:33:02   -17792.388041        0.0130\n",
            "BFGS:  148 01:33:02   -17792.388083        0.0124\n",
            "BFGS:  149 01:33:02   -17792.388128        0.0121\n",
            "BFGS:  150 01:33:02   -17792.388166        0.0101\n",
            "BFGS:  151 01:33:02   -17792.388191        0.0135\n",
            "BFGS:  152 01:33:02   -17792.388225        0.0167\n",
            "BFGS:  153 01:33:02   -17792.388267        0.0185\n",
            "BFGS:  154 01:33:02   -17792.388326        0.0167\n",
            "BFGS:  155 01:33:02   -17792.388384        0.0139\n",
            "BFGS:  156 01:33:02   -17792.388427        0.0108\n",
            "BFGS:  157 01:33:02   -17792.388453        0.0093\n",
            "BFGS:  158 01:33:02   -17792.388476        0.0122\n",
            "BFGS:  159 01:33:02   -17792.388498        0.0127\n",
            "BFGS:  160 01:33:03   -17792.388526        0.0097\n",
            "BFGS:  161 01:33:03   -17792.388549        0.0114\n",
            "BFGS:  162 01:33:03   -17792.388574        0.0088\n",
            "BFGS:  163 01:33:03   -17792.388608        0.0135\n",
            "BFGS:  164 01:33:03   -17792.388639        0.0135\n",
            "BFGS:  165 01:33:03   -17792.388668        0.0151\n",
            "BFGS:  166 01:33:03   -17792.388692        0.0150\n",
            "BFGS:  167 01:33:03   -17792.388720        0.0109\n",
            "BFGS:  168 01:33:03   -17792.388749        0.0104\n",
            "BFGS:  169 01:33:03   -17792.388777        0.0085\n",
            "BFGS:  170 01:33:03   -17792.388798        0.0100\n",
            "BFGS:  171 01:33:03   -17792.388816        0.0093\n",
            "BFGS:  172 01:33:03   -17792.388833        0.0069\n",
            "BFGS:  173 01:33:04   -17792.388850        0.0071\n",
            "BFGS:  174 01:33:04   -17792.388854        0.0065\n",
            "BFGS:  175 01:33:04   -17792.388864        0.0054\n",
            "BFGS:  176 01:33:04   -17792.388872        0.0041\n",
            "BFGS:  177 01:33:04   -17792.388874        0.0047\n",
            "BFGS:  178 01:33:04   -17792.388882        0.0047\n",
            "BFGS:  179 01:33:04   -17792.388887        0.0061\n",
            "BFGS:  180 01:33:04   -17792.388891        0.0063\n",
            "BFGS:  181 01:33:04   -17792.388899        0.0061\n",
            "BFGS:  182 01:33:04   -17792.388907        0.0061\n",
            "BFGS:  183 01:33:04   -17792.388916        0.0066\n",
            "BFGS:  184 01:33:04   -17792.388925        0.0070\n",
            "BFGS:  185 01:33:04   -17792.388940        0.0070\n",
            "BFGS:  186 01:33:04   -17792.388952        0.0096\n",
            "BFGS:  187 01:33:05   -17792.388960        0.0088\n",
            "BFGS:  188 01:33:05   -17792.388971        0.0056\n",
            "BFGS:  189 01:33:05   -17792.388981        0.0076\n",
            "BFGS:  190 01:33:05   -17792.388995        0.0066\n",
            "BFGS:  191 01:33:05   -17792.388999        0.0064\n",
            "BFGS:  192 01:33:05   -17792.389004        0.0046\n",
            "BFGS:  193 01:33:05   -17792.389006        0.0039\n",
            "BFGS:  194 01:33:05   -17792.389011        0.0043\n",
            "BFGS:  195 01:33:05   -17792.389015        0.0046\n",
            "BFGS:  196 01:33:05   -17792.389025        0.0051\n",
            "BFGS:  197 01:33:05   -17792.389026        0.0044\n",
            "BFGS:  198 01:33:05   -17792.389033        0.0030\n",
            "BFGS:  199 01:33:05   -17792.389032        0.0024\n",
            "BFGS:  200 01:33:05   -17792.389035        0.0019\n",
            "BFGS:  201 01:33:05   -17792.389033        0.0018\n",
            "BFGS:  202 01:33:06   -17792.389034        0.0013\n",
            "BFGS:  203 01:33:06   -17792.389036        0.0009\n",
            "BFGS:  204 01:33:06   -17792.389038        0.0004\n",
            "BFGS:  205 01:33:06   -17792.389038        0.0003\n",
            "BFGS:  206 01:33:06   -17792.389035        0.0003\n",
            "BFGS:  207 01:33:06   -17792.389038        0.0004\n",
            "BFGS:  208 01:33:06   -17792.389037        0.0002\n",
            "BFGS:  209 01:33:06   -17792.389034        0.0002\n",
            "BFGS:  210 01:33:06   -17792.389038        0.0001\n",
            "Begin minimizing 30.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 01:33:06   -17792.117809        0.7294\n",
            "BFGS:    1 01:33:06   -17792.133449        0.6594\n",
            "BFGS:    2 01:33:06   -17792.144942        0.2608\n",
            "BFGS:    3 01:33:06   -17792.151981        0.2240\n",
            "BFGS:    4 01:33:06   -17792.157510        0.3179\n",
            "BFGS:    5 01:33:07   -17792.162258        0.1778\n",
            "BFGS:    6 01:33:07   -17792.167226        0.1860\n",
            "BFGS:    7 01:33:07   -17792.171011        0.1501\n",
            "BFGS:    8 01:33:07   -17792.173387        0.1200\n",
            "BFGS:    9 01:33:07   -17792.175934        0.1033\n",
            "BFGS:   10 01:33:07   -17792.179031        0.1570\n",
            "BFGS:   11 01:33:07   -17792.181859        0.1464\n",
            "BFGS:   12 01:33:07   -17792.184845        0.1135\n",
            "BFGS:   13 01:33:07   -17792.187539        0.1006\n",
            "BFGS:   14 01:33:07   -17792.189355        0.0935\n",
            "BFGS:   15 01:33:07   -17792.190437        0.0859\n",
            "BFGS:   16 01:33:08   -17792.191467        0.0671\n",
            "BFGS:   17 01:33:08   -17792.193048        0.1008\n",
            "BFGS:   18 01:33:08   -17792.194884        0.1180\n",
            "BFGS:   19 01:33:08   -17792.196479        0.1155\n",
            "BFGS:   20 01:33:08   -17792.197800        0.0757\n",
            "BFGS:   21 01:33:08   -17792.198971        0.0798\n",
            "BFGS:   22 01:33:08   -17792.200093        0.0724\n",
            "BFGS:   23 01:33:08   -17792.201145        0.0921\n",
            "BFGS:   24 01:33:09   -17792.202207        0.0713\n",
            "BFGS:   25 01:33:09   -17792.203418        0.1059\n",
            "BFGS:   26 01:33:09   -17792.204900        0.1093\n",
            "BFGS:   27 01:33:09   -17792.206457        0.0792\n",
            "BFGS:   28 01:33:09   -17792.207969        0.0670\n",
            "BFGS:   29 01:33:09   -17792.209348        0.0680\n",
            "BFGS:   30 01:33:09   -17792.210460        0.0800\n",
            "BFGS:   31 01:33:09   -17792.211282        0.0694\n",
            "BFGS:   32 01:33:10   -17792.211981        0.0559\n",
            "BFGS:   33 01:33:10   -17792.212799        0.0601\n",
            "BFGS:   34 01:33:10   -17792.213844        0.0821\n",
            "BFGS:   35 01:33:10   -17792.214952        0.0615\n",
            "BFGS:   36 01:33:10   -17792.215911        0.0670\n",
            "BFGS:   37 01:33:10   -17792.216695        0.0701\n",
            "BFGS:   38 01:33:10   -17792.217472        0.0675\n",
            "BFGS:   39 01:33:10   -17792.218430        0.0674\n",
            "BFGS:   40 01:33:11   -17792.219625        0.0725\n",
            "BFGS:   41 01:33:11   -17792.220896        0.0659\n",
            "BFGS:   42 01:33:11   -17792.221971        0.0662\n",
            "BFGS:   43 01:33:11   -17792.222801        0.0580\n",
            "BFGS:   44 01:33:11   -17792.223533        0.0590\n",
            "BFGS:   45 01:33:11   -17792.224323        0.0585\n",
            "BFGS:   46 01:33:11   -17792.225230        0.0673\n",
            "BFGS:   47 01:33:12   -17792.226224        0.0698\n",
            "BFGS:   48 01:33:12   -17792.227342        0.0746\n",
            "BFGS:   49 01:33:12   -17792.228822        0.0909\n",
            "BFGS:   50 01:33:12   -17792.230964        0.1126\n",
            "BFGS:   51 01:33:12   -17792.233909        0.1285\n",
            "BFGS:   52 01:33:12   -17792.237081        0.1283\n",
            "BFGS:   53 01:33:12   -17792.239872        0.1243\n",
            "BFGS:   54 01:33:13   -17792.242235        0.1395\n",
            "BFGS:   55 01:33:13   -17792.245067        0.1191\n",
            "BFGS:   56 01:33:13   -17792.248536        0.1001\n",
            "BFGS:   57 01:33:13   -17792.251047        0.0927\n",
            "BFGS:   58 01:33:13   -17792.253688        0.1114\n",
            "BFGS:   59 01:33:13   -17792.256337        0.1234\n",
            "BFGS:   60 01:33:13   -17792.259795        0.1413\n",
            "BFGS:   61 01:33:14   -17792.263182        0.1508\n",
            "BFGS:   62 01:33:14   -17792.264659        0.1451\n",
            "BFGS:   63 01:33:14   -17792.267334        0.0978\n",
            "BFGS:   64 01:33:14   -17792.268639        0.0813\n",
            "BFGS:   65 01:33:14   -17792.270300        0.0764\n",
            "BFGS:   66 01:33:14   -17792.270849        0.0664\n",
            "BFGS:   67 01:33:14   -17792.271684        0.0642\n",
            "BFGS:   68 01:33:14   -17792.272487        0.0468\n",
            "BFGS:   69 01:33:15   -17792.272804        0.0459\n",
            "BFGS:   70 01:33:15   -17792.273356        0.0476\n",
            "BFGS:   71 01:33:15   -17792.273894        0.0455\n",
            "BFGS:   72 01:33:15   -17792.274563        0.0481\n",
            "BFGS:   73 01:33:15   -17792.275258        0.0536\n",
            "BFGS:   74 01:33:15   -17792.276057        0.0607\n",
            "BFGS:   75 01:33:15   -17792.276941        0.0764\n",
            "BFGS:   76 01:33:16   -17792.277259        0.0840\n",
            "BFGS:   77 01:33:16   -17792.278307        0.0590\n",
            "BFGS:   78 01:33:16   -17792.278781        0.0434\n",
            "BFGS:   79 01:33:16   -17792.279542        0.0483\n",
            "BFGS:   80 01:33:16   -17792.279827        0.0473\n",
            "BFGS:   81 01:33:16   -17792.280308        0.0331\n",
            "BFGS:   82 01:33:16   -17792.280526        0.0270\n",
            "BFGS:   83 01:33:17   -17792.280737        0.0278\n",
            "BFGS:   84 01:33:17   -17792.280976        0.0326\n",
            "BFGS:   85 01:33:17   -17792.281229        0.0268\n",
            "BFGS:   86 01:33:17   -17792.281468        0.0325\n",
            "BFGS:   87 01:33:17   -17792.281733        0.0347\n",
            "BFGS:   88 01:33:17   -17792.282067        0.0427\n",
            "BFGS:   89 01:33:17   -17792.282514        0.0588\n",
            "BFGS:   90 01:33:17   -17792.283146        0.0499\n",
            "BFGS:   91 01:33:18   -17792.283974        0.0492\n",
            "BFGS:   92 01:33:18   -17792.284852        0.0582\n",
            "BFGS:   93 01:33:18   -17792.285614        0.0612\n",
            "BFGS:   94 01:33:18   -17792.286414        0.0616\n",
            "BFGS:   95 01:33:18   -17792.287104        0.0631\n",
            "BFGS:   96 01:33:18   -17792.288037        0.0687\n",
            "BFGS:   97 01:33:18   -17792.288810        0.0712\n",
            "BFGS:   98 01:33:19   -17792.290271        0.0816\n",
            "BFGS:   99 01:33:19   -17792.291706        0.0632\n",
            "BFGS:  100 01:33:19   -17792.292977        0.0597\n",
            "BFGS:  101 01:33:19   -17792.293952        0.0616\n",
            "BFGS:  102 01:33:19   -17792.294913        0.1029\n",
            "BFGS:  103 01:33:19   -17792.296249        0.1011\n",
            "BFGS:  104 01:33:19   -17792.297831        0.0730\n",
            "BFGS:  105 01:33:20   -17792.298998        0.0531\n",
            "BFGS:  106 01:33:20   -17792.299603        0.0856\n",
            "BFGS:  107 01:33:20   -17792.300496        0.0696\n",
            "BFGS:  108 01:33:20   -17792.301547        0.0554\n",
            "BFGS:  109 01:33:20   -17792.302703        0.0688\n",
            "BFGS:  110 01:33:20   -17792.303685        0.0728\n",
            "BFGS:  111 01:33:20   -17792.304826        0.1008\n",
            "BFGS:  112 01:33:20   -17792.305901        0.0553\n",
            "BFGS:  113 01:33:20   -17792.306523        0.0483\n",
            "BFGS:  114 01:33:21   -17792.307003        0.0568\n",
            "BFGS:  115 01:33:21   -17792.307683        0.0658\n",
            "BFGS:  116 01:33:21   -17792.308352        0.1054\n",
            "BFGS:  117 01:33:21   -17792.309507        0.0801\n",
            "BFGS:  118 01:33:21   -17792.310347        0.0461\n",
            "BFGS:  119 01:33:21   -17792.310882        0.0394\n",
            "BFGS:  120 01:33:21   -17792.311268        0.0383\n",
            "BFGS:  121 01:33:21   -17792.311592        0.0410\n",
            "BFGS:  122 01:33:21   -17792.311865        0.0375\n",
            "BFGS:  123 01:33:21   -17792.312242        0.0433\n",
            "BFGS:  124 01:33:21   -17792.312699        0.0457\n",
            "BFGS:  125 01:33:21   -17792.313047        0.0432\n",
            "BFGS:  126 01:33:21   -17792.313336        0.0332\n",
            "BFGS:  127 01:33:21   -17792.313611        0.0349\n",
            "BFGS:  128 01:33:22   -17792.313959        0.0394\n",
            "BFGS:  129 01:33:22   -17792.314333        0.0391\n",
            "BFGS:  130 01:33:22   -17792.314693        0.0342\n",
            "BFGS:  131 01:33:22   -17792.315034        0.0360\n",
            "BFGS:  132 01:33:22   -17792.315403        0.0370\n",
            "BFGS:  133 01:33:22   -17792.315796        0.0371\n",
            "BFGS:  134 01:33:22   -17792.316188        0.0463\n",
            "BFGS:  135 01:33:22   -17792.316574        0.0426\n",
            "BFGS:  136 01:33:22   -17792.317073        0.0497\n",
            "BFGS:  137 01:33:22   -17792.317849        0.0626\n",
            "BFGS:  138 01:33:22   -17792.318982        0.0812\n",
            "BFGS:  139 01:33:22   -17792.320137        0.0736\n",
            "BFGS:  140 01:33:22   -17792.321027        0.0537\n",
            "BFGS:  141 01:33:23   -17792.321582        0.0554\n",
            "BFGS:  142 01:33:23   -17792.322002        0.0435\n",
            "BFGS:  143 01:33:23   -17792.322542        0.0438\n",
            "BFGS:  144 01:33:23   -17792.322952        0.0333\n",
            "BFGS:  145 01:33:23   -17792.323265        0.0354\n",
            "BFGS:  146 01:33:23   -17792.323479        0.0350\n",
            "BFGS:  147 01:33:23   -17792.323649        0.0323\n",
            "BFGS:  148 01:33:23   -17792.323815        0.0289\n",
            "BFGS:  149 01:33:24   -17792.323970        0.0256\n",
            "BFGS:  150 01:33:24   -17792.324115        0.0198\n",
            "BFGS:  151 01:33:24   -17792.324246        0.0197\n",
            "BFGS:  152 01:33:24   -17792.324370        0.0198\n",
            "BFGS:  153 01:33:24   -17792.324481        0.0206\n",
            "BFGS:  154 01:33:24   -17792.324596        0.0177\n",
            "BFGS:  155 01:33:24   -17792.324701        0.0187\n",
            "BFGS:  156 01:33:25   -17792.324813        0.0227\n",
            "BFGS:  157 01:33:25   -17792.324946        0.0282\n",
            "BFGS:  158 01:33:25   -17792.325101        0.0300\n",
            "BFGS:  159 01:33:25   -17792.325249        0.0269\n",
            "BFGS:  160 01:33:25   -17792.325398        0.0219\n",
            "BFGS:  161 01:33:25   -17792.325578        0.0273\n",
            "BFGS:  162 01:33:25   -17792.325850        0.0301\n",
            "BFGS:  163 01:33:26   -17792.326224        0.0333\n",
            "BFGS:  164 01:33:26   -17792.326654        0.0350\n",
            "BFGS:  165 01:33:26   -17792.327039        0.0362\n",
            "BFGS:  166 01:33:26   -17792.327356        0.0350\n",
            "BFGS:  167 01:33:26   -17792.327675        0.0363\n",
            "BFGS:  168 01:33:26   -17792.328057        0.0384\n",
            "BFGS:  169 01:33:26   -17792.328506        0.0461\n",
            "BFGS:  170 01:33:27   -17792.328944        0.0439\n",
            "BFGS:  171 01:33:27   -17792.329278        0.0355\n",
            "BFGS:  172 01:33:27   -17792.329521        0.0376\n",
            "BFGS:  173 01:33:27   -17792.329719        0.0323\n",
            "BFGS:  174 01:33:27   -17792.329906        0.0255\n",
            "BFGS:  175 01:33:27   -17792.330101        0.0274\n",
            "BFGS:  176 01:33:27   -17792.330304        0.0273\n",
            "BFGS:  177 01:33:28   -17792.330487        0.0260\n",
            "BFGS:  178 01:33:28   -17792.330633        0.0292\n",
            "BFGS:  179 01:33:28   -17792.330748        0.0186\n",
            "BFGS:  180 01:33:28   -17792.330819        0.0138\n",
            "BFGS:  181 01:33:28   -17792.330859        0.0097\n",
            "BFGS:  182 01:33:28   -17792.330873        0.0076\n",
            "BFGS:  183 01:33:29   -17792.330887        0.0057\n",
            "BFGS:  184 01:33:29   -17792.330898        0.0044\n",
            "BFGS:  185 01:33:29   -17792.330901        0.0033\n",
            "BFGS:  186 01:33:29   -17792.330900        0.0028\n",
            "BFGS:  187 01:33:29   -17792.330908        0.0031\n",
            "BFGS:  188 01:33:29   -17792.330907        0.0027\n",
            "BFGS:  189 01:33:29   -17792.330909        0.0028\n",
            "BFGS:  190 01:33:30   -17792.330911        0.0022\n",
            "BFGS:  191 01:33:30   -17792.330911        0.0020\n",
            "BFGS:  192 01:33:30   -17792.330913        0.0017\n",
            "BFGS:  193 01:33:30   -17792.330915        0.0013\n",
            "BFGS:  194 01:33:30   -17792.330909        0.0019\n",
            "BFGS:  195 01:33:30   -17792.330917        0.0019\n",
            "BFGS:  196 01:33:30   -17792.330912        0.0014\n",
            "BFGS:  197 01:33:31   -17792.330914        0.0011\n",
            "BFGS:  198 01:33:31   -17792.330918        0.0010\n",
            "BFGS:  199 01:33:31   -17792.330915        0.0012\n",
            "BFGS:  200 01:33:31   -17792.330915        0.0012\n",
            "BFGS:  201 01:33:31   -17792.330921        0.0013\n",
            "BFGS:  202 01:33:31   -17792.330915        0.0012\n",
            "BFGS:  203 01:33:31   -17792.330917        0.0010\n",
            "BFGS:  204 01:33:32   -17792.330914        0.0011\n",
            "BFGS:  205 01:33:32   -17792.330919        0.0013\n",
            "BFGS:  206 01:33:32   -17792.330914        0.0012\n",
            "BFGS:  207 01:33:32   -17792.330916        0.0011\n",
            "BFGS:  208 01:33:32   -17792.330916        0.0011\n",
            "BFGS:  209 01:33:32   -17792.330917        0.0008\n",
            "BFGS:  210 01:33:32   -17792.330918        0.0008\n",
            "BFGS:  211 01:33:33   -17792.330915        0.0008\n",
            "BFGS:  212 01:33:33   -17792.330920        0.0006\n",
            "BFGS:  213 01:33:33   -17792.330919        0.0004\n",
            "BFGS:  214 01:33:33   -17792.330916        0.0002\n",
            "BFGS:  215 01:33:33   -17792.330917        0.0002\n",
            "BFGS:  216 01:33:33   -17792.330921        0.0001\n",
            "BFGS:  217 01:33:33   -17792.330924        0.0001\n",
            "BFGS:  218 01:33:34   -17792.330921        0.0001\n",
            "BFGS:  219 01:33:34   -17792.330917        0.0001\n",
            "Begin minimizing 60.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 01:33:34   -17792.012157        0.8331\n",
            "BFGS:    1 01:33:34   -17792.026446        1.0132\n",
            "BFGS:    2 01:33:34   -17792.043544        0.2510\n",
            "BFGS:    3 01:33:34   -17792.052497        0.2584\n",
            "BFGS:    4 01:33:34   -17792.058698        0.4245\n",
            "BFGS:    5 01:33:34   -17792.062724        0.2133\n",
            "BFGS:    6 01:33:35   -17792.066414        0.1670\n",
            "BFGS:    7 01:33:35   -17792.068788        0.1797\n",
            "BFGS:    8 01:33:35   -17792.070659        0.1064\n",
            "BFGS:    9 01:33:35   -17792.072339        0.0863\n",
            "BFGS:   10 01:33:35   -17792.074003        0.1235\n",
            "BFGS:   11 01:33:35   -17792.075633        0.1205\n",
            "BFGS:   12 01:33:36   -17792.077590        0.1044\n",
            "BFGS:   13 01:33:36   -17792.079914        0.1105\n",
            "BFGS:   14 01:33:36   -17792.082283        0.1381\n",
            "BFGS:   15 01:33:36   -17792.084298        0.1254\n",
            "BFGS:   16 01:33:36   -17792.086058        0.0915\n",
            "BFGS:   17 01:33:36   -17792.087840        0.0806\n",
            "BFGS:   18 01:33:36   -17792.089419        0.1000\n",
            "BFGS:   19 01:33:36   -17792.090559        0.0911\n",
            "BFGS:   20 01:33:37   -17792.091520        0.0718\n",
            "BFGS:   21 01:33:37   -17792.092587        0.1040\n",
            "BFGS:   22 01:33:37   -17792.093808        0.1018\n",
            "BFGS:   23 01:33:37   -17792.095008        0.0666\n",
            "BFGS:   24 01:33:37   -17792.095978        0.0508\n",
            "BFGS:   25 01:33:37   -17792.096844        0.0623\n",
            "BFGS:   26 01:33:38   -17792.097946        0.0791\n",
            "BFGS:   27 01:33:38   -17792.099374        0.0882\n",
            "BFGS:   28 01:33:38   -17792.101063        0.0867\n",
            "BFGS:   29 01:33:38   -17792.102781        0.0953\n",
            "BFGS:   30 01:33:38   -17792.104212        0.0764\n",
            "BFGS:   31 01:33:38   -17792.105309        0.0778\n",
            "BFGS:   32 01:33:38   -17792.106280        0.0726\n",
            "BFGS:   33 01:33:39   -17792.107365        0.0760\n",
            "BFGS:   34 01:33:39   -17792.108533        0.0776\n",
            "BFGS:   35 01:33:39   -17792.109449        0.0558\n",
            "BFGS:   36 01:33:39   -17792.110073        0.0462\n",
            "BFGS:   37 01:33:39   -17792.110604        0.0492\n",
            "BFGS:   38 01:33:39   -17792.111233        0.0578\n",
            "BFGS:   39 01:33:39   -17792.111931        0.0592\n",
            "BFGS:   40 01:33:40   -17792.112534        0.0498\n",
            "BFGS:   41 01:33:40   -17792.113027        0.0447\n",
            "BFGS:   42 01:33:40   -17792.113529        0.0497\n",
            "BFGS:   43 01:33:40   -17792.114151        0.0603\n",
            "BFGS:   44 01:33:40   -17792.114890        0.0919\n",
            "BFGS:   45 01:33:40   -17792.115689        0.0974\n",
            "BFGS:   46 01:33:40   -17792.116502        0.0701\n",
            "BFGS:   47 01:33:40   -17792.117334        0.0592\n",
            "BFGS:   48 01:33:41   -17792.118161        0.0652\n",
            "BFGS:   49 01:33:41   -17792.118990        0.0713\n",
            "BFGS:   50 01:33:41   -17792.119878        0.0759\n",
            "BFGS:   51 01:33:41   -17792.120948        0.0690\n",
            "BFGS:   52 01:33:41   -17792.122278        0.0839\n",
            "BFGS:   53 01:33:41   -17792.123836        0.0934\n",
            "BFGS:   54 01:33:41   -17792.125465        0.0890\n",
            "BFGS:   55 01:33:42   -17792.127014        0.0821\n",
            "BFGS:   56 01:33:42   -17792.128288        0.0763\n",
            "BFGS:   57 01:33:42   -17792.129302        0.0828\n",
            "BFGS:   58 01:33:42   -17792.130151        0.0750\n",
            "BFGS:   59 01:33:42   -17792.130997        0.0569\n",
            "BFGS:   60 01:33:42   -17792.131976        0.0708\n",
            "BFGS:   61 01:33:42   -17792.132868        0.0892\n",
            "BFGS:   62 01:33:43   -17792.133942        0.0802\n",
            "BFGS:   63 01:33:43   -17792.135002        0.0650\n",
            "BFGS:   64 01:33:43   -17792.136170        0.0771\n",
            "BFGS:   65 01:33:43   -17792.137548        0.0915\n",
            "BFGS:   66 01:33:43   -17792.139107        0.1085\n",
            "BFGS:   67 01:33:43   -17792.140851        0.1074\n",
            "BFGS:   68 01:33:43   -17792.142513        0.0910\n",
            "BFGS:   69 01:33:44   -17792.143993        0.0705\n",
            "BFGS:   70 01:33:44   -17792.144791        0.0571\n",
            "BFGS:   71 01:33:44   -17792.145506        0.0571\n",
            "BFGS:   72 01:33:44   -17792.146137        0.0647\n",
            "BFGS:   73 01:33:44   -17792.146908        0.0722\n",
            "BFGS:   74 01:33:44   -17792.147820        0.0620\n",
            "BFGS:   75 01:33:45   -17792.148703        0.0565\n",
            "BFGS:   76 01:33:45   -17792.149303        0.0610\n",
            "BFGS:   77 01:33:45   -17792.149822        0.0438\n",
            "BFGS:   78 01:33:45   -17792.150296        0.0458\n",
            "BFGS:   79 01:33:45   -17792.150804        0.0536\n",
            "BFGS:   80 01:33:45   -17792.151231        0.0428\n",
            "BFGS:   81 01:33:45   -17792.151609        0.0307\n",
            "BFGS:   82 01:33:45   -17792.151846        0.0250\n",
            "BFGS:   83 01:33:46   -17792.152018        0.0242\n",
            "BFGS:   84 01:33:46   -17792.152140        0.0220\n",
            "BFGS:   85 01:33:46   -17792.152261        0.0222\n",
            "BFGS:   86 01:33:46   -17792.152375        0.0208\n",
            "BFGS:   87 01:33:46   -17792.152487        0.0232\n",
            "BFGS:   88 01:33:46   -17792.152593        0.0208\n",
            "BFGS:   89 01:33:46   -17792.152679        0.0161\n",
            "BFGS:   90 01:33:46   -17792.152745        0.0199\n",
            "BFGS:   91 01:33:46   -17792.152808        0.0190\n",
            "BFGS:   92 01:33:46   -17792.152863        0.0197\n",
            "BFGS:   93 01:33:47   -17792.152921        0.0180\n",
            "BFGS:   94 01:33:47   -17792.152979        0.0142\n",
            "BFGS:   95 01:33:47   -17792.153028        0.0107\n",
            "BFGS:   96 01:33:47   -17792.153049        0.0090\n",
            "BFGS:   97 01:33:47   -17792.153080        0.0099\n",
            "BFGS:   98 01:33:47   -17792.153097        0.0079\n",
            "BFGS:   99 01:33:47   -17792.153113        0.0067\n",
            "BFGS:  100 01:33:47   -17792.153120        0.0058\n",
            "BFGS:  101 01:33:47   -17792.153131        0.0046\n",
            "BFGS:  102 01:33:47   -17792.153132        0.0045\n",
            "BFGS:  103 01:33:47   -17792.153138        0.0049\n",
            "BFGS:  104 01:33:47   -17792.153144        0.0050\n",
            "BFGS:  105 01:33:47   -17792.153144        0.0057\n",
            "BFGS:  106 01:33:47   -17792.153153        0.0065\n",
            "BFGS:  107 01:33:47   -17792.153161        0.0055\n",
            "BFGS:  108 01:33:48   -17792.153170        0.0056\n",
            "BFGS:  109 01:33:48   -17792.153176        0.0057\n",
            "BFGS:  110 01:33:48   -17792.153186        0.0060\n",
            "BFGS:  111 01:33:48   -17792.153194        0.0077\n",
            "BFGS:  112 01:33:48   -17792.153206        0.0066\n",
            "BFGS:  113 01:33:48   -17792.153215        0.0067\n",
            "BFGS:  114 01:33:48   -17792.153229        0.0062\n",
            "BFGS:  115 01:33:48   -17792.153236        0.0050\n",
            "BFGS:  116 01:33:48   -17792.153251        0.0061\n",
            "BFGS:  117 01:33:48   -17792.153254        0.0060\n",
            "BFGS:  118 01:33:48   -17792.153261        0.0059\n",
            "BFGS:  119 01:33:48   -17792.153268        0.0066\n",
            "BFGS:  120 01:33:48   -17792.153281        0.0068\n",
            "BFGS:  121 01:33:48   -17792.153291        0.0055\n",
            "BFGS:  122 01:33:49   -17792.153294        0.0046\n",
            "BFGS:  123 01:33:49   -17792.153297        0.0041\n",
            "BFGS:  124 01:33:49   -17792.153299        0.0038\n",
            "BFGS:  125 01:33:49   -17792.153308        0.0041\n",
            "BFGS:  126 01:33:49   -17792.153307        0.0041\n",
            "BFGS:  127 01:33:49   -17792.153314        0.0043\n",
            "BFGS:  128 01:33:49   -17792.153318        0.0042\n",
            "BFGS:  129 01:33:49   -17792.153320        0.0057\n",
            "BFGS:  130 01:33:49   -17792.153328        0.0062\n",
            "BFGS:  131 01:33:49   -17792.153339        0.0066\n",
            "BFGS:  132 01:33:49   -17792.153357        0.0086\n",
            "BFGS:  133 01:33:49   -17792.153384        0.0106\n",
            "BFGS:  134 01:33:49   -17792.153416        0.0097\n",
            "BFGS:  135 01:33:49   -17792.153434        0.0082\n",
            "BFGS:  136 01:33:49   -17792.153447        0.0067\n",
            "BFGS:  137 01:33:50   -17792.153457        0.0074\n",
            "BFGS:  138 01:33:50   -17792.153469        0.0071\n",
            "BFGS:  139 01:33:50   -17792.153483        0.0066\n",
            "BFGS:  140 01:33:50   -17792.153496        0.0055\n",
            "BFGS:  141 01:33:50   -17792.153504        0.0056\n",
            "BFGS:  142 01:33:50   -17792.153508        0.0065\n",
            "BFGS:  143 01:33:50   -17792.153520        0.0068\n",
            "BFGS:  144 01:33:50   -17792.153532        0.0076\n",
            "BFGS:  145 01:33:50   -17792.153544        0.0069\n",
            "BFGS:  146 01:33:50   -17792.153551        0.0058\n",
            "BFGS:  147 01:33:50   -17792.153555        0.0037\n",
            "BFGS:  148 01:33:50   -17792.153559        0.0036\n",
            "BFGS:  149 01:33:50   -17792.153562        0.0029\n",
            "BFGS:  150 01:33:50   -17792.153559        0.0034\n",
            "BFGS:  151 01:33:50   -17792.153565        0.0026\n",
            "BFGS:  152 01:33:51   -17792.153569        0.0014\n",
            "BFGS:  153 01:33:51   -17792.153568        0.0012\n",
            "BFGS:  154 01:33:51   -17792.153565        0.0011\n",
            "BFGS:  155 01:33:51   -17792.153566        0.0011\n",
            "BFGS:  156 01:33:51   -17792.153564        0.0009\n",
            "BFGS:  157 01:33:51   -17792.153563        0.0007\n",
            "BFGS:  158 01:33:51   -17792.153565        0.0006\n",
            "BFGS:  159 01:33:51   -17792.153566        0.0005\n",
            "BFGS:  160 01:33:51   -17792.153565        0.0005\n",
            "BFGS:  161 01:33:51   -17792.153565        0.0004\n",
            "BFGS:  162 01:33:51   -17792.153565        0.0004\n",
            "BFGS:  163 01:33:51   -17792.153568        0.0004\n",
            "BFGS:  164 01:33:51   -17792.153565        0.0003\n",
            "BFGS:  165 01:33:52   -17792.153566        0.0002\n",
            "BFGS:  166 01:33:52   -17792.153565        0.0002\n",
            "BFGS:  167 01:33:52   -17792.153564        0.0002\n",
            "BFGS:  168 01:33:52   -17792.153564        0.0001\n",
            "BFGS:  169 01:33:52   -17792.153564        0.0002\n",
            "BFGS:  170 01:33:52   -17792.153567        0.0002\n",
            "BFGS:  171 01:33:52   -17792.153565        0.0001\n",
            "Begin minimizing 90.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 01:33:52   -17791.859062        1.1739\n",
            "BFGS:    1 01:33:52   -17791.870433        1.3441\n",
            "BFGS:    2 01:33:52   -17791.896367        0.2638\n",
            "BFGS:    3 01:33:52   -17791.905140        0.2670\n",
            "BFGS:    4 01:33:52   -17791.914669        0.5523\n",
            "BFGS:    5 01:33:52   -17791.920285        0.3279\n",
            "BFGS:    6 01:33:52   -17791.926445        0.2389\n",
            "BFGS:    7 01:33:53   -17791.931473        0.2775\n",
            "BFGS:    8 01:33:53   -17791.935041        0.2008\n",
            "BFGS:    9 01:33:53   -17791.938700        0.1376\n",
            "BFGS:   10 01:33:53   -17791.942420        0.1835\n",
            "BFGS:   11 01:33:53   -17791.945933        0.1725\n",
            "BFGS:   12 01:33:53   -17791.949650        0.1428\n",
            "BFGS:   13 01:33:53   -17791.953297        0.1506\n",
            "BFGS:   14 01:33:53   -17791.956532        0.1443\n",
            "BFGS:   15 01:33:53   -17791.958911        0.1185\n",
            "BFGS:   16 01:33:53   -17791.960705        0.0921\n",
            "BFGS:   17 01:33:53   -17791.962553        0.0899\n",
            "BFGS:   18 01:33:53   -17791.964391        0.1132\n",
            "BFGS:   19 01:33:53   -17791.965885        0.1063\n",
            "BFGS:   20 01:33:54   -17791.967142        0.0776\n",
            "BFGS:   21 01:33:54   -17791.968496        0.1176\n",
            "BFGS:   22 01:33:54   -17791.970168        0.1391\n",
            "BFGS:   23 01:33:54   -17791.972001        0.1055\n",
            "BFGS:   24 01:33:54   -17791.973605        0.0791\n",
            "BFGS:   25 01:33:54   -17791.974952        0.0879\n",
            "BFGS:   26 01:33:54   -17791.976363        0.0915\n",
            "BFGS:   27 01:33:54   -17791.977847        0.0840\n",
            "BFGS:   28 01:33:54   -17791.979220        0.0702\n",
            "BFGS:   29 01:33:54   -17791.980333        0.0667\n",
            "BFGS:   30 01:33:54   -17791.981216        0.0706\n",
            "BFGS:   31 01:33:54   -17791.981959        0.0770\n",
            "BFGS:   32 01:33:54   -17791.982659        0.0509\n",
            "BFGS:   33 01:33:54   -17791.983366        0.0589\n",
            "BFGS:   34 01:33:55   -17791.984017        0.0592\n",
            "BFGS:   35 01:33:55   -17791.984525        0.0546\n",
            "BFGS:   36 01:33:55   -17791.984908        0.0411\n",
            "BFGS:   37 01:33:55   -17791.985290        0.0516\n",
            "BFGS:   38 01:33:55   -17791.985700        0.0615\n",
            "BFGS:   39 01:33:55   -17791.986074        0.0403\n",
            "BFGS:   40 01:33:55   -17791.986352        0.0346\n",
            "BFGS:   41 01:33:55   -17791.986572        0.0345\n",
            "BFGS:   42 01:33:55   -17791.986791        0.0460\n",
            "BFGS:   43 01:33:55   -17791.987038        0.0432\n",
            "BFGS:   44 01:33:55   -17791.987323        0.0442\n",
            "BFGS:   45 01:33:55   -17791.987691        0.0506\n",
            "BFGS:   46 01:33:55   -17791.988209        0.0538\n",
            "BFGS:   47 01:33:55   -17791.988936        0.0618\n",
            "BFGS:   48 01:33:56   -17791.989777        0.0607\n",
            "BFGS:   49 01:33:56   -17791.990591        0.0581\n",
            "BFGS:   50 01:33:56   -17791.991385        0.0656\n",
            "BFGS:   51 01:33:56   -17791.992350        0.0905\n",
            "BFGS:   52 01:33:56   -17791.993584        0.0940\n",
            "BFGS:   53 01:33:56   -17791.994930        0.0747\n",
            "BFGS:   54 01:33:56   -17791.996059        0.0563\n",
            "BFGS:   55 01:33:56   -17791.996855        0.0612\n",
            "BFGS:   56 01:33:56   -17791.997435        0.0602\n",
            "BFGS:   57 01:33:56   -17791.997953        0.0458\n",
            "BFGS:   58 01:33:56   -17791.998533        0.0419\n",
            "BFGS:   59 01:33:56   -17791.999168        0.0662\n",
            "BFGS:   60 01:33:57   -17791.999848        0.0581\n",
            "BFGS:   61 01:33:57   -17792.000568        0.0818\n",
            "BFGS:   62 01:33:57   -17792.001420        0.0583\n",
            "BFGS:   63 01:33:57   -17792.002339        0.0649\n",
            "BFGS:   64 01:33:57   -17792.003136        0.0673\n",
            "BFGS:   65 01:33:57   -17792.003810        0.0765\n",
            "BFGS:   66 01:33:57   -17792.004459        0.0579\n",
            "BFGS:   67 01:33:58   -17792.005031        0.0583\n",
            "BFGS:   68 01:33:58   -17792.005480        0.0621\n",
            "BFGS:   69 01:33:58   -17792.005748        0.0521\n",
            "BFGS:   70 01:33:58   -17792.005947        0.0272\n",
            "BFGS:   71 01:33:58   -17792.006134        0.0292\n",
            "BFGS:   72 01:33:58   -17792.006343        0.0506\n",
            "BFGS:   73 01:33:58   -17792.006520        0.0493\n",
            "BFGS:   74 01:33:59   -17792.006695        0.0312\n",
            "BFGS:   75 01:33:59   -17792.006898        0.0316\n",
            "BFGS:   76 01:33:59   -17792.007154        0.0352\n",
            "BFGS:   77 01:33:59   -17792.007430        0.0472\n",
            "BFGS:   78 01:33:59   -17792.007695        0.0383\n",
            "BFGS:   79 01:33:59   -17792.007930        0.0291\n",
            "BFGS:   80 01:33:59   -17792.008163        0.0339\n",
            "BFGS:   81 01:33:59   -17792.008389        0.0388\n",
            "BFGS:   82 01:34:00   -17792.008592        0.0383\n",
            "BFGS:   83 01:34:00   -17792.008786        0.0380\n",
            "BFGS:   84 01:34:00   -17792.009010        0.0356\n",
            "BFGS:   85 01:34:00   -17792.009301        0.0509\n",
            "BFGS:   86 01:34:00   -17792.009527        0.0454\n",
            "BFGS:   87 01:34:00   -17792.009720        0.0274\n",
            "BFGS:   88 01:34:00   -17792.009868        0.0222\n",
            "BFGS:   89 01:34:01   -17792.009992        0.0264\n",
            "BFGS:   90 01:34:01   -17792.010091        0.0275\n",
            "BFGS:   91 01:34:01   -17792.010164        0.0177\n",
            "BFGS:   92 01:34:01   -17792.010237        0.0179\n",
            "BFGS:   93 01:34:01   -17792.010299        0.0253\n",
            "BFGS:   94 01:34:01   -17792.010371        0.0231\n",
            "BFGS:   95 01:34:01   -17792.010422        0.0162\n",
            "BFGS:   96 01:34:02   -17792.010483        0.0172\n",
            "BFGS:   97 01:34:02   -17792.010548        0.0213\n",
            "BFGS:   98 01:34:02   -17792.010625        0.0310\n",
            "BFGS:   99 01:34:02   -17792.010699        0.0246\n",
            "BFGS:  100 01:34:02   -17792.010763        0.0152\n",
            "BFGS:  101 01:34:02   -17792.010812        0.0166\n",
            "BFGS:  102 01:34:02   -17792.010885        0.0247\n",
            "BFGS:  103 01:34:02   -17792.010977        0.0292\n",
            "BFGS:  104 01:34:03   -17792.011076        0.0238\n",
            "BFGS:  105 01:34:03   -17792.011207        0.0242\n",
            "BFGS:  106 01:34:03   -17792.011395        0.0346\n",
            "BFGS:  107 01:34:03   -17792.011646        0.0511\n",
            "BFGS:  108 01:34:03   -17792.011901        0.0511\n",
            "BFGS:  109 01:34:03   -17792.012090        0.0286\n",
            "BFGS:  110 01:34:03   -17792.012211        0.0429\n",
            "BFGS:  111 01:34:04   -17792.012343        0.0323\n",
            "BFGS:  112 01:34:04   -17792.012557        0.0465\n",
            "BFGS:  113 01:34:04   -17792.012886        0.0511\n",
            "BFGS:  114 01:34:04   -17792.013148        0.0337\n",
            "BFGS:  115 01:34:04   -17792.013395        0.0309\n",
            "BFGS:  116 01:34:04   -17792.013574        0.0295\n",
            "BFGS:  117 01:34:04   -17792.013711        0.0295\n",
            "BFGS:  118 01:34:05   -17792.013828        0.0292\n",
            "BFGS:  119 01:34:05   -17792.013949        0.0284\n",
            "BFGS:  120 01:34:05   -17792.014094        0.0286\n",
            "BFGS:  121 01:34:05   -17792.014238        0.0314\n",
            "BFGS:  122 01:34:05   -17792.014352        0.0315\n",
            "BFGS:  123 01:34:05   -17792.014428        0.0164\n",
            "BFGS:  124 01:34:05   -17792.014487        0.0162\n",
            "BFGS:  125 01:34:06   -17792.014571        0.0275\n",
            "BFGS:  126 01:34:06   -17792.014690        0.0284\n",
            "BFGS:  127 01:34:06   -17792.014824        0.0313\n",
            "BFGS:  128 01:34:06   -17792.014950        0.0224\n",
            "BFGS:  129 01:34:06   -17792.015055        0.0184\n",
            "BFGS:  130 01:34:06   -17792.015121        0.0198\n",
            "BFGS:  131 01:34:06   -17792.015168        0.0113\n",
            "BFGS:  132 01:34:07   -17792.015198        0.0085\n",
            "BFGS:  133 01:34:07   -17792.015214        0.0086\n",
            "BFGS:  134 01:34:07   -17792.015228        0.0090\n",
            "BFGS:  135 01:34:07   -17792.015238        0.0068\n",
            "BFGS:  136 01:34:07   -17792.015248        0.0037\n",
            "BFGS:  137 01:34:07   -17792.015251        0.0031\n",
            "BFGS:  138 01:34:07   -17792.015247        0.0033\n",
            "BFGS:  139 01:34:07   -17792.015252        0.0030\n",
            "BFGS:  140 01:34:08   -17792.015257        0.0028\n",
            "BFGS:  141 01:34:08   -17792.015258        0.0026\n",
            "BFGS:  142 01:34:08   -17792.015260        0.0020\n",
            "BFGS:  143 01:34:08   -17792.015261        0.0019\n",
            "BFGS:  144 01:34:08   -17792.015263        0.0025\n",
            "BFGS:  145 01:34:08   -17792.015263        0.0031\n",
            "BFGS:  146 01:34:08   -17792.015265        0.0033\n",
            "BFGS:  147 01:34:09   -17792.015268        0.0033\n",
            "BFGS:  148 01:34:09   -17792.015275        0.0038\n",
            "BFGS:  149 01:34:09   -17792.015278        0.0036\n",
            "BFGS:  150 01:34:09   -17792.015278        0.0038\n",
            "BFGS:  151 01:34:09   -17792.015286        0.0035\n",
            "BFGS:  152 01:34:09   -17792.015293        0.0036\n",
            "BFGS:  153 01:34:09   -17792.015297        0.0031\n",
            "BFGS:  154 01:34:09   -17792.015295        0.0025\n",
            "BFGS:  155 01:34:10   -17792.015301        0.0028\n",
            "BFGS:  156 01:34:10   -17792.015300        0.0030\n",
            "BFGS:  157 01:34:10   -17792.015304        0.0029\n",
            "BFGS:  158 01:34:10   -17792.015306        0.0028\n",
            "BFGS:  159 01:34:10   -17792.015307        0.0030\n",
            "BFGS:  160 01:34:10   -17792.015309        0.0030\n",
            "BFGS:  161 01:34:10   -17792.015312        0.0030\n",
            "BFGS:  162 01:34:10   -17792.015314        0.0039\n",
            "BFGS:  163 01:34:10   -17792.015315        0.0032\n",
            "BFGS:  164 01:34:10   -17792.015322        0.0026\n",
            "BFGS:  165 01:34:10   -17792.015320        0.0022\n",
            "BFGS:  166 01:34:10   -17792.015321        0.0019\n",
            "BFGS:  167 01:34:10   -17792.015321        0.0015\n",
            "BFGS:  168 01:34:10   -17792.015327        0.0018\n",
            "BFGS:  169 01:34:11   -17792.015323        0.0022\n",
            "BFGS:  170 01:34:11   -17792.015325        0.0025\n",
            "BFGS:  171 01:34:11   -17792.015325        0.0022\n",
            "BFGS:  172 01:34:11   -17792.015329        0.0018\n",
            "BFGS:  173 01:34:11   -17792.015330        0.0018\n",
            "BFGS:  174 01:34:11   -17792.015331        0.0019\n",
            "BFGS:  175 01:34:11   -17792.015331        0.0020\n",
            "BFGS:  176 01:34:11   -17792.015331        0.0019\n",
            "BFGS:  177 01:34:11   -17792.015332        0.0016\n",
            "BFGS:  178 01:34:11   -17792.015336        0.0019\n",
            "BFGS:  179 01:34:11   -17792.015332        0.0021\n",
            "BFGS:  180 01:34:11   -17792.015337        0.0025\n",
            "BFGS:  181 01:34:12   -17792.015338        0.0022\n",
            "BFGS:  182 01:34:12   -17792.015336        0.0030\n",
            "BFGS:  183 01:34:12   -17792.015339        0.0035\n",
            "BFGS:  184 01:34:12   -17792.015346        0.0039\n",
            "BFGS:  185 01:34:12   -17792.015347        0.0048\n",
            "BFGS:  186 01:34:12   -17792.015350        0.0042\n",
            "BFGS:  187 01:34:12   -17792.015359        0.0042\n",
            "BFGS:  188 01:34:12   -17792.015364        0.0045\n",
            "BFGS:  189 01:34:13   -17792.015366        0.0042\n",
            "BFGS:  190 01:34:13   -17792.015368        0.0042\n",
            "BFGS:  191 01:34:13   -17792.015374        0.0035\n",
            "BFGS:  192 01:34:13   -17792.015373        0.0032\n",
            "BFGS:  193 01:34:13   -17792.015379        0.0030\n",
            "BFGS:  194 01:34:13   -17792.015378        0.0027\n",
            "BFGS:  195 01:34:13   -17792.015384        0.0028\n",
            "BFGS:  196 01:34:13   -17792.015385        0.0025\n",
            "BFGS:  197 01:34:13   -17792.015386        0.0016\n",
            "BFGS:  198 01:34:13   -17792.015387        0.0007\n",
            "BFGS:  199 01:34:14   -17792.015385        0.0005\n",
            "BFGS:  200 01:34:14   -17792.015385        0.0004\n",
            "BFGS:  201 01:34:14   -17792.015384        0.0003\n",
            "BFGS:  202 01:34:14   -17792.015383        0.0002\n",
            "BFGS:  203 01:34:14   -17792.015387        0.0002\n",
            "BFGS:  204 01:34:14   -17792.015385        0.0001\n",
            "Begin minimizing 120.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 01:34:14   -17792.034296        1.0450\n",
            "BFGS:    1 01:34:14   -17792.045033        1.1792\n",
            "BFGS:    2 01:34:14   -17792.063186        0.2120\n",
            "BFGS:    3 01:34:15   -17792.069126        0.2035\n",
            "BFGS:    4 01:34:15   -17792.074644        0.3760\n",
            "BFGS:    5 01:34:15   -17792.077815        0.2109\n",
            "BFGS:    6 01:34:15   -17792.080707        0.1697\n",
            "BFGS:    7 01:34:15   -17792.082251        0.1410\n",
            "BFGS:    8 01:34:15   -17792.083176        0.0770\n",
            "BFGS:    9 01:34:15   -17792.083977        0.0667\n",
            "BFGS:   10 01:34:15   -17792.084815        0.0909\n",
            "BFGS:   11 01:34:16   -17792.085569        0.0672\n",
            "BFGS:   12 01:34:16   -17792.086490        0.0697\n",
            "BFGS:   13 01:34:16   -17792.087544        0.0722\n",
            "BFGS:   14 01:34:16   -17792.088439        0.0762\n",
            "BFGS:   15 01:34:16   -17792.088997        0.0555\n",
            "BFGS:   16 01:34:16   -17792.089395        0.0441\n",
            "BFGS:   17 01:34:16   -17792.089877        0.0664\n",
            "BFGS:   18 01:34:17   -17792.090454        0.0655\n",
            "BFGS:   19 01:34:17   -17792.090960        0.0596\n",
            "BFGS:   20 01:34:17   -17792.091430        0.0480\n",
            "BFGS:   21 01:34:17   -17792.091984        0.0846\n",
            "BFGS:   22 01:34:17   -17792.092688        0.1099\n",
            "BFGS:   23 01:34:17   -17792.093470        0.0905\n",
            "BFGS:   24 01:34:17   -17792.094206        0.0489\n",
            "BFGS:   25 01:34:17   -17792.094913        0.0569\n",
            "BFGS:   26 01:34:18   -17792.095752        0.0937\n",
            "BFGS:   27 01:34:18   -17792.096795        0.1022\n",
            "BFGS:   28 01:34:18   -17792.097955        0.0925\n",
            "BFGS:   29 01:34:18   -17792.099130        0.0912\n",
            "BFGS:   30 01:34:18   -17792.100295        0.0760\n",
            "BFGS:   31 01:34:18   -17792.101495        0.0923\n",
            "BFGS:   32 01:34:19   -17792.102692        0.0814\n",
            "BFGS:   33 01:34:19   -17792.103874        0.0715\n",
            "BFGS:   34 01:34:19   -17792.105077        0.0780\n",
            "BFGS:   35 01:34:19   -17792.106317        0.0904\n",
            "BFGS:   36 01:34:19   -17792.107569        0.0730\n",
            "BFGS:   37 01:34:19   -17792.108864        0.0744\n",
            "BFGS:   38 01:34:19   -17792.110259        0.0730\n",
            "BFGS:   39 01:34:20   -17792.111773        0.0912\n",
            "BFGS:   40 01:34:20   -17792.113243        0.0866\n",
            "BFGS:   41 01:34:20   -17792.114572        0.0740\n",
            "BFGS:   42 01:34:20   -17792.115791        0.0651\n",
            "BFGS:   43 01:34:20   -17792.116900        0.0862\n",
            "BFGS:   44 01:34:20   -17792.117874        0.0674\n",
            "BFGS:   45 01:34:20   -17792.118734        0.0884\n",
            "BFGS:   46 01:34:21   -17792.119507        0.0802\n",
            "BFGS:   47 01:34:21   -17792.120305        0.0842\n",
            "BFGS:   48 01:34:21   -17792.121123        0.0611\n",
            "BFGS:   49 01:34:21   -17792.121772        0.0467\n",
            "BFGS:   50 01:34:21   -17792.122317        0.0553\n",
            "BFGS:   51 01:34:21   -17792.123009        0.0649\n",
            "BFGS:   52 01:34:21   -17792.123811        0.0709\n",
            "BFGS:   53 01:34:22   -17792.124671        0.0738\n",
            "BFGS:   54 01:34:22   -17792.125410        0.0581\n",
            "BFGS:   55 01:34:22   -17792.125963        0.0473\n",
            "BFGS:   56 01:34:22   -17792.126418        0.0421\n",
            "BFGS:   57 01:34:22   -17792.126909        0.0609\n",
            "BFGS:   58 01:34:22   -17792.127511        0.0750\n",
            "BFGS:   59 01:34:22   -17792.128180        0.0746\n",
            "BFGS:   60 01:34:22   -17792.128844        0.0688\n",
            "BFGS:   61 01:34:23   -17792.129418        0.0450\n",
            "BFGS:   62 01:34:23   -17792.129868        0.0443\n",
            "BFGS:   63 01:34:23   -17792.130275        0.0679\n",
            "BFGS:   64 01:34:23   -17792.130814        0.0825\n",
            "BFGS:   65 01:34:23   -17792.131277        0.0601\n",
            "BFGS:   66 01:34:23   -17792.131636        0.0439\n",
            "BFGS:   67 01:34:23   -17792.131915        0.0414\n",
            "BFGS:   68 01:34:23   -17792.132179        0.0456\n",
            "BFGS:   69 01:34:24   -17792.132432        0.0390\n",
            "BFGS:   70 01:34:24   -17792.132683        0.0323\n",
            "BFGS:   71 01:34:24   -17792.132926        0.0303\n",
            "BFGS:   72 01:34:24   -17792.133150        0.0405\n",
            "BFGS:   73 01:34:24   -17792.133340        0.0386\n",
            "BFGS:   74 01:34:24   -17792.133495        0.0251\n",
            "BFGS:   75 01:34:24   -17792.133638        0.0280\n",
            "BFGS:   76 01:34:25   -17792.133772        0.0273\n",
            "BFGS:   77 01:34:25   -17792.133894        0.0261\n",
            "BFGS:   78 01:34:25   -17792.133995        0.0203\n",
            "BFGS:   79 01:34:25   -17792.134090        0.0213\n",
            "BFGS:   80 01:34:25   -17792.134170        0.0167\n",
            "BFGS:   81 01:34:25   -17792.134248        0.0147\n",
            "BFGS:   82 01:34:25   -17792.134293        0.0131\n",
            "BFGS:   83 01:34:25   -17792.134348        0.0145\n",
            "BFGS:   84 01:34:26   -17792.134395        0.0174\n",
            "BFGS:   85 01:34:26   -17792.134431        0.0150\n",
            "BFGS:   86 01:34:26   -17792.134469        0.0117\n",
            "BFGS:   87 01:34:26   -17792.134519        0.0165\n",
            "BFGS:   88 01:34:26   -17792.134587        0.0202\n",
            "BFGS:   89 01:34:26   -17792.134682        0.0254\n",
            "BFGS:   90 01:34:26   -17792.134776        0.0227\n",
            "BFGS:   91 01:34:27   -17792.134864        0.0179\n",
            "BFGS:   92 01:34:27   -17792.134967        0.0275\n",
            "BFGS:   93 01:34:27   -17792.135107        0.0339\n",
            "BFGS:   94 01:34:27   -17792.135293        0.0307\n",
            "BFGS:   95 01:34:27   -17792.135489        0.0257\n",
            "BFGS:   96 01:34:27   -17792.135663        0.0238\n",
            "BFGS:   97 01:34:27   -17792.135811        0.0259\n",
            "BFGS:   98 01:34:27   -17792.135950        0.0298\n",
            "BFGS:   99 01:34:28   -17792.136119        0.0276\n",
            "BFGS:  100 01:34:28   -17792.136333        0.0250\n",
            "BFGS:  101 01:34:28   -17792.136576        0.0277\n",
            "BFGS:  102 01:34:28   -17792.136803        0.0304\n",
            "BFGS:  103 01:34:28   -17792.136995        0.0267\n",
            "BFGS:  104 01:34:28   -17792.137158        0.0223\n",
            "BFGS:  105 01:34:28   -17792.137314        0.0273\n",
            "BFGS:  106 01:34:29   -17792.137456        0.0230\n",
            "BFGS:  107 01:34:29   -17792.137565        0.0177\n",
            "BFGS:  108 01:34:29   -17792.137634        0.0143\n",
            "BFGS:  109 01:34:29   -17792.137673        0.0141\n",
            "BFGS:  110 01:34:29   -17792.137716        0.0166\n",
            "BFGS:  111 01:34:29   -17792.137761        0.0166\n",
            "BFGS:  112 01:34:29   -17792.137824        0.0181\n",
            "BFGS:  113 01:34:30   -17792.137872        0.0185\n",
            "BFGS:  114 01:34:30   -17792.137934        0.0179\n",
            "BFGS:  115 01:34:30   -17792.137996        0.0175\n",
            "BFGS:  116 01:34:30   -17792.138063        0.0177\n",
            "BFGS:  117 01:34:30   -17792.138150        0.0196\n",
            "BFGS:  118 01:34:31   -17792.138276        0.0233\n",
            "BFGS:  119 01:34:31   -17792.138456        0.0330\n",
            "BFGS:  120 01:34:31   -17792.138670        0.0355\n",
            "BFGS:  121 01:34:31   -17792.138837        0.0259\n",
            "BFGS:  122 01:34:31   -17792.138949        0.0204\n",
            "BFGS:  123 01:34:32   -17792.139060        0.0198\n",
            "BFGS:  124 01:34:32   -17792.139195        0.0260\n",
            "BFGS:  125 01:34:32   -17792.139341        0.0330\n",
            "BFGS:  126 01:34:32   -17792.139454        0.0254\n",
            "BFGS:  127 01:34:33   -17792.139523        0.0155\n",
            "BFGS:  128 01:34:33   -17792.139562        0.0136\n",
            "BFGS:  129 01:34:33   -17792.139599        0.0131\n",
            "BFGS:  130 01:34:33   -17792.139637        0.0165\n",
            "BFGS:  131 01:34:33   -17792.139674        0.0134\n",
            "BFGS:  132 01:34:33   -17792.139713        0.0123\n",
            "BFGS:  133 01:34:33   -17792.139742        0.0108\n",
            "BFGS:  134 01:34:34   -17792.139754        0.0088\n",
            "BFGS:  135 01:34:34   -17792.139770        0.0086\n",
            "BFGS:  136 01:34:34   -17792.139788        0.0089\n",
            "BFGS:  137 01:34:34   -17792.139808        0.0086\n",
            "BFGS:  138 01:34:34   -17792.139834        0.0085\n",
            "BFGS:  139 01:34:34   -17792.139853        0.0090\n",
            "BFGS:  140 01:34:34   -17792.139877        0.0081\n",
            "BFGS:  141 01:34:35   -17792.139889        0.0073\n",
            "BFGS:  142 01:34:35   -17792.139910        0.0102\n",
            "BFGS:  143 01:34:35   -17792.139929        0.0103\n",
            "BFGS:  144 01:34:35   -17792.139951        0.0092\n",
            "BFGS:  145 01:34:35   -17792.139974        0.0078\n",
            "BFGS:  146 01:34:35   -17792.139993        0.0070\n",
            "BFGS:  147 01:34:35   -17792.140005        0.0066\n",
            "BFGS:  148 01:34:36   -17792.140017        0.0071\n",
            "BFGS:  149 01:34:36   -17792.140026        0.0058\n",
            "BFGS:  150 01:34:36   -17792.140028        0.0051\n",
            "BFGS:  151 01:34:36   -17792.140038        0.0065\n",
            "BFGS:  152 01:34:36   -17792.140045        0.0060\n",
            "BFGS:  153 01:34:36   -17792.140051        0.0065\n",
            "BFGS:  154 01:34:36   -17792.140054        0.0072\n",
            "BFGS:  155 01:34:36   -17792.140066        0.0080\n",
            "BFGS:  156 01:34:36   -17792.140083        0.0118\n",
            "BFGS:  157 01:34:36   -17792.140116        0.0144\n",
            "BFGS:  158 01:34:36   -17792.140155        0.0135\n",
            "BFGS:  159 01:34:36   -17792.140207        0.0142\n",
            "BFGS:  160 01:34:36   -17792.140260        0.0156\n",
            "BFGS:  161 01:34:37   -17792.140306        0.0147\n",
            "BFGS:  162 01:34:37   -17792.140343        0.0130\n",
            "BFGS:  163 01:34:37   -17792.140373        0.0135\n",
            "BFGS:  164 01:34:37   -17792.140416        0.0146\n",
            "BFGS:  165 01:34:37   -17792.140455        0.0144\n",
            "BFGS:  166 01:34:37   -17792.140506        0.0123\n",
            "BFGS:  167 01:34:37   -17792.140546        0.0131\n",
            "BFGS:  168 01:34:37   -17792.140587        0.0128\n",
            "BFGS:  169 01:34:37   -17792.140626        0.0128\n",
            "BFGS:  170 01:34:37   -17792.140669        0.0171\n",
            "BFGS:  171 01:34:37   -17792.140717        0.0129\n",
            "BFGS:  172 01:34:37   -17792.140753        0.0079\n",
            "BFGS:  173 01:34:37   -17792.140769        0.0049\n",
            "BFGS:  174 01:34:38   -17792.140774        0.0040\n",
            "BFGS:  175 01:34:38   -17792.140775        0.0030\n",
            "BFGS:  176 01:34:38   -17792.140777        0.0023\n",
            "BFGS:  177 01:34:38   -17792.140781        0.0015\n",
            "BFGS:  178 01:34:38   -17792.140785        0.0010\n",
            "BFGS:  179 01:34:38   -17792.140784        0.0008\n",
            "BFGS:  180 01:34:38   -17792.140781        0.0006\n",
            "BFGS:  181 01:34:38   -17792.140781        0.0006\n",
            "BFGS:  182 01:34:38   -17792.140785        0.0006\n",
            "BFGS:  183 01:34:38   -17792.140779        0.0005\n",
            "BFGS:  184 01:34:38   -17792.140783        0.0004\n",
            "BFGS:  185 01:34:38   -17792.140783        0.0003\n",
            "BFGS:  186 01:34:38   -17792.140782        0.0003\n",
            "BFGS:  187 01:34:38   -17792.140783        0.0003\n",
            "BFGS:  188 01:34:39   -17792.140782        0.0002\n",
            "BFGS:  189 01:34:39   -17792.140783        0.0001\n",
            "BFGS:  190 01:34:39   -17792.140785        0.0001\n",
            "Begin minimizing 150.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 01:34:39   -17792.174177        1.1286\n",
            "BFGS:    1 01:34:39   -17792.184964        1.2091\n",
            "BFGS:    2 01:34:39   -17792.199255        0.2215\n",
            "BFGS:    3 01:34:39   -17792.203649        0.1527\n",
            "BFGS:    4 01:34:39   -17792.207890        0.2025\n",
            "BFGS:    5 01:34:39   -17792.210762        0.1563\n",
            "BFGS:    6 01:34:39   -17792.213246        0.1382\n",
            "BFGS:    7 01:34:39   -17792.215051        0.1203\n",
            "BFGS:    8 01:34:39   -17792.216139        0.0840\n",
            "BFGS:    9 01:34:39   -17792.217144        0.0770\n",
            "BFGS:   10 01:34:40   -17792.218359        0.0919\n",
            "BFGS:   11 01:34:40   -17792.219466        0.0741\n",
            "BFGS:   12 01:34:40   -17792.220715        0.0748\n",
            "BFGS:   13 01:34:40   -17792.222084        0.0745\n",
            "BFGS:   14 01:34:40   -17792.223252        0.0631\n",
            "BFGS:   15 01:34:40   -17792.224038        0.0616\n",
            "BFGS:   16 01:34:40   -17792.224682        0.0571\n",
            "BFGS:   17 01:34:40   -17792.225552        0.0757\n",
            "BFGS:   18 01:34:40   -17792.226664        0.0761\n",
            "BFGS:   19 01:34:40   -17792.227643        0.0655\n",
            "BFGS:   20 01:34:40   -17792.228418        0.0549\n",
            "BFGS:   21 01:34:40   -17792.229146        0.0860\n",
            "BFGS:   22 01:34:41   -17792.229972        0.1055\n",
            "BFGS:   23 01:34:41   -17792.230837        0.0788\n",
            "BFGS:   24 01:34:41   -17792.231615        0.0596\n",
            "BFGS:   25 01:34:41   -17792.232372        0.0542\n",
            "BFGS:   26 01:34:41   -17792.233262        0.0993\n",
            "BFGS:   27 01:34:41   -17792.234384        0.1106\n",
            "BFGS:   28 01:34:41   -17792.235681        0.0874\n",
            "BFGS:   29 01:34:41   -17792.237163        0.0819\n",
            "BFGS:   30 01:34:41   -17792.238761        0.0792\n",
            "BFGS:   31 01:34:41   -17792.240335        0.0806\n",
            "BFGS:   32 01:34:41   -17792.241745        0.0710\n",
            "BFGS:   33 01:34:41   -17792.242980        0.0628\n",
            "BFGS:   34 01:34:41   -17792.244121        0.0837\n",
            "BFGS:   35 01:34:41   -17792.245195        0.0819\n",
            "BFGS:   36 01:34:42   -17792.246183        0.0705\n",
            "BFGS:   37 01:34:42   -17792.247041        0.0656\n",
            "BFGS:   38 01:34:42   -17792.247877        0.0618\n",
            "BFGS:   39 01:34:42   -17792.248813        0.0647\n",
            "BFGS:   40 01:34:42   -17792.249838        0.0739\n",
            "BFGS:   41 01:34:42   -17792.250865        0.0766\n",
            "BFGS:   42 01:34:42   -17792.251828        0.0574\n",
            "BFGS:   43 01:34:42   -17792.252717        0.0625\n",
            "BFGS:   44 01:34:42   -17792.253521        0.0586\n",
            "BFGS:   45 01:34:42   -17792.254237        0.0721\n",
            "BFGS:   46 01:34:42   -17792.254896        0.0653\n",
            "BFGS:   47 01:34:42   -17792.255524        0.0594\n",
            "BFGS:   48 01:34:42   -17792.256088        0.0479\n",
            "BFGS:   49 01:34:43   -17792.256587        0.0582\n",
            "BFGS:   50 01:34:43   -17792.257107        0.0674\n",
            "BFGS:   51 01:34:43   -17792.257766        0.0620\n",
            "BFGS:   52 01:34:43   -17792.258581        0.0717\n",
            "BFGS:   53 01:34:43   -17792.259470        0.0742\n",
            "BFGS:   54 01:34:43   -17792.260279        0.0612\n",
            "BFGS:   55 01:34:43   -17792.260972        0.0554\n",
            "BFGS:   56 01:34:43   -17792.261568        0.0594\n",
            "BFGS:   57 01:34:43   -17792.262322        0.0701\n",
            "BFGS:   58 01:34:43   -17792.263088        0.0747\n",
            "BFGS:   59 01:34:43   -17792.263829        0.0671\n",
            "BFGS:   60 01:34:43   -17792.264469        0.0583\n",
            "BFGS:   61 01:34:44   -17792.265064        0.0502\n",
            "BFGS:   62 01:34:44   -17792.265660        0.0610\n",
            "BFGS:   63 01:34:44   -17792.266290        0.0611\n",
            "BFGS:   64 01:34:44   -17792.266904        0.0450\n",
            "BFGS:   65 01:34:44   -17792.267379        0.0402\n",
            "BFGS:   66 01:34:44   -17792.267711        0.0450\n",
            "BFGS:   67 01:34:44   -17792.267972        0.0365\n",
            "BFGS:   68 01:34:44   -17792.268198        0.0324\n",
            "BFGS:   69 01:34:44   -17792.268365        0.0213\n",
            "BFGS:   70 01:34:44   -17792.268457        0.0227\n",
            "BFGS:   71 01:34:44   -17792.268542        0.0239\n",
            "BFGS:   72 01:34:44   -17792.268631        0.0257\n",
            "BFGS:   73 01:34:44   -17792.268732        0.0242\n",
            "BFGS:   74 01:34:45   -17792.268835        0.0246\n",
            "BFGS:   75 01:34:45   -17792.268941        0.0246\n",
            "BFGS:   76 01:34:45   -17792.269041        0.0194\n",
            "BFGS:   77 01:34:45   -17792.269133        0.0182\n",
            "BFGS:   78 01:34:45   -17792.269201        0.0146\n",
            "BFGS:   79 01:34:45   -17792.269262        0.0149\n",
            "BFGS:   80 01:34:45   -17792.269313        0.0152\n",
            "BFGS:   81 01:34:45   -17792.269359        0.0115\n",
            "BFGS:   82 01:34:45   -17792.269396        0.0085\n",
            "BFGS:   83 01:34:45   -17792.269415        0.0076\n",
            "BFGS:   84 01:34:45   -17792.269428        0.0083\n",
            "BFGS:   85 01:34:45   -17792.269450        0.0092\n",
            "BFGS:   86 01:34:45   -17792.269467        0.0093\n",
            "BFGS:   87 01:34:46   -17792.269499        0.0086\n",
            "BFGS:   88 01:34:46   -17792.269516        0.0090\n",
            "BFGS:   89 01:34:46   -17792.269540        0.0092\n",
            "BFGS:   90 01:34:46   -17792.269562        0.0102\n",
            "BFGS:   91 01:34:46   -17792.269593        0.0131\n",
            "BFGS:   92 01:34:46   -17792.269621        0.0130\n",
            "BFGS:   93 01:34:46   -17792.269654        0.0101\n",
            "BFGS:   94 01:34:46   -17792.269668        0.0074\n",
            "BFGS:   95 01:34:46   -17792.269689        0.0065\n",
            "BFGS:   96 01:34:47   -17792.269703        0.0077\n",
            "BFGS:   97 01:34:47   -17792.269716        0.0086\n",
            "BFGS:   98 01:34:47   -17792.269737        0.0094\n",
            "BFGS:   99 01:34:47   -17792.269754        0.0099\n",
            "BFGS:  100 01:34:47   -17792.269772        0.0104\n",
            "BFGS:  101 01:34:47   -17792.269797        0.0111\n",
            "BFGS:  102 01:34:47   -17792.269824        0.0130\n",
            "BFGS:  103 01:34:47   -17792.269862        0.0155\n",
            "BFGS:  104 01:34:48   -17792.269925        0.0188\n",
            "BFGS:  105 01:34:48   -17792.269999        0.0210\n",
            "BFGS:  106 01:34:48   -17792.270096        0.0196\n",
            "BFGS:  107 01:34:48   -17792.270189        0.0167\n",
            "BFGS:  108 01:34:48   -17792.270250        0.0143\n",
            "BFGS:  109 01:34:48   -17792.270302        0.0176\n",
            "BFGS:  110 01:34:48   -17792.270352        0.0201\n",
            "BFGS:  111 01:34:48   -17792.270423        0.0191\n",
            "BFGS:  112 01:34:49   -17792.270482        0.0171\n",
            "BFGS:  113 01:34:49   -17792.270523        0.0148\n",
            "BFGS:  114 01:34:49   -17792.270545        0.0137\n",
            "BFGS:  115 01:34:49   -17792.270569        0.0115\n",
            "BFGS:  116 01:34:49   -17792.270596        0.0103\n",
            "BFGS:  117 01:34:49   -17792.270614        0.0100\n",
            "BFGS:  118 01:34:50   -17792.270622        0.0068\n",
            "BFGS:  119 01:34:50   -17792.270631        0.0050\n",
            "BFGS:  120 01:34:50   -17792.270634        0.0045\n",
            "BFGS:  121 01:34:50   -17792.270637        0.0037\n",
            "BFGS:  122 01:34:50   -17792.270640        0.0037\n",
            "BFGS:  123 01:34:50   -17792.270646        0.0043\n",
            "BFGS:  124 01:34:50   -17792.270652        0.0036\n",
            "BFGS:  125 01:34:50   -17792.270652        0.0036\n",
            "BFGS:  126 01:34:51   -17792.270659        0.0039\n",
            "BFGS:  127 01:34:51   -17792.270663        0.0049\n",
            "BFGS:  128 01:34:51   -17792.270671        0.0057\n",
            "BFGS:  129 01:34:51   -17792.270678        0.0061\n",
            "BFGS:  130 01:34:51   -17792.270683        0.0070\n",
            "BFGS:  131 01:34:51   -17792.270687        0.0061\n",
            "BFGS:  132 01:34:51   -17792.270698        0.0039\n",
            "BFGS:  133 01:34:51   -17792.270701        0.0036\n",
            "BFGS:  134 01:34:52   -17792.270706        0.0043\n",
            "BFGS:  135 01:34:52   -17792.270712        0.0045\n",
            "BFGS:  136 01:34:52   -17792.270711        0.0037\n",
            "BFGS:  137 01:34:52   -17792.270720        0.0033\n",
            "BFGS:  138 01:34:52   -17792.270721        0.0026\n",
            "BFGS:  139 01:34:52   -17792.270721        0.0024\n",
            "BFGS:  140 01:34:53   -17792.270723        0.0023\n",
            "BFGS:  141 01:34:53   -17792.270728        0.0031\n",
            "BFGS:  142 01:34:53   -17792.270725        0.0033\n",
            "BFGS:  143 01:34:53   -17792.270729        0.0032\n",
            "BFGS:  144 01:34:53   -17792.270733        0.0027\n",
            "BFGS:  145 01:34:53   -17792.270733        0.0023\n",
            "BFGS:  146 01:34:53   -17792.270736        0.0029\n",
            "BFGS:  147 01:34:54   -17792.270737        0.0042\n",
            "BFGS:  148 01:34:54   -17792.270742        0.0044\n",
            "BFGS:  149 01:34:54   -17792.270747        0.0040\n",
            "BFGS:  150 01:34:54   -17792.270749        0.0040\n",
            "BFGS:  151 01:34:54   -17792.270747        0.0040\n",
            "BFGS:  152 01:34:54   -17792.270754        0.0053\n",
            "BFGS:  153 01:34:54   -17792.270764        0.0077\n",
            "BFGS:  154 01:34:54   -17792.270775        0.0089\n",
            "BFGS:  155 01:34:55   -17792.270791        0.0070\n",
            "BFGS:  156 01:34:55   -17792.270802        0.0068\n",
            "BFGS:  157 01:34:55   -17792.270816        0.0066\n",
            "BFGS:  158 01:34:55   -17792.270830        0.0074\n",
            "BFGS:  159 01:34:55   -17792.270839        0.0076\n",
            "BFGS:  160 01:34:55   -17792.270843        0.0046\n",
            "BFGS:  161 01:34:55   -17792.270846        0.0024\n",
            "BFGS:  162 01:34:56   -17792.270850        0.0014\n",
            "BFGS:  163 01:34:56   -17792.270852        0.0013\n",
            "BFGS:  164 01:34:56   -17792.270850        0.0012\n",
            "BFGS:  165 01:34:56   -17792.270852        0.0012\n",
            "BFGS:  166 01:34:56   -17792.270855        0.0012\n",
            "BFGS:  167 01:34:56   -17792.270850        0.0007\n",
            "BFGS:  168 01:34:56   -17792.270850        0.0006\n",
            "BFGS:  169 01:34:57   -17792.270855        0.0007\n",
            "BFGS:  170 01:34:57   -17792.270852        0.0010\n",
            "BFGS:  171 01:34:57   -17792.270852        0.0009\n",
            "BFGS:  172 01:34:57   -17792.270849        0.0005\n",
            "BFGS:  173 01:34:57   -17792.270852        0.0003\n",
            "BFGS:  174 01:34:57   -17792.270852        0.0002\n",
            "BFGS:  175 01:34:57   -17792.270854        0.0002\n",
            "BFGS:  176 01:34:58   -17792.270852        0.0002\n",
            "BFGS:  177 01:34:58   -17792.270852        0.0002\n",
            "BFGS:  178 01:34:58   -17792.270848        0.0002\n",
            "BFGS:  179 01:34:58   -17792.270854        0.0001\n",
            "Begin minimizing 180.mol\n",
            "      Step     Time          Energy         fmax\n",
            "BFGS:    0 01:34:58   -17792.112123        1.2384\n",
            "BFGS:    1 01:34:58   -17792.127498        1.2289\n",
            "BFGS:    2 01:34:58   -17792.142123        0.2765\n",
            "BFGS:    3 01:34:59   -17792.148022        0.1956\n",
            "BFGS:    4 01:34:59   -17792.154212        0.2366\n",
            "BFGS:    5 01:34:59   -17792.159175        0.1604\n",
            "BFGS:    6 01:34:59   -17792.162399        0.1462\n",
            "BFGS:    7 01:34:59   -17792.164875        0.1092\n",
            "BFGS:    8 01:34:59   -17792.166312        0.0955\n",
            "BFGS:    9 01:34:59   -17792.167555        0.0811\n",
            "BFGS:   10 01:34:59   -17792.168992        0.0905\n",
            "BFGS:   11 01:34:59   -17792.170277        0.0706\n",
            "BFGS:   12 01:34:59   -17792.171448        0.0891\n",
            "BFGS:   13 01:35:00   -17792.172760        0.0841\n",
            "BFGS:   14 01:35:00   -17792.173880        0.0607\n",
            "BFGS:   15 01:35:00   -17792.174752        0.0644\n",
            "BFGS:   16 01:35:00   -17792.175591        0.0738\n",
            "BFGS:   17 01:35:00   -17792.176781        0.0887\n",
            "BFGS:   18 01:35:00   -17792.178321        0.0938\n",
            "BFGS:   19 01:35:00   -17792.179728        0.0939\n",
            "BFGS:   20 01:35:00   -17792.180814        0.0869\n",
            "BFGS:   21 01:35:00   -17792.181782        0.0779\n",
            "BFGS:   22 01:35:00   -17792.182830        0.0953\n",
            "BFGS:   23 01:35:00   -17792.183860        0.0652\n",
            "BFGS:   24 01:35:00   -17792.184712        0.0853\n",
            "BFGS:   25 01:35:00   -17792.185531        0.0780\n",
            "BFGS:   26 01:35:01   -17792.186612        0.1044\n",
            "BFGS:   27 01:35:01   -17792.188228        0.1162\n",
            "BFGS:   28 01:35:01   -17792.190201        0.0873\n",
            "BFGS:   29 01:35:01   -17792.192324        0.1083\n",
            "BFGS:   30 01:35:01   -17792.194361        0.1098\n",
            "BFGS:   31 01:35:01   -17792.196193        0.0913\n",
            "BFGS:   32 01:35:01   -17792.197766        0.0743\n",
            "BFGS:   33 01:35:01   -17792.199203        0.0749\n",
            "BFGS:   34 01:35:02   -17792.200681        0.0795\n",
            "BFGS:   35 01:35:02   -17792.202228        0.0945\n",
            "BFGS:   36 01:35:02   -17792.203856        0.0798\n",
            "BFGS:   37 01:35:02   -17792.205430        0.0834\n",
            "BFGS:   38 01:35:02   -17792.207074        0.0941\n",
            "BFGS:   39 01:35:02   -17792.208965        0.1096\n",
            "BFGS:   40 01:35:02   -17792.211159        0.0980\n",
            "BFGS:   41 01:35:02   -17792.213324        0.0901\n",
            "BFGS:   42 01:35:03   -17792.215057        0.0769\n",
            "BFGS:   43 01:35:03   -17792.216347        0.0885\n",
            "BFGS:   44 01:35:03   -17792.217483        0.0776\n",
            "BFGS:   45 01:35:03   -17792.218605        0.0876\n",
            "BFGS:   46 01:35:03   -17792.219704        0.0906\n",
            "BFGS:   47 01:35:03   -17792.220837        0.0819\n",
            "BFGS:   48 01:35:03   -17792.222016        0.0658\n",
            "BFGS:   49 01:35:03   -17792.222897        0.0556\n",
            "BFGS:   50 01:35:04   -17792.223729        0.0537\n",
            "BFGS:   51 01:35:04   -17792.224600        0.0563\n",
            "BFGS:   52 01:35:04   -17792.225437        0.0551\n",
            "BFGS:   53 01:35:04   -17792.226182        0.0517\n",
            "BFGS:   54 01:35:04   -17792.226796        0.0506\n",
            "BFGS:   55 01:35:04   -17792.227285        0.0430\n",
            "BFGS:   56 01:35:04   -17792.227684        0.0444\n",
            "BFGS:   57 01:35:04   -17792.228045        0.0432\n",
            "BFGS:   58 01:35:05   -17792.228388        0.0441\n",
            "BFGS:   59 01:35:05   -17792.228722        0.0389\n",
            "BFGS:   60 01:35:05   -17792.229013        0.0283\n",
            "BFGS:   61 01:35:05   -17792.229241        0.0279\n",
            "BFGS:   62 01:35:05   -17792.229429        0.0268\n",
            "BFGS:   63 01:35:05   -17792.229638        0.0313\n",
            "BFGS:   64 01:35:05   -17792.229924        0.0350\n",
            "BFGS:   65 01:35:06   -17792.230291        0.0530\n",
            "BFGS:   66 01:35:06   -17792.230675        0.0589\n",
            "BFGS:   67 01:35:06   -17792.231008        0.0452\n",
            "BFGS:   68 01:35:06   -17792.231289        0.0325\n",
            "BFGS:   69 01:35:06   -17792.231541        0.0337\n",
            "BFGS:   70 01:35:06   -17792.231805        0.0405\n",
            "BFGS:   71 01:35:06   -17792.232108        0.0422\n",
            "BFGS:   72 01:35:07   -17792.232433        0.0347\n",
            "BFGS:   73 01:35:07   -17792.232734        0.0345\n",
            "BFGS:   74 01:35:07   -17792.232982        0.0385\n",
            "BFGS:   75 01:35:07   -17792.233203        0.0326\n",
            "BFGS:   76 01:35:07   -17792.233454        0.0340\n",
            "BFGS:   77 01:35:07   -17792.233735        0.0400\n",
            "BFGS:   78 01:35:07   -17792.234013        0.0319\n",
            "BFGS:   79 01:35:08   -17792.234210        0.0247\n",
            "BFGS:   80 01:35:08   -17792.234341        0.0222\n",
            "BFGS:   81 01:35:08   -17792.234469        0.0221\n",
            "BFGS:   82 01:35:08   -17792.234612        0.0250\n",
            "BFGS:   83 01:35:08   -17792.234747        0.0244\n",
            "BFGS:   84 01:35:08   -17792.234838        0.0208\n",
            "BFGS:   85 01:35:08   -17792.234900        0.0123\n",
            "BFGS:   86 01:35:09   -17792.234934        0.0114\n",
            "BFGS:   87 01:35:09   -17792.234967        0.0133\n",
            "BFGS:   88 01:35:09   -17792.235007        0.0154\n",
            "BFGS:   89 01:35:09   -17792.235048        0.0163\n",
            "BFGS:   90 01:35:09   -17792.235086        0.0134\n",
            "BFGS:   91 01:35:09   -17792.235125        0.0156\n",
            "BFGS:   92 01:35:09   -17792.235168        0.0178\n",
            "BFGS:   93 01:35:10   -17792.235217        0.0181\n",
            "BFGS:   94 01:35:10   -17792.235290        0.0167\n",
            "BFGS:   95 01:35:10   -17792.235361        0.0193\n",
            "BFGS:   96 01:35:10   -17792.235446        0.0164\n",
            "BFGS:   97 01:35:10   -17792.235504        0.0139\n",
            "BFGS:   98 01:35:10   -17792.235557        0.0126\n",
            "BFGS:   99 01:35:10   -17792.235612        0.0138\n",
            "BFGS:  100 01:35:10   -17792.235682        0.0209\n",
            "BFGS:  101 01:35:11   -17792.235789        0.0298\n",
            "BFGS:  102 01:35:11   -17792.235910        0.0278\n",
            "BFGS:  103 01:35:11   -17792.236021        0.0170\n",
            "BFGS:  104 01:35:11   -17792.236090        0.0150\n",
            "BFGS:  105 01:35:11   -17792.236140        0.0159\n",
            "BFGS:  106 01:35:11   -17792.236189        0.0199\n",
            "BFGS:  107 01:35:11   -17792.236253        0.0167\n",
            "BFGS:  108 01:35:12   -17792.236310        0.0120\n",
            "BFGS:  109 01:35:12   -17792.236359        0.0131\n",
            "BFGS:  110 01:35:12   -17792.236402        0.0142\n",
            "BFGS:  111 01:35:12   -17792.236452        0.0138\n",
            "BFGS:  112 01:35:12   -17792.236513        0.0149\n",
            "BFGS:  113 01:35:12   -17792.236569        0.0156\n",
            "BFGS:  114 01:35:12   -17792.236618        0.0129\n",
            "BFGS:  115 01:35:13   -17792.236654        0.0099\n",
            "BFGS:  116 01:35:13   -17792.236678        0.0113\n",
            "BFGS:  117 01:35:13   -17792.236709        0.0139\n",
            "BFGS:  118 01:35:13   -17792.236743        0.0157\n",
            "BFGS:  119 01:35:13   -17792.236766        0.0119\n",
            "BFGS:  120 01:35:13   -17792.236787        0.0100\n",
            "BFGS:  121 01:35:13   -17792.236802        0.0075\n",
            "BFGS:  122 01:35:14   -17792.236812        0.0064\n",
            "BFGS:  123 01:35:14   -17792.236822        0.0067\n",
            "BFGS:  124 01:35:14   -17792.236831        0.0059\n",
            "BFGS:  125 01:35:14   -17792.236840        0.0067\n",
            "BFGS:  126 01:35:14   -17792.236852        0.0071\n",
            "BFGS:  127 01:35:14   -17792.236865        0.0079\n",
            "BFGS:  128 01:35:14   -17792.236879        0.0081\n",
            "BFGS:  129 01:35:15   -17792.236896        0.0097\n",
            "BFGS:  130 01:35:15   -17792.236917        0.0105\n",
            "BFGS:  131 01:35:15   -17792.236927        0.0112\n",
            "BFGS:  132 01:35:15   -17792.236944        0.0086\n",
            "BFGS:  133 01:35:15   -17792.236955        0.0072\n",
            "BFGS:  134 01:35:15   -17792.236965        0.0077\n",
            "BFGS:  135 01:35:15   -17792.236974        0.0087\n",
            "BFGS:  136 01:35:15   -17792.236977        0.0079\n",
            "BFGS:  137 01:35:16   -17792.236986        0.0046\n",
            "BFGS:  138 01:35:16   -17792.236987        0.0024\n",
            "BFGS:  139 01:35:16   -17792.236986        0.0025\n",
            "BFGS:  140 01:35:16   -17792.236995        0.0029\n",
            "BFGS:  141 01:35:16   -17792.236996        0.0025\n",
            "BFGS:  142 01:35:16   -17792.236993        0.0021\n",
            "BFGS:  143 01:35:16   -17792.236997        0.0020\n",
            "BFGS:  144 01:35:17   -17792.236998        0.0015\n",
            "BFGS:  145 01:35:17   -17792.236996        0.0012\n",
            "BFGS:  146 01:35:17   -17792.236998        0.0015\n",
            "BFGS:  147 01:35:17   -17792.236998        0.0016\n",
            "BFGS:  148 01:35:17   -17792.237001        0.0023\n",
            "BFGS:  149 01:35:17   -17792.236998        0.0023\n",
            "BFGS:  150 01:35:17   -17792.237002        0.0022\n",
            "BFGS:  151 01:35:18   -17792.237003        0.0027\n",
            "BFGS:  152 01:35:18   -17792.237002        0.0037\n",
            "BFGS:  153 01:35:18   -17792.237006        0.0046\n",
            "BFGS:  154 01:35:18   -17792.237013        0.0066\n",
            "BFGS:  155 01:35:18   -17792.237021        0.0076\n",
            "BFGS:  156 01:35:18   -17792.237034        0.0083\n",
            "BFGS:  157 01:35:19   -17792.237052        0.0080\n",
            "BFGS:  158 01:35:19   -17792.237070        0.0086\n",
            "BFGS:  159 01:35:19   -17792.237097        0.0091\n",
            "BFGS:  160 01:35:19   -17792.237114        0.0088\n",
            "BFGS:  161 01:35:19   -17792.237134        0.0054\n",
            "BFGS:  162 01:35:19   -17792.237139        0.0038\n",
            "BFGS:  163 01:35:19   -17792.237142        0.0038\n",
            "BFGS:  164 01:35:19   -17792.237146        0.0039\n",
            "BFGS:  165 01:35:20   -17792.237150        0.0048\n",
            "BFGS:  166 01:35:20   -17792.237154        0.0046\n",
            "BFGS:  167 01:35:20   -17792.237152        0.0038\n",
            "BFGS:  168 01:35:20   -17792.237159        0.0026\n",
            "BFGS:  169 01:35:20   -17792.237155        0.0013\n",
            "BFGS:  170 01:35:20   -17792.237155        0.0010\n",
            "BFGS:  171 01:35:20   -17792.237160        0.0010\n",
            "BFGS:  172 01:35:20   -17792.237159        0.0009\n",
            "BFGS:  173 01:35:21   -17792.237160        0.0009\n",
            "BFGS:  174 01:35:21   -17792.237158        0.0009\n",
            "BFGS:  175 01:35:21   -17792.237161        0.0005\n",
            "BFGS:  176 01:35:21   -17792.237159        0.0005\n",
            "BFGS:  177 01:35:21   -17792.237160        0.0005\n",
            "BFGS:  178 01:35:21   -17792.237160        0.0005\n",
            "BFGS:  179 01:35:21   -17792.237156        0.0004\n",
            "BFGS:  180 01:35:21   -17792.237159        0.0003\n",
            "BFGS:  181 01:35:22   -17792.237159        0.0001\n",
            "BFGS:  182 01:35:22   -17792.237158        0.0001\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Dihedral scan energy profile with Psi4**:\n",
        "\n",
        "#@markdown Please, select your method and basis set:\n",
        "\n",
        "method = \"HF\" #@param [\"B3LYP\", \"MP2\", \"HF\"]\n",
        "\n",
        "basisSet = \"6-31G*\" #@param [\"STO-3g\", \"3-21G\", \"6-31G*\", \"6-31G**\", \"6-31+G(d,p)\", \"6-311++G(2d,p)\"]\n",
        "\n",
        "from psikit import Psikit\n",
        "pk = Psikit()\n",
        "\n",
        "\n",
        "def B3LYP_basis (basis_Set):\n",
        "    vals = {\"STO-3g\" : \"b3lyp/STO-3g\"  ,  \"3-21G\" : \"b3lyp/3-21G\", \"6-31G*\" : \"b3lyp/6-31g*\", \"6-31G**\" : \"b3lyp/6-31g**\", \"6-31+G(d,p)\" : \"b3lyp/6-31+G(d,p)\", \"6-311++G(2d,p)\" : \"b3lyp/6-311++G(2d,p)\" }\n",
        "    return vals[basis_Set]\n",
        "\n",
        "def MP2_basis (basis_Set):\n",
        "    vals = {\"STO-3g\" : \"mp2/STO-3g\"  ,  \"3-21G\" : \"mp2/3-21G\", \"6-31G*\" : \"mp2/6-31g*\", \"6-31G**\" : \"mp2/6-31g**\", \"6-31+G(d,p)\" : \"mp2/6-31+G(d,p)\", \"6-311++G(2d,p)\" : \"mp2/6-311++G(2d,p)\" }\n",
        "    return vals[basis_Set]\n",
        "\n",
        "def HF_basis (basis_Set):\n",
        "    vals = {\"STO-3g\" : \"hf/STO-3g\"  ,  \"3-21G\" : \"hf/3-21G\", \"6-31G*\" : \"hf/6-31g*\", \"6-31G**\" : \"hf/6-31g**\", \"6-31+G(d,p)\" : \"hf/6-31+G(d,p)\", \"6-311++G(2d,p)\" : \"hf/6-311++G(2d,p)\" }\n",
        "    return vals[basis_Set]\n",
        "\n",
        "if method == \"B3LYP\":\n",
        "  basis_set_psi4 = B3LYP_basis(basisSet)\n",
        "elif method == \"MP2\":\n",
        "  basis_set_psi4 = MP2_basis(basisSet)\n",
        "elif method == \"HF\":\n",
        "  basis_set_psi4 = HF_basis(basisSet)\n",
        "else:\n",
        "  pass\n",
        "\n",
        "print(\"Degrees    Energy\")\n",
        "\n",
        "dihedral_energies = []\n",
        "dihe_degree = []\n",
        "for deg in range(-180, (180+int(degrees_steps)), int(degrees_steps)):\n",
        "  pk.read_from_molfile(os.path.join(workDir, \"mol_files/\" + str(deg) + \"_min.mol\"), opt=False)\n",
        "  degy = pk.energy(basis_sets=basis_set_psi4)\n",
        "  print(deg, degy)\n",
        "  dihedral_energies.append(degy)\n",
        "  dihe_degree.append(deg)\n",
        "\n",
        "dihedral_energies_array = np.array(dihedral_energies)\n",
        "relative = (dihedral_energies_array - dihedral_energies_array.min()) * pk.psi4.constants.hartree2kcalmol\n",
        "\n",
        "#Save dat file\n",
        "with open(str(method) + \"_\" + str(basisSet) + '.dat', 'w') as f:\n",
        "    for deg, item in zip(dihe_degree, relative):\n",
        "      degree_str = str(\"{:.3f}\".format(deg))\n",
        "      energy_str = str(\"{:.3f}\".format(item))\n",
        "      f.write(str(deg) + \" \" + str(item) + \"\\n\")\n",
        "      # f.write(\"%s\\n\" % item)"
      ],
      "metadata": {
        "cellView": "form",
        "id": "LgjTMxlNVYOF",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "0e4fea49-9c32-46d9-e781-434eabcf0ade"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Degrees    Energy\n",
            "-180 -649.8643604182632\n",
            "-150 -649.8663995642669\n",
            "-120 -649.8639167942058\n",
            "-90 -649.8592778644612\n",
            "-60 -649.863862568287\n",
            "-30 -649.8688952875519\n",
            "0 -649.8701339895263\n",
            "30 -649.8688965586875\n",
            "60 -649.8638589503801\n",
            "90 -649.8592773350605\n",
            "120 -649.8639119876074\n",
            "150 -649.8663970751355\n",
            "180 -649.864362235355\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Check the profile calculated with Psi4**:\n",
        "\n",
        "#@markdown y-axis with energy in kcal/mol and x-axis with dihedral angle degrees.\n",
        "\n",
        "import numpy as np\n",
        "dihedral_energies_array = np.array(dihedral_energies)\n",
        "\n",
        "relative = (dihedral_energies_array - dihedral_energies_array.min()) * pk.psi4.constants.hartree2kcalmol\n",
        "%matplotlib inline\n",
        "import matplotlib.pyplot as plt\n",
        "plt.style.use('seaborn-whitegrid')\n",
        "\n",
        "plt.plot(dihe_degree, relative, linewidth = 1.5, label = basis_set_psi4)\n",
        "# ani = pd.read_csv('/content/ani.dat', header=None)\n",
        "# plt.plot(dihe_degree, ani, linewidth = 1.5, label = \"ANI\")\n",
        "plt.xticks(np.arange(min(dihe_degree), max(dihe_degree)+1, 60.0))\n",
        "plt.xlim([-180, 180])\n",
        "plt.legend(frameon=True)\n",
        "plt.xlabel('Dihedral Angle Degree')\n",
        "plt.ylabel('Relative energy (kcal/mol)')\n",
        "plt.savefig(str(method) + \"_\" + str(basisSet) + '.png', dpi=600, bbox_inches='tight')"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 276
        },
        "id": "KrlKT1-qDd6p",
        "outputId": "37679f44-c90b-4101-ec67-db486b4132e5",
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<Figure size 432x288 with 1 Axes>"
            ],
            "image/png": 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\n"
          },
          "metadata": {}
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title **Download your results**\n",
        "from google.colab import files\n",
        "import locale\n",
        "def getpreferredencoding(do_setlocale = True):\n",
        "    return \"UTF-8\"\n",
        "locale.getpreferredencoding = getpreferredencoding\n",
        "\n",
        "if os.path.exists(\"dihedral_scan.zip\"):\n",
        "  os.remove(\"dihedral_scan.zip\")\n",
        "else:\n",
        "  pass\n",
        "\n",
        "!zip -FSr \"dihedral_scan.zip\" \"mol_files\" \"pdb_min\" *\".pdb\" *\".png\" *.\"txt\" *.\"dat\" *.\"svg\"  >/dev/null 2>&1\n",
        "files.download('dihedral_scan.zip')"
      ],
      "metadata": {
        "cellView": "form",
        "id": "_ZB1jm6fv3dV",
        "outputId": "3798da3c-8adf-4c8f-81d9-b2eb6825bc70",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 17
        }
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<IPython.core.display.Javascript object>"
            ],
            "application/javascript": [
              "\n",
              "    async function download(id, filename, size) {\n",
              "      if (!google.colab.kernel.accessAllowed) {\n",
              "        return;\n",
              "      }\n",
              "      const div = document.createElement('div');\n",
              "      const label = document.createElement('label');\n",
              "      label.textContent = `Downloading \"${filename}\": `;\n",
              "      div.appendChild(label);\n",
              "      const progress = document.createElement('progress');\n",
              "      progress.max = size;\n",
              "      div.appendChild(progress);\n",
              "      document.body.appendChild(div);\n",
              "\n",
              "      const buffers = [];\n",
              "      let downloaded = 0;\n",
              "\n",
              "      const channel = await google.colab.kernel.comms.open(id);\n",
              "      // Send a message to notify the kernel that we're ready.\n",
              "      channel.send({})\n",
              "\n",
              "      for await (const message of channel.messages) {\n",
              "        // Send a message to notify the kernel that we're ready.\n",
              "        channel.send({})\n",
              "        if (message.buffers) {\n",
              "          for (const buffer of message.buffers) {\n",
              "            buffers.push(buffer);\n",
              "            downloaded += buffer.byteLength;\n",
              "            progress.value = downloaded;\n",
              "          }\n",
              "        }\n",
              "      }\n",
              "      const blob = new Blob(buffers, {type: 'application/binary'});\n",
              "      const a = document.createElement('a');\n",
              "      a.href = window.URL.createObjectURL(blob);\n",
              "      a.download = filename;\n",
              "      div.appendChild(a);\n",
              "      a.click();\n",
              "      div.remove();\n",
              "    }\n",
              "  "
            ]
          },
          "metadata": {}
        },
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<IPython.core.display.Javascript object>"
            ],
            "application/javascript": [
              "download(\"download_1cc5ecc4-ef55-420d-9feb-d856e14e0e9f\", \"dihedral_scan.zip\", 264825)"
            ]
          },
          "metadata": {}
        }
      ]
    }
  ]
}