1. Access WebMO at http://mgcf.cchem.berkeley.edu/webmo.html into your favorite web browser (Firefox and Safari are recommended). Remember that you have to be connected to either AirBears2, a wired Berkeley campus connection, or using a Berkeley VPN connection to access WebMO. The first page you see will introduce the program and server capabilities. Click on the tiger link toward the bottom of the page to access the WebMO login screen.

2. Type in your username and password and press the Login button. Your username is your student ID number and your password is chem1bsection### where ### is your section number (for example, if you are in Section 420, your password is chem1bsection420).

3. Download the geometry optimized (B3LYP/6-311++G(d,p)) structure for atrazine. You acn download this from bCourses onto your personal computer. Save the file to a location that you can easily access (e.g. your computer hard drive or a USB drive if you plan to use a computer other than your own).

4. Import the already geometry optimized structure into WebMO. Under the New Job tab, select Import Job.

Use option 2) Local output file and select Choose File to upload one of the geometry-optimized structures to WebMO. Type in a reasonable Job Name and select Q-Chem for File Type. Keep the files as .tar files. Select the Import Job button to import your job once you are done.

5. Using your newly imported geometry for atrazine, run molecular orbital (MO) jobs at the B3LYP/6-31G(d) level. Select one of your imported molecules in Job Manager screen. This will allow you to see the results for the geometry optimization for that molecule. Select New Job Using This Geometry at the bottom of the screen to begin a new job. For the molecular orbitals calculations use:

• Computational engine: Q-Chem

• Level of theory (termed Method in WebMO): B3LYP

• Basis set: 6-31G(d)

Let these jobs run while you work on the next part of the experiment.

If a dialog box appears asking if you want to continue without symmetrization, click OK and run the job as normal.