{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# QMMM workflow using LAMMPS and VOTCA-XTP" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## What is this tutorial about\n", "In this tutorial, we will learn how to set and perform excited state calculation using the Votca XTP library. We will use thiophene as our QM region." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Requirements\n", "* You will need to install **VOTCA** using the instructions described [here](https://github.com/votca/votca/blob/master/share/sphinx/INSTALL.rst)\n", "* Once the installation is completed you need to activate the VOTCA enviroment by running the `VOTCARC.bash` script that has been installed at the bin subfolder for the path that you have provided for the installation step above" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Interacting with the XTP command line interface\n", "The XTP package offers the following command line interface that the user can interact with:\n", "* [xtp_map](https://www.votca.org/xtp/xtp_map.html)\n", "* [xtp_parallel](https://www.votca.org/xtp/xtp_parallel.html)\n", "* [xtp_run](https://www.votca.org/xtp/xtp_run.html)\n", "* [xtp_tools](https://www.votca.org/xtp/xtp_tools.html)\n", "\n", "Run the following command to view the help message of `xtp_tools`:" ] }, { "cell_type": "code", "execution_count": 1, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:22.338970Z", "iopub.status.busy": "2026-10-05T07:12:22.338713Z", "iopub.status.idle": "2026-10-05T07:12:22.495304Z", "shell.execute_reply": "2026-10-05T07:12:22.494754Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_tools, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", "\r\n", "\r\n", "Allowed options:\r\n", " -h [ --help ] display this help and exit\r\n", " --verbose be loud and noisy\r\n", " --verbose1 be very loud and noisy\r\n", " -v [ --verbose2 ] be extremly loud and noisy\r\n", " -o [ --options ] arg Tool user options.\r\n", " -t [ --nthreads ] arg (=1) number of threads to create\r\n", " -e [ --execute ] arg Name of Tool to run\r\n", " -l [ --list ] Lists all available Tools\r\n", " -d [ --description ] arg Short description of a Tools\r\n", " -c [ --cmdoptions ] arg Modify options via command line by e.g. '-c \r\n", " xmltag.subtag=value'. Use whitespace to separate \r\n", " multiple options\r\n", " -p [ --printoptions ] arg Prints xml options of a Tool\r\n", "\r\n" ] } ], "source": [ "!xtp_tools -h" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Note\n", "> * In Jupyter the `!` symbol means: *run the following command as a standard unix command*\n", "> * In Jupyter the command `%env` set an environmental variable" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Setting the environment\n" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Remove previous hdf5 file" ] }, { "cell_type": "code", "execution_count": 2, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:22.498056Z", "iopub.status.busy": "2026-10-05T07:12:22.497847Z", "iopub.status.idle": "2026-10-05T07:12:22.608866Z", "shell.execute_reply": "2026-10-05T07:12:22.608081Z" } }, "outputs": [], "source": [ "!rm -f state.hdf5" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Generate the topology from the Gromacs file\n", "We will first generate the mapping from MD coordinates to segments, creating an [hdf5 file](https://www.hdfgroup.org/solutions/hdf5/) to store the results. You can explore the generated `state.hdf5` file with e.g. hdf5itebrowser. In Python, you can use the [h5py library](https://www.h5py.org/). The command to generate the mapping is the following," ] }, { "cell_type": "code", "execution_count": 3, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:22.611612Z", "iopub.status.busy": "2026-10-05T07:12:22.611404Z", "iopub.status.idle": "2026-10-05T07:12:24.615983Z", "shell.execute_reply": "2026-10-05T07:12:24.615308Z" } }, "outputs": [], "source": [ "!xtp_map -v -t MD_FILES/newfile.data -c MD_FILES/traj.dump -s system.xml -f state.hdf5 -i 99 > mapping.out" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Check the mapping\n", "\n", "Let us first output `.pdb` files for the segments, qmmolecules and classical segments in order to check the mapping. So we have to pass the calculator the filename. Votca has two ways to specify options for calculators. Using a file with the `-o` option or for quick things using the `-c` option on the command line, we will use both." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "In the [mapchecker section of the manual](https://www.votca.org/xtp/mapchecker.html) you can find a table with the `mapchecker` input variables and their corresponding defaults. Finally, the following command run the check" ] }, { "cell_type": "code", "execution_count": 4, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:24.618585Z", "iopub.status.busy": "2026-10-05T07:12:24.618323Z", "iopub.status.idle": "2026-10-05T07:12:25.542197Z", "shell.execute_reply": "2026-10-05T07:12:25.541520Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_run, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... mapchecker\r\n", " Using 1 threads\r\n", "Writing segments to md_segments_step_10000.pdb\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "Writing qmmolecules to qm_segments_n_step_10000.pdb\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "Writing polarsegments to mp_segments_e_step_10000.pdb\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "Writing polarsegments to mp_segments_h_step_10000.pdb\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_run -e mapchecker -c map_file=system.xml -f state.hdf5" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Neighborlist Calculation\n", "The following step is to determine the neighbouring pairs for exciton transport." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "We will use a cutoff of 1.5 nm. If you want to have a look at an option just the `-d` option with the calculator name" ] }, { "cell_type": "code", "execution_count": 5, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:25.545073Z", "iopub.status.busy": "2026-10-05T07:12:25.544868Z", "iopub.status.idle": "2026-10-05T07:12:25.692680Z", "shell.execute_reply": "2026-10-05T07:12:25.691966Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ " \u001b[0;35mneighborlist: \u001b[0;31mDetermines neighbouring pairs for exciton transport\u001b[0;39m\r\n", " OPTION \u001b[0;34mDEFAULT\u001b[0;32m UNIT \u001b[0;39mDESCRIPTION\r\n", " segmentpairs\u001b[0;34m(OPTIONAL)\u001b[0;32m \u001b[0;39mlist of pairs of molecules for which to create pairs\r\n", " pair \u001b[0;34m\u001b[0;32m \u001b[0;39mDefinition of one pair\r\n", " type \u001b[0;34m(REQUIRED)\u001b[0;32m \u001b[0;39mnames of two segmenttypes to create a pair\r\n", " cutoff \u001b[0;34m(REQUIRED)\u001b[0;32m [nm] \u001b[0;39mcutoff value if the segmentname method is used\r\n", " constant \u001b[0;34m(1.5)\u001b[0;32m [nm] \u001b[0;39mcontant cutoff for all segmenttypes\r\n", " exciton_cutoff\u001b[0;34m(OPTIONAL)\u001b[0;32m \u001b[0;39mcutoff for classical exciton transition charge treatment\r\n", "Done - stopping here\r\n" ] } ], "source": [ "!xtp_run -d neighborlist" ] }, { "cell_type": "code", "execution_count": 6, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:25.695241Z", "iopub.status.busy": "2026-10-05T07:12:25.694786Z", "iopub.status.idle": "2026-10-05T07:12:26.729118Z", "shell.execute_reply": "2026-10-05T07:12:26.728392Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_run, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... neighborlist\r\n", " Using 1 threads\r\n", "Evaluating 1000 segments for neighborlist. \r\n", "\r", " ... ... Evaluating \r\n", "0% 10 20 30 40 50 60 70 80 90 100%\r\n", "|----|----|----|----|----|----|----|----|----|----|\r\n", "*" ] }, { "name": "stdout", "output_type": "stream", "text": [ "******" ] }, { "name": "stdout", "output_type": "stream", "text": [ "******" ] }, { "name": "stdout", "output_type": "stream", "text": [ "********" ] }, { "name": "stdout", "output_type": "stream", "text": [ "**********" ] }, { "name": "stdout", "output_type": "stream", "text": [ "*****************" ] }, { "name": "stdout", "output_type": "stream", "text": [ "***\r\n", "\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ " ... ... Created 90067 direct pairs.Wrote MD topology (step = 10000, time = 0) to state.hdf5\r\n", "... . \r\n" ] } ], "source": [ "!xtp_run -e neighborlist -c constant=1.5 -f state.hdf5" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Read reorganization energies\n", "In this step we will read the in site reorganization energies and store them in the `state.hdf5` file. We just need to copy the input file and execute the calculation." ] }, { "cell_type": "code", "execution_count": 7, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:26.731790Z", "iopub.status.busy": "2026-10-05T07:12:26.731591Z", "iopub.status.idle": "2026-10-05T07:12:27.903159Z", "shell.execute_reply": "2026-10-05T07:12:27.902551Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_run, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "... einternal\r\n", " Using 1 threads\r\n", "... ... Site, reorg. energies from system.xml.\r\n", "\r\n", "... ... Read in site, reorg. energies for 1000 segments. " ] }, { "name": "stdout", "output_type": "stream", "text": [ "Wrote MD topology (step = 10000, time = 0) to state.hdf5\r\n", "... . \r\n" ] } ], "source": [ "!xtp_run -e einternal -f state.hdf5" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Compute site energy\n", "In this step we will perform some *QMMM* calculations to compute the site energies. The `qmmm_mm.xml` file contains more options to perform the *MM* calculations." ] }, { "cell_type": "code", "execution_count": 8, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:27.905603Z", "iopub.status.busy": "2026-10-05T07:12:27.905362Z", "iopub.status.idle": "2026-10-05T07:12:28.421017Z", "shell.execute_reply": "2026-10-05T07:12:28.420298Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_parallel, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 1 openmp threads for 1x1=1 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... qmmm \r\n", "... ... Writing job file qmmm_mm_jobs.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "... ... In total 3000 jobs\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j \"write\"" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "The previous command generates a `qmmm_mm_jobs.xml` containing 3000 *MM* jobs to compute, if you examine that file, it should look something like:\n", "```xml\n", "\n", " \n", " 0\n", " thiophene_0:n\n", " \n", " 0:n\n", " \n", " \n", " 0\n", " 0:n\n", " \n", " \n", " \n", " AVAILABLE\n", " \n", "```" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Let us run just the first 4 jobs by settings all jobs `status` to `COMPLETE` except for the first four. This can be easily done with [sed](https://www.gnu.org/software/sed/manual/sed.html) as follows," ] }, { "cell_type": "code", "execution_count": 9, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:28.423797Z", "iopub.status.busy": "2026-10-05T07:12:28.423579Z", "iopub.status.idle": "2026-10-05T07:12:28.988530Z", "shell.execute_reply": "2026-10-05T07:12:28.987863Z" } }, "outputs": [], "source": [ "!sed -i \"s/AVAILABLE/COMPLETE/g\" qmmm_mm_jobs.xml\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Now we can run the jobs and save the results in the state file" ] }, { "cell_type": "code", "execution_count": 10, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:28.991060Z", "iopub.status.busy": "2026-10-05T07:12:28.990836Z", "iopub.status.idle": "2026-10-05T07:12:31.542941Z", "shell.execute_reply": "2026-10-05T07:12:31.542228Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_parallel, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 1 openmp threads for 1x1=1 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... qmmm \r\n", "MST ERR Job file = 'qmmm_mm_jobs.xml', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm_mm_jobs.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "MST ERR Registered 3000 jobs.\r\n", "T00 ERR ... Requesting next job" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Assign jobs from stack" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14\r\n", "T00 ERR ... 2026-10-5 7:12:29 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", "T00 ERR ... 2026-10-5 7:12:29 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", "T00 ERR ... 2026-10-5 7:12:29 --Inter Region SCF Iteration 1 of 1\r\n", "T00 ERR ... 2026-10-5 7:12:29 Evaluating polarregion 0\r\n", "T00 ERR ... 2026-10-5 7:12:29 Evaluating interaction between polarregion 0 and staticregion 1\r\n", "T00 ERR ... 2026-10-5 7:12:29 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", "T00 ERR ... 2026-10-5 7:12:29 CG: #iterations: 6, estimated error: 1.81713e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.004971088488\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0007676658977\r\n", "T00 ERR ... Total energy [hrt]= -0.005738754386\r\n", "T00 ERR ... 2026-10-5 7:12:29 Evaluating staticregion 1\r\n", "T00 ERR ... 2026-10-5 7:12:29 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 1\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", "T00 ERR ... 2026-10-5 7:12:29 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", "T00 ERR ... 2026-10-5 7:12:29 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", "T00 ERR ... 2026-10-5 7:12:29 --Inter Region SCF Iteration 1 of 1\r\n", "T00 ERR ... 2026-10-5 7:12:29 Evaluating polarregion 0\r\n", "T00 ERR ... 2026-10-5 7:12:29 Evaluating interaction between polarregion 0 and staticregion 1\r\n", "T00 ERR ... 2026-10-5 7:12:29 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", "T00 ERR ... 2026-10-5 7:12:29 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.003915405303\r\n", "T00 ERR ... Total polar energy [hrt]= -0.006268779815\r\n", "T00 ERR ... Total energy [hrt]= -0.01018418512\r\n", "T00 ERR ... 2026-10-5 7:12:29 Evaluating staticregion 1\r\n", "T00 ERR ... 2026-10-5 7:12:29 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 2" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", "T00 ERR ... 2026-10-5 7:12:29 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", "T00 ERR ... 2026-10-5 7:12:29 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", "T00 ERR ... 2026-10-5 7:12:29 --Inter Region SCF Iteration 1 of 1\r\n", "T00 ERR ... 2026-10-5 7:12:29 Evaluating polarregion 0\r\n", "T00 ERR ... 2026-10-5 7:12:29 Evaluating interaction between polarregion 0 and staticregion 1\r\n", "T00 ERR ... 2026-10-5 7:12:29 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", "T00 ERR ... 2026-10-5 7:12:29 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.005431444746\r\n", "T00 ERR ... Total polar energy [hrt]= -0.004771992159\r\n", "T00 ERR ... Total energy [hrt]= -0.01020343691\r\n", "T00 ERR ... 2026-10-5 7:12:29 Evaluating staticregion 1\r\n", "T00 ERR ... 2026-10-5 7:12:29 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 3\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14\r\n", "T00 ERR ... 2026-10-5 7:12:29 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", "T00 ERR ... 2026-10-5 7:12:29 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", "T00 ERR ... 2026-10-5 7:12:29 --Inter Region SCF Iteration 1 of 1\r\n", "T00 ERR ... 2026-10-5 7:12:29 Evaluating polarregion 0\r\n", "T00 ERR ... 2026-10-5 7:12:29 Evaluating interaction between polarregion 0 and staticregion 1\r\n", "T00 ERR ... 2026-10-5 7:12:29 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", "T00 ERR ... 2026-10-5 7:12:29 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.003424359186\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0005740411819\r\n", "T00 ERR ... Total energy [hrt]= -0.003998400368\r\n", "T00 ERR ... 2026-10-5 7:12:29 Evaluating staticregion 1\r\n", "T00 ERR ... 2026-10-5 7:12:29 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Assign jobs from stack" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", "T00 ERR ... Next job: ID = - (none available)" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "MST ERR Assign jobs from stack" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "Changes have not been written to state file.\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_parallel, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 1 openmp threads for 1x1=1 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... qmmm \r\n", "Found 1 states of type e\r\n", "Found 1 states of type h\r\n", "Found 2 states of type n\r\n", "2996 incomplete jobs found.\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "Wrote MD topology (step = 10000, time = 0) to state.hdf5\r\n", "... . \r\n" ] } ], "source": [ "!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j \"run\"\n", "!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j \"read\"" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Site energy and pair energy analysis\n", "In this step we generate an histogram and compute the correlation function of site energies and pair energy differences." ] }, { "cell_type": "code", "execution_count": 11, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:31.545560Z", "iopub.status.busy": "2026-10-05T07:12:31.545336Z", "iopub.status.idle": "2026-10-05T07:12:32.492274Z", "shell.execute_reply": "2026-10-05T07:12:32.491693Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_run, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... eanalyze\r\n", " Using 1 threads\r\n", "... ... Short-listed 1000 segments (pattern='*')\r\n", "... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only. \r\n", "... ... ... Statistics of site-energy differences operate on the full list.\r\n", "... ... excited state e" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "... ... excited state h" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "... ... excited state s" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "... ... excited state t" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_run -e eanalyze -f state.hdf5" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "You should now see a set of files prefixed with `eanalyze` containing the histrogram and correlation functions." ] }, { "cell_type": "code", "execution_count": 12, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:32.495019Z", "iopub.status.busy": "2026-10-05T07:12:32.494763Z", "iopub.status.idle": "2026-10-05T07:12:32.607026Z", "shell.execute_reply": "2026-10-05T07:12:32.606419Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "eanalyze.pairhist_e.out eanalyze.pairlist_s.out eanalyze.sitehist_e.out\r\n", "eanalyze.pairhist_h.out eanalyze.pairlist_t.out eanalyze.sitehist_h.out\r\n", "eanalyze.pairhist_s.out eanalyze.sitecorr_e.out eanalyze.sitehist_s.out\r\n", "eanalyze.pairhist_t.out eanalyze.sitecorr_h.out eanalyze.sitehist_t.out\r\n", "eanalyze.pairlist_e.out eanalyze.sitecorr_s.out\r\n", "eanalyze.pairlist_h.out eanalyze.sitecorr_t.out\r\n" ] } ], "source": [ "!ls eanalyze*" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## QM energy calculation\n", "Our next task is to perform the qm calculations for each segment that we have stored in the hdf5 file. The calculations take place in 3 stages: write the jobs to a file, perform the computation and finally save the results to the state file. We created a small option file to make the calculation cheaper." ] }, { "cell_type": "code", "execution_count": 13, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:32.609574Z", "iopub.status.busy": "2026-10-05T07:12:32.609352Z", "iopub.status.idle": "2026-10-05T07:12:32.720462Z", "shell.execute_reply": "2026-10-05T07:12:32.719747Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "\r\n", " \r\n", " system.xml\r\n", " \r\n", " \r\n", " G0W0\r\n", " \r\n", " full\r\n", " \r\n", " \r\n", " 3-21G\r\n", " aux-def2-svp\r\n", " \r\n", " \r\n", "" ] } ], "source": [ "!cat eqm.xml" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "For the sake of computational time let just compute the `gw` approximation and the `singlet`. You can also request the `triplet` or `all`, see the [gwbse sectionfor the eqm calculator](https://www.votca.org/xtp/eqm.html)." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "First we will write the job in a file and enable only the first 2 jobs" ] }, { "cell_type": "code", "execution_count": 14, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:32.723047Z", "iopub.status.busy": "2026-10-05T07:12:32.722805Z", "iopub.status.idle": "2026-10-05T07:12:33.543506Z", "shell.execute_reply": "2026-10-05T07:12:33.542841Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_parallel, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 1 openmp threads for 1x1=1 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... eqm \r\n", "... ... Writing job file: eqm.jobs with 1000 jobs\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_parallel -e eqm -o eqm.xml -f state.hdf5 -j \"write\"\n", "!sed -i \"s/AVAILABLE/COMPLETE/g\" eqm.jobs\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' eqm.jobs\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' eqm.jobs" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Now, let run these 2 jobs" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Here we used some more options. `-o` allows us to read in a file with options. `-j` changes the writing to running in this case. `-x` determines how many cores should be used for each job. We can also run multiple jobs in parallel using `-p`" ] }, { "cell_type": "code", "execution_count": 15, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:33.546439Z", "iopub.status.busy": "2026-10-05T07:12:33.546079Z", "iopub.status.idle": "2026-10-05T07:12:47.648388Z", "shell.execute_reply": "2026-10-05T07:12:47.647808Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_parallel, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 4 openmp threads for 1x4=4 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... eqm \r\n", "MST ERR Job file = 'eqm.jobs', cache size = 8\r\n", "MST ERR Initialize jobs from eqm.jobs\r\n", "MST ERR Registered 1000 jobs.\r\n", "T00 ERR ... Requesting next job" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", "T00 ERR ... 2026-10-5 7:12:33 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Running GWBSE" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 4 threads ===== " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:12:37 Calculated Densities at Numerical Grid, Number of electrons is 6.83479e-08\r\n", "T00 ERR ... 2026-10-5 7:12:37 Calculating ESP at CHELPG grid points" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:12:40 Netcharge constrained to -0\r\n", "T00 ERR ... Sum of fitted charges: -9.29812e-16\r\n", "T00 ERR ... RMSE of fit: 0.00257459\r\n", "T00 ERR ... RRMSE of fit: 0.240009\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", "\t\t dx = -0.6807 dy = +0.1555 dz = -0.2853 |d|^2 = +0.5689\r\n", "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.7031 dy = +0.1607 dz = -0.2947 |d|^2 = +0.6070\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n", "T00 ERR ... 2026-10-5 7:12:40 Finished evaluating site 0\r\n", "T00 ERR ... Saving data to molecule_0.orb" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 1\r\n", "T00 ERR ... 2026-10-5 7:12:40 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Running GWBSE" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Running ESPFIT" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... ===== Running on 4 threads ===== " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:12:44 Calculated Densities at Numerical Grid, Number of electrons is 2.7925e-08\r\n", "T00 ERR ... 2026-10-5 7:12:44 Calculating ESP at CHELPG grid points" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:12:47 Netcharge constrained to -0\r\n", "T00 ERR ... Sum of fitted charges: -7.07767e-16\r\n", "T00 ERR ... RMSE of fit: 0.00254488\r\n", "T00 ERR ... RRMSE of fit: 0.237963\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", "\t\t dx = -0.1910 dy = -0.6922 dz = +0.2258 |d|^2 = +0.5666\r\n", "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.1974 dy = -0.7154 dz = +0.2334 |d|^2 = +0.6052\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n", "T00 ERR ... 2026-10-5 7:12:47 Finished evaluating site 1\r\n", "T00 ERR ... Saving data to molecule_1.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", "T00 ERR ... Next job: ID = - (none available)\r\n", "MST ERR Assign jobs from stack\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_parallel -e eqm -o eqm.xml -f state.hdf5 -j run -x 4" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## QM calculation for pairs\n", "In the following step we will run QM calculations for each pair in the hdf5 file. As the calculations on the previous step, we will first write the jobs in a file, then run them and finally store the results in the state file." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "As in the previous section, we set the GWBSE mode to `G0W0`and the `ranges` to `full`, but we compute only the `gw` approximation. We do not need the BSE results for the coupling calculations. For more information, check the [iqm calculator options](https://www.votca.org/xtp/iqm.html). We also want to compute the `singlet` couplings. " ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Before running the calculations, we need to specify in the `iqm` input which states to read into the jobfile for each segment type." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Now, let's write the jobs to the file" ] }, { "cell_type": "code", "execution_count": 16, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:47.651274Z", "iopub.status.busy": "2026-10-05T07:12:47.651064Z", "iopub.status.idle": "2026-10-05T07:12:49.058392Z", "shell.execute_reply": "2026-10-05T07:12:49.057753Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_parallel, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 1 openmp threads for 1x1=1 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... iqm \r\n", "... ... Writing job file iqm.jobs" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "... ... In total 90067 jobs\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -s 0 -j \"write\"" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "From the jobs that we just write down, let's make available only the first job" ] }, { "cell_type": "code", "execution_count": 17, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:49.061165Z", "iopub.status.busy": "2026-10-05T07:12:49.060776Z", "iopub.status.idle": "2026-10-05T07:12:49.465806Z", "shell.execute_reply": "2026-10-05T07:12:49.465113Z" } }, "outputs": [], "source": [ "!sed -i \"s/AVAILABLE/COMPLETE/g\" iqm.jobs\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' iqm.jobs" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Now we can run and store the jobs results" ] }, { "cell_type": "code", "execution_count": 18, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:12:49.468411Z", "iopub.status.busy": "2026-10-05T07:12:49.468151Z", "iopub.status.idle": "2026-10-05T07:13:11.505137Z", "shell.execute_reply": "2026-10-05T07:13:11.504454Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_parallel, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 4 openmp threads for 1x4=4 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... iqm \r\n", "MST ERR Job file = 'iqm.jobs', cache size = 1\r\n", "MST ERR Initialize jobs from iqm.jobs" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "MST ERR Registered 90067 jobs.\r\n", "T00 ERR ... Requesting next job" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Assign jobs from stack" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", "T00 ERR ... 2026-10-5 7:12:55 Evaluating pair 0 [0:1] out of 90067" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Running DFT" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Calculating electronic couplings\r\n", "T00 ERR ... Levels:Basis A[2:57] B[2:57]\r\n", "T00 ERR ... Done with electronic couplings\r\n", "T00 ERR ... Running GWBSE" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Running BSECoupling" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:5 Finished evaluating pair 0:1\r\n", "T00 ERR ... Orb file is not saved according to options \r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Assign jobs from stack" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", "T00 ERR ... Next job: ID = - (none available)" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "MST ERR Assign jobs from stack" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -s 0 -j run -q 1 -x 4" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Finally, we read the results into the state" ] }, { "cell_type": "code", "execution_count": 19, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:13:11.507747Z", "iopub.status.busy": "2026-10-05T07:13:11.507545Z", "iopub.status.idle": "2026-10-05T07:13:13.887520Z", "shell.execute_reply": "2026-10-05T07:13:13.886891Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_parallel, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 1 openmp threads for 1x1=1 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... iqm " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", " ERROR Pairs [total:updated(e,h,s,t)] 90067:(1,1,1,0) Incomplete jobs: 90066\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "Wrote MD topology (step = 10000, time = 0) to state.hdf5\r\n", "... . \r\n" ] } ], "source": [ "!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -j \"read\"" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## QMMM Calculations\n", "We will run the *QMMM* calculations we will use the pregenerated `qmmm.jobs` file in the current work directory, so we can directly run the calculations. We also provide an option file in the `OPTIONFILES` folder. In qmmm calculations you can use the `jobfile` tag inside the optionfile to modify options from the jobfile. Here we modify the size of the staticregion." ] }, { "cell_type": "code", "execution_count": 20, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:13:13.890315Z", "iopub.status.busy": "2026-10-05T07:13:13.890076Z", "iopub.status.idle": "2026-10-05T07:13:14.002584Z", "shell.execute_reply": "2026-10-05T07:13:14.001942Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "\r\n", " \r\n", " true\r\n", " 50\r\n", " system.xml\r\n", " qmmm.jobs\r\n", " \r\n", " n s1 t1\r\n", " \r\n", " \r\n", " \r\n", " 0\r\n", " \r\n", " \r\n", " G0W0\r\n", " \r\n", " \r\n", " 100\r\n", " \r\n", " full\r\n", " \r\n", " \r\n", " 3-21G\r\n", " aux-def2-svp\r\n", " \r\n", " \r\n", " 0.8\r\n", " \r\n", " s1\r\n", " 0:n\r\n", " \r\n", " \r\n", " 1\r\n", " \r\n", " n\r\n", " jobfile\r\n", " 0\r\n", " \r\n", " \r\n", " \r\n", " \r\n", "\r\n" ] } ], "source": [ "!cat qmmm.xml" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "In the jobfile we then provide the specific option" ] }, { "cell_type": "code", "execution_count": 21, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:13:14.005415Z", "iopub.status.busy": "2026-10-05T07:13:14.005160Z", "iopub.status.idle": "2026-10-05T07:13:14.116408Z", "shell.execute_reply": "2026-10-05T07:13:14.115853Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\r\n", " \r\n", " 0\r\n", " vacuum\r\n", " \r\n", " \r\n", " \r\n", " 1\r\n", " \r\n", " 0.0\r\n", " \r\n", " \r\n", " \r\n", " \r\n", " AVAILABLE\r\n", " \r\n", " \r\n", " 1\r\n", " static\r\n", " \r\n", " \r\n", " \r\n", " 1\r\n", " \r\n", " 2.2\r\n", " \r\n", " \r\n", " \r\n", " \r\n", " AVAILABLE\r\n", " \r\n", "" ] } ], "source": [ "!cat qmmm.jobs" ] }, { "cell_type": "code", "execution_count": 22, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:13:14.118848Z", "iopub.status.busy": "2026-10-05T07:13:14.118632Z", "iopub.status.idle": "2026-10-05T07:13:52.402411Z", "shell.execute_reply": "2026-10-05T07:13:52.401701Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", "xtp_parallel, version 2026-dev gitid: a765348 (compiled Oct 5 2026, 07:07:36)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 4 openmp threads for 1x4=4 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... qmmm \r\n", "MST ERR Job file = 'qmmm.jobs', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm.jobs\r\n", "MST ERR Registered 2 jobs.\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", "T00 ERR ... Initial state: s1\r\n", "T00 ERR ... Using overlap filter with threshold 0.8\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n", "T00 ERR ... 2026-10-5 7:13:14 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", "T00 ERR ... 2026-10-5 7:13:14 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", "T00 ERR ... 2026-10-5 7:13:14 --Inter Region SCF Iteration 1 of 1\r\n", "T00 ERR ... 2026-10-5 7:13:14 Evaluating qmregion 0\r\n", "T00 ERR ... 2026-10-5 7:13:14 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", "T00 ERR ... 2026-10-5 7:13:14 Using 4 threads\r\n", "T00 ERR ... 2026-10-5 7:13:14 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", "T00 ERR ... S +9.4238 +6.1259 +8.2255\r\n", "T00 ERR ... C +8.4019 +7.4292 +8.3679\r\n", "T00 ERR ... C +7.2542 +7.2442 +7.6483\r\n", "T00 ERR ... H +6.4443 +5.6423 +6.3555\r\n", "T00 ERR ... H +8.6517 +4.3152 +6.8421\r\n", "T00 ERR ... H +8.6666 +8.2851 +8.9679\r\n", "T00 ERR ... H +6.4528 +7.9674 +7.5999\r\n", "T00 ERR ... 2026-10-5 7:13:14 Loaded DFT Basis Set 3-21G with 57 functions\r\n", "T00 ERR ... 2026-10-5 7:13:14 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", "T00 ERR ... 2026-10-5 7:13:14 Total number of electrons: 44 (charge=0, multiplicity=1, alpha=22, beta=22, docc=22, socc=0)\r\n", "T00 ERR ... 2026-10-5 7:13:14 Smallest value of AOOverlap matrix is 0.00446806\r\n", "T00 ERR ... 2026-10-5 7:13:14 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)\r\n", "T00 ERR ... 2026-10-5 7:13:14 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", "T00 ERR ... \t\t ADIIS start: 0.8\r\n", "T00 ERR ... \t\t DIIS start: 0.002\r\n", "T00 ERR ... \t\t Deleting oldest element from DIIS hist\r\n", "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", "T00 ERR ... \t\t Mixing end: 0.8\r\n", "T00 ERR ... \t\t Energy reset [Ha]: 1" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:14 Setup invariant parts of Electron Repulsion integrals \r\n", "T00 ERR ... 2026-10-5 7:13:14 DFT dimensions: 57 basis functions, 4 threads\r\n", "T00 ERR ... 2026-10-5 7:13:14 RI: 310 aux functions (0 removed from the metric); stored 3c tensor 0.00374 GB (97.9% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 0.000387 GB\r\n", "T00 ERR ... 2026-10-5 7:13:14 Resident memory after setup: 0.112 GB\r\n", "T00 ERR ... 2026-10-5 7:13:14 Constructed independent particle hamiltonian \r\n", "T00 ERR ... 2026-10-5 7:13:14 Nuclear Repulsion Energy is 206.268375\r\n", "T00 ERR ... 2026-10-5 7:13:14 Using hybrid functional with alpha=0.25" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", "T00 ERR ... 2026-10-5 7:13:14 Setup Initial Guess using: atom\r\n", "T00 ERR ... 2026-10-5 7:13:14 Calculating atom density for C" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:14 Calculating atom density for S" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:14 Calculating atom density for H" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:14 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:14 Iteration 1 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 Total Energy -550.097809918\r\n", "T00 ERR ... 2026-10-5 7:13:15 DIIs error 0.19818725998\r\n", "T00 ERR ... 2026-10-5 7:13:15 Delta Etot 0\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:15 Iteration 2 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 Total Energy -550.155606179\r\n", "T00 ERR ... 2026-10-5 7:13:15 DIIs error 0.125283749031\r\n", "T00 ERR ... 2026-10-5 7:13:15 Delta Etot -0.0577962612834\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:15 Iteration 3 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 Total Energy -550.185233398\r\n", "T00 ERR ... 2026-10-5 7:13:15 DIIs error 0.0829042678598\r\n", "T00 ERR ... 2026-10-5 7:13:15 Delta Etot -0.0296272185851\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:15 Iteration 4 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 Total Energy -550.244616437\r\n", "T00 ERR ... 2026-10-5 7:13:15 DIIs error 0.0162211447024\r\n", "T00 ERR ... 2026-10-5 7:13:15 Delta Etot -0.0593830394921\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:15 Iteration 5 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 Total Energy -550.245119015\r\n", "T00 ERR ... 2026-10-5 7:13:15 DIIs error 0.0141302665426\r\n", "T00 ERR ... 2026-10-5 7:13:15 Delta Etot -0.000502578289456\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:15 Iteration 6 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 Total Energy -550.247105593\r\n", "T00 ERR ... 2026-10-5 7:13:15 DIIs error 0.00333560450708\r\n", "T00 ERR ... 2026-10-5 7:13:15 Delta Etot -0.00198657751662\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:15 Iteration 7 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 Total Energy -550.24695084\r\n", "T00 ERR ... 2026-10-5 7:13:15 DIIs error 0.00452903589479\r\n", "T00 ERR ... 2026-10-5 7:13:15 Delta Etot 0.000154752897515\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:15 Iteration 8 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 Total Energy -550.247216279\r\n", "T00 ERR ... 2026-10-5 7:13:15 DIIs error 0.000899855476899\r\n", "T00 ERR ... 2026-10-5 7:13:15 Delta Etot -0.000265439175905\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:15 Iteration 9 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 Total Energy -550.247224134\r\n", "T00 ERR ... 2026-10-5 7:13:15 DIIs error 1.68803296297e-05\r\n", "T00 ERR ... 2026-10-5 7:13:15 Delta Etot -7.85535394243e-06\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:15 Iteration 10 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 Total Energy -550.247224137\r\n", "T00 ERR ... 2026-10-5 7:13:15 DIIs error 3.58023899113e-06\r\n", "T00 ERR ... 2026-10-5 7:13:15 Delta Etot -2.85194801108e-09\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:15 Iteration 11 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 Total Energy -550.247224138\r\n", "T00 ERR ... 2026-10-5 7:13:15 DIIs error 5.24491381967e-07\r\n", "T00 ERR ... 2026-10-5 7:13:15 Delta Etot -2.18506102101e-10\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:15 Iteration 12 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 Total Energy -550.247224138\r\n", "T00 ERR ... 2026-10-5 7:13:15 DIIs error 8.87628785613e-08\r\n", "T00 ERR ... 2026-10-5 7:13:15 Delta Etot -4.77484718431e-12\r\n", "T00 ERR ... 2026-10-5 7:13:15 Total Energy has converged to -4.77484718e-12[Ha] after 12 iterations. DIIS error is converged up to 8.87628786e-08\r\n", "T00 ERR ... 2026-10-5 7:13:15 Final Single Point Energy -550.247224138 Ha\r\n", "T00 ERR ... 2026-10-5 7:13:15 Final Local Exc contribution -36.7123112377 Ha\r\n", "T00 ERR ... 2026-10-5 7:13:15 Final Non Local Ex contribution -11.5445965833 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9735977769\r\n", "T00 ERR ... 1 2 -10.2048959103\r\n", "T00 ERR ... 2 2 -10.2047818945\r\n", "T00 ERR ... 3 2 -10.1828118707\r\n", "T00 ERR ... 4 2 -10.1816644524\r\n", "T00 ERR ... 5 2 -7.9933053894\r\n", "T00 ERR ... 6 2 -5.9030083122\r\n", "T00 ERR ... 7 2 -5.8981617490\r\n", "T00 ERR ... 8 2 -5.8931925427\r\n", "T00 ERR ... 9 2 -0.9482760252\r\n", "T00 ERR ... 10 2 -0.7734187789\r\n", "T00 ERR ... 11 2 -0.7572291651\r\n", "T00 ERR ... 12 2 -0.5827506773\r\n", "T00 ERR ... 13 2 -0.5819901772\r\n", "T00 ERR ... 14 2 -0.5419009002\r\n", "T00 ERR ... 15 2 -0.4353372425\r\n", "T00 ERR ... 16 2 -0.4115878798\r\n", "T00 ERR ... 17 2 -0.4109429855\r\n", "T00 ERR ... 18 2 -0.4101239236\r\n", "T00 ERR ... 19 2 -0.3589152751\r\n", "T00 ERR ... 20 2 -0.2677845500\r\n", "T00 ERR ... 21 2 -0.2511381950\r\n", "T00 ERR ... 22 0 +0.0050170187\r\n", "T00 ERR ... 23 0 +0.0840478615\r\n", "T00 ERR ... 24 0 +0.0856774852\r\n", "T00 ERR ... 25 0 +0.1314841053\r\n", "T00 ERR ... 26 0 +0.1459176020\r\n", "T00 ERR ... 27 0 +0.1884497636\r\n", "T00 ERR ... 28 0 +0.2152199911\r\n", "T00 ERR ... 29 0 +0.2252530709\r\n", "T00 ERR ... 30 0 +0.3000874536\r\n", "T00 ERR ... 31 0 +0.3691990812\r\n", "T00 ERR ... 32 0 +0.4542120460\r\n", "T00 ERR ... 33 0 +0.4788882514\r\n", "T00 ERR ... 34 0 +0.5311463592\r\n", "T00 ERR ... 35 0 +0.5472159936\r\n", "T00 ERR ... 36 0 +0.5658583854\r\n", "T00 ERR ... 37 0 +0.6981865199\r\n", "T00 ERR ... 38 0 +0.7435370934\r\n", "T00 ERR ... 39 0 +0.7523827958\r\n", "T00 ERR ... 40 0 +0.7585041807\r\n", "T00 ERR ... 41 0 +0.7854640910\r\n", "T00 ERR ... 42 0 +0.8181892146\r\n", "T00 ERR ... 43 0 +0.8383577996\r\n", "T00 ERR ... 44 0 +0.8576019953\r\n", "T00 ERR ... 45 0 +1.0059623502\r\n", "T00 ERR ... 46 0 +1.0224609363\r\n", "T00 ERR ... 47 0 +1.0430809370\r\n", "T00 ERR ... 48 0 +1.0768561865\r\n", "T00 ERR ... 49 0 +1.0796706791\r\n", "T00 ERR ... 50 0 +1.2717981130\r\n", "T00 ERR ... 51 0 +1.3626083242\r\n", "T00 ERR ... 52 0 +1.4091169551\r\n", "T00 ERR ... 53 0 +1.4353854105\r\n", "T00 ERR ... 54 0 +1.6255476382\r\n", "T00 ERR ... 55 0 +1.8645718776\r\n", "T00 ERR ... 56 0 +1.9753651776\r\n", "T00 ERR ... 2026-10-5 7:13:15 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.198030476187\r\n", "\t\t dy=0.0453242519392\r\n", "\t\t dz=-0.083329643178\r\n", "T00 ERR ... DFT timing summary (wall clock)\r\n", "T00 ERR ... part calls time [s] per call %\r\n", "T00 ERR ... setup: overlap, S^-1/2 1 0.00 0.004 0.3\r\n", "T00 ERR ... setup: RI metric V^-1/2 1 0.03 0.027 1.9\r\n", "T00 ERR ... setup: RI 3c integrals 1 0.02 0.025 1.8\r\n", "T00 ERR ... setup: one-electron H0 1 0.00 0.001 0.1\r\n", "T00 ERR ... setup: XC grid 1 0.10 0.099 7.1\r\n", "T00 ERR ... guess: atomic densities 1 0.24 0.237 16.8\r\n", "T00 ERR ... Vxc 13 0.91 0.070 64.9\r\n", "T00 ERR ... J (RI) 13 0.00 0.000 0.3\r\n", "T00 ERR ... K (RI, from density matrix) 4 0.02 0.005 1.4\r\n", "T00 ERR ... DIIS/ADIIS + diagonalisation 12 0.01 0.001 0.8\r\n", "T00 ERR ... K (RI, from occupied MOs) 9 0.03 0.003 1.9\r\n", "T00 ERR ... not itemised 0.04 2.8\r\n", "T00 ERR ... total 1.41\r\n", "T00 ERR ... 2026-10-5 7:13:15 Peak resident memory of this process so far: 0.131 GB\r\n", "T00 ERR ... Writing result to temp.orb" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 DFT calculation took 1.41 seconds.\r\n", "T00 ERR ... 2026-10-5 7:13:15 RPA level range [0:56]\r\n", "T00 ERR ... 2026-10-5 7:13:15 GW level range [0:56]\r\n", "T00 ERR ... 2026-10-5 7:13:15 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", "T00 ERR ... 2026-10-5 7:13:15 BSE Hamiltonian has size 1540x1540\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", "T00 ERR ... Tasks: \r\n", "T00 ERR ... GW \r\n", "T00 ERR ... singlets \r\n", "T00 ERR ... triplets \r\n", "T00 ERR ... Sigma integration: ppm\r\n", "T00 ERR ... eta: 0.001\r\n", "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP full window half-width: 0.75\r\n", "T00 ERR ... QP dense spacing: 0.002\r\n", "T00 ERR ... QP adaptive shell width: 0.025\r\n", "T00 ERR ... QP adaptive shell count: 0\r\n", "T00 ERR ... QP root finder: bisection\r\n", "T00 ERR ... 2026-10-5 7:13:15 Using 4 threads\r\n", "T00 ERR ... 2026-10-5 7:13:15 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... 2026-10-5 7:13:15 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 7.2498 5.9987 6.9816\r\n", "T00 ERR ... 1 C 8.3941 5.2905 7.2231\r\n", "T00 ERR ... 2 S 9.4238 6.1259 8.2255\r\n", "T00 ERR ... 3 C 8.4019 7.4292 8.3679\r\n", "T00 ERR ... 4 C 7.2542 7.2442 7.6483\r\n", "T00 ERR ... 5 H 6.4443 5.6423 6.3555\r\n", "T00 ERR ... 6 H 8.6517 4.3152 6.8421\r\n", "T00 ERR ... 7 H 8.6666 8.2851 8.9679\r\n", "T00 ERR ... 8 H 6.4528 7.9674 7.5999\r\n", "T00 ERR ... 2026-10-5 7:13:15 DFT data was created by xtp\r\n", "T00 ERR ... 2026-10-5 7:13:15 Loaded DFT Basis Set 3-21G\r\n", "T00 ERR ... 2026-10-5 7:13:15 Filled DFT Basis of size 57\r\n", "T00 ERR ... 2026-10-5 7:13:15 Loaded Auxbasis Set aux-def2-svp\r\n", "T00 ERR ... 2026-10-5 7:13:15 Filled Auxbasis of size 310\r\n", "T00 ERR ... 2026-10-5 7:13:15 Calculating Mmn (3-center-repulsion x orbitals) " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:15 Calculated Mmn (3-center-repulsion x orbitals) " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:16 Set hybrid exchange factor: 0.25\r\n", "T00 ERR ... 2026-10-5 7:13:16 Calculated exchange-correlation expectation values \r\n", "T00 ERR ... 2026-10-5 7:13:16 Calculated Hartree exchange contribution\r\n", "T00 ERR ... 2026-10-5 7:13:16 Scissor shifting DFT energies by: 0 Hrt" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.166441 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = +1.7660 GWA = -89.6458\r\n", "T00 ERR ... Level = 1 DFT = -10.2049 VXC = -1.7037 S-X = -2.6702 S-C = +0.6565 GWA = -10.5149\r\n", "T00 ERR ... Level = 2 DFT = -10.2048 VXC = -1.7036 S-X = -2.6702 S-C = +0.6564 GWA = -10.5149\r\n", "T00 ERR ... Level = 3 DFT = -10.1828 VXC = -1.7034 S-X = -2.6695 S-C = +0.6382 GWA = -10.5107\r\n", "T00 ERR ... Level = 4 DFT = -10.1817 VXC = -1.7038 S-X = -2.6706 S-C = +0.6381 GWA = -10.5103\r\n", "T00 ERR ... Level = 5 DFT = -7.9933 VXC = -1.5790 S-X = -2.5124 S-C = +0.5079 GWA = -8.4188\r\n", "T00 ERR ... Level = 6 DFT = -5.9030 VXC = -1.5781 S-X = -2.1975 S-C = +0.4099 GWA = -6.1126\r\n", "T00 ERR ... Level = 7 DFT = -5.8982 VXC = -1.5795 S-X = -2.2025 S-C = +0.4117 GWA = -6.1096\r\n", "T00 ERR ... Level = 8 DFT = -5.8932 VXC = -1.5816 S-X = -2.2056 S-C = +0.4159 GWA = -6.1013\r\n", "T00 ERR ... Level = 9 DFT = -0.9483 VXC = -0.4799 S-X = -0.7210 S-C = +0.2337 GWA = -0.9556\r\n", "T00 ERR ... Level = 10 DFT = -0.7734 VXC = -0.4801 S-X = -0.6934 S-C = +0.1712 GWA = -0.8156\r\n", "T00 ERR ... Level = 11 DFT = -0.7572 VXC = -0.4743 S-X = -0.6888 S-C = +0.1624 GWA = -0.8093\r\n", "T00 ERR ... Level = 12 DFT = -0.5828 VXC = -0.4479 S-X = -0.6053 S-C = +0.0965 GWA = -0.6437\r\n", "T00 ERR ... Level = 13 DFT = -0.5820 VXC = -0.4492 S-X = -0.6170 S-C = +0.1075 GWA = -0.6423\r\n", "T00 ERR ... Level = 14 DFT = -0.5419 VXC = -0.4233 S-X = -0.5767 S-C = +0.0925 GWA = -0.6028\r\n", "T00 ERR ... Level = 15 DFT = -0.4353 VXC = -0.4383 S-X = -0.5652 S-C = +0.0650 GWA = -0.4972\r\n", "T00 ERR ... Level = 16 DFT = -0.4116 VXC = -0.3869 S-X = -0.5025 S-C = +0.0725 GWA = -0.4546\r\n", "T00 ERR ... Level = 17 DFT = -0.4109 VXC = -0.4406 S-X = -0.5521 S-C = +0.0533 GWA = -0.4692\r\n", "T00 ERR ... Level = 18 DFT = -0.4101 VXC = -0.4483 S-X = -0.5700 S-C = +0.0642 GWA = -0.4677\r\n", "T00 ERR ... Level = 19 DFT = -0.3589 VXC = -0.4409 S-X = -0.5424 S-C = +0.0525 GWA = -0.4079\r\n", "T00 ERR ... Level = 20 DFT = -0.2678 VXC = -0.3978 S-X = -0.4669 S-C = +0.0273 GWA = -0.3095\r\n", "T00 ERR ... HOMO = 21 DFT = -0.2511 VXC = -0.3917 S-X = -0.4597 S-C = +0.0212 GWA = -0.2979\r\n", "T00 ERR ... LUMO = 22 DFT = +0.0050 VXC = -0.3949 S-X = -0.2492 S-C = -0.0261 GWA = +0.1247\r\n", "T00 ERR ... Level = 23 DFT = +0.0840 VXC = -0.3546 S-X = -0.1950 S-C = -0.0394 GWA = +0.2042\r\n", "T00 ERR ... Level = 24 DFT = +0.0857 VXC = -0.3855 S-X = -0.2100 S-C = -0.0603 GWA = +0.2009\r\n", "T00 ERR ... Level = 25 DFT = +0.1315 VXC = -0.2673 S-X = -0.1202 S-C = -0.0446 GWA = +0.2339\r\n", "T00 ERR ... Level = 26 DFT = +0.1459 VXC = -0.3506 S-X = -0.1843 S-C = -0.0493 GWA = +0.2630\r\n", "T00 ERR ... Level = 27 DFT = +0.1884 VXC = -0.2667 S-X = -0.1124 S-C = -0.0523 GWA = +0.2905\r\n", "T00 ERR ... Level = 28 DFT = +0.2152 VXC = -0.2795 S-X = -0.1238 S-C = -0.0564 GWA = +0.3145\r\n", "T00 ERR ... Level = 29 DFT = +0.2253 VXC = -0.2682 S-X = -0.1138 S-C = -0.0514 GWA = +0.3283\r\n", "T00 ERR ... Level = 30 DFT = +0.3001 VXC = -0.3268 S-X = -0.1546 S-C = -0.0499 GWA = +0.4224\r\n", "T00 ERR ... Level = 31 DFT = +0.3692 VXC = -0.3231 S-X = -0.1440 S-C = -0.0610 GWA = +0.4873\r\n", "T00 ERR ... Level = 32 DFT = +0.4542 VXC = -0.3222 S-X = -0.1414 S-C = -0.0671 GWA = +0.5679\r\n", "T00 ERR ... Level = 33 DFT = +0.4789 VXC = -0.3846 S-X = -0.1682 S-C = -0.0916 GWA = +0.6037\r\n", "T00 ERR ... Level = 34 DFT = +0.5311 VXC = -0.3405 S-X = -0.1420 S-C = -0.0719 GWA = +0.6578\r\n", "T00 ERR ... Level = 35 DFT = +0.5472 VXC = -0.3941 S-X = -0.1782 S-C = -0.0900 GWA = +0.6731\r\n", "T00 ERR ... Level = 36 DFT = +0.5659 VXC = -0.4088 S-X = -0.1812 S-C = -0.1135 GWA = +0.6800\r\n", "T00 ERR ... Level = 37 DFT = +0.6982 VXC = -0.3651 S-X = -0.1349 S-C = -0.1270 GWA = +0.8014\r\n", "T00 ERR ... Level = 38 DFT = +0.7435 VXC = -0.3430 S-X = -0.1262 S-C = -0.0995 GWA = +0.8608\r\n", "T00 ERR ... Level = 39 DFT = +0.7524 VXC = -0.3732 S-X = -0.1224 S-C = -0.2009 GWA = +0.8023\r\n", "T00 ERR ... Level = 40 DFT = +0.7585 VXC = -0.4109 S-X = -0.1582 S-C = -0.1494 GWA = +0.8617\r\n", "T00 ERR ... Level = 41 DFT = +0.7855 VXC = -0.3747 S-X = -0.1214 S-C = -0.2595 GWA = +0.7793\r\n", "T00 ERR ... Level = 42 DFT = +0.8182 VXC = -0.4317 S-X = -0.1632 S-C = -0.1328 GWA = +0.9539\r\n", "T00 ERR ... Level = 43 DFT = +0.8384 VXC = -0.3738 S-X = -0.1155 S-C = -0.0344 GWA = +1.0623\r\n", "T00 ERR ... Level = 44 DFT = +0.8576 VXC = -0.3706 S-X = -0.1131 S-C = -0.2291 GWA = +0.8860\r\n", "T00 ERR ... Level = 45 DFT = +1.0060 VXC = -0.3989 S-X = -0.1294 S-C = -0.2481 GWA = +1.0274\r\n", "T00 ERR ... Level = 46 DFT = +1.0225 VXC = -0.4409 S-X = -0.1530 S-C = -0.2926 GWA = +1.0177\r\n", "T00 ERR ... Level = 47 DFT = +1.0431 VXC = -0.4126 S-X = -0.1364 S-C = -0.1337 GWA = +1.1855\r\n", "T00 ERR ... Level = 48 DFT = +1.0769 VXC = -0.4080 S-X = -0.1328 S-C = -0.2177 GWA = +1.1344\r\n", "T00 ERR ... Level = 49 DFT = +1.0797 VXC = -0.4072 S-X = -0.1327 S-C = -0.1026 GWA = +1.2515\r\n", "T00 ERR ... Level = 50 DFT = +1.2718 VXC = -0.3326 S-X = -0.0875 S-C = -0.1089 GWA = +1.4081\r\n", "T00 ERR ... Level = 51 DFT = +1.3626 VXC = -0.3464 S-X = -0.0950 S-C = -0.1415 GWA = +1.4725\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "T00 ERR ... Level = 52 DFT = +1.4091 VXC = -0.3317 S-X = -0.0810 S-C = +0.1495 GWA = +1.8093\r\n", "T00 ERR ... Level = 53 DFT = +1.4354 VXC = -0.3729 S-X = -0.1223 S-C = -0.2214 GWA = +1.4646\r\n", "T00 ERR ... Level = 54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0657 GWA = +1.8252\r\n", "T00 ERR ... Level = 55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = -0.1442 GWA = +1.9932\r\n", "T00 ERR ... Level = 56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = +0.2842 GWA = +2.5339\r\n", "T00 ERR ... 2026-10-5 7:13:16 Calculated offdiagonal part of Sigma \r\n", "T00 ERR ... 2026-10-5 7:13:16 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -89.645784 DQP = -89.645854 \r\n", "T00 ERR ... Level = 1 PQP = -10.514949 DQP = -10.515134 \r\n", "T00 ERR ... Level = 2 PQP = -10.514930 DQP = -10.515044 \r\n", "T00 ERR ... Level = 3 PQP = -10.510685 DQP = -10.510932 \r\n", "T00 ERR ... Level = 4 PQP = -10.510348 DQP = -10.510452 \r\n", "T00 ERR ... Level = 5 PQP = -8.418802 DQP = -8.419096 \r\n", "T00 ERR ... Level = 6 PQP = -6.112590 DQP = -6.112609 \r\n", "T00 ERR ... Level = 7 PQP = -6.109565 DQP = -6.109566 \r\n", "T00 ERR ... Level = 8 PQP = -6.101344 DQP = -6.101369 \r\n", "T00 ERR ... Level = 9 PQP = -0.955633 DQP = -0.958827 \r\n", "T00 ERR ... Level = 10 PQP = -0.815637 DQP = -0.814354 \r\n", "T00 ERR ... Level = 11 PQP = -0.809305 DQP = -0.811123 \r\n", "T00 ERR ... Level = 12 PQP = -0.643712 DQP = -0.647594 \r\n", "T00 ERR ... Level = 13 PQP = -0.642347 DQP = -0.644654 \r\n", "T00 ERR ... Level = 14 PQP = -0.602778 DQP = -0.607144 \r\n", "T00 ERR ... Level = 15 PQP = -0.497201 DQP = -0.499381 \r\n", "T00 ERR ... Level = 16 PQP = -0.454594 DQP = -0.473996 \r\n", "T00 ERR ... Level = 17 PQP = -0.469160 DQP = -0.468718 \r\n", "T00 ERR ... Level = 18 PQP = -0.467652 DQP = -0.467584 \r\n", "T00 ERR ... Level = 19 PQP = -0.407862 DQP = -0.410237 \r\n", "T00 ERR ... Level = 20 PQP = -0.309525 DQP = -0.319573 \r\n", "T00 ERR ... HOMO = 21 PQP = -0.297913 DQP = -0.312254 \r\n", "T00 ERR ... LUMO = 22 PQP = +0.124683 DQP = +0.121178 \r\n", "T00 ERR ... Level = 23 PQP = +0.204237 DQP = +0.189924 \r\n", "T00 ERR ... Level = 24 PQP = +0.200921 DQP = +0.198842 \r\n", "T00 ERR ... Level = 25 PQP = +0.233888 DQP = +0.233159 \r\n", "T00 ERR ... Level = 26 PQP = +0.262968 DQP = +0.260063 \r\n", "T00 ERR ... Level = 27 PQP = +0.290455 DQP = +0.277694 \r\n", "T00 ERR ... Level = 28 PQP = +0.314517 DQP = +0.307961 \r\n", "T00 ERR ... Level = 29 PQP = +0.328255 DQP = +0.324996 \r\n", "T00 ERR ... Level = 30 PQP = +0.422416 DQP = +0.420959 \r\n", "T00 ERR ... Level = 31 PQP = +0.487304 DQP = +0.484707 \r\n", "T00 ERR ... Level = 32 PQP = +0.567875 DQP = +0.566950 \r\n", "T00 ERR ... Level = 33 PQP = +0.603673 DQP = +0.602073 \r\n", "T00 ERR ... Level = 34 PQP = +0.657810 DQP = +0.646245 \r\n", "T00 ERR ... Level = 35 PQP = +0.673114 DQP = +0.669084 \r\n", "T00 ERR ... Level = 36 PQP = +0.679951 DQP = +0.677581 \r\n", "T00 ERR ... Level = 37 PQP = +0.801366 DQP = +0.790151 \r\n", "T00 ERR ... Level = 38 PQP = +0.860806 DQP = +0.795157 \r\n", "T00 ERR ... Level = 39 PQP = +0.802335 DQP = +0.798298 \r\n", "T00 ERR ... Level = 40 PQP = +0.861748 DQP = +0.854675 \r\n", "T00 ERR ... Level = 41 PQP = +0.779332 DQP = +0.859826 \r\n", "T00 ERR ... Level = 42 PQP = +0.953895 DQP = +0.907853 \r\n", "T00 ERR ... Level = 43 PQP = +1.062262 DQP = +0.954454 \r\n", "T00 ERR ... Level = 44 PQP = +0.886020 DQP = +1.020191 \r\n", "T00 ERR ... Level = 45 PQP = +1.027368 DQP = +1.035517 \r\n", "T00 ERR ... Level = 46 PQP = +1.017739 DQP = +1.097117 \r\n", "T00 ERR ... Level = 47 PQP = +1.185545 DQP = +1.138979 \r\n", "T00 ERR ... Level = 48 PQP = +1.134406 DQP = +1.177206 \r\n", "T00 ERR ... Level = 49 PQP = +1.251514 DQP = +1.251272 \r\n", "T00 ERR ... Level = 50 PQP = +1.408053 DQP = +1.415155 \r\n", "T00 ERR ... Level = 51 PQP = +1.472498 DQP = +1.462196 \r\n", "T00 ERR ... Level = 52 PQP = +1.809308 DQP = +1.480885 \r\n", "T00 ERR ... Level = 53 PQP = +1.464573 DQP = +1.785589 \r\n", "T00 ERR ... Level = 54 PQP = +1.825235 DQP = +1.869274 \r\n", "T00 ERR ... Level = 55 PQP = +1.993209 DQP = +2.023490 \r\n", "T00 ERR ... Level = 56 PQP = +2.533894 DQP = +2.547655 \r\n", "T00 ERR ... 2026-10-5 7:13:16 Diagonalized QP Hamiltonian \r\n", "T00 ERR ... 2026-10-5 7:13:16 GW calculation took 0.362 seconds." ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:16 Setup Full triplet hamiltonian \r\n", "T00 ERR ... 2026-10-5 7:13:16 Davidson Solver using 4 threads.\r\n", "T00 ERR ... 2026-10-5 7:13:16 Tolerance : 0.0001\r\n", "T00 ERR ... 2026-10-5 7:13:16 DPR Correction\r\n", "T00 ERR ... 2026-10-5 7:13:16 Matrix size : 1540x1540" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:16 iter\tSearch Space\tNorm" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:17 0 400 \t 6.13e-02 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:18 1 510 \t 7.20e-03 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:21 2 620 \t 2.83e-04 \t 97.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:24 3 623 \t 7.08e-05 \t 100.00% converged\r\n", "T00 ERR ... 2026-10-5 7:13:24 Davidson converged after 3 iterations.\r\n", "T00 ERR ... 2026-10-5 7:13:24-----------------------------------\r\n", "T00 ERR ... 2026-10-5 7:13:24- Davidson ran for 7.91secs.\r\n", "T00 ERR ... 2026-10-5 7:13:24-----------------------------------\r\n", "T00 ERR ... 2026-10-5 7:13:24 Solved BSE for triplets " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +3.805718640039 eV lamdba = +325.83 nm = +12.4460 = -8.6402\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +4.696284299492 eV lamdba = +264.04 nm = +12.1003 = -7.4040\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 94.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +6.075333536336 eV lamdba = +204.10 nm = +14.0268 = -7.9515\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 85.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +6.651370180268 eV lamdba = +186.43 nm = +14.1722 = -7.5208\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +7.119338989616 eV lamdba = +174.17 nm = +13.8286 = -6.7092\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 96.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +7.253752305217 eV lamdba = +170.95 nm = +14.1593 = -6.9055\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 96.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +7.693887905582 eV lamdba = +161.17 nm = +14.5794 = -6.8856\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +8.360490630997 eV lamdba = +148.32 nm = +14.8860 = -6.5255\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 66.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +8.710517126953 eV lamdba = +142.36 nm = +15.7024 = -6.9919\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 90.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +8.808247097230 eV lamdba = +140.78 nm = +15.2704 = -6.4621\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 59.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 11 Omega = +8.861878682598 eV lamdba = +139.93 nm = +15.7345 = -6.8727\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 81.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 12 Omega = +8.932019355925 eV lamdba = +138.83 nm = +16.9650 = -8.0330\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 96.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 13 Omega = +9.155606706210 eV lamdba = +135.44 nm = +15.0615 = -5.9059\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 81.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 14 Omega = +9.270519458616 eV lamdba = +133.76 nm = +16.2219 = -6.9513\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 95.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 15 Omega = +9.312974254915 eV lamdba = +133.15 nm = +16.2998 = -6.9868\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 80.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 16 Omega = +9.931276091710 eV lamdba = +124.86 nm = +17.1125 = -7.1812\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 85.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 17 Omega = +9.951546930452 eV lamdba = +124.60 nm = +16.2184 = -6.2668\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 85.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 18 Omega = +10.372424671818 eV lamdba = +119.55 nm = +16.6600 = -6.2875\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 76.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 19 Omega = +10.741230229728 eV lamdba = +115.44 nm = +17.3682 = -6.6270\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 20 Omega = +10.842769753134 eV lamdba = +114.36 nm = +16.8584 = -6.0157\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 77.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 21 Omega = +10.843425127620 eV lamdba = +114.36 nm = +17.5398 = -6.6964\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 22 Omega = +10.870924387380 eV lamdba = +114.07 nm = +18.9000 = -8.0291\r\n", "T00 ERR ... HOMO-2 -> LUMO+4 : 54.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 23 Omega = +10.941956212972 eV lamdba = +113.33 nm = +17.8103 = -6.8683\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 92.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 24 Omega = +10.956226309703 eV lamdba = +113.18 nm = +17.2427 = -6.2865\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 50.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 25 Omega = +11.146245708773 eV lamdba = +111.25 nm = +18.4621 = -7.3158\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 80.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 26 Omega = +11.282038828546 eV lamdba = +109.91 nm = +17.7992 = -6.5172\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 75.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 27 Omega = +11.453651249947 eV lamdba = +108.26 nm = +17.1916 = -5.7379\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 28 Omega = +11.463032776952 eV lamdba = +108.17 nm = +18.9022 = -7.4391\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 57.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 29 Omega = +11.653637337808 eV lamdba = +106.40 nm = +20.0988 = -8.4452\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 30 Omega = +11.691521358987 eV lamdba = +106.06 nm = +18.9046 = -7.2131\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 31 Omega = +11.775007403319 eV lamdba = +105.31 nm = +17.3379 = -5.5629\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 82.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 32 Omega = +11.933510991625 eV lamdba = +103.91 nm = +20.3372 = -8.4037\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 33 Omega = +12.073952086585 eV lamdba = +102.70 nm = +20.1336 = -8.0597\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 34 Omega = +12.198187947549 eV lamdba = +101.65 nm = +19.0734 = -6.8752\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 71.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 35 Omega = +12.203194783710 eV lamdba = +101.61 nm = +19.7421 = -7.5389\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 36 Omega = +12.570035383969 eV lamdba = +98.65 nm = +19.4356 = -6.8656\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 68.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 37 Omega = +12.665062441859 eV lamdba = +97.91 nm = +19.4996 = -6.8345\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 71.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.753628475318 eV lamdba = +97.23 nm = +20.3306 = -7.5770\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 39 Omega = +13.039330696389 eV lamdba = +95.10 nm = +19.6603 = -6.6209\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 40 Omega = +13.102881730161 eV lamdba = +94.64 nm = +19.2974 = -6.1945\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 52.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 41 Omega = +13.193721324134 eV lamdba = +93.98 nm = +20.5833 = -7.3896\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 42 Omega = +13.416863467855 eV lamdba = +92.42 nm = +19.6979 = -6.2810\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 81.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 43 Omega = +13.498010662457 eV lamdba = +91.87 nm = +19.4530 = -5.9550\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 78.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 44 Omega = +13.585238950685 eV lamdba = +91.28 nm = +19.5370 = -5.9518\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 50.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 45 Omega = +13.745554682694 eV lamdba = +90.21 nm = +20.6009 = -6.8553\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 57.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 46 Omega = +14.033290893786 eV lamdba = +88.36 nm = +20.7762 = -6.7429\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 88.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 47 Omega = +14.073533738789 eV lamdba = +88.11 nm = +20.4146 = -6.3411\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 53.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 48 Omega = +14.135271195882 eV lamdba = +87.72 nm = +21.0077 = -6.8725\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 89.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 49 Omega = +14.229851215181 eV lamdba = +87.14 nm = +20.8488 = -6.6190\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 50 Omega = +14.352606669752 eV lamdba = +86.40 nm = +20.1580 = -5.8054\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 51 Omega = +14.627853892129 eV lamdba = +84.77 nm = +20.3934 = -5.7656\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 87.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 52 Omega = +14.732715486587 eV lamdba = +84.17 nm = +20.5904 = -5.8577\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.750403901444 eV lamdba = +84.07 nm = +20.7170 = -5.9666\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 54 Omega = +14.799481400649 eV lamdba = +83.79 nm = +21.2246 = -6.4252\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 55 Omega = +14.975655545995 eV lamdba = +82.80 nm = +21.4023 = -6.4266\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 91.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 56 Omega = +15.033863375003 eV lamdba = +82.48 nm = +21.7461 = -6.7122\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 89.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 57 Omega = +15.218626109030 eV lamdba = +81.48 nm = +21.1969 = -5.9783\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 58 Omega = +15.284674787956 eV lamdba = +81.13 nm = +21.4318 = -6.1472\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 62.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.501674280748 eV lamdba = +79.99 nm = +22.1247 = -6.6230\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 64.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 60 Omega = +15.527221989111 eV lamdba = +79.86 nm = +21.1293 = -5.6021\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 72.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 61 Omega = +15.664276030189 eV lamdba = +79.16 nm = +21.7939 = -6.1297\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 62.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 62 Omega = +15.743022599226 eV lamdba = +78.77 nm = +21.7919 = -6.0488\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 54.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 63 Omega = +15.765257670877 eV lamdba = +78.65 nm = +21.8291 = -6.0639\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 59.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 64 Omega = +15.894775848698 eV lamdba = +78.01 nm = +22.8398 = -6.9450\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 88.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 65 Omega = +15.969958722442 eV lamdba = +77.65 nm = +22.6705 = -6.7006\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 66.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 66 Omega = +16.213757199626 eV lamdba = +76.48 nm = +22.9341 = -6.7204\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 88.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 67 Omega = +16.343346631377 eV lamdba = +75.87 nm = +22.5034 = -6.1600\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 63.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 68 Omega = +16.371387525821 eV lamdba = +75.74 nm = +23.0793 = -6.7080\r\n", "T00 ERR ... HOMO-9 -> LUMO+1 : 80.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 69 Omega = +16.587374906100 eV lamdba = +74.76 nm = +22.1843 = -5.5969\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 63.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 70 Omega = +16.607703477902 eV lamdba = +74.66 nm = +24.1052 = -7.4975\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 79.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 71 Omega = +16.624715657365 eV lamdba = +74.59 nm = +23.1231 = -6.4984\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 87.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 72 Omega = +17.062264038712 eV lamdba = +72.67 nm = +24.0574 = -6.9952\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 53.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 73 Omega = +17.081627613378 eV lamdba = +72.59 nm = +23.6662 = -6.5846\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 74 Omega = +17.140090180732 eV lamdba = +72.35 nm = +23.6426 = -6.5025\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 75 Omega = +17.248722419798 eV lamdba = +71.89 nm = +22.7305 = -5.4818\r\n", "T00 ERR ... HOMO-7 -> LUMO+3 : 66.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 76 Omega = +17.358667237707 eV lamdba = +71.43 nm = +24.3880 = -7.0294\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 65.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 77 Omega = +17.398456381607 eV lamdba = +71.27 nm = +24.0916 = -6.6932\r\n", "T00 ERR ... HOMO-3 -> LUMO+8 : 64.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.619343769648 eV lamdba = +70.38 nm = +24.6687 = -7.0493\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 79 Omega = +17.785145060072 eV lamdba = +69.72 nm = +24.5692 = -6.7840\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 80 Omega = +18.037258970496 eV lamdba = +68.75 nm = +24.3763 = -6.3390\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 81 Omega = +18.109776496808 eV lamdba = +68.47 nm = +24.3474 = -6.2376\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 66.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 82 Omega = +18.192847166918 eV lamdba = +68.16 nm = +25.0983 = -6.9054\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 51.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 83 Omega = +18.196376925805 eV lamdba = +68.15 nm = +24.4947 = -6.2983\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 76.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 84 Omega = +18.201144153624 eV lamdba = +68.13 nm = +24.3996 = -6.1985\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 85 Omega = +18.408149963817 eV lamdba = +67.36 nm = +25.1746 = -6.7664\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 86 Omega = +18.446119620600 eV lamdba = +67.22 nm = +25.0497 = -6.6036\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 87 Omega = +18.562591955835 eV lamdba = +66.80 nm = +26.6807 = -8.1181\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 88 Omega = +18.575198622861 eV lamdba = +66.76 nm = +24.8255 = -6.2503\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 89 Omega = +18.649154902230 eV lamdba = +66.49 nm = +25.4921 = -6.8429\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 94.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 90 Omega = +18.989919031726 eV lamdba = +65.30 nm = +24.9853 = -5.9954\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 91 Omega = +19.005153444780 eV lamdba = +65.25 nm = +25.1159 = -6.1108\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.011905786945 eV lamdba = +65.22 nm = +25.7441 = -6.7322\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 93 Omega = +19.211336758707 eV lamdba = +64.55 nm = +25.8424 = -6.6311\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 71.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 94 Omega = +19.360814596210 eV lamdba = +64.05 nm = +25.4592 = -6.0984\r\n", "T00 ERR ... HOMO-8 -> LUMO+5 : 60.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 95 Omega = +19.517878291841 eV lamdba = +63.53 nm = +26.2460 = -6.7282\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.560198389744 eV lamdba = +63.39 nm = +26.2802 = -6.7200\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 97 Omega = +19.772566156860 eV lamdba = +62.71 nm = +25.6085 = -5.8359\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 98 Omega = +19.847287691961 eV lamdba = +62.48 nm = +26.8900 = -7.0428\r\n", "T00 ERR ... HOMO-0 -> LUMO+14 : 57.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 99 Omega = +19.864089103092 eV lamdba = +62.42 nm = +26.1487 = -6.2846\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 96.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 100 Omega = +20.010598011392 eV lamdba = +61.97 nm = +26.9442 = -6.9336\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 87.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:24 Setup Full singlet hamiltonian \r\n", "T00 ERR ... 2026-10-5 7:13:24 Davidson Solver using 4 threads.\r\n", "T00 ERR ... 2026-10-5 7:13:24 Tolerance : 0.0001\r\n", "T00 ERR ... 2026-10-5 7:13:24 DPR Correction\r\n", "T00 ERR ... 2026-10-5 7:13:24 Matrix size : 1540x1540" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:24 iter\tSearch Space\tNorm" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:25 0 400 \t 2.11e-01 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:27 1 510 \t 8.78e-03 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:30 2 620 \t 3.04e-04 \t 95.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:32 3 625 \t 5.65e-05 \t 100.00% converged\r\n", "T00 ERR ... 2026-10-5 7:13:32 Davidson converged after 3 iterations.\r\n", "T00 ERR ... 2026-10-5 7:13:32-----------------------------------\r\n", "T00 ERR ... 2026-10-5 7:13:32- Davidson ran for 8.46secs.\r\n", "T00 ERR ... 2026-10-5 7:13:32-----------------------------------\r\n", "T00 ERR ... 2026-10-5 7:13:32 Solved BSE for singlets " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.264237402105 eV lamdba = +197.95 nm = +12.4746 = +0.6214 = -6.8318\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.7031 dy = +0.1607 dz = -0.2947 |d|^2 = +0.6070 f = +0.0932\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 85.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +6.449913657436 eV lamdba = +192.25 nm = +12.6388 = +1.1573 = -7.3463\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0030 dy = -0.7100 dz = -0.3801 |d|^2 = +0.6486 f = +0.1025\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +7.590974198459 eV lamdba = +163.35 nm = +13.7766 = +0.3288 = -6.5145\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.0063 dz = +0.0119 |d|^2 = +0.0002 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 96.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +7.681630203259 eV lamdba = +161.42 nm = +14.0647 = +0.3746 = -6.7577\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0013 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 98.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +8.277306605664 eV lamdba = +149.81 nm = +14.6116 = +0.5050 = -6.8393\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1058 dy = +0.1054 dz = -0.1974 |d|^2 = +0.0613 f = +0.0124\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +8.359254012919 eV lamdba = +148.34 nm = +14.5446 = +1.0461 = -7.2315\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0893 dy = +0.2482 dz = -0.4564 |d|^2 = +1.4566 f = +0.2983\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 79.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +8.566439232972 eV lamdba = +144.75 nm = +14.5647 = +0.8881 = -6.8863\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0017 dy = +0.6185 dz = +0.3310 |d|^2 = +0.4921 f = +0.1033\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +8.847528478289 eV lamdba = +140.15 nm = +14.6678 = +0.2893 = -6.1095\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0002 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +9.080457273914 eV lamdba = +136.56 nm = +15.3333 = +0.1939 = -6.4467\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 86.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +9.304978244589 eV lamdba = +133.26 nm = +14.8997 = +0.1243 = -5.7190\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0445 dy = +0.0441 dz = -0.0823 |d|^2 = +0.0107 f = +0.0024\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 11 Omega = +9.600298163405 eV lamdba = +129.16 nm = +16.1547 = +0.2707 = -6.8251\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0376 dy = +0.0406 dz = -0.0763 |d|^2 = +0.0089 f = +0.0021\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 90.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 12 Omega = +9.706915389732 eV lamdba = +127.74 nm = +15.8051 = +0.5305 = -6.6287\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0853 dy = -0.0867 dz = +0.1627 |d|^2 = +0.0413 f = +0.0098\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 82.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.707193857664 eV lamdba = +127.74 nm = +16.2437 = +0.3943 = -6.9308\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0308 dy = +0.0229 dz = -0.0422 |d|^2 = +0.0032 f = +0.0008\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 79.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 14 Omega = +10.142969179364 eV lamdba = +122.25 nm = +16.4332 = +1.1592 = -7.4494\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4247 dy = -0.0966 dz = +0.1774 |d|^2 = +0.2212 f = +0.0550\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 88.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 15 Omega = +10.346674740260 eV lamdba = +119.85 nm = +16.9270 = +0.3273 = -6.9076\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0015 dy = +0.0006 dz = +0.0010 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 75.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 16 Omega = +10.381999229221 eV lamdba = +119.44 nm = +16.0835 = +0.3180 = -6.0195\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0077 dy = -0.0070 dz = +0.0131 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 91.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 17 Omega = +10.532531918382 eV lamdba = +117.73 nm = +16.6670 = +0.1366 = -6.2710\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0024 dy = +0.0018 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 69.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 18 Omega = +10.962815538389 eV lamdba = +113.11 nm = +16.3732 = +0.0439 = -5.4543\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0002 dy = +0.0025 dz = +0.0014 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 96.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 19 Omega = +11.006527785873 eV lamdba = +112.66 nm = +17.2087 = +1.1842 = -7.3864\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.8917 dz = +0.4768 |d|^2 = +1.0224 f = +0.2757\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 86.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 20 Omega = +11.154471321906 eV lamdba = +111.17 nm = +16.8801 = +0.1937 = -5.9193\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0149 dz = -0.0334 |d|^2 = +0.0017 f = +0.0005\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 87.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 21 Omega = +11.354748889486 eV lamdba = +109.21 nm = +18.0580 = +0.4005 = -7.1037\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0002 dy = -0.0015 dz = -0.0008 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-3 -> LUMO+2 : 76.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 22 Omega = +11.436825272271 eV lamdba = +108.42 nm = +17.2435 = +0.3935 = -6.2002\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = -0.0006 dz = -0.0005 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 75.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 23 Omega = +11.638206039401 eV lamdba = +106.55 nm = +17.8937 = +0.3356 = -6.5911\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0044 dy = +0.0005 dz = -0.0022 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 91.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 24 Omega = +11.731877049100 eV lamdba = +105.69 nm = +17.2211 = +0.2546 = -5.7438\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0057 dy = +0.0046 dz = -0.0084 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 73.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 25 Omega = +11.735465095232 eV lamdba = +105.66 nm = +18.1915 = +0.4072 = -6.8632\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0921 dy = -0.0853 dz = +0.1711 |d|^2 = +0.0450 f = +0.0129\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 74.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +11.995319716832 eV lamdba = +103.37 nm = +17.5215 = +0.2258 = -5.7519\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0825 dy = +0.0712 dz = -0.1568 |d|^2 = +0.0365 f = +0.0107\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 86.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 27 Omega = +12.033017709304 eV lamdba = +103.05 nm = +18.3261 = +0.8039 = -7.0969\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0070 dy = -0.1861 dz = -0.0852 |d|^2 = +0.0420 f = +0.0124\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 88.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 28 Omega = +12.050634991382 eV lamdba = +102.90 nm = +17.9128 = +0.3946 = -6.2568\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0545 dy = -0.0130 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 58.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.370954150758 eV lamdba = +100.23 nm = +18.1245 = +0.3463 = -6.0998\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3711 dy = -0.0845 dz = +0.1556 |d|^2 = +0.1691 f = +0.0512\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 30 Omega = +12.410149172218 eV lamdba = +99.92 nm = +18.4757 = +0.3075 = -6.3731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0012 dy = +0.1348 dz = +0.0728 |d|^2 = +0.0235 f = +0.0071\r\n", "T00 ERR ... HOMO-3 -> LUMO+1 : 90.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 31 Omega = +12.530047386982 eV lamdba = +98.96 nm = +19.0207 = +0.2822 = -6.7728\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0321 dy = +0.0293 dz = -0.0569 |d|^2 = +0.0051 f = +0.0016\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 83.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 32 Omega = +13.031190740144 eV lamdba = +95.16 nm = +19.0117 = +0.5667 = -6.5472\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8981 dy = +0.2054 dz = -0.3770 |d|^2 = +0.9909 f = +0.3164\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 33 Omega = +13.196515348670 eV lamdba = +93.96 nm = +19.0340 = +0.2796 = -6.1171\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0510 dy = +0.0298 dz = -0.0702 |d|^2 = +0.0084 f = +0.0027\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 66.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 34 Omega = +13.218316761183 eV lamdba = +93.81 nm = +19.1139 = +0.9017 = -6.7972\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8637 dy = +0.1980 dz = -0.3642 |d|^2 = +0.9177 f = +0.2972\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 51.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 35 Omega = +13.457176882015 eV lamdba = +92.14 nm = +19.4583 = +0.2954 = -6.2965\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0503 dy = -0.0276 dz = +0.0561 |d|^2 = +0.0064 f = +0.0021\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 52.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 36 Omega = +13.490087539020 eV lamdba = +91.92 nm = +19.6583 = +0.3700 = -6.5382\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 98.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 37 Omega = +13.528868219382 eV lamdba = +91.66 nm = +19.2254 = +0.4886 = -6.1851\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = +0.1562 dz = +0.0837 |d|^2 = +0.0314 f = +0.0104\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 38 Omega = +13.587875587000 eV lamdba = +91.26 nm = +19.2770 = +0.7055 = -6.3946\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9297 dy = +0.2118 dz = -0.3901 |d|^2 = +1.0614 f = +0.3533\r\n", "T00 ERR ... HOMO-3 -> LUMO+3 : 90.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 39 Omega = +13.697516748243 eV lamdba = +90.53 nm = +19.8124 = +0.4023 = -6.5172\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1061 dy = +0.0965 dz = -0.1916 |d|^2 = +0.0573 f = +0.0192\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 76.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 40 Omega = +13.815404376991 eV lamdba = +89.75 nm = +19.2515 = +0.3381 = -5.7743\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0019 dy = -0.1558 dz = -0.0826 |d|^2 = +0.0311 f = +0.0105\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 41 Omega = +13.838350602118 eV lamdba = +89.61 nm = +19.8422 = +0.2385 = -6.2423\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0080 dy = -0.0047 dz = -0.0223 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 84.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 42 Omega = +14.107338280418 eV lamdba = +87.90 nm = +20.0058 = +0.5220 = -6.4205\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9798 dy = -0.2244 dz = +0.4117 |d|^2 = +1.1798 f = +0.4078\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 43 Omega = +14.230331552604 eV lamdba = +87.14 nm = +20.1734 = +0.7109 = -6.6540\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0037 dy = -0.9789 dz = -0.5222 |d|^2 = +1.2310 f = +0.4292\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 81.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 44 Omega = +14.401196084257 eV lamdba = +86.10 nm = +20.3321 = +0.9165 = -6.8474\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0057 dy = -1.3381 dz = -0.7170 |d|^2 = +2.3047 f = +0.8132\r\n", "T00 ERR ... HOMO-6 -> LUMO+3 : 67.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 45 Omega = +14.596671382188 eV lamdba = +84.95 nm = +19.8759 = +0.2603 = -5.5395\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0022 dy = +0.3797 dz = +0.2037 |d|^2 = +0.1856 f = +0.0664\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 75.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 46 Omega = +14.645967380503 eV lamdba = +84.66 nm = +20.8295 = +0.3045 = -6.4880\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = -0.0008 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 91.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.765335823955 eV lamdba = +83.98 nm = +20.7538 = +0.5189 = -6.5074\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0067 dy = +0.5668 dz = +0.3059 |d|^2 = +0.4149 f = +0.1501\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 64.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 48 Omega = +14.775167639700 eV lamdba = +83.92 nm = +20.1453 = +0.3161 = -5.6862\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5561 dy = +0.1320 dz = -0.2307 |d|^2 = +0.3799 f = +0.1375\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.808263914574 eV lamdba = +83.74 nm = +20.3383 = +0.1633 = -5.6933\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0190 dy = +0.0146 dz = -0.0034 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 90.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 50 Omega = +14.932008218488 eV lamdba = +83.04 nm = +21.0555 = +0.4264 = -6.5499\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1654 dy = +0.1644 dz = -0.3064 |d|^2 = +0.1483 f = +0.0542\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 65.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.193718365899 eV lamdba = +81.61 nm = +20.7692 = +0.4078 = -5.9833\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0015 dy = +0.3052 dz = +0.1640 |d|^2 = +0.1200 f = +0.0447\r\n", "T00 ERR ... HOMO-3 -> LUMO+5 : 83.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 52 Omega = +15.243676988165 eV lamdba = +81.35 nm = +20.8530 = +0.4300 = -6.0394\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4826 dy = +0.1098 dz = -0.2026 |d|^2 = +0.2860 f = +0.1068\r\n", "T00 ERR ... HOMO-4 -> LUMO+5 : 94.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 53 Omega = +15.352159128231 eV lamdba = +80.77 nm = +21.3482 = +0.4792 = -6.4753\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1459 dy = -0.1443 dz = +0.2689 |d|^2 = +0.1144 f = +0.0430\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 70.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 54 Omega = +15.389211993050 eV lamdba = +80.58 nm = +21.6979 = +0.2616 = -6.5703\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0177 dz = -0.0090 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 79.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 55 Omega = +15.488472824273 eV lamdba = +80.06 nm = +21.4250 = +0.8531 = -6.7897\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0049 dy = +1.2945 dz = +0.6916 |d|^2 = +2.1540 f = +0.8174\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 81.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 56 Omega = +15.634403110003 eV lamdba = +79.31 nm = +21.3198 = +0.1663 = -5.8518\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0107 dy = -0.0152 dz = -0.0143 |d|^2 = +0.0005 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 52.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 57 Omega = +15.766635400458 eV lamdba = +78.65 nm = +21.5428 = +0.4585 = -6.2346\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0245 dy = +0.0006 dz = +0.0137 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 60.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 58 Omega = +15.833871900310 eV lamdba = +78.31 nm = +21.5464 = +0.6452 = -6.3577\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5755 dy = -0.1300 dz = +0.2401 |d|^2 = +0.4058 f = +0.1574\r\n", "T00 ERR ... HOMO-4 -> LUMO+6 : 70.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 59 Omega = +15.979380180874 eV lamdba = +77.60 nm = +21.3089 = +0.2475 = -5.5771\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1046 dy = +0.0889 dz = -0.2125 |d|^2 = +0.0640 f = +0.0250\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 90.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 60 Omega = +16.183815395286 eV lamdba = +76.62 nm = +22.0589 = +0.7976 = -6.6727\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1728 dy = +0.0374 dz = -0.0705 |d|^2 = +0.0362 f = +0.0144\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 54.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 61 Omega = +16.228945990535 eV lamdba = +76.41 nm = +22.0370 = +0.3747 = -6.1828\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = -0.0821 dz = -0.0462 |d|^2 = +0.0089 f = +0.0035\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 77.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 62 Omega = +16.245992541340 eV lamdba = +76.33 nm = +21.7581 = +0.5033 = -6.0154\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1810 dy = +0.0432 dz = -0.0767 |d|^2 = +0.0405 f = +0.0161\r\n", "T00 ERR ... HOMO-6 -> LUMO+5 : 66.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 63 Omega = +16.277324763332 eV lamdba = +76.18 nm = +22.0083 = +0.5923 = -6.3233\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0046 dy = -0.7966 dz = -0.4226 |d|^2 = +0.8131 f = +0.3243\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 58.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 64 Omega = +16.682186176700 eV lamdba = +74.33 nm = +22.9053 = +0.4006 = -6.6237\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0006 dy = +0.0002 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 96.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 65 Omega = +16.792342759207 eV lamdba = +73.84 nm = +22.2106 = +0.2558 = -5.6740\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.7404 dy = +0.1695 dz = -0.3100 |d|^2 = +0.6731 f = +0.2769\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 80.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 66 Omega = +16.956061531068 eV lamdba = +73.13 nm = +22.6573 = +0.3788 = -6.0801\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0016 dy = -0.0267 dz = -0.0148 |d|^2 = +0.0009 f = +0.0004\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 64.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 67 Omega = +16.973968222435 eV lamdba = +73.05 nm = +22.7831 = +0.5098 = -6.3189\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6460 dy = -0.1469 dz = +0.2697 |d|^2 = +0.5116 f = +0.2127\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 59.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.207184702006 eV lamdba = +72.06 nm = +23.0516 = +0.4696 = -6.3140\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0014 dy = +0.0593 dz = +0.0339 |d|^2 = +0.0047 f = +0.0020\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 76.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 69 Omega = +17.285246278619 eV lamdba = +71.74 nm = +23.2217 = +0.9935 = -6.9300\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1773 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 72.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 70 Omega = +17.334399387998 eV lamdba = +71.53 nm = +23.6183 = +0.2020 = -6.4860\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0003 dy = +0.0004 dz = -0.0006 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 97.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 71 Omega = +17.450606169662 eV lamdba = +71.06 nm = +22.8599 = +0.2423 = -5.6516\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4703 dy = +0.1072 dz = -0.1966 |d|^2 = +0.2713 f = +0.1160\r\n", "T00 ERR ... HOMO-7 -> LUMO+3 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 72 Omega = +17.506590834222 eV lamdba = +70.83 nm = +23.4278 = +0.5779 = -6.4991\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6565 dy = -0.1501 dz = +0.2752 |d|^2 = +0.5293 f = +0.2270\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 73 Omega = +17.657857668515 eV lamdba = +70.22 nm = +23.9667 = +0.4750 = -6.7839\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0197 dy = -0.0062 dz = +0.0331 |d|^2 = +0.0015 f = +0.0007\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 67.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 74 Omega = +17.831235618897 eV lamdba = +69.54 nm = +23.8680 = +1.1226 = -7.1593\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4495 dy = +0.4500 dz = -0.8345 |d|^2 = +1.1009 f = +0.4809\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 64.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 75 Omega = +18.021366139690 eV lamdba = +68.81 nm = +23.8685 = +1.1170 = -6.9641\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0230 dy = +0.2332 dz = -0.4273 |d|^2 = +1.2835 f = +0.5667\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 76 Omega = +18.126621629167 eV lamdba = +68.41 nm = +24.4261 = +0.5422 = -6.8417\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0043 dy = -0.6939 dz = -0.3705 |d|^2 = +0.6187 f = +0.2748\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 74.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 77 Omega = +18.279694328189 eV lamdba = +67.83 nm = +24.1659 = +0.5398 = -6.4259\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1551 dy = +0.0695 dz = -0.1355 |d|^2 = +0.0472 f = +0.0212\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 78 Omega = +18.283895379923 eV lamdba = +67.82 nm = +24.4137 = +0.2226 = -6.3524\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1788 dy = -0.1113 dz = +0.2315 |d|^2 = +0.0979 f = +0.0439\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 75.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 79 Omega = +18.471482040901 eV lamdba = +67.13 nm = +24.1640 = +0.7619 = -6.4545\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1405 dy = +0.0312 dz = -0.0594 |d|^2 = +0.0243 f = +0.0110\r\n", "T00 ERR ... HOMO-8 -> LUMO+3 : 66.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 80 Omega = +18.501538813980 eV lamdba = +67.02 nm = +24.0077 = +0.3436 = -5.8498\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0023 dy = -0.0554 dz = -0.0284 |d|^2 = +0.0039 f = +0.0018\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 76.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 81 Omega = +18.553048399705 eV lamdba = +66.84 nm = +24.9002 = +0.2396 = -6.5867\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0006 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 82 Omega = +18.556250512192 eV lamdba = +66.82 nm = +24.3740 = +0.2909 = -6.1086\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = +0.0364 dz = +0.0211 |d|^2 = +0.0018 f = +0.0008\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 75.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 83 Omega = +18.916738102847 eV lamdba = +65.55 nm = +24.8667 = +0.3756 = -6.3257\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0011 dy = +0.4147 dz = +0.2213 |d|^2 = +0.2209 f = +0.1024\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +18.980755117497 eV lamdba = +65.33 nm = +24.7637 = +0.5800 = -6.3630\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5737 dy = -0.1298 dz = +0.2409 |d|^2 = +0.4040 f = +0.1879\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 81.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 85 Omega = +19.037189186147 eV lamdba = +65.14 nm = +24.5114 = +0.2314 = -5.7056\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0018 dy = +0.4329 dz = +0.2320 |d|^2 = +0.2412 f = +0.1125\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 68.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 86 Omega = +19.339055660408 eV lamdba = +64.12 nm = +25.6215 = +0.7313 = -7.0137\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0460 dy = -0.0447 dz = +0.0847 |d|^2 = +0.0113 f = +0.0054\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 97.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 87 Omega = +19.377019205097 eV lamdba = +63.99 nm = +24.9607 = +0.5101 = -6.0938\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = +0.2146 dz = +0.1149 |d|^2 = +0.0592 f = +0.0281\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 88 Omega = +19.388362348746 eV lamdba = +63.96 nm = +25.4772 = +1.0185 = -7.1073\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0008 dy = -0.0019 dz = -0.0014 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 94.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 89 Omega = +19.431040527805 eV lamdba = +63.82 nm = +25.0604 = +0.5646 = -6.1939\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0018 dy = +0.5796 dz = +0.3099 |d|^2 = +0.4320 f = +0.2057\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 69.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 90 Omega = +19.598345663745 eV lamdba = +63.27 nm = +25.6656 = +0.2687 = -6.3360\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0109 dy = -0.0007 dz = -0.0059 |d|^2 = +0.0002 f = +0.0001\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 91 Omega = +19.739489139639 eV lamdba = +62.82 nm = +25.5646 = +0.5679 = -6.3931\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4903 dy = +0.1116 dz = -0.2060 |d|^2 = +0.2953 f = +0.1428\r\n", "T00 ERR ... HOMO-7 -> LUMO+7 : 53.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 92 Omega = +19.950710170976 eV lamdba = +62.15 nm = +25.8274 = +0.3182 = -6.1949\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0016 dy = +0.0274 dz = +0.0137 |d|^2 = +0.0009 f = +0.0005\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 58.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 93 Omega = +19.984014676219 eV lamdba = +62.05 nm = +25.5232 = +0.2038 = -5.7430\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1065 dy = +0.0232 dz = -0.0452 |d|^2 = +0.0139 f = +0.0068\r\n", "T00 ERR ... HOMO-9 -> LUMO+5 : 59.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.081596091524 eV lamdba = +61.75 nm = +25.9220 = +0.3687 = -6.2091\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0172 dy = -0.3723 dz = -0.2081 |d|^2 = +0.1822 f = +0.0896\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 95 Omega = +20.083386584526 eV lamdba = +61.74 nm = +26.4329 = +0.4895 = -6.8391\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3753 dy = +0.1013 dz = -0.1488 |d|^2 = +0.1732 f = +0.0852\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 70.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 96 Omega = +20.203845219262 eV lamdba = +61.37 nm = +26.1542 = +0.5278 = -6.4782\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0415 dy = +0.0101 dz = -0.0174 |d|^2 = +0.0021 f = +0.0011\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 97 Omega = +20.419554327666 eV lamdba = +60.73 nm = +26.7498 = +0.3175 = -6.6477\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1120 dy = -0.1105 dz = +0.2061 |d|^2 = +0.0672 f = +0.0336\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 95.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 98 Omega = +20.508838531089 eV lamdba = +60.46 nm = +26.0099 = +0.6203 = -6.1213\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0025 dy = -0.6918 dz = -0.3707 |d|^2 = +0.6160 f = +0.3095\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 99 Omega = +20.515039747798 eV lamdba = +60.44 nm = +26.4583 = +0.1628 = -6.1061\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = +0.0192 dz = +0.0108 |d|^2 = +0.0005 f = +0.0002\r\n", "T00 ERR ... HOMO-0 -> LUMO+13 : 81.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 100 Omega = +20.594078722341 eV lamdba = +60.21 nm = +26.6932 = +0.6503 = -6.7494\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1274 dy = -0.0296 dz = +0.0526 |d|^2 = +0.0199 f = +0.0100\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 69.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:33 BSE calculation took 16.7 seconds.\r\n", "T00 ERR ... 2026-10-5 7:13:33 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", "T00 ERR ... 2026-10-5 7:13:33 Evaluating staticregion 1\r\n", "T00 ERR ... 2026-10-5 7:13:33 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 1=> [50%] \r\n", "T00 ERR ... Initial state: s1\r\n", "T00 ERR ... Using overlap filter with threshold 0.8" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.27e-14\r\n", "T00 ERR ... 2026-10-5 7:13:33 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", "T00 ERR ... 2026-10-5 7:13:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", "T00 ERR ... 2026-10-5 7:13:33 --Inter Region SCF Iteration 1 of 1\r\n", "T00 ERR ... 2026-10-5 7:13:33 Evaluating qmregion 0\r\n", "T00 ERR ... 2026-10-5 7:13:33 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", "T00 ERR ... 2026-10-5 7:13:33 Using 4 threads\r\n", "T00 ERR ... 2026-10-5 7:13:33 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", "T00 ERR ... S +9.4238 +6.1259 +8.2255\r\n", "T00 ERR ... C +8.4019 +7.4292 +8.3679\r\n", "T00 ERR ... C +7.2542 +7.2442 +7.6483\r\n", "T00 ERR ... H +6.4443 +5.6423 +6.3555\r\n", "T00 ERR ... H +8.6517 +4.3152 +6.8421\r\n", "T00 ERR ... H +8.6666 +8.2851 +8.9679\r\n", "T00 ERR ... H +6.4528 +7.9674 +7.5999\r\n", "T00 ERR ... 2026-10-5 7:13:33 Loaded DFT Basis Set 3-21G with 57 functions\r\n", "T00 ERR ... 2026-10-5 7:13:33 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", "T00 ERR ... 2026-10-5 7:13:33 Total number of electrons: 44 (charge=0, multiplicity=1, alpha=22, beta=22, docc=22, socc=0)\r\n", "T00 ERR ... 2026-10-5 7:13:33 Smallest value of AOOverlap matrix is 0.00447\r\n", "T00 ERR ... 2026-10-5 7:13:33 Removed 0 basisfunction from inverse overlap matrix (threshold 1e-08)\r\n", "T00 ERR ... 2026-10-5 7:13:33 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", "T00 ERR ... \t\t ADIIS start: 0.8\r\n", "T00 ERR ... \t\t DIIS start: 0.002\r\n", "T00 ERR ... \t\t Deleting oldest element from DIIS hist\r\n", "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", "T00 ERR ... \t\t Mixing end: 0.8\r\n", "T00 ERR ... \t\t Energy reset [Ha]: 1" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:33 Setup invariant parts of Electron Repulsion integrals \r\n", "T00 ERR ... 2026-10-5 7:13:33 DFT dimensions: 57 basis functions, 4 threads\r\n", "T00 ERR ... 2026-10-5 7:13:33 RI: 310 aux functions (0 removed from the metric); stored 3c tensor 0.00374 GB (97.9% of the pairs at ri_pair_threshold 1e-10); J/K scratch up to about 0.000387 GB\r\n", "T00 ERR ... 2026-10-5 7:13:33 Resident memory after setup: 0.142 GB\r\n", "T00 ERR ... 2026-10-5 7:13:33 Constructed independent particle hamiltonian \r\n", "T00 ERR ... 2026-10-5 7:13:33 Nuclear Repulsion Energy is 206.268375\r\n", "T00 ERR ... 2026-10-5 7:13:33 2952 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +18.3248 +17.5402 +34.3429 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +18.6044 +20.1066 +34.4454 -0.2050 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... S +19.9384 +21.2191 +31.8282 +0.0544 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +20.1814 +18.3822 +30.5016 -0.2103 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +19.2431 +16.5358 +32.0461 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +17.5001 +16.4283 +35.8441 +0.1456 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +18.0681 +21.3472 +35.9703 +0.1845 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +20.9951 +18.1473 +28.6482 +0.1868 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +19.2147 +14.5535 +31.5568 +0.1459 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +22.0335 +20.1542 +41.4765 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +24.5937 +19.9804 +41.1755 -0.2050 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... S +25.4180 +17.2059 +39.9548 +0.0544 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +22.4578 +16.1682 +39.7901 -0.2103 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +20.7895 +17.9342 +40.6696 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +21.0903 +21.7964 +42.2403 +0.1456 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +25.9897 +21.3919 +41.6348 +0.1845 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +22.0255 +14.3148 +39.0618 +0.1868 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +18.7681 +17.6521 +40.7346 +0.1459 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +19.6078 +24.7292 +52.6320 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +17.8102 +23.8265 +51.0106 -0.2050 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... S +17.9392 +25.2838 +48.2309 +0.0544 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +20.3405 +27.1237 +49.0766 -0.2103 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +21.0815 +26.6494 +51.5058 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +19.8589 +24.0473 +54.5404 +0.1456 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +16.4375 +22.3660 +51.3779 +0.1845 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +21.1346 +28.4863 +47.7863 +0.1868 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +22.6095 +27.6321 +52.4382 +0.1459 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +13.7490 +21.8636 +57.0755 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +11.4881 +22.6596 +56.1111 -0.2050 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... S +10.5463 +20.8289 +53.7387 +0.0544 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +13.0627 +18.9570 +53.9144 -0.2103 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +14.6661 +19.7073 +55.7963 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +14.7065 +22.7824 +58.6276 +0.1456 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +10.3742 +24.2506 +56.7277 +0.1845 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +13.2959 +17.3766 +52.6495 +0.1868 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +16.4186 +18.7575 +56.2394 +0.1459 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +9.8084 +9.6993 -7.8205 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +12.3580 +10.1170 -7.8452 -0.2050 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... S +13.1603 +12.1731 -10.0803 +0.0544 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +10.2040 +12.5665 -11.0662 -0.2103 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +8.5538 +11.1258 -9.6962 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +8.8798 +8.4293 -6.5187 +0.1456 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +13.7584 +9.2792 -6.6249 +0.1845 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +9.7606 +13.8276 -12.6041 +0.1868 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +6.5380 +11.0918 -10.0204 +0.1459 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +18.5877 +16.1643 -12.6076 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +18.4913 +17.8258 -10.6313 -0.2050 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... S +20.4334 +20.2534 -11.0799 +0.0544 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +21.4437 +19.1954 -13.8596 -0.2103 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +20.3070 +16.9618 -14.4877 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... ... (2902 sites not displayed)\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:33 Filled DFT external multipole potential matrix\r\n", "T00 ERR ... 2026-10-5 7:13:33 Nuclei-external site interaction energy 0.0020705494\r\n", "T00 ERR ... 2026-10-5 7:13:33 Using hybrid functional with alpha=0.25" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:33 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", "T00 ERR ... 2026-10-5 7:13:33 Setup Initial Guess using: atom\r\n", "T00 ERR ... 2026-10-5 7:13:33 Calculating atom density for C" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:33 Calculating atom density for S" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:33 Calculating atom density for H" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "T00 ERR ... 2026-10-5 7:13:33 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:33 Iteration 1 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:33 Total Energy -550.102016765\r\n", "T00 ERR ... 2026-10-5 7:13:33 DIIs error 0.198011279301\r\n", "T00 ERR ... 2026-10-5 7:13:33 Delta Etot 0\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:33 Iteration 2 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:33 Total Energy -550.159917404\r\n", "T00 ERR ... 2026-10-5 7:13:33 DIIs error 0.125323869904\r\n", "T00 ERR ... 2026-10-5 7:13:33 Delta Etot -0.0579006392046\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:33 Iteration 3 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:34 Total Energy -550.189617066\r\n", "T00 ERR ... 2026-10-5 7:13:34 DIIs error 0.0828349719046\r\n", "T00 ERR ... 2026-10-5 7:13:34 Delta Etot -0.0296996618072\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:34 Iteration 4 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:34 Total Energy -550.248991824\r\n", "T00 ERR ... 2026-10-5 7:13:34 DIIs error 0.0164543393593\r\n", "T00 ERR ... 2026-10-5 7:13:34 Delta Etot -0.0593747580224\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:34 Iteration 5 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:34 Total Energy -550.249529813\r\n", "T00 ERR ... 2026-10-5 7:13:34 DIIs error 0.0142778591208\r\n", "T00 ERR ... 2026-10-5 7:13:34 Delta Etot -0.000537989178611\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:34 Iteration 6 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:34 Total Energy -550.251527239\r\n", "T00 ERR ... 2026-10-5 7:13:34 DIIs error 0.00331031794825\r\n", "T00 ERR ... 2026-10-5 7:13:34 Delta Etot -0.00199742515474\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:34 Iteration 7 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:34 Total Energy -550.251375858\r\n", "T00 ERR ... 2026-10-5 7:13:34 DIIs error 0.00450661091063\r\n", "T00 ERR ... 2026-10-5 7:13:34 Delta Etot 0.00015138089077\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:34 Iteration 8 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:34 Total Energy -550.251638697\r\n", "T00 ERR ... 2026-10-5 7:13:34 DIIs error 0.000869433675175\r\n", "T00 ERR ... 2026-10-5 7:13:34 Delta Etot -0.000262838831759\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:34 Iteration 9 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:34 Total Energy -550.251646291\r\n", "T00 ERR ... 2026-10-5 7:13:34 DIIs error 1.66718440977e-05\r\n", "T00 ERR ... 2026-10-5 7:13:34 Delta Etot -7.5947791629e-06\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:34 Iteration 10 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:34 Total Energy -550.251646294\r\n", "T00 ERR ... 2026-10-5 7:13:34 DIIs error 5.66410017762e-06\r\n", "T00 ERR ... 2026-10-5 7:13:34 Delta Etot -2.92345703201e-09\r\n", "T00 ERR ... " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:34 Iteration 11 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:34 Total Energy -550.251646294\r\n", "T00 ERR ... 2026-10-5 7:13:34 DIIs error 4.40119634531e-06\r\n", "T00 ERR ... 2026-10-5 7:13:34 Delta Etot -1.54500412464e-10\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:34 Iteration 12 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:34 Total Energy -550.251646295\r\n", "T00 ERR ... 2026-10-5 7:13:34 DIIs error 3.96629336037e-07\r\n", "T00 ERR ... 2026-10-5 7:13:34 Delta Etot -1.65414348885e-10\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:34 Iteration 13 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:34 Total Energy -550.251646295\r\n", "T00 ERR ... 2026-10-5 7:13:34 DIIs error 2.91443764552e-08\r\n", "T00 ERR ... 2026-10-5 7:13:34 Delta Etot -1.81898940355e-12\r\n", "T00 ERR ... 2026-10-5 7:13:34 Total Energy has converged to -1.8189894e-12[Ha] after 13 iterations. DIIS error is converged up to 2.91443765e-08\r\n", "T00 ERR ... 2026-10-5 7:13:34 Final Single Point Energy -550.251646295 Ha\r\n", "T00 ERR ... 2026-10-5 7:13:34 Final Local Exc contribution -36.7141805076 Ha\r\n", "T00 ERR ... 2026-10-5 7:13:34 Final Non Local Ex contribution -11.5452624659 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9723078309\r\n", "T00 ERR ... 1 2 -10.2032400619\r\n", "T00 ERR ... 2 2 -10.2023544652\r\n", "T00 ERR ... 3 2 -10.1803336387\r\n", "T00 ERR ... 4 2 -10.1790632364\r\n", "T00 ERR ... 5 2 -7.9919568937\r\n", "T00 ERR ... 6 2 -5.9016303960\r\n", "T00 ERR ... 7 2 -5.8967177781\r\n", "T00 ERR ... 8 2 -5.8919200137\r\n", "T00 ERR ... 9 2 -0.9472522833\r\n", "T00 ERR ... 10 2 -0.7714496463\r\n", "T00 ERR ... 11 2 -0.7557864282\r\n", "T00 ERR ... 12 2 -0.5806225852\r\n", "T00 ERR ... 13 2 -0.5794326007\r\n", "T00 ERR ... 14 2 -0.5384359640\r\n", "T00 ERR ... 15 2 -0.4327963488\r\n", "T00 ERR ... 16 2 -0.4115911656\r\n", "T00 ERR ... 17 2 -0.4076589868\r\n", "T00 ERR ... 18 2 -0.4072282722\r\n", "T00 ERR ... 19 2 -0.3558393415\r\n", "T00 ERR ... 20 2 -0.2670710532\r\n", "T00 ERR ... 21 2 -0.2509345346\r\n", "T00 ERR ... 22 0 +0.0056571940\r\n", "T00 ERR ... 23 0 +0.0867531946\r\n", "T00 ERR ... 24 0 +0.0870268016\r\n", "T00 ERR ... 25 0 +0.1378037099\r\n", "T00 ERR ... 26 0 +0.1496892581\r\n", "T00 ERR ... 27 0 +0.1945517550\r\n", "T00 ERR ... 28 0 +0.2227581085\r\n", "T00 ERR ... 29 0 +0.2321638210\r\n", "T00 ERR ... 30 0 +0.3044052462\r\n", "T00 ERR ... 31 0 +0.3734546406\r\n", "T00 ERR ... 32 0 +0.4525747273\r\n", "T00 ERR ... 33 0 +0.4815504590\r\n", "T00 ERR ... 34 0 +0.5291839931\r\n", "T00 ERR ... 35 0 +0.5513239700\r\n", "T00 ERR ... 36 0 +0.5680135644\r\n", "T00 ERR ... 37 0 +0.7010333633\r\n", "T00 ERR ... 38 0 +0.7462432485\r\n", "T00 ERR ... 39 0 +0.7524932566\r\n", "T00 ERR ... 40 0 +0.7610971659\r\n", "T00 ERR ... 41 0 +0.7848198253\r\n", "T00 ERR ... 42 0 +0.8213619663\r\n", "T00 ERR ... 43 0 +0.8391557913\r\n", "T00 ERR ... 44 0 +0.8586635925\r\n", "T00 ERR ... 45 0 +1.0090351352\r\n", "T00 ERR ... 46 0 +1.0276061532\r\n", "T00 ERR ... 47 0 +1.0469153570\r\n", "T00 ERR ... 48 0 +1.0811167459\r\n", "T00 ERR ... 49 0 +1.0847244862\r\n", "T00 ERR ... 50 0 +1.2748601099\r\n", "T00 ERR ... 51 0 +1.3650909366\r\n", "T00 ERR ... 52 0 +1.4129245130\r\n", "T00 ERR ... 53 0 +1.4372408780\r\n", "T00 ERR ... 54 0 +1.6255836440\r\n", "T00 ERR ... 55 0 +1.8651641972\r\n", "T00 ERR ... 56 0 +1.9759184858\r\n", "T00 ERR ... 2026-10-5 7:13:34 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.2442868775\r\n", "\t\t dy=0.046131004929\r\n", "\t\t dz=-0.127185039212\r\n", "T00 ERR ... DFT timing summary (wall clock)\r\n", "T00 ERR ... part calls time [s] per call %\r\n", "T00 ERR ... setup: overlap, S^-1/2 1 0.00 0.001 0.0\r\n", "T00 ERR ... setup: RI metric V^-1/2 1 0.03 0.027 1.6\r\n", "T00 ERR ... setup: RI 3c integrals 1 0.02 0.024 1.4\r\n", "T00 ERR ... setup: one-electron H0 1 0.00 0.001 0.1\r\n", "T00 ERR ... setup: external multipoles 1 0.21 0.212 12.5\r\n", "T00 ERR ... setup: XC grid 1 0.10 0.096 5.7\r\n", "T00 ERR ... guess: atomic densities 1 0.23 0.233 13.8\r\n", "T00 ERR ... Vxc 14 0.99 0.071 58.6\r\n", "T00 ERR ... J (RI) 14 0.00 0.000 0.2\r\n", "T00 ERR ... K (RI, from density matrix) 4 0.02 0.005 1.3\r\n", "T00 ERR ... DIIS/ADIIS + diagonalisation 13 0.01 0.001 0.8\r\n", "T00 ERR ... K (RI, from occupied MOs) 10 0.03 0.003 1.8\r\n", "T00 ERR ... not itemised 0.04 2.2\r\n", "T00 ERR ... total 1.69\r\n", "T00 ERR ... 2026-10-5 7:13:34 Peak resident memory of this process so far: 0.221 GB\r\n", "T00 ERR ... Writing result to temp.orb\r\n", "T00 ERR ... 2026-10-5 7:13:34 DFT calculation took 1.7 seconds.\r\n", "T00 ERR ... 2026-10-5 7:13:34 RPA level range [0:56]\r\n", "T00 ERR ... 2026-10-5 7:13:34 GW level range [0:56]\r\n", "T00 ERR ... 2026-10-5 7:13:34 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", "T00 ERR ... 2026-10-5 7:13:34 BSE Hamiltonian has size 1540x1540\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", "T00 ERR ... Tasks: \r\n", "T00 ERR ... GW \r\n", "T00 ERR ... singlets \r\n", "T00 ERR ... triplets \r\n", "T00 ERR ... Sigma integration: ppm\r\n", "T00 ERR ... eta: 0.001\r\n", "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP full window half-width: 0.75\r\n", "T00 ERR ... QP dense spacing: 0.002\r\n", "T00 ERR ... QP adaptive shell width: 0.025\r\n", "T00 ERR ... QP adaptive shell count: 0\r\n", "T00 ERR ... QP root finder: bisection\r\n", "T00 ERR ... 2026-10-5 7:13:34 Using 4 threads\r\n", "T00 ERR ... 2026-10-5 7:13:34 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... 2026-10-5 7:13:34 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 7.2498 5.9987 6.9816\r\n", "T00 ERR ... 1 C 8.3941 5.2905 7.2231\r\n", "T00 ERR ... 2 S 9.4238 6.1259 8.2255\r\n", "T00 ERR ... 3 C 8.4019 7.4292 8.3679\r\n", "T00 ERR ... 4 C 7.2542 7.2442 7.6483\r\n", "T00 ERR ... 5 H 6.4443 5.6423 6.3555\r\n", "T00 ERR ... 6 H 8.6517 4.3152 6.8421\r\n", "T00 ERR ... 7 H 8.6666 8.2851 8.9679\r\n", "T00 ERR ... 8 H 6.4528 7.9674 7.5999\r\n", "T00 ERR ... 2026-10-5 7:13:34 DFT data was created by xtp\r\n", "T00 ERR ... 2026-10-5 7:13:34 Loaded DFT Basis Set 3-21G\r\n", "T00 ERR ... 2026-10-5 7:13:34 Filled DFT Basis of size 57\r\n", "T00 ERR ... 2026-10-5 7:13:34 Loaded Auxbasis Set aux-def2-svp\r\n", "T00 ERR ... 2026-10-5 7:13:34 Filled Auxbasis of size 310\r\n", "T00 ERR ... 2026-10-5 7:13:34 Calculating Mmn (3-center-repulsion x orbitals) " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:34 Calculated Mmn (3-center-repulsion x orbitals) " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:35 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:35 Set hybrid exchange factor: 0.25\r\n", "T00 ERR ... 2026-10-5 7:13:35 Calculated exchange-correlation expectation values \r\n", "T00 ERR ... 2026-10-5 7:13:35 Calculated Hartree exchange contribution\r\n", "T00 ERR ... 2026-10-5 7:13:35 Scissor shifting DFT energies by: 0 Hrt" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.166652 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = +1.7640 GWA = -89.6465\r\n", "T00 ERR ... Level = 1 DFT = -10.2032 VXC = -1.7037 S-X = -2.6702 S-C = +0.6561 GWA = -10.5137\r\n", "T00 ERR ... Level = 2 DFT = -10.2024 VXC = -1.7037 S-X = -2.6703 S-C = +0.6558 GWA = -10.5131\r\n", "T00 ERR ... Level = 3 DFT = -10.1803 VXC = -1.7034 S-X = -2.6695 S-C = +0.6379 GWA = -10.5086\r\n", "T00 ERR ... Level = 4 DFT = -10.1791 VXC = -1.7038 S-X = -2.6706 S-C = +0.6378 GWA = -10.5080\r\n", "T00 ERR ... Level = 5 DFT = -7.9920 VXC = -1.5790 S-X = -2.5124 S-C = +0.5135 GWA = -8.4118\r\n", "T00 ERR ... Level = 6 DFT = -5.9016 VXC = -1.5781 S-X = -2.1975 S-C = +0.4097 GWA = -6.1114\r\n", "T00 ERR ... Level = 7 DFT = -5.8967 VXC = -1.5795 S-X = -2.2026 S-C = +0.4115 GWA = -6.1084\r\n", "T00 ERR ... Level = 8 DFT = -5.8919 VXC = -1.5816 S-X = -2.2056 S-C = +0.4157 GWA = -6.1002\r\n", "T00 ERR ... Level = 9 DFT = -0.9473 VXC = -0.4799 S-X = -0.7210 S-C = +0.2330 GWA = -0.9553\r\n", "T00 ERR ... Level = 10 DFT = -0.7714 VXC = -0.4803 S-X = -0.6937 S-C = +0.1704 GWA = -0.8145\r\n", "T00 ERR ... Level = 11 DFT = -0.7558 VXC = -0.4745 S-X = -0.6891 S-C = +0.1622 GWA = -0.8082\r\n", "T00 ERR ... Level = 12 DFT = -0.5806 VXC = -0.4482 S-X = -0.6076 S-C = +0.0985 GWA = -0.6415\r\n", "T00 ERR ... Level = 13 DFT = -0.5794 VXC = -0.4493 S-X = -0.6150 S-C = +0.1052 GWA = -0.6400\r\n", "T00 ERR ... Level = 14 DFT = -0.5384 VXC = -0.4240 S-X = -0.5776 S-C = +0.0927 GWA = -0.5993\r\n", "T00 ERR ... Level = 15 DFT = -0.4328 VXC = -0.4384 S-X = -0.5649 S-C = +0.0647 GWA = -0.4946\r\n", "T00 ERR ... Level = 16 DFT = -0.4116 VXC = -0.3868 S-X = -0.5023 S-C = +0.0723 GWA = -0.4548\r\n", "T00 ERR ... Level = 17 DFT = -0.4077 VXC = -0.4430 S-X = -0.5578 S-C = +0.0566 GWA = -0.4659\r\n", "T00 ERR ... Level = 18 DFT = -0.4072 VXC = -0.4460 S-X = -0.5653 S-C = +0.0613 GWA = -0.4652\r\n", "T00 ERR ... Level = 19 DFT = -0.3558 VXC = -0.4414 S-X = -0.5429 S-C = +0.0525 GWA = -0.4049\r\n", "T00 ERR ... Level = 20 DFT = -0.2671 VXC = -0.3973 S-X = -0.4664 S-C = +0.0271 GWA = -0.3090\r\n", "T00 ERR ... HOMO = 21 DFT = -0.2509 VXC = -0.3914 S-X = -0.4595 S-C = +0.0212 GWA = -0.2978\r\n", "T00 ERR ... LUMO = 22 DFT = +0.0057 VXC = -0.3946 S-X = -0.2490 S-C = -0.0259 GWA = +0.1254\r\n", "T00 ERR ... Level = 23 DFT = +0.0868 VXC = -0.3640 S-X = -0.1996 S-C = -0.0456 GWA = +0.2056\r\n", "T00 ERR ... Level = 24 DFT = +0.0870 VXC = -0.3765 S-X = -0.2055 S-C = -0.0542 GWA = +0.2038\r\n", "T00 ERR ... Level = 25 DFT = +0.1378 VXC = -0.2729 S-X = -0.1243 S-C = -0.0457 GWA = +0.2407\r\n", "T00 ERR ... Level = 26 DFT = +0.1497 VXC = -0.3467 S-X = -0.1814 S-C = -0.0482 GWA = +0.2669\r\n", "T00 ERR ... Level = 27 DFT = +0.1946 VXC = -0.2680 S-X = -0.1133 S-C = -0.0525 GWA = +0.2968\r\n", "T00 ERR ... Level = 28 DFT = +0.2228 VXC = -0.2808 S-X = -0.1246 S-C = -0.0568 GWA = +0.3222\r\n", "T00 ERR ... Level = 29 DFT = +0.2322 VXC = -0.2666 S-X = -0.1124 S-C = -0.0517 GWA = +0.3346\r\n", "T00 ERR ... Level = 30 DFT = +0.3044 VXC = -0.3264 S-X = -0.1543 S-C = -0.0498 GWA = +0.4267\r\n", "T00 ERR ... Level = 31 DFT = +0.3735 VXC = -0.3214 S-X = -0.1427 S-C = -0.0608 GWA = +0.4913\r\n", "T00 ERR ... Level = 32 DFT = +0.4526 VXC = -0.3243 S-X = -0.1428 S-C = -0.0673 GWA = +0.5667\r\n", "T00 ERR ... Level = 33 DFT = +0.4816 VXC = -0.3849 S-X = -0.1684 S-C = -0.0916 GWA = +0.6065\r\n", "T00 ERR ... Level = 34 DFT = +0.5292 VXC = -0.3415 S-X = -0.1426 S-C = -0.0720 GWA = +0.6561\r\n", "T00 ERR ... Level = 35 DFT = +0.5513 VXC = -0.3926 S-X = -0.1774 S-C = -0.0897 GWA = +0.6769\r\n", "T00 ERR ... Level = 36 DFT = +0.5680 VXC = -0.4080 S-X = -0.1807 S-C = -0.1130 GWA = +0.6823\r\n", "T00 ERR ... Level = 37 DFT = +0.7010 VXC = -0.3643 S-X = -0.1342 S-C = -0.1266 GWA = +0.8045\r\n", "T00 ERR ... Level = 38 DFT = +0.7462 VXC = -0.3435 S-X = -0.1266 S-C = -0.0989 GWA = +0.8643\r\n", "T00 ERR ... Level = 39 DFT = +0.7525 VXC = -0.3741 S-X = -0.1230 S-C = -0.2006 GWA = +0.8030\r\n", "T00 ERR ... Level = 40 DFT = +0.7611 VXC = -0.4105 S-X = -0.1578 S-C = -0.1470 GWA = +0.8668\r\n", "T00 ERR ... Level = 41 DFT = +0.7848 VXC = -0.3753 S-X = -0.1217 S-C = -0.2578 GWA = +0.7807\r\n", "T00 ERR ... Level = 42 DFT = +0.8214 VXC = -0.4308 S-X = -0.1626 S-C = -0.1320 GWA = +0.9576\r\n", "T00 ERR ... Level = 43 DFT = +0.8392 VXC = -0.3740 S-X = -0.1155 S-C = -0.1590 GWA = +0.9387\r\n", "T00 ERR ... Level = 44 DFT = +0.8587 VXC = -0.3709 S-X = -0.1131 S-C = -0.2285 GWA = +0.8879\r\n", "T00 ERR ... Level = 45 DFT = +1.0090 VXC = -0.3985 S-X = -0.1291 S-C = -0.1270 GWA = +1.1514\r\n", "T00 ERR ... Level = 46 DFT = +1.0276 VXC = -0.4396 S-X = -0.1525 S-C = -0.2918 GWA = +1.0229\r\n", "T00 ERR ... Level = 47 DFT = +1.0469 VXC = -0.4113 S-X = -0.1357 S-C = -0.3370 GWA = +0.9855\r\n", "T00 ERR ... Level = 48 DFT = +1.0811 VXC = -0.4075 S-X = -0.1327 S-C = -0.2728 GWA = +1.0831\r\n", "T00 ERR ... Level = 49 DFT = +1.0847 VXC = -0.4056 S-X = -0.1321 S-C = -0.1013 GWA = +1.2569\r\n", "T00 ERR ... Level = 50 DFT = +1.2749 VXC = -0.3326 S-X = -0.0875 S-C = -0.1072 GWA = +1.4128\r\n", "T00 ERR ... Level = 51 DFT = +1.3651 VXC = -0.3460 S-X = -0.0947 S-C = +0.0168 GWA = +1.6331\r\n", "T00 ERR ... Level = 52 DFT = +1.4129 VXC = -0.3314 S-X = -0.0809 S-C = -0.1787 GWA = +1.4847\r\n", "T00 ERR ... Level = 53 DFT = +1.4372 VXC = -0.3733 S-X = -0.1226 S-C = -0.2209 GWA = +1.4670\r\n", "T00 ERR ... Level = 54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298\r\n", "T00 ERR ... Level = 55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.3698 GWA = +2.5078\r\n", "T00 ERR ... Level = 56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:35 Calculated offdiagonal part of Sigma \r\n", "T00 ERR ... 2026-10-5 7:13:35 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -89.646529 DQP = -89.646594 \r\n", "T00 ERR ... Level = 1 PQP = -10.513717 DQP = -10.513917 \r\n", "T00 ERR ... Level = 2 PQP = -10.513130 DQP = -10.513304 \r\n", "T00 ERR ... Level = 3 PQP = -10.508560 DQP = -10.508985 \r\n", "T00 ERR ... Level = 4 PQP = -10.508049 DQP = -10.508101 \r\n", "T00 ERR ... Level = 5 PQP = -8.411818 DQP = -8.412092 \r\n", "T00 ERR ... Level = 6 PQP = -6.111422 DQP = -6.111455 \r\n", "T00 ERR ... Level = 7 PQP = -6.108365 DQP = -6.108358 \r\n", "T00 ERR ... Level = 8 PQP = -6.100213 DQP = -6.100216 \r\n", "T00 ERR ... Level = 9 PQP = -0.955318 DQP = -0.960347 \r\n", "T00 ERR ... Level = 10 PQP = -0.814459 DQP = -0.814795 \r\n", "T00 ERR ... Level = 11 PQP = -0.808179 DQP = -0.810618 \r\n", "T00 ERR ... Level = 12 PQP = -0.641544 DQP = -0.649320 \r\n", "T00 ERR ... Level = 13 PQP = -0.639956 DQP = -0.647898 \r\n", "T00 ERR ... Level = 14 PQP = -0.599328 DQP = -0.602092 \r\n", "T00 ERR ... Level = 15 PQP = -0.494596 DQP = -0.497107 \r\n", "T00 ERR ... Level = 16 PQP = -0.454808 DQP = -0.471585 \r\n", "T00 ERR ... Level = 17 PQP = -0.465872 DQP = -0.468413 \r\n", "T00 ERR ... Level = 18 PQP = -0.465174 DQP = -0.459773 \r\n", "T00 ERR ... Level = 19 PQP = -0.404882 DQP = -0.407515 \r\n", "T00 ERR ... Level = 20 PQP = -0.309028 DQP = -0.319601 \r\n", "T00 ERR ... HOMO = 21 PQP = -0.297820 DQP = -0.314214 \r\n", "T00 ERR ... LUMO = 22 PQP = +0.125424 DQP = +0.121672 \r\n", "T00 ERR ... Level = 23 PQP = +0.205555 DQP = +0.190853 \r\n", "T00 ERR ... Level = 24 PQP = +0.203849 DQP = +0.196052 \r\n", "T00 ERR ... Level = 25 PQP = +0.240731 DQP = +0.215306 \r\n", "T00 ERR ... Level = 26 PQP = +0.266855 DQP = +0.236891 \r\n", "T00 ERR ... Level = 27 PQP = +0.296765 DQP = +0.285262 \r\n", "T00 ERR ... Level = 28 PQP = +0.322173 DQP = +0.314870 \r\n", "T00 ERR ... Level = 29 PQP = +0.334649 DQP = +0.319781 \r\n", "T00 ERR ... Level = 30 PQP = +0.426714 DQP = +0.421443 \r\n", "T00 ERR ... Level = 31 PQP = +0.491313 DQP = +0.486677 \r\n", "T00 ERR ... Level = 32 PQP = +0.566721 DQP = +0.556741 \r\n", "T00 ERR ... Level = 33 PQP = +0.606465 DQP = +0.601049 \r\n", "T00 ERR ... Level = 34 PQP = +0.656123 DQP = +0.656322 \r\n", "T00 ERR ... Level = 35 PQP = +0.676870 DQP = +0.668994 \r\n", "T00 ERR ... Level = 36 PQP = +0.682305 DQP = +0.676863 \r\n", "T00 ERR ... Level = 37 PQP = +0.804466 DQP = +0.790534 \r\n", "T00 ERR ... Level = 38 PQP = +0.864344 DQP = +0.795537 \r\n", "T00 ERR ... Level = 39 PQP = +0.803012 DQP = +0.798832 \r\n", "T00 ERR ... Level = 40 PQP = +0.866802 DQP = +0.847287 \r\n", "T00 ERR ... Level = 41 PQP = +0.780691 DQP = +0.865176 \r\n", "T00 ERR ... Level = 42 PQP = +0.957566 DQP = +0.910157 \r\n", "T00 ERR ... Level = 43 PQP = +0.938706 DQP = +0.953047 \r\n", "T00 ERR ... Level = 44 PQP = +0.887908 DQP = +0.955345 \r\n", "T00 ERR ... Level = 45 PQP = +1.151379 DQP = +1.007270 \r\n", "T00 ERR ... Level = 46 PQP = +1.022938 DQP = +1.023386 \r\n", "T00 ERR ... Level = 47 PQP = +0.985475 DQP = +1.134138 \r\n", "T00 ERR ... Level = 48 PQP = +1.083141 DQP = +1.166062 \r\n", "T00 ERR ... Level = 49 PQP = +1.256946 DQP = +1.267900 \r\n", "T00 ERR ... Level = 50 PQP = +1.412839 DQP = +1.432224 \r\n", "T00 ERR ... Level = 51 PQP = +1.633135 DQP = +1.472866 \r\n", "T00 ERR ... Level = 52 PQP = +1.484685 DQP = +1.491813 \r\n", "T00 ERR ... Level = 53 PQP = +1.467047 DQP = +1.662200 \r\n", "T00 ERR ... Level = 54 PQP = +1.829834 DQP = +1.838358 \r\n", "T00 ERR ... Level = 55 PQP = +2.507812 DQP = +2.231375 \r\n", "T00 ERR ... Level = 56 PQP = +2.208415 DQP = +2.530901 \r\n", "T00 ERR ... 2026-10-5 7:13:35 Diagonalized QP Hamiltonian \r\n", "T00 ERR ... 2026-10-5 7:13:35 GW calculation took 0.36 seconds." ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:35 Setup Full triplet hamiltonian \r\n", "T00 ERR ... 2026-10-5 7:13:35 Davidson Solver using 4 threads.\r\n", "T00 ERR ... 2026-10-5 7:13:35 Tolerance : 0.0001\r\n", "T00 ERR ... 2026-10-5 7:13:35 DPR Correction\r\n", "T00 ERR ... 2026-10-5 7:13:35 Matrix size : 1540x1540" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:35 iter\tSearch Space\tNorm" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:36 0 400 \t 5.94e-02 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:37 1 510 \t 7.25e-03 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:40 2 620 \t 2.81e-04 \t 98.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:43 3 622 \t 9.30e-05 \t 100.00% converged\r\n", "T00 ERR ... 2026-10-5 7:13:43 Davidson converged after 3 iterations.\r\n", "T00 ERR ... 2026-10-5 7:13:43-----------------------------------\r\n", "T00 ERR ... 2026-10-5 7:13:43- Davidson ran for 7.89secs.\r\n", "T00 ERR ... 2026-10-5 7:13:43-----------------------------------\r\n", "T00 ERR ... 2026-10-5 7:13:43 Solved BSE for triplets " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +3.817939801820 eV lamdba = +324.78 nm = +12.4656 = -8.6477\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +4.700538502064 eV lamdba = +263.80 nm = +12.1067 = -7.4062\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +6.160396583673 eV lamdba = +201.29 nm = +14.1200 = -7.9597\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 62.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +6.724258660219 eV lamdba = +184.41 nm = +14.2505 = -7.5263\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 69.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +7.131611354934 eV lamdba = +173.87 nm = +13.8515 = -6.7199\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 69.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +7.260525391185 eV lamdba = +170.79 nm = +14.1683 = -6.9078\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 71.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +7.631546086246 eV lamdba = +162.48 nm = +14.5165 = -6.8850\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 96.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +8.431748858724 eV lamdba = +147.06 nm = +15.0732 = -6.6415\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 63.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +8.739013775704 eV lamdba = +141.89 nm = +15.7261 = -6.9871\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 89.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +8.868089342541 eV lamdba = +139.83 nm = +16.9035 = -8.0354\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 11 Omega = +8.895098476444 eV lamdba = +139.40 nm = +15.7563 = -6.8612\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 71.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 12 Omega = +8.966277212642 eV lamdba = +138.30 nm = +15.4803 = -6.5140\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 13 Omega = +9.217918417163 eV lamdba = +134.52 nm = +16.1596 = -6.9417\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 74.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 14 Omega = +9.269821616991 eV lamdba = +133.77 nm = +16.1315 = -6.8617\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 60.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 15 Omega = +9.371201487512 eV lamdba = +132.32 nm = +15.3251 = -5.9539\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 69.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 16 Omega = +9.884742823891 eV lamdba = +125.45 nm = +17.0628 = -7.1780\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 88.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 17 Omega = +10.109851635638 eV lamdba = +122.65 nm = +16.3846 = -6.2748\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 84.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 18 Omega = +10.365473734159 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 19 Omega = +10.842105322321 eV lamdba = +114.37 nm = +18.8334 = -7.9913\r\n", "T00 ERR ... HOMO-2 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 20 Omega = +10.875216014205 eV lamdba = +114.02 nm = +17.9250 = -7.0498\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 21 Omega = +10.898344197139 eV lamdba = +113.78 nm = +17.6568 = -6.7585\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 22 Omega = +11.003441924891 eV lamdba = +112.69 nm = +17.1332 = -6.1297\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 23 Omega = +11.042410803342 eV lamdba = +112.29 nm = +17.8648 = -6.8224\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 69.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 24 Omega = +11.091037554995 eV lamdba = +111.80 nm = +17.2465 = -6.1554\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 25 Omega = +11.126331407159 eV lamdba = +111.45 nm = +18.3642 = -7.2378\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 26 Omega = +11.331360308996 eV lamdba = +109.43 nm = +17.6798 = -6.3484\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 50.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 27 Omega = +11.507261808645 eV lamdba = +107.76 nm = +18.7044 = -7.1971\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 28 Omega = +11.616186916528 eV lamdba = +106.75 nm = +17.3419 = -5.7258\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 29 Omega = +11.700249859311 eV lamdba = +105.98 nm = +19.5486 = -7.8483\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 30 Omega = +11.710123409485 eV lamdba = +105.89 nm = +19.4584 = -7.7483\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 31 Omega = +11.945701027186 eV lamdba = +103.80 nm = +17.5179 = -5.5722\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 82.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 32 Omega = +11.960379465077 eV lamdba = +103.68 nm = +20.5352 = -8.5748\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 33 Omega = +12.150599213015 eV lamdba = +102.05 nm = +20.0894 = -7.9388\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 34 Omega = +12.211171365204 eV lamdba = +101.55 nm = +19.1003 = -6.8891\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 51.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 35 Omega = +12.252580144026 eV lamdba = +101.20 nm = +20.2668 = -8.0142\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 36 Omega = +12.530213714361 eV lamdba = +98.96 nm = +19.3561 = -6.8259\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 52.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 37 Omega = +12.710450741951 eV lamdba = +97.56 nm = +19.5527 = -6.8423\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 64.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.846135610123 eV lamdba = +96.53 nm = +20.3931 = -7.5470\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 39 Omega = +13.147514579620 eV lamdba = +94.31 nm = +19.7776 = -6.6301\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 40 Omega = +13.187861054542 eV lamdba = +94.03 nm = +20.6158 = -7.4280\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 41 Omega = +13.242195839832 eV lamdba = +93.64 nm = +19.6445 = -6.4023\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 42 Omega = +13.364153946510 eV lamdba = +92.79 nm = +19.6330 = -6.2688\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 69.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 43 Omega = +13.573577416411 eV lamdba = +91.35 nm = +19.5474 = -5.9738\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 77.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 44 Omega = +13.747415917077 eV lamdba = +90.20 nm = +19.6116 = -5.8642\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 45 Omega = +13.761679328504 eV lamdba = +90.11 nm = +20.6491 = -6.8875\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 46 Omega = +14.000656091203 eV lamdba = +88.57 nm = +20.7157 = -6.7150\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 82.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 47 Omega = +14.072237781585 eV lamdba = +88.12 nm = +20.5641 = -6.4919\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 57.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 48 Omega = +14.089493573943 eV lamdba = +88.01 nm = +20.9461 = -6.8566\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 84.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 49 Omega = +14.330106354736 eV lamdba = +86.53 nm = +20.8970 = -6.5669\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 50 Omega = +14.446023171699 eV lamdba = +85.84 nm = +20.2228 = -5.7768\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 51 Omega = +14.789038224019 eV lamdba = +83.85 nm = +20.5844 = -5.7953\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 85.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 52 Omega = +14.797939350173 eV lamdba = +83.80 nm = +20.6771 = -5.8792\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.899796223288 eV lamdba = +83.22 nm = +20.7538 = -5.8540\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 54 Omega = +14.912524388036 eV lamdba = +83.15 nm = +21.5198 = -6.6072\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 55 Omega = +15.023655223305 eV lamdba = +82.54 nm = +21.7552 = -6.7316\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 67.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 56 Omega = +15.097632635396 eV lamdba = +82.13 nm = +21.5105 = -6.4128\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 90.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 57 Omega = +15.281473593676 eV lamdba = +81.14 nm = +21.2666 = -5.9852\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 58 Omega = +15.419098440472 eV lamdba = +80.42 nm = +21.6032 = -6.1841\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 72.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.446209316091 eV lamdba = +80.28 nm = +22.0814 = -6.6352\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 54.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 60 Omega = +15.702479759396 eV lamdba = +78.97 nm = +21.2996 = -5.5971\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 76.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 61 Omega = +15.753935423285 eV lamdba = +78.71 nm = +21.8552 = -6.1012\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 62 Omega = +15.793704821421 eV lamdba = +78.51 nm = +22.3778 = -6.5841\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 63 Omega = +15.887309275355 eV lamdba = +78.05 nm = +21.9611 = -6.0738\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 53.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 64 Omega = +15.927106224167 eV lamdba = +77.85 nm = +22.8383 = -6.9112\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 84.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 65 Omega = +16.044226613138 eV lamdba = +77.29 nm = +22.3004 = -6.2561\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 66 Omega = +16.242296266468 eV lamdba = +76.34 nm = +22.9788 = -6.7365\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 67 Omega = +16.320716270854 eV lamdba = +75.98 nm = +23.0236 = -6.7029\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 68 Omega = +16.460150028103 eV lamdba = +75.33 nm = +22.6391 = -6.1790\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 55.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 69 Omega = +16.573931789928 eV lamdba = +74.82 nm = +24.0424 = -7.4685\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 80.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 70 Omega = +16.599318977165 eV lamdba = +74.70 nm = +23.0438 = -6.4444\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 71 Omega = +16.714631091581 eV lamdba = +74.19 nm = +22.3848 = -5.6701\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 61.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 72 Omega = +17.038507062903 eV lamdba = +72.78 nm = +23.6236 = -6.5851\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 73 Omega = +17.129076883717 eV lamdba = +72.39 nm = +23.5053 = -6.3762\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 52.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 74 Omega = +17.161592448443 eV lamdba = +72.25 nm = +24.1440 = -6.9824\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 55.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 75 Omega = +17.354154778958 eV lamdba = +71.45 nm = +23.3453 = -5.9911\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 76 Omega = +17.396557029731 eV lamdba = +71.28 nm = +24.2312 = -6.8346\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 77 Omega = +17.455503548479 eV lamdba = +71.04 nm = +23.9615 = -6.5060\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.603386682484 eV lamdba = +70.44 nm = +24.6739 = -7.0705\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 79 Omega = +17.774232129671 eV lamdba = +69.76 nm = +24.6508 = -6.8766\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 80 Omega = +18.132885079113 eV lamdba = +68.38 nm = +24.5799 = -6.4470\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 81 Omega = +18.198184698157 eV lamdba = +68.14 nm = +24.4517 = -6.2535\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 62.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 82 Omega = +18.215621909188 eV lamdba = +68.07 nm = +25.1586 = -6.9430\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 51.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 83 Omega = +18.248450046848 eV lamdba = +67.95 nm = +24.4827 = -6.2343\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 64.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 84 Omega = +18.311499601819 eV lamdba = +67.72 nm = +24.6722 = -6.3607\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 85 Omega = +18.436222279720 eV lamdba = +67.26 nm = +25.1389 = -6.7027\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 57.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 86 Omega = +18.500730343467 eV lamdba = +67.02 nm = +26.2644 = -7.7637\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 87 Omega = +18.521857160403 eV lamdba = +66.95 nm = +25.2964 = -6.7745\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 88 Omega = +18.621992786235 eV lamdba = +66.59 nm = +24.8485 = -6.2265\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 89 Omega = +18.628877708833 eV lamdba = +66.56 nm = +25.4737 = -6.8448\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 93.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 90 Omega = +19.002835699815 eV lamdba = +65.25 nm = +25.4963 = -6.4935\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 91 Omega = +19.071771265235 eV lamdba = +65.02 nm = +25.0847 = -6.0129\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.121537946495 eV lamdba = +64.85 nm = +25.5023 = -6.3808\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 93 Omega = +19.322799309176 eV lamdba = +64.17 nm = +25.9883 = -6.6655\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 68.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 94 Omega = +19.443317291792 eV lamdba = +63.78 nm = +25.7178 = -6.2745\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 95 Omega = +19.450627222888 eV lamdba = +63.75 nm = +26.4361 = -6.9855\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.626657420900 eV lamdba = +63.18 nm = +25.8593 = -6.2327\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 97 Omega = +19.802690095704 eV lamdba = +62.62 nm = +26.1550 = -6.3524\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 98 Omega = +19.849390511000 eV lamdba = +62.47 nm = +25.6872 = -5.8378\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 99 Omega = +19.892544134532 eV lamdba = +62.33 nm = +26.9055 = -7.0130\r\n", "T00 ERR ... HOMO-0 -> LUMO+14 : 51.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 100 Omega = +20.092430686703 eV lamdba = +61.71 nm = +27.0535 = -6.9611\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 85.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:43 Setup Full singlet hamiltonian \r\n", "T00 ERR ... 2026-10-5 7:13:43 Davidson Solver using 4 threads.\r\n", "T00 ERR ... 2026-10-5 7:13:43 Tolerance : 0.0001\r\n", "T00 ERR ... 2026-10-5 7:13:43 DPR Correction\r\n", "T00 ERR ... 2026-10-5 7:13:43 Matrix size : 1540x1540" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:43 iter\tSearch Space\tNorm" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:44 0 400 \t 2.11e-01 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:46 1 510 \t 8.84e-03 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:49 2 620 \t 2.89e-04 \t 96.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-10-5 7:13:52 3 624 \t 8.70e-05 \t 100.00% converged\r\n", "T00 ERR ... 2026-10-5 7:13:52 Davidson converged after 3 iterations.\r\n", "T00 ERR ... 2026-10-5 7:13:52-----------------------------------\r\n", "T00 ERR ... 2026-10-5 7:13:52- Davidson ran for 8.66secs.\r\n", "T00 ERR ... 2026-10-5 7:13:52-----------------------------------\r\n", "T00 ERR ... 2026-10-5 7:13:52 Solved BSE for singlets " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.277237418689 eV lamdba = +197.54 nm = +12.4903 = +0.6282 = -6.8412\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7165 dy = -0.1498 dz = +0.3085 |d|^2 = +0.6310 f = +0.0970\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 86.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +6.463188378721 eV lamdba = +191.86 nm = +12.6536 = +1.1602 = -7.3506\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0107 dy = +0.7139 dz = +0.3761 |d|^2 = +0.6513 f = +0.1031\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +7.603207918332 eV lamdba = +163.09 nm = +13.7958 = +0.3267 = -6.5193\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 66.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +7.686090907146 eV lamdba = +161.33 nm = +14.0716 = +0.3739 = -6.7594\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0033 dy = +0.0172 dz = +0.0104 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 67.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +8.213953084758 eV lamdba = +150.96 nm = +14.5502 = +0.5077 = -6.8439\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1022 dy = -0.1049 dz = +0.1980 |d|^2 = +0.0606 f = +0.0122\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +8.428208382675 eV lamdba = +147.12 nm = +14.6173 = +1.0260 = -7.2151\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0736 dy = -0.2480 dz = +0.4485 |d|^2 = +1.4152 f = +0.2922\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 53.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +8.640668138006 eV lamdba = +143.51 nm = +14.6429 = +0.8884 = -6.8906\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0085 dy = +0.5994 dz = +0.3216 |d|^2 = +0.4628 f = +0.0980\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 63.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +8.950119034447 eV lamdba = +138.55 nm = +14.9646 = +0.3385 = -6.3530\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 72.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +9.224806323513 eV lamdba = +134.42 nm = +15.3563 = +0.1236 = -6.2551\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0029 dy = -0.0030 dz = -0.0033 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 67.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +9.438723831976 eV lamdba = +131.37 nm = +15.1599 = +0.1724 = -5.8936\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0555 dy = +0.0533 dz = -0.0905 |d|^2 = +0.0141 f = +0.0033\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 85.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 11 Omega = +9.562953073640 eV lamdba = +129.67 nm = +16.1004 = +0.2928 = -6.8302\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0528 dy = +0.0689 dz = -0.1254 |d|^2 = +0.0233 f = +0.0055\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 12 Omega = +9.650362111910 eV lamdba = +128.49 nm = +16.1785 = +0.4040 = -6.9322\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0056 dy = +0.0017 dz = -0.0195 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 65.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.807351981550 eV lamdba = +126.44 nm = +15.7932 = +0.4798 = -6.4656\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0701 dy = +0.0726 dz = -0.1321 |d|^2 = +0.0276 f = +0.0066\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 14 Omega = +10.164491209774 eV lamdba = +121.99 nm = +16.4605 = +1.1616 = -7.4576\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4311 dy = -0.0919 dz = +0.1783 |d|^2 = +0.2261 f = +0.0563\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 87.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 15 Omega = +10.306417462577 eV lamdba = +120.31 nm = +16.9203 = +0.3488 = -6.9627\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0113 dy = -0.0125 dz = -0.0014 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 84.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 16 Omega = +10.516351523781 eV lamdba = +117.91 nm = +16.6209 = +0.1299 = -6.2345\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0025 dy = +0.0421 dz = +0.0186 |d|^2 = +0.0021 f = +0.0005\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 17 Omega = +10.537720862104 eV lamdba = +117.67 nm = +16.2563 = +0.3074 = -6.0260\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0035 dy = -0.0144 dz = +0.0049 |d|^2 = +0.0002 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 90.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 18 Omega = +10.951739077893 eV lamdba = +113.22 nm = +17.1528 = +1.1849 = -7.3859\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0072 dy = +0.8963 dz = +0.4816 |d|^2 = +1.0353 f = +0.2778\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 19 Omega = +11.109764313773 eV lamdba = +111.61 nm = +16.5444 = +0.0519 = -5.4865\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0024 dy = +0.0028 dz = -0.0119 |d|^2 = +0.0002 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 95.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 20 Omega = +11.322810511980 eV lamdba = +109.51 nm = +17.1874 = +0.2004 = -6.0650\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0267 dy = +0.0278 dz = -0.0650 |d|^2 = +0.0057 f = +0.0016\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 78.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 21 Omega = +11.394548890850 eV lamdba = +108.82 nm = +18.2518 = +0.4274 = -7.2847\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0027 dy = -0.0199 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 22 Omega = +11.605328773051 eV lamdba = +106.85 nm = +17.3158 = +0.3575 = -6.0680\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0145 dy = -0.0185 dz = +0.0253 |d|^2 = +0.0012 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 80.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 23 Omega = +11.662951172528 eV lamdba = +106.32 nm = +17.9563 = +0.3447 = -6.6381\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0123 dy = +0.0113 dz = +0.0176 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 62.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 24 Omega = +11.756875095401 eV lamdba = +105.47 nm = +18.1391 = +0.4426 = -6.8249\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0833 dy = -0.0942 dz = +0.1888 |d|^2 = +0.0514 f = +0.0148\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 25 Omega = +11.901158855515 eV lamdba = +104.19 nm = +17.3303 = +0.2552 = -5.6844\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0151 dy = +0.0237 dz = -0.0267 |d|^2 = +0.0015 f = +0.0004\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 79.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +12.036805242085 eV lamdba = +103.02 nm = +18.0255 = +0.4443 = -6.4330\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0125 dy = +0.0147 dz = -0.0024 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 53.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 27 Omega = +12.112687588821 eV lamdba = +102.37 nm = +18.4087 = +0.7539 = -7.0499\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0008 dy = -0.1616 dz = -0.0998 |d|^2 = +0.0361 f = +0.0107\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 55.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 28 Omega = +12.147610805244 eV lamdba = +102.08 nm = +17.6399 = +0.1942 = -5.6865\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0617 dy = +0.0859 dz = -0.1201 |d|^2 = +0.0256 f = +0.0076\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 90.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.370029157774 eV lamdba = +100.24 nm = +18.4378 = +0.3382 = -6.4060\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0169 dy = -0.1296 dz = -0.0782 |d|^2 = +0.0232 f = +0.0070\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 30 Omega = +12.443632475361 eV lamdba = +99.65 nm = +18.1242 = +0.3009 = -5.9814\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2052 dy = -0.0527 dz = +0.0843 |d|^2 = +0.0520 f = +0.0159\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 31 Omega = +12.548555104034 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0165 dy = -0.0300 dz = +0.0643 |d|^2 = +0.0053 f = +0.0016\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 60.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 32 Omega = +12.976174753724 eV lamdba = +95.56 nm = +18.9764 = +0.5348 = -6.5350\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8840 dy = -0.1993 dz = +0.3726 |d|^2 = +0.9600 f = +0.3052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 33 Omega = +13.206448367478 eV lamdba = +93.89 nm = +19.0335 = +0.9568 = -6.7838\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0313 dy = -0.2498 dz = +0.4235 |d|^2 = +1.3054 f = +0.4224\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 34 Omega = +13.275114709547 eV lamdba = +93.41 nm = +19.3089 = +0.3479 = -6.3818\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0379 dy = -0.0227 dz = +0.0966 |d|^2 = +0.0113 f = +0.0037\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 54.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 35 Omega = +13.560020819135 eV lamdba = +91.45 nm = +19.5226 = +0.1773 = -6.1399\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0078 dy = -0.0339 dz = +0.1204 |d|^2 = +0.0157 f = +0.0052\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 57.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 36 Omega = +13.597344644189 eV lamdba = +91.19 nm = +19.7731 = +0.3688 = -6.5445\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0059 dy = -0.0120 dz = -0.0003 |d|^2 = +0.0002 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 97.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 37 Omega = +13.607259905030 eV lamdba = +91.13 nm = +19.3205 = +0.4721 = -6.1854\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0804 dy = -0.2670 dz = -0.0809 |d|^2 = +0.0843 f = +0.0281\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 38 Omega = +13.692272372238 eV lamdba = +90.56 nm = +19.4286 = +0.6064 = -6.3428\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6690 dy = +0.0805 dz = -0.2466 |d|^2 = +0.5148 f = +0.1727\r\n", "T00 ERR ... HOMO-3 -> LUMO+3 : 66.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 39 Omega = +13.705590305488 eV lamdba = +90.47 nm = +19.7453 = +0.4846 = -6.5243\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0136 dy = -0.0937 dz = +0.2307 |d|^2 = +0.0622 f = +0.0209\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 40 Omega = +13.888217771880 eV lamdba = +89.28 nm = +19.3552 = +0.2944 = -5.7614\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0102 dy = +0.2702 dz = +0.1350 |d|^2 = +0.0913 f = +0.0311\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 41 Omega = +13.958347288861 eV lamdba = +88.84 nm = +19.8869 = +0.2087 = -6.1372\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0370 dy = +0.0147 dz = +0.0091 |d|^2 = +0.0017 f = +0.0006\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 76.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 42 Omega = +14.136980843359 eV lamdba = +87.71 nm = +20.0558 = +0.5871 = -6.5059\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0760 dy = +0.2201 dz = -0.4703 |d|^2 = +1.4275 f = +0.4944\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 65.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 43 Omega = +14.263814922635 eV lamdba = +86.93 nm = +20.1825 = +0.7246 = -6.6433\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0595 dy = -0.7682 dz = -0.4396 |d|^2 = +0.7868 f = +0.2750\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 62.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 44 Omega = +14.426026683959 eV lamdba = +85.96 nm = +20.4878 = +0.9299 = -6.9917\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0422 dy = +1.3789 dz = +0.7557 |d|^2 = +2.4741 f = +0.8744\r\n", "T00 ERR ... HOMO-6 -> LUMO+3 : 60.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 45 Omega = +14.592853521586 eV lamdba = +84.97 nm = +20.8169 = +0.3344 = -6.5584\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0202 dy = +0.0146 dz = -0.0139 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 74.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 46 Omega = +14.691430363054 eV lamdba = +84.40 nm = +19.9723 = +0.2327 = -5.5136\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0639 dy = -0.2501 dz = -0.0976 |d|^2 = +0.0762 f = +0.0274\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 78.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.863064774079 eV lamdba = +83.43 nm = +20.7720 = +0.6304 = -6.5393\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0519 dy = -0.8133 dz = -0.3944 |d|^2 = +0.8198 f = +0.2985\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 53.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 48 Omega = +14.880130373612 eV lamdba = +83.33 nm = +20.2734 = +0.3243 = -5.7176\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5625 dy = +0.0165 dz = -0.3036 |d|^2 = +0.4089 f = +0.1491\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 83.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.928606335713 eV lamdba = +83.06 nm = +20.9593 = +0.4801 = -6.5108\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1771 dy = -0.1688 dz = +0.3312 |d|^2 = +0.1695 f = +0.0620\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 53.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 50 Omega = +14.974642743430 eV lamdba = +82.81 nm = +20.5364 = +0.1888 = -5.7506\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0826 dy = +0.0419 dz = -0.1282 |d|^2 = +0.0250 f = +0.0092\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 85.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.305111493084 eV lamdba = +81.02 nm = +20.8811 = +0.4107 = -5.9867\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1052 dy = -0.3706 dz = -0.1397 |d|^2 = +0.1680 f = +0.0630\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 52 Omega = +15.317003579439 eV lamdba = +80.96 nm = +20.9112 = +0.3854 = -5.9795\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4544 dy = -0.0112 dz = +0.2406 |d|^2 = +0.2646 f = +0.0993\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 53 Omega = +15.407624305256 eV lamdba = +80.48 nm = +21.8081 = +0.3375 = -6.7380\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0134 dy = -0.0022 dz = +0.0533 |d|^2 = +0.0030 f = +0.0011\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 64.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 54 Omega = +15.438914795893 eV lamdba = +80.32 nm = +21.4746 = +0.4073 = -6.4430\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1185 dy = -0.1282 dz = +0.2210 |d|^2 = +0.0793 f = +0.0300\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 77.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 55 Omega = +15.616964686360 eV lamdba = +79.40 nm = +21.5722 = +0.8464 = -6.8016\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0883 dy = -1.2543 dz = -0.6218 |d|^2 = +1.9678 f = +0.7529\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 55.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 56 Omega = +15.777274858500 eV lamdba = +78.59 nm = +21.5847 = +0.1566 = -5.9640\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0564 dz = +0.0172 |d|^2 = +0.0038 f = +0.0015\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 65.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 57 Omega = +15.903218248447 eV lamdba = +77.97 nm = +21.4776 = +0.4112 = -5.9856\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1657 dy = +0.0062 dz = -0.0354 |d|^2 = +0.0287 f = +0.0112\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 53.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 58 Omega = +15.928333678238 eV lamdba = +77.85 nm = +21.6426 = +0.6430 = -6.3573\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5469 dy = +0.1618 dz = -0.2220 |d|^2 = +0.3745 f = +0.1461\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 59 Omega = +16.159610742033 eV lamdba = +76.73 nm = +21.5924 = +0.2692 = -5.7020\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0548 dy = +0.2127 dz = -0.1132 |d|^2 = +0.0611 f = +0.0242\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 73.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 60 Omega = +16.165291279532 eV lamdba = +76.71 nm = +21.9053 = +0.4505 = -6.1905\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0785 dy = +0.3299 dz = +0.2577 |d|^2 = +0.1814 f = +0.0718\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 55.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 61 Omega = +16.255365839551 eV lamdba = +76.28 nm = +22.1312 = +0.9206 = -6.7965\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2283 dy = +0.3001 dz = +0.0450 |d|^2 = +0.1442 f = +0.0574\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 62 Omega = +16.280795063411 eV lamdba = +76.16 nm = +21.9750 = +0.4137 = -6.1080\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0931 dy = -0.3815 dz = -0.2236 |d|^2 = +0.2042 f = +0.0815\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 73.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 63 Omega = +16.387991720140 eV lamdba = +75.67 nm = +21.9706 = +0.4393 = -6.0219\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1670 dy = -0.5200 dz = -0.3668 |d|^2 = +0.4328 f = +0.1738\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 64 Omega = +16.713370053676 eV lamdba = +74.19 nm = +22.9394 = +0.4014 = -6.6274\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0096 dy = +0.0071 dz = -0.0200 |d|^2 = +0.0005 f = +0.0002\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 59.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 65 Omega = +16.903830821933 eV lamdba = +73.36 nm = +22.4293 = +0.3132 = -5.8387\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8052 dy = +0.1732 dz = -0.3501 |d|^2 = +0.8009 f = +0.3317\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 66.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 66 Omega = +16.987297146375 eV lamdba = +73.00 nm = +22.8123 = +0.4508 = -6.2758\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4221 dy = -0.1356 dz = +0.1742 |d|^2 = +0.2269 f = +0.0944\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 67 Omega = +17.034038277746 eV lamdba = +72.80 nm = +22.8268 = +0.3353 = -6.1282\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0273 dy = +0.0095 dz = -0.0015 |d|^2 = +0.0008 f = +0.0004\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.214693293803 eV lamdba = +72.03 nm = +22.9062 = +0.4894 = -6.1809\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1191 dy = +0.0244 dz = +0.0741 |d|^2 = +0.0203 f = +0.0086\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 69 Omega = +17.292498963266 eV lamdba = +71.71 nm = +23.5739 = +0.2250 = -6.5064\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0574 dy = +0.0240 dz = -0.0409 |d|^2 = +0.0055 f = +0.0023\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 70 Omega = +17.298514813388 eV lamdba = +71.68 nm = +23.2579 = +0.9715 = -6.9310\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2435 dy = +0.1295 dz = -0.2612 |d|^2 = +0.1443 f = +0.0612\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 71 Omega = +17.448853205200 eV lamdba = +71.06 nm = +23.2764 = +0.3059 = -6.1334\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2209 dy = -0.0427 dz = +0.1137 |d|^2 = +0.0636 f = +0.0272\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 72 Omega = +17.520189761466 eV lamdba = +70.78 nm = +23.0083 = +0.5409 = -6.0290\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8670 dy = +0.2295 dz = -0.3613 |d|^2 = +0.9349 f = +0.4013\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 73 Omega = +17.714250268283 eV lamdba = +70.00 nm = +23.9468 = +0.5091 = -6.7416\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2565 dy = -0.2287 dz = +0.4576 |d|^2 = +0.3275 f = +0.1421\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 53.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 74 Omega = +17.834009568818 eV lamdba = +69.53 nm = +23.9641 = +1.0926 = -7.2227\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3652 dy = +0.4034 dz = -0.7211 |d|^2 = +0.8161 f = +0.3566\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 75 Omega = +18.086590422665 eV lamdba = +68.56 nm = +23.9239 = +1.0960 = -6.9333\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9927 dy = +0.2909 dz = -0.3798 |d|^2 = +1.2144 f = +0.5381\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 76 Omega = +18.144569055864 eV lamdba = +68.34 nm = +24.4382 = +0.5466 = -6.8402\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0738 dy = -0.6573 dz = -0.3910 |d|^2 = +0.5904 f = +0.2625\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 52.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 77 Omega = +18.319460016983 eV lamdba = +67.69 nm = +24.2178 = +0.5569 = -6.4552\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1465 dy = -0.0034 dz = +0.1068 |d|^2 = +0.0329 f = +0.0148\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 78 Omega = +18.363260640219 eV lamdba = +67.53 nm = +24.4931 = +0.1896 = -6.3194\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1519 dy = -0.1094 dz = +0.2292 |d|^2 = +0.0876 f = +0.0394\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 76.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 79 Omega = +18.550785410601 eV lamdba = +66.84 nm = +24.2870 = +0.6686 = -6.4048\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0020 dy = +0.0900 dz = +0.0619 |d|^2 = +0.0119 f = +0.0054\r\n", "T00 ERR ... HOMO-8 -> LUMO+3 : 60.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 80 Omega = +18.569641351131 eV lamdba = +66.78 nm = +24.3644 = +0.3961 = -6.1909\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0323 dy = +0.0935 dz = +0.0316 |d|^2 = +0.0108 f = +0.0049\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 64.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 81 Omega = +18.613357761326 eV lamdba = +66.62 nm = +24.9572 = +0.2377 = -6.5816\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0030 dy = -0.0024 dz = -0.0057 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 82 Omega = +18.643946754734 eV lamdba = +66.51 nm = +24.2090 = +0.3828 = -5.9479\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0227 dy = -0.1191 dz = -0.0520 |d|^2 = +0.0174 f = +0.0080\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 64.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 83 Omega = +18.951241197889 eV lamdba = +65.43 nm = +24.8953 = +0.3853 = -6.3294\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0372 dy = -0.4661 dz = -0.2313 |d|^2 = +0.2721 f = +0.1263\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +19.045595748492 eV lamdba = +65.11 nm = +24.8024 = +0.5400 = -6.2968\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5849 dy = -0.1095 dz = +0.2472 |d|^2 = +0.4152 f = +0.1938\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 61.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 85 Omega = +19.095643376951 eV lamdba = +64.94 nm = +24.5904 = +0.2332 = -5.7279\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0428 dy = +0.4122 dz = +0.2430 |d|^2 = +0.2308 f = +0.1080\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 65.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 86 Omega = +19.319392395951 eV lamdba = +64.18 nm = +25.6092 = +0.7395 = -7.0292\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0484 dy = +0.0387 dz = -0.0877 |d|^2 = +0.0115 f = +0.0055\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 96.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 87 Omega = +19.374434529171 eV lamdba = +64.00 nm = +25.4660 = +1.0351 = -7.1266\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = +0.0064 dz = -0.0042 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 95.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 88 Omega = +19.410114878095 eV lamdba = +63.88 nm = +25.0194 = +0.5865 = -6.1958\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0244 dy = -0.4301 dz = -0.2055 |d|^2 = +0.2278 f = +0.1083\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 89 Omega = +19.519125726637 eV lamdba = +63.53 nm = +25.1592 = +0.4963 = -6.1364\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0201 dy = -0.4359 dz = -0.2431 |d|^2 = +0.2495 f = +0.1193\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 89.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 90 Omega = +19.716319704645 eV lamdba = +62.89 nm = +25.7889 = +0.2633 = -6.3359\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0236 dy = +0.0088 dz = +0.0154 |d|^2 = +0.0009 f = +0.0004\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 91 Omega = +19.811842925526 eV lamdba = +62.59 nm = +25.6725 = +0.5815 = -6.4421\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5035 dy = +0.1242 dz = -0.2061 |d|^2 = +0.3114 f = +0.1511\r\n", "T00 ERR ... HOMO-7 -> LUMO+7 : 50.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 92 Omega = +19.937413737588 eV lamdba = +62.19 nm = +25.9165 = +0.1872 = -6.1663\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0614 dy = -0.1067 dz = +0.0039 |d|^2 = +0.0152 f = +0.0074\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 81.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 93 Omega = +19.973633940185 eV lamdba = +62.08 nm = +26.3949 = +0.5588 = -6.9801\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3563 dy = -0.0913 dz = +0.1511 |d|^2 = +0.1581 f = +0.0774\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 86.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.070491262089 eV lamdba = +61.78 nm = +25.6580 = +0.1802 = -5.7677\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0732 dy = -0.1123 dz = -0.0982 |d|^2 = +0.0276 f = +0.0136\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 95 Omega = +20.133823926001 eV lamdba = +61.59 nm = +25.8768 = +0.4474 = -6.1904\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0127 dy = +0.3393 dz = +0.1822 |d|^2 = +0.1485 f = +0.0732\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 96 Omega = +20.218186770449 eV lamdba = +61.33 nm = +26.0606 = +0.5023 = -6.3447\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1071 dy = -0.0380 dz = +0.0372 |d|^2 = +0.0143 f = +0.0071\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 97 Omega = +20.514921811242 eV lamdba = +60.44 nm = +26.8387 = +0.3195 = -6.6432\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1119 dy = +0.1109 dz = -0.2187 |d|^2 = +0.0726 f = +0.0365\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 95.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 98 Omega = +20.551584840914 eV lamdba = +60.34 nm = +26.5528 = +0.6398 = -6.6411\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1017 dy = +0.2925 dz = +0.1375 |d|^2 = +0.1148 f = +0.0578\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 53.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 99 Omega = +20.588249286616 eV lamdba = +60.23 nm = +26.2515 = +0.6829 = -6.3461\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0064 dy = -0.6629 dz = -0.3652 |d|^2 = +0.5729 f = +0.2890\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 100 Omega = +20.612191654109 eV lamdba = +60.16 nm = +26.5846 = +0.2366 = -6.2090\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0052 dy = +0.1531 dz = +0.1337 |d|^2 = +0.0413 f = +0.0209\r\n", "T00 ERR ... HOMO-0 -> LUMO+13 : 61.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-10-5 7:13:52 BSE calculation took 16.9 seconds.\r\n", "T00 ERR ... 2026-10-5 7:13:52 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", "T00 ERR ... 2026-10-5 7:13:52 Evaluating staticregion 1\r\n", "T00 ERR ... 2026-10-5 7:13:52 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", "T00 ERR ... Next job: ID = - (none available)\r\n", "MST ERR Assign jobs from stack\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_parallel -e qmmm -o qmmm.xml -f state.hdf5 -j run -x 4" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "We can if we want plot the spectra from both calculations, for which we have to read the energies and oscillator strengths from the checkpoint files. We need the h5py package for python for it." ] }, { "cell_type": "code", "execution_count": 23, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:13:52.405182Z", "iopub.status.busy": "2026-10-05T07:13:52.404956Z", "iopub.status.idle": "2026-10-05T07:13:52.486900Z", "shell.execute_reply": "2026-10-05T07:13:52.486419Z" } }, "outputs": [], "source": [ "import h5py\n", "import numpy as np\n", "\n", "def getEnergies(orb):\n", " a=orb['region_0']['QMdata']['BSE_singlet']['eigenvalues'][()]\n", " a.flatten()\n", " return a.flatten()\n", "\n", "def trans_sort(index):\n", " return int(index[3:])\n", "\n", "def getOscillators(orb):\n", " energies=getEnergies(orb)\n", " transdip=[]\n", " for k in sorted(orb['region_0']['QMdata']['transition_dipoles'].keys(),key=trans_sort):\n", " transdip.append(np.array(orb['region_0']['QMdata']['transition_dipoles'][k][()]))\n", " d2=[]\n", " for b in transdip:\n", " d2.append(np.sum(b**2)) \n", " d2=np.array(d2)\n", " oscs=2/3.0*energies*d2\n", " return oscs\n", "\n", "def getSpectrum(filename):\n", " orb=h5py.File(filename,'r')\n", " e=getEnergies(orb)*27.2114\n", " osc=getOscillators(orb)\n", " return e,osc" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "You will find the orb files in the `QMMM/frame_10000` folder." ] }, { "cell_type": "code", "execution_count": 24, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:13:52.489805Z", "iopub.status.busy": "2026-10-05T07:13:52.489123Z", "iopub.status.idle": "2026-10-05T07:13:52.815957Z", "shell.execute_reply": "2026-10-05T07:13:52.815354Z" } }, "outputs": [], "source": [ "spectrum_static=getSpectrum(\"QMMM/frame_10000/job_1_static/checkpoint_iter_1.hdf5\")\n", "spectrum_vacuum=getSpectrum(\"QMMM/frame_10000/job_0_vacuum/checkpoint_iter_1.hdf5\")\n", "\n", "import matplotlib.pyplot as plt\n", "%matplotlib inline\n", "plt.rcParams['figure.figsize'] = [12, 8]" ] }, { "cell_type": "code", "execution_count": 25, "metadata": { "execution": { "iopub.execute_input": "2026-10-05T07:13:52.818300Z", "iopub.status.busy": "2026-10-05T07:13:52.818023Z", "iopub.status.idle": "2026-10-05T07:13:52.931997Z", "shell.execute_reply": "2026-10-05T07:13:52.931352Z" } }, "outputs": [ { "data": { "image/png": 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", "text/plain": [ "
" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "plt.vlines(spectrum_static[0],0,spectrum_static[1],label=\"static\",color='r')\n", "plt.vlines(spectrum_vacuum[0],0,spectrum_vacuum[1],label=\"vacuum\",color='g')\n", "plt.xlabel(\"energy [eV]\")\n", "plt.ylabel(\"intensity\")\n", "plt.legend()\n", "plt.show()" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.14.7" } }, "nbformat": 4, "nbformat_minor": 4 }