QMMM workflow using GROMACS and VOTCA-XTP¶
What is this tutorial about¶
In this tutorial, we will learn how to set and perform excited state calculation using the Votca XTP library. We will use methane as our QM region.
Requirements¶
You will need to install VOTCA using the instructions described here
Once the installation is completed you need to activate the VOTCA enviroment by running the
VOTCARC.bashscript that has been installed at the bin subfolder for the path that you have provided for the installation step above
Interacting with the XTP command line interface¶
The XTP package offers the following command line interface that the user can interact with:
Run the following command to view the help message of xtp_tools:
[1]:
!xtp_tools -h
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_tools, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Runs excitation/charge transport tools
Allowed options:
-h [ --help ] display this help and exit
--verbose be loud and noisy
--verbose1 be very loud and noisy
-v [ --verbose2 ] be extremly loud and noisy
-o [ --options ] arg Tool user options.
-t [ --nthreads ] arg (=1) number of threads to create
-e [ --execute ] arg Name of Tool to run
-l [ --list ] Lists all available Tools
-d [ --description ] arg Short description of a Tools
-c [ --cmdoptions ] arg Modify options via command line by e.g. '-c
xmltag.subtag=value'. Use whitespace to separate
multiple options
-p [ --printoptions ] arg Prints xml options of a Tool
Note¶
In Jupyter the
!symbol means: run the following command as a standard unix commandIn Jupyter the command
%envset an environmental variable
Setting the environment¶
Remove previous hdf5 file
[2]:
!rm -f state.hdf5
Generate the topology from the Gromacs file¶
runs the mapping from MD coordinates to segments and creates an hdf5 file. You can explore the generated state.hdf5 file with e.g. hdf5itebrowser. In Python, you can use the h5py library.
[3]:
!xtp_map -t MD_FILES/topol.tpr -c MD_FILES/conf.gro -s system.xml -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_map, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)
Note: file tpx version 103, software tpx version 137
Creating statefile state.hdf5
Frame with id 0 was not in statefile state.hdf5 ,adding it now.
Wrote MD topology (step = 0, time = 0) to state.hdf5
... .
Check the mapping¶
Let us first output .pdb files for the segments, qmmolecules and classical segments in order to check the mapping. Use xtp_run -d mapchecker to see all options mapchecker calculator takes. We use the -c option to change one option on the commandline.
In the mapchecker section of the manual you can find a table with the mapchecker input variables and their corresponding defaults. Finally, the following command run the check
[4]:
!xtp_run -e mapchecker -c map_file=system.xml -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... mapchecker
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... mapchecker
Using 1 threads
Writing segments to md_segments_step_0.pdb
Writing qmmolecules to qm_segments_n_step_0.pdb
Writing polarsegments to mp_segments_e_step_0.pdb
Writing polarsegments to mp_segments_h_step_0.pdb
Changes have not been written to state file.
Neighborlist Calculation¶
The following step is to determine the neighbouring pairs for exciton transport. See the neighborlist options for further information.
Finally, we can run the calculation using 4 threads
[5]:
!xtp_run -e neighborlist -c exciton_cutoff=0.5 constant=0.6 -f state.hdf5 -t 4
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... neighborlist
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... neighborlist
Using 4 threads
Evaluating 1000 segments for neighborlist.
... ... Evaluating
0% 10 20 30 40 50 60 70 80 90 100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************
... ... Created 21093 direct pairs.
... ... Determining classical pairs
... ... Found 8586 classical pairs
Wrote MD topology (step = 0, time = 0) to state.hdf5
... .
Read reorganization energies¶
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. The side energies have to be calculated by the user beforehand and put into an xml file. We added them to system.xml
[6]:
!xtp_run -e einternal -c energies_file=system.xml -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... einternal
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... einternal
Using 1 threads
... ... Site, reorg. energies from system.xml.
... ... Read in site, reorg. energies for 1000 segments. Wrote MD topology (step = 0, time = 0) to state.hdf5
... .
Compute site energy¶
In this step we will perform some QMMM calculations to compute the site energies. The qmmm_mm.xml file contains some predefined settings to perform the MM calculations. Let us first copy these settings into the state file. Instead of using the -c option we now use the -o option to read in options from an xml file.
[7]:
!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j "write"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
... ... Writing job file qmmm_mm_jobs.xml
... ... In total 4000 jobs
Changes have not been written to state file.
The previous command generates a qmmm_mm_jobs.xml containing 4000 MM jobs to compute, if you examine that file, it should look something like
<jobs>
<job>
<id>0</id>
<tag>Methane_0:n</tag>
<input>
<site_energies>0:n</site_energies>
<regions>
<region>
<id>0</id>
<segments>0:n</segments>
</region>
</regions>
</input>
<status>AVAILABLE</status>
</job>
...
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 as follows,
[8]:
!sed -i "s/AVAILABLE/COMPLETE/g" qmmm_mm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
Now we can run the jobs and save the results in the state file
[9]:
!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -x 2 -j "run"
!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j "read"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 2 openmp threads for 1x2=2 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
MST ERR Job file = 'qmmm_mm_jobs.xml', cache size = 8
MST ERR Initialize jobs from qmmm_mm_jobs.xml
MST ERR Registered 4000 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... Regions created
T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16
T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14
T00 ERR ... 2026-3-27 6:17:19 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb
T00 ERR ... 2026-3-27 6:17:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2026-3-27 6:17:19 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2026-3-27 6:17:19 Evaluating polarregion 0
T00 ERR ... 2026-3-27 6:17:19 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2026-3-27 6:17:19 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2026-3-27 6:17:19 CG: #iterations: 6, estimated error: 1.68317e-05
T00 ERR ... Total static energy [hrt]= 8.121948104e-05
T00 ERR ... Total polar energy [hrt]= -0.0001235439304
T00 ERR ... Total energy [hrt]= -4.232444934e-05
T00 ERR ... 2026-3-27 6:17:19 Evaluating staticregion 1
T00 ERR ... 2026-3-27 6:17:19 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 1
T00 ERR ... Regions created
T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1
T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
T00 ERR ... 2026-3-27 6:17:19 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb
T00 ERR ... 2026-3-27 6:17:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2026-3-27 6:17:19 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2026-3-27 6:17:19 Evaluating polarregion 0
T00 ERR ... 2026-3-27 6:17:19 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2026-3-27 6:17:19 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2026-3-27 6:17:19 CG: #iterations: 25, estimated error: 3.561229575e-05
T00 ERR ... Total static energy [hrt]= -0.0009055590147
T00 ERR ... Total polar energy [hrt]= -0.03058901388
T00 ERR ... Total energy [hrt]= -0.0314945729
T00 ERR ... 2026-3-27 6:17:19 Evaluating staticregion 1
T00 ERR ... 2026-3-27 6:17:19 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 2
T00 ERR ... Regions created
T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1
T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
T00 ERR ... 2026-3-27 6:17:19 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb
T00 ERR ... 2026-3-27 6:17:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2026-3-27 6:17:19 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2026-3-27 6:17:19 Evaluating polarregion 0
T00 ERR ... 2026-3-27 6:17:19 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2026-3-27 6:17:19 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2026-3-27 6:17:19 CG: #iterations: 6, estimated error: 1.527283514e-05
T00 ERR ... Total static energy [hrt]= 0.001994038371
T00 ERR ... Total polar energy [hrt]= -0.02768723937
T00 ERR ... Total energy [hrt]= -0.025693201
T00 ERR ... 2026-3-27 6:17:19 Evaluating staticregion 1
T00 ERR ... 2026-3-27 6:17:19 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 3
T00 ERR ... Regions created
T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16
T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
T00 ERR ... 2026-3-27 6:17:19 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb
T00 ERR ... 2026-3-27 6:17:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2026-3-27 6:17:19 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2026-3-27 6:17:19 Evaluating polarregion 0
T00 ERR ... 2026-3-27 6:17:19 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2026-3-27 6:17:19 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2026-3-27 6:17:19 CG: #iterations: 6, estimated error: 2.170495882e-05
T00 ERR ... Total static energy [hrt]= 0.0002401293715
T00 ERR ... Total polar energy [hrt]= -0.0004782854373
T00 ERR ... Total energy [hrt]= -0.0002381560658
T00 ERR ... 2026-3-27 6:17:19 Evaluating staticregion 1
T00 ERR ... 2026-3-27 6:17:19 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
Found 1 states of type e
Found 1 states of type h
Found 1 states of type s
Found 1 states of type n
3996 incomplete jobs found.
Wrote MD topology (step = 0, time = 0) to state.hdf5
... .
Site energy and pair energy analysis¶
In this step we generate an histogram and compute the correlation function of site energies and pair energy differences.
[10]:
!xtp_run -e eanalyze -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... eanalyze
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... eanalyze
Using 1 threads
... ... Short-listed 1000 segments (pattern='*')
... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only.
... ... ... Statistics of site-energy differences operate on the full list.
... ... excited state e
... ... excited state h
... ... excited state s
... ... excited state t
Changes have not been written to state file.
You should now see a set of files prefixed with eanalyze containing the histrogram and correlation functions.
[11]:
!ls eanalyze*
eanalyze.pairhist_e.out eanalyze.pairlist_s.out eanalyze.sitehist_e.out
eanalyze.pairhist_h.out eanalyze.pairlist_t.out eanalyze.sitehist_h.out
eanalyze.pairhist_s.out eanalyze.sitecorr_e.out eanalyze.sitehist_s.out
eanalyze.pairhist_t.out eanalyze.sitecorr_h.out eanalyze.sitehist_t.out
eanalyze.pairlist_e.out eanalyze.sitecorr_s.out
eanalyze.pairlist_h.out eanalyze.sitecorr_t.out
QM energy calculation¶
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 provided a small options file to make the computation cheaper.
[12]:
!cat eqm.xml
<?xml version="1.0"?>
<options>
<eqm help="Executes qm calculations for individual molecules" section="sec:eqm">
<map_file>system.xml</map_file>
<gwbse>
<gw>
<mode>G0W0</mode>
</gw>
<bse>
<exctotal>10</exctotal>
</bse>
<ranges>full</ranges>
</gwbse>
<dftpackage>
<basisset>3-21G</basisset>
<auxbasisset>aux-def2-svp</auxbasisset>
</dftpackage>
</eqm>
</options>
We set the GWBSE mode to G0W0, the ranges to full and the basisset and auxbasisset to 3-21G and aux-def2-svp. For more information, check the eqm calculator options. For the sake of computational time let just compute the gw approximation and the singlet. You can also request the triplet or all
First we will write the job in a file and enable only the first 2,
[13]:
!xtp_parallel -e eqm -o eqm.xml -f state.hdf5 -s 0 -j "write"
!sed -i "s/AVAILABLE/COMPLETE/g" eqm.jobs
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' eqm.jobs
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' eqm.jobs
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... eqm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... eqm
... ... Writing job file: eqm.jobs with 1000 jobs
Changes have not been written to state file.
Now, let run these 2 jobs
[14]:
!xtp_parallel -e eqm -o eqm.xml -f state.hdf5 -x 2 -s 0 -j run -q 1
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... eqm
... ... Initialized with 1 threads.
... ... Using 2 openmp threads for 1x2=2 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... eqm
MST ERR Job file = 'eqm.jobs', cache size = 1
MST ERR Initialize jobs from eqm.jobs
MST ERR Registered 1000 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... 2026-3-27 6:17:23 Evaluating site 0
T00 ERR ... Running DFT
T00 ERR ... Running GWBSE
T00 ERR ... Running ESPFIT
T00 ERR ... ===== Running on 2 threads =====
T00 ERR ... 2026-3-27 6:17:24 Calculated Densities at Numerical Grid, Number of electrons is -2.97031e-08
T00 ERR ... 2026-3-27 6:17:24 Calculating ESP at CHELPG grid points
T00 ERR ... 2026-3-27 6:17:26 Netcharge constrained to 0
T00 ERR ... Sum of fitted charges: 4.16334e-17
T00 ERR ... RMSE of fit: 0.0011646
T00 ERR ... RRMSE of fit: 0.0678897
T00 ERR ... El Dipole from fitted charges [e*bohr]:
dx = +0.4968 dy = -0.5158 dz = +0.4028 |d|^2 = +0.6751
T00 ERR ... El Dipole from exact qm density [e*bohr]:
dx = +0.5076 dy = -0.5281 dz = +0.4123 |d|^2 = +0.7066
T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps
T00 ERR ... 2026-3-27 6:17:26 Finished evaluating site 0
T00 ERR ... Saving data to molecule_0.orb
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 1
T00 ERR ... 2026-3-27 6:17:26 Evaluating site 1
T00 ERR ... Running DFT
T00 ERR ... Running GWBSE
T00 ERR ... Running ESPFIT
T00 ERR ... ===== Running on 2 threads =====
T00 ERR ... 2026-3-27 6:17:27 Calculated Densities at Numerical Grid, Number of electrons is -2.24098e-08
T00 ERR ... 2026-3-27 6:17:27 Calculating ESP at CHELPG grid points
T00 ERR ... 2026-3-27 6:17:29 Netcharge constrained to 0
T00 ERR ... Sum of fitted charges: 2.22045e-16
T00 ERR ... RMSE of fit: 0.0011441
T00 ERR ... RRMSE of fit: 0.0642066
T00 ERR ... El Dipole from fitted charges [e*bohr]:
dx = +0.5612 dy = +0.1878 dz = +0.6118 |d|^2 = +0.7245
T00 ERR ... El Dipole from exact qm density [e*bohr]:
dx = +0.5741 dy = +0.1919 dz = +0.6258 |d|^2 = +0.7581
T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps
T00 ERR ... 2026-3-27 6:17:29 Finished evaluating site 1
T00 ERR ... Saving data to molecule_1.orb
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.
QM calculation for pairs¶
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. First, we need to copy the input to our local folder
As in the previous section, we set the GWBSE mode to G0W0, the ranges to full and the basisset and auxbasisset to 3-21G and aux-def2-svp. But we compute only the gw approximation, as the BSE is formed in the coupling step only once and we do not have to diagonalize it. For more information, check the iqm calculator options. We only compute the singlet couplings.
Before running the calculations, we need to specify in the iqm input which states to read into the jobfile for each segment type.
[15]:
!cat iqm.xml
<?xml version="1.0"?>
<options>
<iqm help="Executes qm calculations for individual molecules" section="sec:eqm">
<map_file>system.xml</map_file>
<gwbse>
<tasks>gw</tasks>
<gw>
<mode>G0W0</mode>
</gw>
<ranges>full</ranges>
</gwbse>
<dftpackage>
<basisset>3-21G</basisset>
<auxbasisset>aux-def2-svp</auxbasisset>
</dftpackage>
<bsecoupling>
<spin>singlet</spin>
</bsecoupling>
<readjobfile help="which states to read into the jobfile for each segment type">
<singlet>Methane:s1</singlet>
<triplet>Methane:t1</triplet>
<electron>Methane:e1</electron>
<hole>Methane:h1</hole>
</readjobfile>
</iqm>
</options>
Now, let’s write the jobs to the file
[16]:
!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -s 0 -j "write"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... iqm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iqm
... ... Writing job file iqm.jobs
... ... In total 12507 jobs
Changes have not been written to state file.
From the jobs that we just write down, let’s make available only the first job
[17]:
!sed -i "s/AVAILABLE/COMPLETE/g" iqm.jobs
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' iqm.jobs
Now we can run and store the jobs results
[18]:
!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -x 2 -s 0 -j run -q 1
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... iqm
... ... Initialized with 1 threads.
... ... Using 2 openmp threads for 1x2=2 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iqm
MST ERR Job file = 'iqm.jobs', cache size = 1
MST ERR Initialize jobs from iqm.jobs
MST ERR Registered 12507 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... 2026-3-27 6:17:31 Evaluating pair 0 [0:1] out of 21093
T00 ERR ... Running DFT
T00 ERR ... Calculating electronic couplings
T00 ERR ... ======WARNING=======
Coordinates of monomer and dimer atoms do not agree
T00 ERR ... Levels:Basis A[2:17] B[2:17]
T00 ERR ... Done with electronic couplings
T00 ERR ... Running GWBSE
T00 ERR ... Running BSECoupling
T00 ERR ... 2026-3-27 6:17:33 Finished evaluating pair 0:1
T00 ERR ... Orb file is not saved according to options
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.
Finally, we read the results into the state
[19]:
!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -j "read"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... iqm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iqm
ERROR Pairs [total:updated(e,h,s,t)] 21093:(1,1,1,0) Incomplete jobs: 12506
Wrote MD topology (step = 0, time = 0) to state.hdf5
... .
Coupling¶
We can now compute the classical coupling of transition in the aformentioned three stages,
We need to change in the iexcitoncl input the name map_file option and add the state. check all the available of the iexcitoncl calculator. We do this via the commandline using the -c option.
[20]:
!xtp_parallel -e iexcitoncl -c map_file=system.xml states=Methane:n2s1 -f state.hdf5 -j "write"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... iexcitoncl
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iexcitoncl
... ... Writing job file exciton.jobs
... ... In total 8586 jobs
Changes have not been written to state file.
[21]:
!head -n 15 exciton.jobs
<jobs>
<job>
<id>0</id>
<tag></tag>
<input>
<segment id="0" mps_file="MP_FILES/Methane_n2s1.mps" type="Methane">0</segment>
<segment id="2" mps_file="MP_FILES/Methane_n2s1.mps" type="Methane">2</segment>
</input>
<status>AVAILABLE</status>
</job>
<job>
<id>1</id>
<tag></tag>
<input>
<segment id="0" mps_file="MP_FILES/Methane_n2s1.mps" type="Methane">0</segment>
Now we can run and save the jobs. For demo purposes we will run only the first job
[22]:
!sed -i "s/AVAILABLE/COMPLETE/g" exciton.jobs
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' exciton.jobs
!xtp_parallel -e iexcitoncl -c map_file=system.xml states=Methane:n2s1 -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... iexcitoncl
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iexcitoncl
MST ERR Job file = 'exciton.jobs', cache size = 8
MST ERR Initialize jobs from exciton.jobs
MST ERR Registered 8586 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... 2026-3-27 6:17:37 Evaluating pair 0 [0:2]
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.
[23]:
!xtp_parallel -e iexcitoncl -c map_file=system.xml -f state.hdf5 -j "read"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... iexcitoncl
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iexcitoncl
ERROR Neighborlist size 21093
ERROR Pairs in jobfile [total:updated:incomplete] 8586:1:8585
Wrote MD topology (step = 0, time = 0) to state.hdf5
... .
Coupling analysis¶
Using the coupling computed in the previous steps, we will generate an histogram for the squared couplings in logarithmic scale,
[24]:
!xtp_run -e ianalyze -c states=e,h,s -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... ianalyze
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... ianalyze
Using 1 threads
Calculating for state e now.
Calculating for state h now.
Calculating for state s now.
Changes have not been written to state file.
QMMM calculations¶
Finally let us run a proper qmmm calculation using the qmmm calculator
[25]:
!cat qmmm.xml
<?xml version="1.0"?>
<options>
<qmmm help="Executes qmmm calculations for individual molecules and clusters" section="sec:qmmm">
<print_regions_pdb help="print the geometry of the regions to a pdb file">true</print_regions_pdb>
<max_iterations help="max iterations for qmmm scf loop">50</max_iterations>
<map_file help="xml file with segment definition">system.xml</map_file>
<job_file help="name of jobfile to which jobs are written">qmmm_jobs.xml</job_file>
<io_jobfile>
<states>n s1 t1</states>
</io_jobfile>
<regions>
<qmregion help="definition of a region">
<id help="id of a region has to start from 0">0</id>
<gwbse>
<gw>
<mode>G0W0</mode>
</gw>
<bse>
<exctotal>10</exctotal>
</bse>
<ranges>full</ranges>
</gwbse>
<dftpackage>
<basisset>3-21G</basisset>
<auxbasisset>aux-def2-svp</auxbasisset>
</dftpackage>
<statetracker>
<overlap>0.8</overlap>
</statetracker>
<state help="qmstate to calculate i.e. n or s1">jobfile</state>
<segments help="which segments to include in this region and which geometry they have">jobfile</segments>
</qmregion>
<polarregion>
<id>1</id>
<cutoff>
<geometry>n</geometry>
<radius>1</radius>
<region>0</region>
</cutoff>
</polarregion>
<staticregion>
<id>2</id>
<cutoff>
<geometry>n</geometry>
<radius>1.4</radius>
<region>0</region>
</cutoff>
</staticregion>
</regions>
</qmmm>
</options>
[26]:
!xtp_parallel -e qmmm -o qmmm.xml -f state.hdf5 -j "write"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
... ... Writing job file qmmm_jobs.xml
... ... In total 3000 jobs
Changes have not been written to state file.
Lets run just the first job
[27]:
!sed -i "s/AVAILABLE/COMPLETE/g" qmmm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_jobs.xml
!xtp_parallel -e qmmm -o qmmm.xml -x 2 -f state.hdf5 -j run
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 093d0f3 (compiled Mar 27 2026, 06:14:56)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 2 openmp threads for 1x2=2 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
MST ERR Job file = 'qmmm_jobs.xml', cache size = 8
MST ERR Initialize jobs from qmmm_jobs.xml
MST ERR Registered 3000 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... Regions created
T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 10
T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15
T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15
T00 ERR ... 2026-3-27 6:17:41 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
T00 ERR ... 2026-3-27 6:17:41 --Inter Region SCF Iteration 1 of 50
T00 ERR ... 2026-3-27 6:17:41 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:17:41 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:17:41 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:17:41 Using 2 threads
T00 ERR ... 2026-3-27 6:17:41 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:17:41 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:17:41 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:17:41 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:17:41 Smallest value of AOOverlap matrix is 0.0336407
T00 ERR ... 2026-3-27 6:17:41 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:17:41 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:17:41 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:17:41 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:17:41 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:17:41 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:17:41 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:17:41 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:17:41 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:17:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:41 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:17:41 Calculating atom density for C
T00 ERR ... 2026-3-27 6:17:42 Calculating atom density for H
T00 ERR ... 2026-3-27 6:17:42 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:42 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:17:42 Total Energy -40.172292164
T00 ERR ... 2026-3-27 6:17:42 DIIs error 0.212621735565
T00 ERR ... 2026-3-27 6:17:42 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:42 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:17:42 Total Energy -40.2016986091
T00 ERR ... 2026-3-27 6:17:42 DIIs error 0.126259076498
T00 ERR ... 2026-3-27 6:17:42 Delta Etot -0.0294064451101
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:42 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:17:42 Total Energy -40.2152523639
T00 ERR ... 2026-3-27 6:17:42 DIIs error 0.0787263882965
T00 ERR ... 2026-3-27 6:17:42 Delta Etot -0.0135537548185
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:42 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:17:42 Total Energy -40.2406018585
T00 ERR ... 2026-3-27 6:17:42 DIIs error 0.0266903820968
T00 ERR ... 2026-3-27 6:17:42 Delta Etot -0.0253494946515
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:42 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:17:42 Total Energy -40.2405175866
T00 ERR ... 2026-3-27 6:17:42 DIIs error 0.0279427856112
T00 ERR ... 2026-3-27 6:17:42 Delta Etot 8.42719583218e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:42 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:17:42 Total Energy -40.2424136506
T00 ERR ... 2026-3-27 6:17:42 DIIs error 0.00027533111866
T00 ERR ... 2026-3-27 6:17:42 Delta Etot -0.00189606401688
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:42 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:17:42 Total Energy -40.2424138451
T00 ERR ... 2026-3-27 6:17:42 DIIs error 1.66727174158e-05
T00 ERR ... 2026-3-27 6:17:42 Delta Etot -1.94532397302e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:42 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:17:42 Total Energy -40.2424138452
T00 ERR ... 2026-3-27 6:17:42 DIIs error 8.58596701275e-06
T00 ERR ... 2026-3-27 6:17:42 Delta Etot -9.11128950065e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:42 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:17:42 Total Energy -40.2424138455
T00 ERR ... 2026-3-27 6:17:42 DIIs error 2.48685032516e-06
T00 ERR ... 2026-3-27 6:17:42 Delta Etot -2.4636648277e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:42 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:17:42 Total Energy -40.2424138455
T00 ERR ... 2026-3-27 6:17:42 DIIs error 6.98715971654e-07
T00 ERR ... 2026-3-27 6:17:42 Delta Etot -2.17923457058e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:42 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:17:43 Total Energy -40.2424138455
T00 ERR ... 2026-3-27 6:17:43 DIIs error 1.20172243093e-08
T00 ERR ... 2026-3-27 6:17:43 Delta Etot -1.81188397619e-12
T00 ERR ... 2026-3-27 6:17:43 Total Energy has converged to -1.81188398e-12[Ha] after 11 iterations. DIIS error is converged up to 1.20172243e-08
T00 ERR ... 2026-3-27 6:17:43 Final Single Point Energy -40.2424138455 Ha
T00 ERR ... 2026-3-27 6:17:43 Final Local Exc contribution -5.18435612596 Ha
T00 ERR ... 2026-3-27 6:17:43 Final Non Local Ex contribution -1.63928270027 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1489317527
T00 ERR ... 1 2 -0.7132904410
T00 ERR ... 2 2 -0.4030713272
T00 ERR ... 3 2 -0.4023963806
T00 ERR ... 4 2 -0.4011120793
T00 ERR ... 5 0 +0.1603096277
T00 ERR ... 6 0 +0.2042082499
T00 ERR ... 7 0 +0.2067242790
T00 ERR ... 8 0 +0.2073711846
T00 ERR ... 9 0 +0.7230331627
T00 ERR ... 10 0 +0.7243405881
T00 ERR ... 11 0 +0.7264635791
T00 ERR ... 12 0 +1.0550127628
T00 ERR ... 13 0 +1.0860845420
T00 ERR ... 14 0 +1.0887857977
T00 ERR ... 15 0 +1.0898327460
T00 ERR ... 16 0 +1.7110608067
T00 ERR ... 2026-3-27 6:17:43 Electric Dipole is[e*bohr]:
dx=0.00699744426737
dy=0.00987002180409
dz=-0.00920995432898
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:17:43 DFT calculation took 1.628019183 seconds.
T00 ERR ... 2026-3-27 6:17:43 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:17:43 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... 2026-3-27 6:17:43 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:17:43 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:17:43 CG: #iterations: 6, estimated error: 2.00536304611e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= -0.0006100905343
T00 ERR ... Total energy [hrt]= 0.0003001749199
T00 ERR ... 2026-3-27 6:17:43 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:17:43 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803
T00 ERR ... 2026-3-27 6:17:43 Region:polarregion 1 is not converged deltaE=0.0003001749199
T00 ERR ... 2026-3-27 6:17:43 --Total Energy all regions -40.24211367
T00 ERR ... 2026-3-27 6:17:43 --Inter Region SCF Iteration 2 of 50
T00 ERR ... 2026-3-27 6:17:43 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:17:43 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:17:43 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:17:43 Using 2 threads
T00 ERR ... 2026-3-27 6:17:43 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:17:43 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:17:43 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:17:43 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:17:43 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:17:43 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:17:43 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:17:43 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:17:43 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:17:43 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:17:43 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0015 -0.0009 -0.0014
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0003 -0.0004 +0.0009
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0025 +0.0030 -0.0028
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0018 +0.0027 +0.0048
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 +0.0009 +0.0003 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0011 +0.0054 +0.0020
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0013 +0.0001 -0.0010
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0031 -0.0003 +0.0013
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 +0.0004 -0.0004 +0.0004
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0012 +0.0017 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0010 -0.0012 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0014 -0.0012 +0.0006
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0024 -0.0025 -0.0022
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0014 -0.0014 +0.0034
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 -0.0001 -0.0021 -0.0002
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 -0.0005 -0.0035 -0.0004
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0022 +0.0014 +0.0015
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0008 -0.0012 +0.0015
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0029 +0.0004 +0.0003
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0044 +0.0027 -0.0009
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0003 -0.0006 +0.0029
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0003 -0.0017 -0.0004
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0011 -0.0014 +0.0030
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0040 +0.0012 +0.0051
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 +0.0002 -0.0018
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0006 -0.0026 +0.0019
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0010 +0.0014 +0.0001
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0009 +0.0010 +0.0051
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0002 -0.0014 -0.0006
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0009 +0.0003
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0006 -0.0011 +0.0004
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0023 -0.0001 +0.0009
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0029 +0.0017 -0.0014
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0012 +0.0005 +0.0014
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0006 -0.0007 +0.0023
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0019 +0.0016 +0.0003
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0007 +0.0031 +0.0009
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0008 -0.0013 -0.0031
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0044 -0.0010 +0.0007
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0013 +0.0000 +0.0022
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0009 -0.0007 -0.0001
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0010 -0.0012 -0.0000
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0016 +0.0003 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0020 -0.0008 +0.0016
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0009 -0.0001
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0002 -0.0002 -0.0002
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0002 -0.0011
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0007 +0.0011
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:17:43 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:17:43 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:17:43 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:17:43 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:43 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:17:43 Calculating atom density for C
T00 ERR ... 2026-3-27 6:17:44 Calculating atom density for H
T00 ERR ... 2026-3-27 6:17:44 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:44 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:17:44 Total Energy -40.176507604
T00 ERR ... 2026-3-27 6:17:44 DIIs error 0.212642941611
T00 ERR ... 2026-3-27 6:17:44 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:44 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:17:44 Total Energy -40.2059309816
T00 ERR ... 2026-3-27 6:17:44 DIIs error 0.126268071403
T00 ERR ... 2026-3-27 6:17:44 Delta Etot -0.0294233775378
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:44 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:17:44 Total Energy -40.2194928644
T00 ERR ... 2026-3-27 6:17:44 DIIs error 0.0787286108456
T00 ERR ... 2026-3-27 6:17:44 Delta Etot -0.0135618828149
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:44 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:17:44 Total Energy -40.2448560163
T00 ERR ... 2026-3-27 6:17:44 DIIs error 0.0267032635478
T00 ERR ... 2026-3-27 6:17:44 Delta Etot -0.0253631518658
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:44 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:17:44 Total Energy -40.2447723253
T00 ERR ... 2026-3-27 6:17:44 DIIs error 0.0279524557323
T00 ERR ... 2026-3-27 6:17:44 Delta Etot 8.36909188138e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:44 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:17:44 Total Energy -40.2466692844
T00 ERR ... 2026-3-27 6:17:44 DIIs error 0.000273158113264
T00 ERR ... 2026-3-27 6:17:44 Delta Etot -0.00189695900998
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:44 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:17:44 Total Energy -40.2466694758
T00 ERR ... 2026-3-27 6:17:44 DIIs error 1.66789450921e-05
T00 ERR ... 2026-3-27 6:17:44 Delta Etot -1.9142214569e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:44 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:17:44 Total Energy -40.2466694759
T00 ERR ... 2026-3-27 6:17:44 DIIs error 8.58247166399e-06
T00 ERR ... 2026-3-27 6:17:44 Delta Etot -9.21218656913e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:44 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:17:44 Total Energy -40.2466694761
T00 ERR ... 2026-3-27 6:17:44 DIIs error 2.49202783011e-06
T00 ERR ... 2026-3-27 6:17:44 Delta Etot -2.45869102855e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:44 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:17:44 Total Energy -40.2466694761
T00 ERR ... 2026-3-27 6:17:44 DIIs error 6.99530884422e-07
T00 ERR ... 2026-3-27 6:17:44 Delta Etot -2.1856294552e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:44 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:17:45 Total Energy -40.2466694761
T00 ERR ... 2026-3-27 6:17:45 DIIs error 1.20052227674e-08
T00 ERR ... 2026-3-27 6:17:45 Delta Etot -1.83320025826e-12
T00 ERR ... 2026-3-27 6:17:45 Total Energy has converged to -1.83320026e-12[Ha] after 11 iterations. DIIS error is converged up to 1.20052228e-08
T00 ERR ... 2026-3-27 6:17:45 Final Single Point Energy -40.2466694761 Ha
T00 ERR ... 2026-3-27 6:17:45 Final Local Exc contribution -5.18438665543 Ha
T00 ERR ... 2026-3-27 6:17:45 Final Non Local Ex contribution -1.63929070668 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1492575691
T00 ERR ... 1 2 -0.7136670548
T00 ERR ... 2 2 -0.4033850263
T00 ERR ... 3 2 -0.4027679148
T00 ERR ... 4 2 -0.4015036443
T00 ERR ... 5 0 +0.1600847792
T00 ERR ... 6 0 +0.2040536001
T00 ERR ... 7 0 +0.2064983176
T00 ERR ... 8 0 +0.2070188593
T00 ERR ... 9 0 +0.7225963232
T00 ERR ... 10 0 +0.7238947957
T00 ERR ... 11 0 +0.7260292799
T00 ERR ... 12 0 +1.0546673719
T00 ERR ... 13 0 +1.0858849383
T00 ERR ... 14 0 +1.0885046100
T00 ERR ... 15 0 +1.0894811771
T00 ERR ... 16 0 +1.7107222300
T00 ERR ... 2026-3-27 6:17:45 Electric Dipole is[e*bohr]:
dx=0.00685376198564
dy=0.00923445964007
dz=-0.00815833189199
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:17:45 DFT calculation took 1.638362682 seconds.
T00 ERR ... 2026-3-27 6:17:45 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:17:45 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... 2026-3-27 6:17:45 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:17:45 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:17:45 CG: #iterations: 2, estimated error: 3.22550455283e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= -0.0006099814215
T00 ERR ... Total energy [hrt]= 0.0003002840327
T00 ERR ... 2026-3-27 6:17:45 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:17:45 Writing checkpoint to checkpoint_iter_2.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=-0.004255630657 RMS Dmat=9.662261124e-05 MaxDmat=0.0005641721308
T00 ERR ... 2026-3-27 6:17:45 Region:polarregion 1 is converged deltaE=1.091127562e-07
T00 ERR ... 2026-3-27 6:17:45 --Total Energy all regions -40.24636919
T00 ERR ... 2026-3-27 6:17:45 --Inter Region SCF Iteration 3 of 50
T00 ERR ... 2026-3-27 6:17:45 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:17:45 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:17:45 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:17:45 Using 2 threads
T00 ERR ... 2026-3-27 6:17:45 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:17:45 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:17:45 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:17:45 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:17:45 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:17:45 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:17:45 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:17:45 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:17:45 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:17:45 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:17:45 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0015 -0.0009 -0.0014
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0003 -0.0004 +0.0009
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0025 +0.0030 -0.0028
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0018 +0.0027 +0.0048
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 +0.0009 +0.0003 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0011 +0.0054 +0.0020
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0013 +0.0001 -0.0010
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0031 -0.0003 +0.0013
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 +0.0004 -0.0004 +0.0004
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0012 +0.0017 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0010 -0.0012 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0014 -0.0012 +0.0006
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0024 -0.0025 -0.0022
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0014 -0.0014 +0.0034
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 -0.0001 -0.0021 -0.0002
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 -0.0005 -0.0035 -0.0004
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0022 +0.0014 +0.0015
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0008 -0.0012 +0.0015
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0029 +0.0004 +0.0003
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0044 +0.0027 -0.0009
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0003 -0.0006 +0.0029
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0003 -0.0017 -0.0004
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0011 -0.0014 +0.0030
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0041 +0.0012 +0.0051
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 +0.0002 -0.0018
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0006 -0.0026 +0.0019
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0010 +0.0014 +0.0001
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0009 +0.0010 +0.0051
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0002 -0.0014 -0.0006
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0009 +0.0003
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0006 -0.0011 +0.0004
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0023 -0.0001 +0.0009
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0029 +0.0017 -0.0014
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0012 +0.0005 +0.0014
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0006 -0.0007 +0.0023
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0019 +0.0016 +0.0003
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0007 +0.0031 +0.0009
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0008 -0.0013 -0.0031
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0044 -0.0010 +0.0007
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0013 -0.0000 +0.0022
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0009 -0.0007 -0.0002
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0010 -0.0012 -0.0000
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0016 +0.0003 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0020 -0.0008 +0.0016
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0009 -0.0001
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0002 -0.0002 -0.0002
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0002 -0.0011
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0007 +0.0011
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:17:45 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:17:45 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:17:45 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:17:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:45 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:17:45 Calculating atom density for C
T00 ERR ... 2026-3-27 6:17:46 Calculating atom density for H
T00 ERR ... 2026-3-27 6:17:46 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:46 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:17:46 Total Energy -40.1765223871
T00 ERR ... 2026-3-27 6:17:46 DIIs error 0.212642996421
T00 ERR ... 2026-3-27 6:17:46 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:46 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:17:46 Total Energy -40.2059458096
T00 ERR ... 2026-3-27 6:17:46 DIIs error 0.126268093685
T00 ERR ... 2026-3-27 6:17:46 Delta Etot -0.0294234224308
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:46 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:17:46 Total Energy -40.2195077138
T00 ERR ... 2026-3-27 6:17:46 DIIs error 0.0787286157622
T00 ERR ... 2026-3-27 6:17:46 Delta Etot -0.0135619042575
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:46 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:17:46 Total Energy -40.244870902
T00 ERR ... 2026-3-27 6:17:46 DIIs error 0.0267032171349
T00 ERR ... 2026-3-27 6:17:46 Delta Etot -0.0253631882027
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:46 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:17:46 Total Energy -40.2447872125
T00 ERR ... 2026-3-27 6:17:46 DIIs error 0.0279524015075
T00 ERR ... 2026-3-27 6:17:46 Delta Etot 8.3689507349e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:46 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:17:46 Total Energy -40.2466841739
T00 ERR ... 2026-3-27 6:17:46 DIIs error 0.000273153181994
T00 ERR ... 2026-3-27 6:17:46 Delta Etot -0.00189696140664
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:46 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:17:46 Total Energy -40.2466843653
T00 ERR ... 2026-3-27 6:17:46 DIIs error 1.66790451939e-05
T00 ERR ... 2026-3-27 6:17:46 Delta Etot -1.91414649464e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:46 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:17:46 Total Energy -40.2466843654
T00 ERR ... 2026-3-27 6:17:46 DIIs error 8.58251299801e-06
T00 ERR ... 2026-3-27 6:17:46 Delta Etot -9.21005494092e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:46 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:17:46 Total Energy -40.2466843657
T00 ERR ... 2026-3-27 6:17:46 DIIs error 2.49233717444e-06
T00 ERR ... 2026-3-27 6:17:46 Delta Etot -2.45890419137e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:46 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:17:46 Total Energy -40.2466843657
T00 ERR ... 2026-3-27 6:17:46 DIIs error 6.99584703727e-07
T00 ERR ... 2026-3-27 6:17:46 Delta Etot -2.19486651076e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:46 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:17:47 Total Energy -40.2466843657
T00 ERR ... 2026-3-27 6:17:47 DIIs error 1.2005231506e-08
T00 ERR ... 2026-3-27 6:17:47 Delta Etot -1.74082970261e-12
T00 ERR ... 2026-3-27 6:17:47 Total Energy has converged to -1.7408297e-12[Ha] after 11 iterations. DIIS error is converged up to 1.20052315e-08
T00 ERR ... 2026-3-27 6:17:47 Final Single Point Energy -40.2466843657 Ha
T00 ERR ... 2026-3-27 6:17:47 Final Local Exc contribution -5.18438674197 Ha
T00 ERR ... 2026-3-27 6:17:47 Final Non Local Ex contribution -1.6392907299 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1492587950
T00 ERR ... 1 2 -0.7136684224
T00 ERR ... 2 2 -0.4033854199
T00 ERR ... 3 2 -0.4027695135
T00 ERR ... 4 2 -0.4015055682
T00 ERR ... 5 0 +0.1600840536
T00 ERR ... 6 0 +0.2040549415
T00 ERR ... 7 0 +0.2064972625
T00 ERR ... 8 0 +0.2070151281
T00 ERR ... 9 0 +0.7225954352
T00 ERR ... 10 0 +0.7238934026
T00 ERR ... 11 0 +0.7260270156
T00 ERR ... 12 0 +1.0546664566
T00 ERR ... 13 0 +1.0858859500
T00 ERR ... 14 0 +1.0885031087
T00 ERR ... 15 0 +1.0894779290
T00 ERR ... 16 0 +1.7107209315
T00 ERR ... 2026-3-27 6:17:47 Electric Dipole is[e*bohr]:
dx=0.006849434264
dy=0.00921442549333
dz=-0.0081252746361
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:17:47 DFT calculation took 1.623626391 seconds.
T00 ERR ... 2026-3-27 6:17:47 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:17:47 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... 2026-3-27 6:17:47 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:17:47 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:17:47 CG: #iterations: 0, estimated error: 1.83589513417e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= -0.0006099814187
T00 ERR ... Total energy [hrt]= 0.0003002840355
T00 ERR ... 2026-3-27 6:17:47 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:17:47 Writing checkpoint to checkpoint_iter_3.hdf5
T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956958e-05 RMS Dmat=2.039532388e-06 MaxDmat=1.056655171e-05
T00 ERR ... 2026-3-27 6:17:47 Region:polarregion 1 is converged deltaE=2.832858395e-12
T00 ERR ... 2026-3-27 6:17:47 --Total Energy all regions -40.24638408
T00 ERR ... 2026-3-27 6:17:47 Job converged after 3 iterations.
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 1
T00 ERR ... Initial state: s1
T00 ERR ... Using overlap filter with threshold 0.8
T00 ERR ... Regions created
T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0
T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15
T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15
T00 ERR ... 2026-3-27 6:17:47 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb
T00 ERR ... 2026-3-27 6:17:47 --Inter Region SCF Iteration 1 of 50
T00 ERR ... 2026-3-27 6:17:47 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:17:47 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:17:47 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:17:47 Using 2 threads
T00 ERR ... 2026-3-27 6:17:47 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:17:47 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:17:47 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:17:47 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:17:47 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:17:47 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:17:47 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:17:47 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:17:47 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:17:47 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:17:47 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:17:47 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:17:47 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:17:47 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:17:47 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:47 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:17:47 Calculating atom density for C
T00 ERR ... 2026-3-27 6:17:48 Calculating atom density for H
T00 ERR ... 2026-3-27 6:17:48 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:48 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:17:48 Total Energy -40.172292164
T00 ERR ... 2026-3-27 6:17:48 DIIs error 0.212621735565
T00 ERR ... 2026-3-27 6:17:48 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:48 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:17:48 Total Energy -40.2016986091
T00 ERR ... 2026-3-27 6:17:48 DIIs error 0.126259076498
T00 ERR ... 2026-3-27 6:17:48 Delta Etot -0.0294064451101
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:48 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:17:48 Total Energy -40.2152523639
T00 ERR ... 2026-3-27 6:17:48 DIIs error 0.0787263882965
T00 ERR ... 2026-3-27 6:17:48 Delta Etot -0.0135537548185
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:48 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:17:48 Total Energy -40.2406018585
T00 ERR ... 2026-3-27 6:17:48 DIIs error 0.0266903820968
T00 ERR ... 2026-3-27 6:17:48 Delta Etot -0.0253494946516
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:48 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:17:48 Total Energy -40.2405175866
T00 ERR ... 2026-3-27 6:17:48 DIIs error 0.0279427856112
T00 ERR ... 2026-3-27 6:17:48 Delta Etot 8.42719583289e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:48 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:17:48 Total Energy -40.2424136506
T00 ERR ... 2026-3-27 6:17:48 DIIs error 0.000275331118809
T00 ERR ... 2026-3-27 6:17:48 Delta Etot -0.00189606401685
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:48 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:17:48 Total Energy -40.2424138451
T00 ERR ... 2026-3-27 6:17:48 DIIs error 1.667271742e-05
T00 ERR ... 2026-3-27 6:17:48 Delta Etot -1.9453244704e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:48 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:17:48 Total Energy -40.2424138452
T00 ERR ... 2026-3-27 6:17:48 DIIs error 8.58596702448e-06
T00 ERR ... 2026-3-27 6:17:48 Delta Etot -9.10702624424e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:48 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:17:48 Total Energy -40.2424138455
T00 ERR ... 2026-3-27 6:17:48 DIIs error 2.48685036425e-06
T00 ERR ... 2026-3-27 6:17:48 Delta Etot -2.46380693625e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:48 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:17:49 Total Energy -40.2424138455
T00 ERR ... 2026-3-27 6:17:49 DIIs error 6.98716001742e-07
T00 ERR ... 2026-3-27 6:17:49 Delta Etot -2.18065565605e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:49 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:17:49 Total Energy -40.2424138455
T00 ERR ... 2026-3-27 6:17:49 DIIs error 1.20172255058e-08
T00 ERR ... 2026-3-27 6:17:49 Delta Etot -1.74793512997e-12
T00 ERR ... 2026-3-27 6:17:49 Total Energy has converged to -1.74793513e-12[Ha] after 11 iterations. DIIS error is converged up to 1.20172255e-08
T00 ERR ... 2026-3-27 6:17:49 Final Single Point Energy -40.2424138455 Ha
T00 ERR ... 2026-3-27 6:17:49 Final Local Exc contribution -5.18435612596 Ha
T00 ERR ... 2026-3-27 6:17:49 Final Non Local Ex contribution -1.63928270027 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1489317527
T00 ERR ... 1 2 -0.7132904410
T00 ERR ... 2 2 -0.4030713272
T00 ERR ... 3 2 -0.4023963806
T00 ERR ... 4 2 -0.4011120793
T00 ERR ... 5 0 +0.1603096277
T00 ERR ... 6 0 +0.2042082499
T00 ERR ... 7 0 +0.2067242790
T00 ERR ... 8 0 +0.2073711846
T00 ERR ... 9 0 +0.7230331627
T00 ERR ... 10 0 +0.7243405881
T00 ERR ... 11 0 +0.7264635791
T00 ERR ... 12 0 +1.0550127628
T00 ERR ... 13 0 +1.0860845420
T00 ERR ... 14 0 +1.0887857977
T00 ERR ... 15 0 +1.0898327460
T00 ERR ... 16 0 +1.7110608067
T00 ERR ... 2026-3-27 6:17:49 Electric Dipole is[e*bohr]:
dx=0.00699744426737
dy=0.0098700218041
dz=-0.00920995432898
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:17:49 DFT calculation took 1.624268187 seconds.
T00 ERR ... 2026-3-27 6:17:49 RPA level range [0:16]
T00 ERR ... 2026-3-27 6:17:49 GW level range [0:16]
T00 ERR ... 2026-3-27 6:17:49 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-3-27 6:17:49 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2026-3-27 6:17:49 Using 2 threads
T00 ERR ... 2026-3-27 6:17:49 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-3-27 6:17:49 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-3-27 6:17:49 DFT data was created by xtp
T00 ERR ... 2026-3-27 6:17:49 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-3-27 6:17:49 Filled DFT Basis of size 17
T00 ERR ... 2026-3-27 6:17:49 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-3-27 6:17:49 Filled Auxbasis of size 104
T00 ERR ... 2026-3-27 6:17:49 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:17:49 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:17:49 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:49 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-3-27 6:17:49 Calculated exchange-correlation expectation values
T00 ERR ... 2026-3-27 6:17:49 Calculated Hartree exchange contribution
T00 ERR ... 2026-3-27 6:17:49 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215366 Hartree
T00 ERR ... Level = 0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516
T00 ERR ... Level = 1 DFT = -0.7133 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8252
T00 ERR ... Level = 2 DFT = -0.4031 VXC = -0.3961 S-X = -0.5289 S-C = +0.0325 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4024 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5026
T00 ERR ... HOMO = 4 DFT = -0.4011 VXC = -0.3967 S-X = -0.5297 S-C = +0.0327 GWA = -0.5013
T00 ERR ... LUMO = 5 DFT = +0.1603 VXC = -0.2414 S-X = -0.1016 S-C = -0.0247 GWA = +0.2755
T00 ERR ... Level = 6 DFT = +0.2042 VXC = -0.2616 S-X = -0.1100 S-C = -0.0238 GWA = +0.3320
T00 ERR ... Level = 7 DFT = +0.2067 VXC = -0.2615 S-X = -0.1099 S-C = -0.0238 GWA = +0.3345
T00 ERR ... Level = 8 DFT = +0.2074 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3351
T00 ERR ... Level = 9 DFT = +0.7230 VXC = -0.3180 S-X = -0.1080 S-C = -0.0635 GWA = +0.8695
T00 ERR ... Level = 10 DFT = +0.7243 VXC = -0.3181 S-X = -0.1079 S-C = -0.0637 GWA = +0.8708
T00 ERR ... Level = 11 DFT = +0.7265 VXC = -0.3182 S-X = -0.1076 S-C = -0.0643 GWA = +0.8727
T00 ERR ... Level = 12 DFT = +1.0550 VXC = -0.4047 S-X = -0.1334 S-C = -0.0315 GWA = +1.2948
T00 ERR ... Level = 13 DFT = +1.0861 VXC = -0.3954 S-X = -0.1270 S-C = -0.1727 GWA = +1.1818
T00 ERR ... Level = 14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844
T00 ERR ... Level = 15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853
T00 ERR ... Level = 16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329
T00 ERR ... 2026-3-27 6:17:49 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-3-27 6:17:49 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.551641 DQP = -10.551825
T00 ERR ... Level = 1 PQP = -0.825202 DQP = -0.825580
T00 ERR ... Level = 2 PQP = -0.503333 DQP = -0.503551
T00 ERR ... Level = 3 PQP = -0.502605 DQP = -0.502816
T00 ERR ... HOMO = 4 PQP = -0.501296 DQP = -0.501526
T00 ERR ... LUMO = 5 PQP = +0.275492 DQP = +0.267593
T00 ERR ... Level = 6 PQP = +0.331983 DQP = +0.330537
T00 ERR ... Level = 7 PQP = +0.334470 DQP = +0.332640
T00 ERR ... Level = 8 PQP = +0.335068 DQP = +0.333439
T00 ERR ... Level = 9 PQP = +0.869488 DQP = +0.867410
T00 ERR ... Level = 10 PQP = +0.870810 DQP = +0.868845
T00 ERR ... Level = 11 PQP = +0.872736 DQP = +0.870820
T00 ERR ... Level = 12 PQP = +1.294774 DQP = +1.185129
T00 ERR ... Level = 13 PQP = +1.181776 DQP = +1.188054
T00 ERR ... Level = 14 PQP = +1.184423 DQP = +1.189876
T00 ERR ... Level = 15 PQP = +1.185290 DQP = +1.289399
T00 ERR ... Level = 16 PQP = +1.932946 DQP = +1.946737
T00 ERR ... 2026-3-27 6:17:49 Diagonalized QP Hamiltonian
T00 ERR ... 2026-3-27 6:17:49 GW calculation took 0.109314971 seconds.
T00 ERR ... 2026-3-27 6:17:49 Setup Full triplet hamiltonian
T00 ERR ... 2026-3-27 6:17:49 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:17:49 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:17:49 DPR Correction
T00 ERR ... 2026-3-27 6:17:49 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:17:49 iter Search Space Norm
T00 ERR ... 2026-3-27 6:17:49 0 40 9.28e-02 0.00% converged
T00 ERR ... 2026-3-27 6:17:49 1 55 9.92e-03 0.00% converged
T00 ERR ... 2026-3-27 6:17:49 2 70 2.32e-04 60.00% converged
T00 ERR ... 2026-3-27 6:17:49 3 76 2.27e-05 100.00% converged
T00 ERR ... 2026-3-27 6:17:49 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:17:49-----------------------------------
T00 ERR ... 2026-3-27 6:17:49- Davidson ran for 0.016175773secs.
T00 ERR ... 2026-3-27 6:17:49-----------------------------------
T00 ERR ... 2026-3-27 6:17:49 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.665630667983 eV lamdba = +106.30 nm <FT> = +23.0861 <K_d> = -11.4205
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.774952720278 eV lamdba = +105.31 nm <FT> = +23.0195 <K_d> = -11.2445
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.809053701923 eV lamdba = +105.00 nm <FT> = +22.3315 <K_d> = -10.5225
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.826299151043 eV lamdba = +104.85 nm <FT> = +22.2631 <K_d> = -10.4368
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.748837120614 eV lamdba = +90.19 nm <FT> = +22.2967 <K_d> = -8.5479
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.797782729511 eV lamdba = +89.87 nm <FT> = +22.3234 <K_d> = -8.5257
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.888806700849 eV lamdba = +89.28 nm <FT> = +22.3631 <K_d> = -8.4743
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.201852572950 eV lamdba = +87.31 nm <FT> = +22.8286 <K_d> = -8.6267
T00 ERR ... HOMO-0 -> LUMO+1 : 53.2%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.219656423459 eV lamdba = +87.20 nm <FT> = +22.8548 <K_d> = -8.6351
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.350507816190 eV lamdba = +86.41 nm <FT> = +22.8512 <K_d> = -8.5007
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:49 Setup Full singlet hamiltonian
T00 ERR ... 2026-3-27 6:17:49 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:17:49 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:17:49 DPR Correction
T00 ERR ... 2026-3-27 6:17:49 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:17:49 iter Search Space Norm
T00 ERR ... 2026-3-27 6:17:49 0 40 1.12e-01 0.00% converged
T00 ERR ... 2026-3-27 6:17:49 1 55 4.77e-03 0.00% converged
T00 ERR ... 2026-3-27 6:17:49 2 70 1.13e-04 80.00% converged
T00 ERR ... 2026-3-27 6:17:49 3 77 2.85e-05 100.00% converged
T00 ERR ... 2026-3-27 6:17:49 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:17:49-----------------------------------
T00 ERR ... 2026-3-27 6:17:49- Davidson ran for 0.014766111secs.
T00 ERR ... 2026-3-27 6:17:49-----------------------------------
T00 ERR ... 2026-3-27 6:17:49 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.885560696307 eV lamdba = +89.30 nm <FT> = +21.2565 <K_x> = +1.0501 <K_d> = -8.4211
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5170 dy = -0.4956 dz = +0.3957 |d|^2 = +0.6694 f = +0.2277
T00 ERR ... HOMO-0 -> LUMO+0 : 99.6%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.922952146953 eV lamdba = +89.06 nm <FT> = +21.2950 <K_x> = +1.0609 <K_d> = -8.4329
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2394 dy = +0.6280 dz = +0.4924 |d|^2 = +0.6942 f = +0.2368
T00 ERR ... HOMO-1 -> LUMO+0 : 99.4%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.951067033225 eV lamdba = +88.88 nm <FT> = +21.3243 <K_x> = +1.1321 <K_d> = -8.5054
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6422 dy = -0.2431 dz = +0.5841 |d|^2 = +0.8127 f = +0.2778
T00 ERR ... HOMO-2 -> LUMO+0 : 99.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.588374093891 eV lamdba = +85.00 nm <FT> = +22.7977 <K_x> = +0.2774 <K_d> = -8.4867
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1094 dy = +0.0315 dz = -0.0353 |d|^2 = +0.0142 f = +0.0051
T00 ERR ... HOMO-0 -> LUMO+1 : 58.7%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.611882504077 eV lamdba = +84.86 nm <FT> = +22.8232 <K_x> = +0.2741 <K_d> = -8.4854
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0014 dy = -0.0784 dz = -0.0871 |d|^2 = +0.0137 f = +0.0049
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.625390948886 eV lamdba = +84.78 nm <FT> = +22.8467 <K_x> = +0.2585 <K_d> = -8.4797
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0126 dy = +0.0115 dz = +0.0046 |d|^2 = +0.0003 f = +0.0001
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.968907075836 eV lamdba = +82.84 nm <FT> = +22.8328 <K_x> = +0.7085 <K_d> = -8.5725
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0255 dy = +0.0025 dz = -0.0434 |d|^2 = +0.0025 f = +0.0009
T00 ERR ...
T00 ERR ... S = 8 Omega = +14.985595455752 eV lamdba = +82.75 nm <FT> = +22.8504 <K_x> = +0.7057 <K_d> = -8.5705
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0094 dy = -0.0298 dz = -0.0090 |d|^2 = +0.0011 f = +0.0004
T00 ERR ...
T00 ERR ... S = 9 Omega = +16.009256637480 eV lamdba = +77.46 nm <FT> = +23.1897 <K_x> = +2.2410 <K_d> = -9.4215
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9434 dy = +0.9036 dz = -0.5294 |d|^2 = +1.9867 f = +0.7792
T00 ERR ... HOMO-2 -> LUMO+1 : 60.0%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.024599729416 eV lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007
T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0483 dy = -0.9546 dz = +0.2601 |d|^2 = +2.0780 f = +0.8158
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:49 BSE calculation took 0.033572251 seconds.
T00 ERR ... 2026-3-27 6:17:49 GWBSE calculation finished
T00 ERR ... Filter overlap not used in first iteration as it needs a reference state
T00 ERR ... No State found by tracker using last state: s1
T00 ERR ... 2026-3-27 6:17:49 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:17:49 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:17:49 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:17:49 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:17:49 CG: #iterations: 6, estimated error: 2.16159920567e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0001195037244
T00 ERR ... Total energy [hrt]= 0.001029769179
T00 ERR ... 2026-3-27 6:17:49 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:17:49 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=-39.7321289 RMS Dmat=0.5787787312 MaxDmat=6.406578626
T00 ERR ... 2026-3-27 6:17:49 Region:polarregion 1 is not converged deltaE=0.001029769179
T00 ERR ... 2026-3-27 6:17:49 --Total Energy all regions -39.73109913
T00 ERR ... 2026-3-27 6:17:49 --Inter Region SCF Iteration 2 of 50
T00 ERR ... 2026-3-27 6:17:49 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:17:49 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:17:49 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:17:49 Using 2 threads
T00 ERR ... 2026-3-27 6:17:49 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:17:49 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:17:49 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:17:49 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:17:49 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:17:49 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:17:49 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:17:49 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:17:49 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:17:49 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:17:49 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0058 -0.0022 -0.0061
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0056 -0.0018 +0.0008
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0027 -0.0011 -0.0015
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 -0.0001 +0.0012
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0035 +0.0028 -0.0017
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0024 +0.0020 +0.0047
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 +0.0003 -0.0001 +0.0013
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0013 +0.0050 +0.0020
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0011 -0.0001 -0.0010
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0034 -0.0007 +0.0014
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 +0.0001 -0.0015 +0.0011
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0012 +0.0015 +0.0013
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0012 -0.0017 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0011 -0.0017 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0025 -0.0034 -0.0018
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0026 -0.0001 +0.0023
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0003 -0.0015 -0.0007
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0005 -0.0026 -0.0011
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0027 +0.0020 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0010 +0.0009
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0018 +0.0020 +0.0011
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0037 +0.0035 -0.0005
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0002 +0.0032
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0008 -0.0006 +0.0001
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0010 +0.0034
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0042 +0.0005 +0.0056
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0000 -0.0003 -0.0016
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0008 -0.0030 +0.0023
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0009 +0.0011 +0.0003
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0010 +0.0008 +0.0052
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0004 -0.0022 -0.0010
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0011 -0.0013 +0.0003
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0013 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0022 -0.0006 +0.0005
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0030 +0.0015 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0006 -0.0003 +0.0002
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0017
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0021 +0.0010 -0.0005
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0028 +0.0004
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0005 -0.0016 -0.0035
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0004 +0.0007
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0003 +0.0022
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0012 -0.0004 -0.0002
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0011 -0.0000
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0006 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0022 -0.0005 +0.0022
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0003 +0.0011 +0.0001
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0002 -0.0000 +0.0001
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0029 +0.0004 -0.0008
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0006 +0.0013
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:17:49 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:17:49 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:17:49 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:17:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:49 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:17:49 Calculating atom density for C
T00 ERR ... 2026-3-27 6:17:50 Calculating atom density for H
T00 ERR ... 2026-3-27 6:17:50 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:50 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:17:50 Total Energy -40.1620135766
T00 ERR ... 2026-3-27 6:17:50 DIIs error 0.212589691035
T00 ERR ... 2026-3-27 6:17:50 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:50 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:17:50 Total Energy -40.1913943746
T00 ERR ... 2026-3-27 6:17:50 DIIs error 0.126245957714
T00 ERR ... 2026-3-27 6:17:50 Delta Etot -0.0293807979536
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:50 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:17:50 Total Energy -40.204935902
T00 ERR ... 2026-3-27 6:17:50 DIIs error 0.0787234087789
T00 ERR ... 2026-3-27 6:17:50 Delta Etot -0.0135415274271
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:50 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:17:50 Total Energy -40.2302647424
T00 ERR ... 2026-3-27 6:17:50 DIIs error 0.0267021285947
T00 ERR ... 2026-3-27 6:17:50 Delta Etot -0.0253288404085
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:50 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:17:50 Total Energy -40.2301796563
T00 ERR ... 2026-3-27 6:17:50 DIIs error 0.0279588413348
T00 ERR ... 2026-3-27 6:17:50 Delta Etot 8.50861444519e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:50 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:17:50 Total Energy -40.232074345
T00 ERR ... 2026-3-27 6:17:50 DIIs error 0.000278365085445
T00 ERR ... 2026-3-27 6:17:50 Delta Etot -0.001894688719
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:50 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:17:51 Total Energy -40.2320745439
T00 ERR ... 2026-3-27 6:17:51 DIIs error 1.65842530339e-05
T00 ERR ... 2026-3-27 6:17:51 Delta Etot -1.98952989194e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:51 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:17:51 Total Energy -40.232074544
T00 ERR ... 2026-3-27 6:17:51 DIIs error 8.57831368199e-06
T00 ERR ... 2026-3-27 6:17:51 Delta Etot -8.54427639752e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:51 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:17:51 Total Energy -40.2320745443
T00 ERR ... 2026-3-27 6:17:51 DIIs error 2.51532681179e-06
T00 ERR ... 2026-3-27 6:17:51 Delta Etot -2.45456988068e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:51 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:17:51 Total Energy -40.2320745443
T00 ERR ... 2026-3-27 6:17:51 DIIs error 7.0691549163e-07
T00 ERR ... 2026-3-27 6:17:51 Delta Etot -2.22328822019e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:51 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:17:51 Total Energy -40.2320745443
T00 ERR ... 2026-3-27 6:17:51 DIIs error 1.19820590653e-08
T00 ERR ... 2026-3-27 6:17:51 Delta Etot -1.86162196769e-12
T00 ERR ... 2026-3-27 6:17:51 Total Energy has converged to -1.86162197e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19820591e-08
T00 ERR ... 2026-3-27 6:17:51 Final Single Point Energy -40.2320745443 Ha
T00 ERR ... 2026-3-27 6:17:51 Final Local Exc contribution -5.18430257235 Ha
T00 ERR ... 2026-3-27 6:17:51 Final Non Local Ex contribution -1.63926814266 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1480530665
T00 ERR ... 1 2 -0.7123317987
T00 ERR ... 2 2 -0.4027758092
T00 ERR ... 3 2 -0.4015735940
T00 ERR ... 4 2 -0.3994523263
T00 ERR ... 5 0 +0.1608149169
T00 ERR ... 6 0 +0.2036689078
T00 ERR ... 7 0 +0.2075632539
T00 ERR ... 8 0 +0.2096886907
T00 ERR ... 9 0 +0.7240276606
T00 ERR ... 10 0 +0.7252856469
T00 ERR ... 11 0 +0.7276690669
T00 ERR ... 12 0 +1.0556848513
T00 ERR ... 13 0 +1.0858930773
T00 ERR ... 14 0 +1.0898631431
T00 ERR ... 15 0 +1.0916784809
T00 ERR ... 16 0 +1.7119905473
T00 ERR ... 2026-3-27 6:17:51 Electric Dipole is[e*bohr]:
dx=0.0112642736989
dy=0.0290114838112
dz=-0.0123203729053
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:17:51 DFT calculation took 1.634186851 seconds.
T00 ERR ... 2026-3-27 6:17:51 RPA level range [0:16]
T00 ERR ... 2026-3-27 6:17:51 GW level range [0:16]
T00 ERR ... 2026-3-27 6:17:51 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-3-27 6:17:51 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2026-3-27 6:17:51 Using 2 threads
T00 ERR ... 2026-3-27 6:17:51 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-3-27 6:17:51 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-3-27 6:17:51 DFT data was created by xtp
T00 ERR ... 2026-3-27 6:17:51 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-3-27 6:17:51 Filled DFT Basis of size 17
T00 ERR ... 2026-3-27 6:17:51 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-3-27 6:17:51 Filled Auxbasis of size 104
T00 ERR ... 2026-3-27 6:17:51 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:17:51 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:17:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:51 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-3-27 6:17:51 Calculated exchange-correlation expectation values
T00 ERR ... 2026-3-27 6:17:51 Calculated Hartree exchange contribution
T00 ERR ... 2026-3-27 6:17:51 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215441 Hartree
T00 ERR ... Level = 0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507
T00 ERR ... Level = 1 DFT = -0.7123 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8242
T00 ERR ... Level = 2 DFT = -0.4028 VXC = -0.3960 S-X = -0.5287 S-C = +0.0325 GWA = -0.5031
T00 ERR ... Level = 3 DFT = -0.4016 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5018
T00 ERR ... HOMO = 4 DFT = -0.3995 VXC = -0.3969 S-X = -0.5299 S-C = +0.0329 GWA = -0.4996
T00 ERR ... LUMO = 5 DFT = +0.1608 VXC = -0.2416 S-X = -0.1017 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2037 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3315
T00 ERR ... Level = 7 DFT = +0.2076 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3352
T00 ERR ... Level = 8 DFT = +0.2097 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3373
T00 ERR ... Level = 9 DFT = +0.7240 VXC = -0.3182 S-X = -0.1082 S-C = -0.0635 GWA = +0.8705
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3181 S-X = -0.1079 S-C = -0.0638 GWA = +0.8717
T00 ERR ... Level = 11 DFT = +0.7277 VXC = -0.3178 S-X = -0.1074 S-C = -0.0643 GWA = +0.8738
T00 ERR ... Level = 12 DFT = +1.0557 VXC = -0.4047 S-X = -0.1334 S-C = -0.0321 GWA = +1.2949
T00 ERR ... Level = 13 DFT = +1.0859 VXC = -0.3960 S-X = -0.1273 S-C = -0.1735 GWA = +1.1811
T00 ERR ... Level = 14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853
T00 ERR ... Level = 15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867
T00 ERR ... Level = 16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337
T00 ERR ... 2026-3-27 6:17:51 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-3-27 6:17:51 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550701 DQP = -10.550886
T00 ERR ... Level = 1 PQP = -0.824221 DQP = -0.824634
T00 ERR ... Level = 2 PQP = -0.503053 DQP = -0.503306
T00 ERR ... Level = 3 PQP = -0.501779 DQP = -0.501990
T00 ERR ... HOMO = 4 PQP = -0.499602 DQP = -0.499804
T00 ERR ... LUMO = 5 PQP = +0.276106 DQP = +0.268028
T00 ERR ... Level = 6 PQP = +0.331451 DQP = +0.329756
T00 ERR ... Level = 7 PQP = +0.335235 DQP = +0.333702
T00 ERR ... Level = 8 PQP = +0.337337 DQP = +0.335799
T00 ERR ... Level = 9 PQP = +0.870527 DQP = +0.868730
T00 ERR ... Level = 10 PQP = +0.871700 DQP = +0.869747
T00 ERR ... Level = 11 PQP = +0.873819 DQP = +0.871707
T00 ERR ... Level = 12 PQP = +1.294860 DQP = +1.184216
T00 ERR ... Level = 13 PQP = +1.181144 DQP = +1.189016
T00 ERR ... Level = 14 PQP = +1.185321 DQP = +1.191197
T00 ERR ... Level = 15 PQP = +1.186715 DQP = +1.289759
T00 ERR ... Level = 16 PQP = +1.933716 DQP = +1.947538
T00 ERR ... 2026-3-27 6:17:51 Diagonalized QP Hamiltonian
T00 ERR ... 2026-3-27 6:17:51 GW calculation took 0.109170832 seconds.
T00 ERR ... 2026-3-27 6:17:51 Setup Full triplet hamiltonian
T00 ERR ... 2026-3-27 6:17:51 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:17:51 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:17:51 DPR Correction
T00 ERR ... 2026-3-27 6:17:51 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:17:51 iter Search Space Norm
T00 ERR ... 2026-3-27 6:17:51 0 40 9.20e-02 0.00% converged
T00 ERR ... 2026-3-27 6:17:51 1 55 9.13e-03 0.00% converged
T00 ERR ... 2026-3-27 6:17:51 2 70 2.20e-04 60.00% converged
T00 ERR ... 2026-3-27 6:17:51 3 75 2.33e-05 100.00% converged
T00 ERR ... 2026-3-27 6:17:51 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:17:51-----------------------------------
T00 ERR ... 2026-3-27 6:17:51- Davidson ran for 0.014835948secs.
T00 ERR ... 2026-3-27 6:17:51-----------------------------------
T00 ERR ... 2026-3-27 6:17:51 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.619552067006 eV lamdba = +106.72 nm <FT> = +22.8809 <K_d> = -11.2613
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.767388084485 eV lamdba = +105.38 nm <FT> = +23.0055 <K_d> = -11.2381
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.807194821983 eV lamdba = +105.02 nm <FT> = +22.3276 <K_d> = -10.5204
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.865606347975 eV lamdba = +104.50 nm <FT> = +22.4628 <K_d> = -10.5972
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.686159801989 eV lamdba = +90.60 nm <FT> = +22.2624 <K_d> = -8.5762
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.776247543476 eV lamdba = +90.01 nm <FT> = +22.3089 <K_d> = -8.5327
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.920041879086 eV lamdba = +89.08 nm <FT> = +22.3804 <K_d> = -8.4604
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.149920077839 eV lamdba = +87.63 nm <FT> = +22.7580 <K_d> = -8.6081
T00 ERR ... HOMO-0 -> LUMO+1 : 71.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.219380602852 eV lamdba = +87.20 nm <FT> = +22.8422 <K_d> = -8.6228
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.358751879412 eV lamdba = +86.36 nm <FT> = +22.8525 <K_d> = -8.4937
T00 ERR ... HOMO-2 -> LUMO+2 : 59.5%
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:51 Setup Full singlet hamiltonian
T00 ERR ... 2026-3-27 6:17:51 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:17:51 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:17:51 DPR Correction
T00 ERR ... 2026-3-27 6:17:51 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:17:51 iter Search Space Norm
T00 ERR ... 2026-3-27 6:17:51 0 40 1.13e-01 0.00% converged
T00 ERR ... 2026-3-27 6:17:51 1 55 4.89e-03 0.00% converged
T00 ERR ... 2026-3-27 6:17:51 2 70 1.21e-04 80.00% converged
T00 ERR ... 2026-3-27 6:17:51 3 76 4.53e-05 100.00% converged
T00 ERR ... 2026-3-27 6:17:51 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:17:51-----------------------------------
T00 ERR ... 2026-3-27 6:17:51- Davidson ran for 0.014513635secs.
T00 ERR ... 2026-3-27 6:17:51-----------------------------------
T00 ERR ... 2026-3-27 6:17:51 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.853538520030 eV lamdba = +89.51 nm <FT> = +21.2270 <K_x> = +1.0021 <K_d> = -8.3756
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5198 dy = -0.4559 dz = +0.3450 |d|^2 = +0.5970 f = +0.2026
T00 ERR ... HOMO-0 -> LUMO+0 : 99.0%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.911337228661 eV lamdba = +89.14 nm <FT> = +21.2962 <K_x> = +1.0488 <K_d> = -8.4336
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2450 dy = -0.6227 dz = -0.4812 |d|^2 = +0.6794 f = +0.2316
T00 ERR ... HOMO-1 -> LUMO+0 : 97.6%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.958366273297 eV lamdba = +88.84 nm <FT> = +21.3442 <K_x> = +1.1630 <K_d> = -8.5489
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6231 dy = -0.2708 dz = +0.6354 |d|^2 = +0.8653 f = +0.2959
T00 ERR ... HOMO-2 -> LUMO+0 : 97.9%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.564983682760 eV lamdba = +85.14 nm <FT> = +22.7464 <K_x> = +0.3161 <K_d> = -8.4976
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1529 dy = -0.0501 dz = +0.0252 |d|^2 = +0.0265 f = +0.0095
T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.603051647964 eV lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0386 dy = -0.1014 dz = -0.1683 |d|^2 = +0.0401 f = +0.0143
T00 ERR ... HOMO-1 -> LUMO+1 : 56.7%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.628348669572 eV lamdba = +84.77 nm <FT> = +22.8412 <K_x> = +0.2732 <K_d> = -8.4861
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0960 dy = +0.0025 dz = -0.0759 |d|^2 = +0.0150 f = +0.0054
T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.982541499989 eV lamdba = +82.76 nm <FT> = +22.8486 <K_x> = +0.7042 <K_d> = -8.5702
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0429 dy = +0.0569 dz = +0.0723 |d|^2 = +0.0103 f = +0.0038
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.000951812431 eV lamdba = +82.66 nm <FT> = +22.8816 <K_x> = +0.6835 <K_d> = -8.5641
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0297 dy = +0.0511 dz = -0.0238 |d|^2 = +0.0041 f = +0.0015
T00 ERR ... HOMO-2 -> LUMO+3 : 59.8%
T00 ERR ...
T00 ERR ... S = 9 Omega = +16.001210642374 eV lamdba = +77.49 nm <FT> = +23.1756 <K_x> = +2.2107 <K_d> = -9.3851
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9384 dy = -0.8767 dz = +0.5417 |d|^2 = +1.9427 f = +0.7616
T00 ERR ... HOMO-2 -> LUMO+1 : 58.4%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.029839444550 eV lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2961 <K_d> = -9.4906
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6291 dy = +1.1254 dz = +0.6370 |d|^2 = +2.0680 f = +0.8122
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:51 BSE calculation took 0.031936963 seconds.
T00 ERR ... 2026-3-27 6:17:51 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:17:51 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:17:51 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:17:51 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:17:51 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:17:51 CG: #iterations: 6, estimated error: 2.17451667569e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.000531564731
T00 ERR ... Total energy [hrt]= 0.001441830185
T00 ERR ... 2026-3-27 6:17:51 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:17:51 Writing checkpoint to checkpoint_iter_2.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=0.00916250791 RMS Dmat=0.03746016281 MaxDmat=0.1802179758
T00 ERR ... 2026-3-27 6:17:51 Region:polarregion 1 is not converged deltaE=0.0004120610066
T00 ERR ... 2026-3-27 6:17:51 --Total Energy all regions -39.72152456
T00 ERR ... 2026-3-27 6:17:51 --Inter Region SCF Iteration 3 of 50
T00 ERR ... 2026-3-27 6:17:51 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:17:51 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:17:51 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:17:51 Using 2 threads
T00 ERR ... 2026-3-27 6:17:51 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:17:51 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:17:51 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:17:51 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:17:51 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:17:51 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:17:51 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:17:51 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:17:51 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:17:51 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:17:51 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0076 -0.0006 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0078 +0.0004 +0.0004
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0033 -0.0010 -0.0020
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0016 +0.0006 +0.0011
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0039 +0.0030 -0.0011
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0027 +0.0017 +0.0049
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 +0.0001 -0.0004 +0.0013
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0014 +0.0049 +0.0021
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0002 -0.0010
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0035 -0.0008 +0.0015
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0000 -0.0017 +0.0011
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0012 +0.0014 +0.0013
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0013 -0.0018 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0011 -0.0018 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0026 -0.0035 -0.0018
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0028 +0.0002 +0.0019
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0003 -0.0014 -0.0009
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0024 -0.0014
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0022 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0002 -0.0010 +0.0007
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0017 +0.0025 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0037 +0.0038 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0005 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0008 -0.0003 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0005 -0.0008 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0045 +0.0003 +0.0059
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0004 -0.0014
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0011 -0.0031 +0.0026
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0008 +0.0010 +0.0003
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0010 +0.0008 +0.0054
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0005 -0.0024 -0.0011
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0014 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0022 -0.0008 +0.0003
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0031 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0006 -0.0004 -0.0001
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0015
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0021 +0.0009 -0.0006
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0003
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0005 -0.0016 -0.0036
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0002 +0.0007
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0010 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0003 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0013 -0.0010 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0022 -0.0003 +0.0024
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0011 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0002
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0029 +0.0005 -0.0007
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0006 +0.0013
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:17:51 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:17:51 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:17:51 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:17:51 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:51 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:17:51 Calculating atom density for C
T00 ERR ... 2026-3-27 6:17:52 Calculating atom density for H
T00 ERR ... 2026-3-27 6:17:52 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:52 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:17:52 Total Energy -40.161349654
T00 ERR ... 2026-3-27 6:17:52 DIIs error 0.212588328304
T00 ERR ... 2026-3-27 6:17:52 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:52 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:17:52 Total Energy -40.190729528
T00 ERR ... 2026-3-27 6:17:52 DIIs error 0.126245572859
T00 ERR ... 2026-3-27 6:17:52 Delta Etot -0.0293798739502
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:52 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:17:52 Total Energy -40.2042706635
T00 ERR ... 2026-3-27 6:17:52 DIIs error 0.0787233987532
T00 ERR ... 2026-3-27 6:17:52 Delta Etot -0.0135411355656
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:52 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:17:53 Total Energy -40.2295988175
T00 ERR ... 2026-3-27 6:17:53 DIIs error 0.0267050093634
T00 ERR ... 2026-3-27 6:17:53 Delta Etot -0.0253281539994
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:53 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:17:53 Total Energy -40.2295137299
T00 ERR ... 2026-3-27 6:17:53 DIIs error 0.0279616790167
T00 ERR ... 2026-3-27 6:17:53 Delta Etot 8.50876373661e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:53 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:17:53 Total Energy -40.231408355
T00 ERR ... 2026-3-27 6:17:53 DIIs error 0.00027838121367
T00 ERR ... 2026-3-27 6:17:53 Delta Etot -0.00189462514914
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:53 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:17:53 Total Energy -40.231408554
T00 ERR ... 2026-3-27 6:17:53 DIIs error 1.64826433322e-05
T00 ERR ... 2026-3-27 6:17:53 Delta Etot -1.98984643873e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:53 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:17:53 Total Energy -40.2314085541
T00 ERR ... 2026-3-27 6:17:53 DIIs error 8.58927318054e-06
T00 ERR ... 2026-3-27 6:17:53 Delta Etot -8.80362449607e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:53 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:17:53 Total Energy -40.2314085544
T00 ERR ... 2026-3-27 6:17:53 DIIs error 2.8004834107e-06
T00 ERR ... 2026-3-27 6:17:53 Delta Etot -2.37292852034e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:53 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:17:53 Total Energy -40.2314085544
T00 ERR ... 2026-3-27 6:17:53 DIIs error 7.35710649581e-07
T00 ERR ... 2026-3-27 6:17:53 Delta Etot -2.85069745587e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:53 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:17:53 Total Energy -40.2314085544
T00 ERR ... 2026-3-27 6:17:53 DIIs error 1.1960062572e-08
T00 ERR ... 2026-3-27 6:17:53 Delta Etot -1.94688709598e-12
T00 ERR ... 2026-3-27 6:17:53 Total Energy has converged to -1.9468871e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19600626e-08
T00 ERR ... 2026-3-27 6:17:53 Final Single Point Energy -40.2314085544 Ha
T00 ERR ... 2026-3-27 6:17:53 Final Local Exc contribution -5.18429844774 Ha
T00 ERR ... 2026-3-27 6:17:53 Final Non Local Ex contribution -1.63926687591 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479924036
T00 ERR ... 1 2 -0.7122696161
T00 ERR ... 2 2 -0.4029279368
T00 ERR ... 3 2 -0.4014687199
T00 ERR ... 4 2 -0.3992210815
T00 ERR ... 5 0 +0.1607640486
T00 ERR ... 6 0 +0.2032680407
T00 ERR ... 7 0 +0.2078292935
T00 ERR ... 8 0 +0.2101335847
T00 ERR ... 9 0 +0.7240720063
T00 ERR ... 10 0 +0.7253178712
T00 ERR ... 11 0 +0.7277843662
T00 ERR ... 12 0 +1.0556488024
T00 ERR ... 13 0 +1.0855952461
T00 ERR ... 14 0 +1.0901103738
T00 ERR ... 15 0 +1.0920244091
T00 ERR ... 16 0 +1.7120593113
T00 ERR ... 2026-3-27 6:17:53 Electric Dipole is[e*bohr]:
dx=0.0149966521658
dy=0.0336869701494
dz=-0.0134563465174
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:17:53 DFT calculation took 1.626658921 seconds.
T00 ERR ... 2026-3-27 6:17:53 RPA level range [0:16]
T00 ERR ... 2026-3-27 6:17:53 GW level range [0:16]
T00 ERR ... 2026-3-27 6:17:53 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-3-27 6:17:53 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2026-3-27 6:17:53 Using 2 threads
T00 ERR ... 2026-3-27 6:17:53 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-3-27 6:17:53 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-3-27 6:17:53 DFT data was created by xtp
T00 ERR ... 2026-3-27 6:17:53 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-3-27 6:17:53 Filled DFT Basis of size 17
T00 ERR ... 2026-3-27 6:17:53 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-3-27 6:17:53 Filled Auxbasis of size 104
T00 ERR ... 2026-3-27 6:17:53 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:17:53 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:17:53 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:53 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-3-27 6:17:53 Calculated exchange-correlation expectation values
T00 ERR ... 2026-3-27 6:17:53 Calculated Hartree exchange contribution
T00 ERR ... 2026-3-27 6:17:53 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215481 Hartree
T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7123 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8242
T00 ERR ... Level = 2 DFT = -0.4029 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5032
T00 ERR ... Level = 3 DFT = -0.4015 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5017
T00 ERR ... HOMO = 4 DFT = -0.3992 VXC = -0.3969 S-X = -0.5300 S-C = +0.0329 GWA = -0.4994
T00 ERR ... LUMO = 5 DFT = +0.1608 VXC = -0.2417 S-X = -0.1017 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2033 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3310
T00 ERR ... Level = 7 DFT = +0.2078 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3355
T00 ERR ... Level = 8 DFT = +0.2101 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3378
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3181 S-X = -0.1079 S-C = -0.0638 GWA = +0.8717
T00 ERR ... Level = 11 DFT = +0.7278 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8739
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0322 GWA = +1.2947
T00 ERR ... Level = 13 DFT = +1.0856 VXC = -0.3962 S-X = -0.1274 S-C = -0.1737 GWA = +1.1807
T00 ERR ... Level = 14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855
T00 ERR ... Level = 15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-3-27 6:17:53 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-3-27 6:17:53 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550643 DQP = -10.550828
T00 ERR ... Level = 1 PQP = -0.824156 DQP = -0.824587
T00 ERR ... Level = 2 PQP = -0.503213 DQP = -0.503479
T00 ERR ... Level = 3 PQP = -0.501672 DQP = -0.501881
T00 ERR ... HOMO = 4 PQP = -0.499365 DQP = -0.499561
T00 ERR ... LUMO = 5 PQP = +0.276101 DQP = +0.267953
T00 ERR ... Level = 6 PQP = +0.331049 DQP = +0.329235
T00 ERR ... Level = 7 PQP = +0.335473 DQP = +0.333995
T00 ERR ... Level = 8 PQP = +0.337767 DQP = +0.336306
T00 ERR ... Level = 9 PQP = +0.870582 DQP = +0.868856
T00 ERR ... Level = 10 PQP = +0.871742 DQP = +0.869836
T00 ERR ... Level = 11 PQP = +0.873910 DQP = +0.871704
T00 ERR ... Level = 12 PQP = +1.294695 DQP = +1.183588
T00 ERR ... Level = 13 PQP = +1.180686 DQP = +1.189258
T00 ERR ... Level = 14 PQP = +1.185456 DQP = +1.191534
T00 ERR ... Level = 15 PQP = +1.187121 DQP = +1.289775
T00 ERR ... Level = 16 PQP = +1.933756 DQP = +1.947586
T00 ERR ... 2026-3-27 6:17:53 Diagonalized QP Hamiltonian
T00 ERR ... 2026-3-27 6:17:53 GW calculation took 0.109162946 seconds.
T00 ERR ... 2026-3-27 6:17:53 Setup Full triplet hamiltonian
T00 ERR ... 2026-3-27 6:17:53 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:17:53 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:17:53 DPR Correction
T00 ERR ... 2026-3-27 6:17:53 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:17:53 iter Search Space Norm
T00 ERR ... 2026-3-27 6:17:53 0 40 9.04e-02 0.00% converged
T00 ERR ... 2026-3-27 6:17:53 1 55 8.92e-03 0.00% converged
T00 ERR ... 2026-3-27 6:17:53 2 70 2.14e-04 60.00% converged
T00 ERR ... 2026-3-27 6:17:53 3 75 2.41e-05 100.00% converged
T00 ERR ... 2026-3-27 6:17:53 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:17:53-----------------------------------
T00 ERR ... 2026-3-27 6:17:53- Davidson ran for 0.013952373secs.
T00 ERR ... 2026-3-27 6:17:53-----------------------------------
T00 ERR ... 2026-3-27 6:17:53 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.603079964259 eV lamdba = +106.87 nm <FT> = +22.8271 <K_d> = -11.2240
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.766126535224 eV lamdba = +105.39 nm <FT> = +22.9570 <K_d> = -11.1909
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.816374513991 eV lamdba = +104.94 nm <FT> = +22.4168 <K_d> = -10.6005
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.874660369377 eV lamdba = +104.42 nm <FT> = +22.4737 <K_d> = -10.5990
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.667863216850 eV lamdba = +90.72 nm <FT> = +22.2530 <K_d> = -8.5851
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.763169089408 eV lamdba = +90.10 nm <FT> = +22.3021 <K_d> = -8.5389
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.932456669326 eV lamdba = +89.00 nm <FT> = +22.3883 <K_d> = -8.4558
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.135973150547 eV lamdba = +87.72 nm <FT> = +22.7404 <K_d> = -8.6044
T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.222654147511 eV lamdba = +87.18 nm <FT> = +22.8411 <K_d> = -8.6185
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.366460480284 eV lamdba = +86.31 nm <FT> = +22.8589 <K_d> = -8.4924
T00 ERR ... HOMO-2 -> LUMO+2 : 61.4%
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:53 Setup Full singlet hamiltonian
T00 ERR ... 2026-3-27 6:17:53 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:17:53 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:17:53 DPR Correction
T00 ERR ... 2026-3-27 6:17:53 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:17:53 iter Search Space Norm
T00 ERR ... 2026-3-27 6:17:53 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-3-27 6:17:53 1 55 4.89e-03 0.00% converged
T00 ERR ... 2026-3-27 6:17:53 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-3-27 6:17:53 3 77 2.90e-05 100.00% converged
T00 ERR ... 2026-3-27 6:17:53 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:17:53-----------------------------------
T00 ERR ... 2026-3-27 6:17:53- Davidson ran for 0.014956635secs.
T00 ERR ... 2026-3-27 6:17:53-----------------------------------
T00 ERR ... 2026-3-27 6:17:53 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.844380384055 eV lamdba = +89.57 nm <FT> = +21.2220 <K_x> = +0.9871 <K_d> = -8.3648
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5241 dy = +0.4326 dz = -0.3379 |d|^2 = +0.5761 f = +0.1954
T00 ERR ... HOMO-0 -> LUMO+0 : 98.8%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.905503027207 eV lamdba = +89.17 nm <FT> = +21.2955 <K_x> = +1.0389 <K_d> = -8.4289
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2212 dy = -0.6234 dz = -0.4777 |d|^2 = +0.6657 f = +0.2268
T00 ERR ... HOMO-1 -> LUMO+0 : 97.1%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.962503308662 eV lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1752 <K_d> = -8.5648
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6219 dy = -0.2945 dz = +0.6415 |d|^2 = +0.8850 f = +0.3027
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.556202701697 eV lamdba = +85.19 nm <FT> = +22.7280 <K_x> = +0.3296 <K_d> = -8.5014
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1631 dy = +0.0598 dz = -0.0313 |d|^2 = +0.0311 f = +0.0111
T00 ERR ... HOMO-0 -> LUMO+1 : 75.2%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601670285528 eV lamdba = +84.92 nm <FT> = +22.7896 <K_x> = +0.3120 <K_d> = -8.5000
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0473 dy = +0.1157 dz = +0.1953 |d|^2 = +0.0538 f = +0.0192
T00 ERR ... HOMO-1 -> LUMO+1 : 58.5%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.633248669344 eV lamdba = +84.74 nm <FT> = +22.8437 <K_x> = +0.2777 <K_d> = -8.4882
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073
T00 ERR ... HOMO-0 -> LUMO+2 : 56.2%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.987799099425 eV lamdba = +82.73 nm <FT> = +22.8521 <K_x> = +0.7062 <K_d> = -8.5705
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0528 dy = +0.0773 dz = +0.0689 |d|^2 = +0.0135 f = +0.0050
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.009522119667 eV lamdba = +82.61 nm <FT> = +22.8976 <K_x> = +0.6730 <K_d> = -8.5611
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0278 dy = -0.0471 dz = +0.0334 |d|^2 = +0.0041 f = +0.0015
T00 ERR ... HOMO-2 -> LUMO+3 : 66.9%
T00 ERR ...
T00 ERR ... S = 9 Omega = +16.000072626649 eV lamdba = +77.50 nm <FT> = +23.1717 <K_x> = +2.1983 <K_d> = -9.3700
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9152 dy = +0.8760 dz = -0.5649 |d|^2 = +1.9241 f = +0.7543
T00 ERR ... HOMO-2 -> LUMO+1 : 59.0%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031052611810 eV lamdba = +77.35 nm <FT> = +23.2236 <K_x> = +2.2793 <K_d> = -9.4718
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4318 dy = +1.0687 dz = +0.8469 |d|^2 = +2.0458 f = +0.8035
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:53 BSE calculation took 0.031570005 seconds.
T00 ERR ... 2026-3-27 6:17:53 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:17:53 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:17:53 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:17:53 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:17:53 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:17:54 CG: #iterations: 5, estimated error: 3.94394978782e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0006914597044
T00 ERR ... Total energy [hrt]= 0.001601725159
T00 ERR ... 2026-3-27 6:17:54 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:17:54 Writing checkpoint to checkpoint_iter_3.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0003294346135 RMS Dmat=0.01422345576 MaxDmat=0.07845402719
T00 ERR ... 2026-3-27 6:17:54 Region:polarregion 1 is not converged deltaE=0.0001598949734
T00 ERR ... 2026-3-27 6:17:54 --Total Energy all regions -39.72103523
T00 ERR ... 2026-3-27 6:17:54 --Inter Region SCF Iteration 4 of 50
T00 ERR ... 2026-3-27 6:17:54 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:17:54 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:17:54 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:17:54 Using 2 threads
T00 ERR ... 2026-3-27 6:17:54 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:17:54 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:17:54 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:17:54 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:17:54 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:17:54 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:17:54 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:17:54 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:17:54 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:17:54 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:17:54 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0084 +0.0002 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0087 +0.0017 +0.0002
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0036 -0.0009 -0.0022
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0016 +0.0010 +0.0011
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0041 +0.0031 -0.0009
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0028 +0.0015 +0.0050
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0000 -0.0005 +0.0014
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0014 +0.0049 +0.0021
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0003 -0.0010
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0016
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0001 -0.0018 +0.0011
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0013
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0013 -0.0018 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0026 -0.0035 -0.0018
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0028 +0.0003 +0.0018
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0014 -0.0009
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0023 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0022 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0002 -0.0010 +0.0007
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0018 +0.0027 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0037 +0.0039 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0005 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0003 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0007 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0047 +0.0003 +0.0061
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0013 -0.0031 +0.0027
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0008 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0010 +0.0009 +0.0054
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0006 -0.0024 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0014 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0008 +0.0003
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0006 -0.0004 -0.0002
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0021 +0.0009 -0.0007
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0003
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0005 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0001 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0024
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0011 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0029 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:17:54 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:17:54 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:17:54 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:17:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:54 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:17:54 Calculating atom density for C
T00 ERR ... 2026-3-27 6:17:54 Calculating atom density for H
T00 ERR ... 2026-3-27 6:17:55 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:55 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:17:55 Total Energy -40.1610989254
T00 ERR ... 2026-3-27 6:17:55 DIIs error 0.212587981736
T00 ERR ... 2026-3-27 6:17:55 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:55 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:17:55 Total Energy -40.1904785987
T00 ERR ... 2026-3-27 6:17:55 DIIs error 0.126245504977
T00 ERR ... 2026-3-27 6:17:55 Delta Etot -0.0293796732359
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:55 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:17:55 Total Energy -40.2040196611
T00 ERR ... 2026-3-27 6:17:55 DIIs error 0.0787234130229
T00 ERR ... 2026-3-27 6:17:55 Delta Etot -0.013541062401
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:55 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:17:55 Total Energy -40.2293476793
T00 ERR ... 2026-3-27 6:17:55 DIIs error 0.0267035975791
T00 ERR ... 2026-3-27 6:17:55 Delta Etot -0.0253280182307
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:55 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:17:55 Total Energy -40.2292625985
T00 ERR ... 2026-3-27 6:17:55 DIIs error 0.0279602645991
T00 ERR ... 2026-3-27 6:17:55 Delta Etot 8.50807615862e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:55 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:17:55 Total Energy -40.2311572061
T00 ERR ... 2026-3-27 6:17:55 DIIs error 0.000278349340334
T00 ERR ... 2026-3-27 6:17:55 Delta Etot -0.00189460751597
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:55 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:17:55 Total Energy -40.231157405
T00 ERR ... 2026-3-27 6:17:55 DIIs error 1.64344792642e-05
T00 ERR ... 2026-3-27 6:17:55 Delta Etot -1.98958971964e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:55 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:17:55 Total Energy -40.2311574051
T00 ERR ... 2026-3-27 6:17:55 DIIs error 8.59441571356e-06
T00 ERR ... 2026-3-27 6:17:55 Delta Etot -8.97273366718e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:55 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:17:55 Total Energy -40.2311574053
T00 ERR ... 2026-3-27 6:17:55 DIIs error 2.92485527191e-06
T00 ERR ... 2026-3-27 6:17:55 Delta Etot -2.33498553825e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:55 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:17:55 Total Energy -40.2311574054
T00 ERR ... 2026-3-27 6:17:55 DIIs error 7.41549911936e-07
T00 ERR ... 2026-3-27 6:17:55 Delta Etot -3.13633563565e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:55 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:17:55 Total Energy -40.2311574054
T00 ERR ... 2026-3-27 6:17:55 DIIs error 1.19582723902e-08
T00 ERR ... 2026-3-27 6:17:55 Delta Etot -2.00373051484e-12
T00 ERR ... 2026-3-27 6:17:55 Total Energy has converged to -2.00373051e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19582724e-08
T00 ERR ... 2026-3-27 6:17:55 Final Single Point Energy -40.2311574054 Ha
T00 ERR ... 2026-3-27 6:17:55 Final Local Exc contribution -5.18429728575 Ha
T00 ERR ... 2026-3-27 6:17:55 Final Non Local Ex contribution -1.63926650662 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479683486
T00 ERR ... 1 2 -0.7122458252
T00 ERR ... 2 2 -0.4029850531
T00 ERR ... 3 2 -0.4014088413
T00 ERR ... 4 2 -0.3991518900
T00 ERR ... 5 0 +0.1607447451
T00 ERR ... 6 0 +0.2031215533
T00 ERR ... 7 0 +0.2079950711
T00 ERR ... 8 0 +0.2102409413
T00 ERR ... 9 0 +0.7240940231
T00 ERR ... 10 0 +0.7253248595
T00 ERR ... 11 0 +0.7278273094
T00 ERR ... 12 0 +1.0556346658
T00 ERR ... 13 0 +1.0854841405
T00 ERR ... 14 0 +1.0902658331
T00 ERR ... 15 0 +1.0920983828
T00 ERR ... 16 0 +1.7120861705
T00 ERR ... 2026-3-27 6:17:55 Electric Dipole is[e*bohr]:
dx=0.0171910682502
dy=0.0348527330802
dz=-0.0139261826639
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:17:55 DFT calculation took 1.676273516 seconds.
T00 ERR ... 2026-3-27 6:17:55 RPA level range [0:16]
T00 ERR ... 2026-3-27 6:17:55 GW level range [0:16]
T00 ERR ... 2026-3-27 6:17:55 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-3-27 6:17:55 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2026-3-27 6:17:55 Using 2 threads
T00 ERR ... 2026-3-27 6:17:55 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-3-27 6:17:55 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-3-27 6:17:55 DFT data was created by xtp
T00 ERR ... 2026-3-27 6:17:55 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-3-27 6:17:55 Filled DFT Basis of size 17
T00 ERR ... 2026-3-27 6:17:55 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-3-27 6:17:55 Filled Auxbasis of size 104
T00 ERR ... 2026-3-27 6:17:55 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:17:55 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:17:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:55 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-3-27 6:17:55 Calculated exchange-correlation expectation values
T00 ERR ... 2026-3-27 6:17:55 Calculated Hartree exchange contribution
T00 ERR ... 2026-3-27 6:17:55 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215499 Hartree
T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5016
T00 ERR ... HOMO = 4 DFT = -0.3992 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2417 S-X = -0.1017 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2031 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3309
T00 ERR ... Level = 7 DFT = +0.2080 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3356
T00 ERR ... Level = 8 DFT = +0.2102 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3181 S-X = -0.1079 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7278 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8739
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0855 VXC = -0.3963 S-X = -0.1274 S-C = -0.1739 GWA = +1.1805
T00 ERR ... Level = 14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-3-27 6:17:55 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-3-27 6:17:55 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550618 DQP = -10.550803
T00 ERR ... Level = 1 PQP = -0.824132 DQP = -0.824570
T00 ERR ... Level = 2 PQP = -0.503274 DQP = -0.503545
T00 ERR ... Level = 3 PQP = -0.501610 DQP = -0.501818
T00 ERR ... HOMO = 4 PQP = -0.499294 DQP = -0.499488
T00 ERR ... LUMO = 5 PQP = +0.276101 DQP = +0.267925
T00 ERR ... Level = 6 PQP = +0.330897 DQP = +0.329042
T00 ERR ... Level = 7 PQP = +0.335624 DQP = +0.334170
T00 ERR ... Level = 8 PQP = +0.337876 DQP = +0.336444
T00 ERR ... Level = 9 PQP = +0.870604 DQP = +0.868903
T00 ERR ... Level = 10 PQP = +0.871759 DQP = +0.869877
T00 ERR ... Level = 11 PQP = +0.873942 DQP = +0.871698
T00 ERR ... Level = 12 PQP = +1.294628 DQP = +1.183351
T00 ERR ... Level = 13 PQP = +1.180481 DQP = +1.189437
T00 ERR ... Level = 14 PQP = +1.185570 DQP = +1.191548
T00 ERR ... Level = 15 PQP = +1.187236 DQP = +1.289789
T00 ERR ... Level = 16 PQP = +1.933779 DQP = +1.947610
T00 ERR ... 2026-3-27 6:17:55 Diagonalized QP Hamiltonian
T00 ERR ... 2026-3-27 6:17:55 GW calculation took 0.10874539 seconds.
T00 ERR ... 2026-3-27 6:17:55 Setup Full triplet hamiltonian
T00 ERR ... 2026-3-27 6:17:55 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:17:55 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:17:55 DPR Correction
T00 ERR ... 2026-3-27 6:17:55 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:17:55 iter Search Space Norm
T00 ERR ... 2026-3-27 6:17:55 0 40 9.01e-02 0.00% converged
T00 ERR ... 2026-3-27 6:17:55 1 55 8.84e-03 0.00% converged
T00 ERR ... 2026-3-27 6:17:55 2 70 2.12e-04 60.00% converged
T00 ERR ... 2026-3-27 6:17:55 3 75 2.44e-05 100.00% converged
T00 ERR ... 2026-3-27 6:17:55 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:17:55-----------------------------------
T00 ERR ... 2026-3-27 6:17:55- Davidson ran for 0.01389801secs.
T00 ERR ... 2026-3-27 6:17:55-----------------------------------
T00 ERR ... 2026-3-27 6:17:55 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.596134935052 eV lamdba = +106.93 nm <FT> = +22.8063 <K_d> = -11.2101
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.766927352922 eV lamdba = +105.38 nm <FT> = +22.9498 <K_d> = -11.1829
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.821791352967 eV lamdba = +104.89 nm <FT> = +22.4525 <K_d> = -10.6307
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875773781490 eV lamdba = +104.41 nm <FT> = +22.4656 <K_d> = -10.5898
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.661365832490 eV lamdba = +90.77 nm <FT> = +22.2495 <K_d> = -8.5882
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.756445739200 eV lamdba = +90.14 nm <FT> = +22.2986 <K_d> = -8.5421
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.938198659869 eV lamdba = +88.96 nm <FT> = +22.3920 <K_d> = -8.4538
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.131915699991 eV lamdba = +87.74 nm <FT> = +22.7348 <K_d> = -8.6029
T00 ERR ... HOMO-0 -> LUMO+1 : 72.2%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.224631971017 eV lamdba = +87.17 nm <FT> = +22.8414 <K_d> = -8.6168
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.370752773903 eV lamdba = +86.29 nm <FT> = +22.8625 <K_d> = -8.4918
T00 ERR ... HOMO-2 -> LUMO+2 : 59.8%
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:55 Setup Full singlet hamiltonian
T00 ERR ... 2026-3-27 6:17:55 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:17:55 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:17:55 DPR Correction
T00 ERR ... 2026-3-27 6:17:55 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:17:55 iter Search Space Norm
T00 ERR ... 2026-3-27 6:17:55 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-3-27 6:17:55 1 55 4.90e-03 0.00% converged
T00 ERR ... 2026-3-27 6:17:55 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-3-27 6:17:55 3 77 2.92e-05 100.00% converged
T00 ERR ... 2026-3-27 6:17:55 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:17:55-----------------------------------
T00 ERR ... 2026-3-27 6:17:55- Davidson ran for 0.015256176secs.
T00 ERR ... 2026-3-27 6:17:55-----------------------------------
T00 ERR ... 2026-3-27 6:17:55 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.841032819510 eV lamdba = +89.59 nm <FT> = +21.2211 <K_x> = +0.9816 <K_d> = -8.3617
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5271 dy = +0.4205 dz = -0.3379 |d|^2 = +0.5688 f = +0.1929
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.902581177982 eV lamdba = +89.19 nm <FT> = +21.2948 <K_x> = +1.0336 <K_d> = -8.4258
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2055 dy = -0.6243 dz = -0.4757 |d|^2 = +0.6583 f = +0.2242
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.964485025934 eV lamdba = +88.80 nm <FT> = +21.3551 <K_x> = +1.1809 <K_d> = -8.5715
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6221 dy = -0.3073 dz = +0.6422 |d|^2 = +0.8938 f = +0.3058
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.553154513686 eV lamdba = +85.20 nm <FT> = +22.7212 <K_x> = +0.3347 <K_d> = -8.5027
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1671 dy = +0.0651 dz = -0.0373 |d|^2 = +0.0336 f = +0.0120
T00 ERR ... HOMO-0 -> LUMO+1 : 76.2%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601355011419 eV lamdba = +84.92 nm <FT> = +22.7856 <K_x> = +0.3180 <K_d> = -8.5023
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0476 dy = -0.1230 dz = -0.2068 |d|^2 = +0.0602 f = +0.0215
T00 ERR ... HOMO-1 -> LUMO+1 : 59.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.635543051094 eV lamdba = +84.73 nm <FT> = +22.8459 <K_x> = +0.2781 <K_d> = -8.4884
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1179 dy = +0.0200 dz = -0.0860 |d|^2 = +0.0217 f = +0.0078
T00 ERR ... HOMO-0 -> LUMO+2 : 56.0%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.989505111942 eV lamdba = +82.72 nm <FT> = +22.8533 <K_x> = +0.7066 <K_d> = -8.5704
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.012631494068 eV lamdba = +82.60 nm <FT> = +22.9031 <K_x> = +0.6695 <K_d> = -8.5599
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014
T00 ERR ... HOMO-2 -> LUMO+3 : 69.0%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999518616151 eV lamdba = +77.50 nm <FT> = +23.1699 <K_x> = +2.1930 <K_d> = -9.3634
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9040 dy = -0.8757 dz = +0.5763 |d|^2 = +1.9162 f = +0.7511
T00 ERR ... HOMO-2 -> LUMO+1 : 59.7%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031482871722 eV lamdba = +77.35 nm <FT> = +23.2242 <K_x> = +2.2784 <K_d> = -9.4712
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4236 dy = -1.0703 dz = -0.8485 |d|^2 = +2.0448 f = +0.8031
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:55 BSE calculation took 0.032049734 seconds.
T00 ERR ... 2026-3-27 6:17:55 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:17:55 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:17:55 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:17:56 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:17:56 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:17:56 CG: #iterations: 5, estimated error: 1.82429509718e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.000758680136
T00 ERR ... Total energy [hrt]= 0.00166894559
T00 ERR ... 2026-3-27 6:17:56 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:17:56 Writing checkpoint to checkpoint_iter_4.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281282839 RMS Dmat=0.006203552688 MaxDmat=0.03552258999
T00 ERR ... 2026-3-27 6:17:56 Region:polarregion 1 is not converged deltaE=6.72204316e-05
T00 ERR ... 2026-3-27 6:17:56 --Total Energy all regions -39.72083988
T00 ERR ... 2026-3-27 6:17:56 --Inter Region SCF Iteration 5 of 50
T00 ERR ... 2026-3-27 6:17:56 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:17:56 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:17:56 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:17:56 Using 2 threads
T00 ERR ... 2026-3-27 6:17:56 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:17:56 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:17:56 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:17:56 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:17:56 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:17:56 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:17:56 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:17:56 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:17:56 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:17:56 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:17:56 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0087 +0.0007 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0091 +0.0023 +0.0000
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0037 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0012 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0042 +0.0032 -0.0008
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0028 +0.0015 +0.0051
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0014
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0003 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0016
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0001 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0013
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0013 -0.0019 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0026 -0.0035 -0.0018
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0022 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0002 -0.0010 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0019 +0.0028 +0.0015
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0037 +0.0039 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0048 +0.0003 +0.0062
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0014 -0.0031 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0010 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0006 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0008 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0004 -0.0003
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0021 +0.0009 -0.0007
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0005 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0001 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0011 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:17:56 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:17:56 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:17:56 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:17:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:56 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:17:56 Calculating atom density for C
T00 ERR ... 2026-3-27 6:17:57 Calculating atom density for H
T00 ERR ... 2026-3-27 6:17:57 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:57 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:17:57 Total Energy -40.1609898257
T00 ERR ... 2026-3-27 6:17:57 DIIs error 0.212587875454
T00 ERR ... 2026-3-27 6:17:57 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:57 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:17:57 Total Energy -40.1903694489
T00 ERR ... 2026-3-27 6:17:57 DIIs error 0.126245494684
T00 ERR ... 2026-3-27 6:17:57 Delta Etot -0.0293796232062
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:57 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:17:57 Total Energy -40.2039104979
T00 ERR ... 2026-3-27 6:17:57 DIIs error 0.0787234232869
T00 ERR ... 2026-3-27 6:17:57 Delta Etot -0.0135410490102
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:57 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:17:57 Total Energy -40.2292384877
T00 ERR ... 2026-3-27 6:17:57 DIIs error 0.0267023201482
T00 ERR ... 2026-3-27 6:17:57 Delta Etot -0.0253279897103
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:57 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:17:57 Total Energy -40.2291534116
T00 ERR ... 2026-3-27 6:17:57 DIIs error 0.0279589898873
T00 ERR ... 2026-3-27 6:17:57 Delta Etot 8.50761031828e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:57 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:17:57 Total Energy -40.2310480131
T00 ERR ... 2026-3-27 6:17:57 DIIs error 0.000278326527467
T00 ERR ... 2026-3-27 6:17:57 Delta Etot -0.00189460156209
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:57 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:17:57 Total Energy -40.2310482121
T00 ERR ... 2026-3-27 6:17:57 DIIs error 1.64118943572e-05
T00 ERR ... 2026-3-27 6:17:57 Delta Etot -1.98939360985e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:57 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:17:57 Total Energy -40.2310482121
T00 ERR ... 2026-3-27 6:17:57 DIIs error 8.59675515404e-06
T00 ERR ... 2026-3-27 6:17:57 Delta Etot -9.04307739802e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:57 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:17:57 Total Energy -40.2310482124
T00 ERR ... 2026-3-27 6:17:57 DIIs error 2.98035175629e-06
T00 ERR ... 2026-3-27 6:17:57 Delta Etot -2.31750618696e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:57 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:17:57 Total Energy -40.2310482124
T00 ERR ... 2026-3-27 6:17:57 DIIs error 7.43532732462e-07
T00 ERR ... 2026-3-27 6:17:57 Delta Etot -3.28341798195e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:57 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:17:57 Total Energy -40.2310482124
T00 ERR ... 2026-3-27 6:17:57 DIIs error 1.19590895605e-08
T00 ERR ... 2026-3-27 6:17:57 Delta Etot -2.01794136956e-12
T00 ERR ... 2026-3-27 6:17:57 Total Energy has converged to -2.01794137e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19590896e-08
T00 ERR ... 2026-3-27 6:17:57 Final Single Point Energy -40.2310482124 Ha
T00 ERR ... 2026-3-27 6:17:57 Final Local Exc contribution -5.18429689633 Ha
T00 ERR ... 2026-3-27 6:17:57 Final Non Local Ex contribution -1.639266379 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479575908
T00 ERR ... 1 2 -0.7122353795
T00 ERR ... 2 2 -0.4030088441
T00 ERR ... 3 2 -0.4013782197
T00 ERR ... 4 2 -0.3991267629
T00 ERR ... 5 0 +0.1607370336
T00 ERR ... 6 0 +0.2030612713
T00 ERR ... 7 0 +0.2080809006
T00 ERR ... 8 0 +0.2102719890
T00 ERR ... 9 0 +0.7241052258
T00 ERR ... 10 0 +0.7253266530
T00 ERR ... 11 0 +0.7278455620
T00 ERR ... 12 0 +1.0556289667
T00 ERR ... 13 0 +1.0854379853
T00 ERR ... 14 0 +1.0903480359
T00 ERR ... 15 0 +1.0921148059
T00 ERR ... 16 0 +1.7120980415
T00 ERR ... 2026-3-27 6:17:57 Electric Dipole is[e*bohr]:
dx=0.0183277561522
dy=0.0351827387104
dz=-0.0141328446233
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:17:57 DFT calculation took 1.629228799 seconds.
T00 ERR ... 2026-3-27 6:17:57 RPA level range [0:16]
T00 ERR ... 2026-3-27 6:17:57 GW level range [0:16]
T00 ERR ... 2026-3-27 6:17:57 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-3-27 6:17:57 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2026-3-27 6:17:57 Using 2 threads
T00 ERR ... 2026-3-27 6:17:57 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-3-27 6:17:57 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-3-27 6:17:57 DFT data was created by xtp
T00 ERR ... 2026-3-27 6:17:57 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-3-27 6:17:57 Filled DFT Basis of size 17
T00 ERR ... 2026-3-27 6:17:57 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-3-27 6:17:57 Filled Auxbasis of size 104
T00 ERR ... 2026-3-27 6:17:57 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:17:57 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:17:57 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:58 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-3-27 6:17:58 Calculated exchange-correlation expectation values
T00 ERR ... 2026-3-27 6:17:58 Calculated Hartree exchange contribution
T00 ERR ... 2026-3-27 6:17:58 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215507 Hartree
T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5016
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2417 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2031 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2081 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3357
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1079 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7278 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1739 GWA = +1.1804
T00 ERR ... Level = 14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-3-27 6:17:58 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-3-27 6:17:58 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550607 DQP = -10.550793
T00 ERR ... Level = 1 PQP = -0.824121 DQP = -0.824562
T00 ERR ... Level = 2 PQP = -0.503299 DQP = -0.503573
T00 ERR ... Level = 3 PQP = -0.501578 DQP = -0.501785
T00 ERR ... HOMO = 4 PQP = -0.499269 DQP = -0.499461
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267915
T00 ERR ... Level = 6 PQP = +0.330833 DQP = +0.328960
T00 ERR ... Level = 7 PQP = +0.335701 DQP = +0.334262
T00 ERR ... Level = 8 PQP = +0.337909 DQP = +0.336492
T00 ERR ... Level = 9 PQP = +0.870614 DQP = +0.868924
T00 ERR ... Level = 10 PQP = +0.871769 DQP = +0.869897
T00 ERR ... Level = 11 PQP = +0.873954 DQP = +0.871694
T00 ERR ... Level = 12 PQP = +1.294606 DQP = +1.183252
T00 ERR ... Level = 13 PQP = +1.180382 DQP = +1.189536
T00 ERR ... Level = 14 PQP = +1.185652 DQP = +1.191537
T00 ERR ... Level = 15 PQP = +1.187280 DQP = +1.289803
T00 ERR ... Level = 16 PQP = +1.933784 DQP = +1.947615
T00 ERR ... 2026-3-27 6:17:58 Diagonalized QP Hamiltonian
T00 ERR ... 2026-3-27 6:17:58 GW calculation took 0.109272047 seconds.
T00 ERR ... 2026-3-27 6:17:58 Setup Full triplet hamiltonian
T00 ERR ... 2026-3-27 6:17:58 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:17:58 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:17:58 DPR Correction
T00 ERR ... 2026-3-27 6:17:58 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:17:58 iter Search Space Norm
T00 ERR ... 2026-3-27 6:17:58 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-3-27 6:17:58 1 55 8.81e-03 0.00% converged
T00 ERR ... 2026-3-27 6:17:58 2 70 2.11e-04 60.00% converged
T00 ERR ... 2026-3-27 6:17:58 3 75 2.46e-05 100.00% converged
T00 ERR ... 2026-3-27 6:17:58 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:17:58-----------------------------------
T00 ERR ... 2026-3-27 6:17:58- Davidson ran for 0.015571016secs.
T00 ERR ... 2026-3-27 6:17:58-----------------------------------
T00 ERR ... 2026-3-27 6:17:58 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.593019502169 eV lamdba = +106.96 nm <FT> = +22.7972 <K_d> = -11.2042
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.767638664828 eV lamdba = +105.37 nm <FT> = +22.9495 <K_d> = -11.1818
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.824562004110 eV lamdba = +104.87 nm <FT> = +22.4689 <K_d> = -10.6443
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875642338392 eV lamdba = +104.42 nm <FT> = +22.4584 <K_d> = -10.5828
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.658723599079 eV lamdba = +90.78 nm <FT> = +22.2481 <K_d> = -8.5894
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.753165046109 eV lamdba = +90.16 nm <FT> = +22.2968 <K_d> = -8.5437
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.940928238726 eV lamdba = +88.95 nm <FT> = +22.3937 <K_d> = -8.4528
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.130542737712 eV lamdba = +87.75 nm <FT> = +22.7328 <K_d> = -8.6022
T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.225572851475 eV lamdba = +87.17 nm <FT> = +22.8416 <K_d> = -8.6160
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.372858255837 eV lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915
T00 ERR ... HOMO-2 -> LUMO+2 : 58.2%
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:58 Setup Full singlet hamiltonian
T00 ERR ... 2026-3-27 6:17:58 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:17:58 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:17:58 DPR Correction
T00 ERR ... 2026-3-27 6:17:58 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:17:58 iter Search Space Norm
T00 ERR ... 2026-3-27 6:17:58 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-3-27 6:17:58 1 55 4.91e-03 0.00% converged
T00 ERR ... 2026-3-27 6:17:58 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-3-27 6:17:58 3 77 2.93e-05 100.00% converged
T00 ERR ... 2026-3-27 6:17:58 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:17:58-----------------------------------
T00 ERR ... 2026-3-27 6:17:58- Davidson ran for 0.015064958secs.
T00 ERR ... 2026-3-27 6:17:58-----------------------------------
T00 ERR ... 2026-3-27 6:17:58 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.839659307820 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9794 <K_d> = -8.3606
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5287 dy = +0.4144 dz = -0.3386 |d|^2 = +0.5660 f = +0.1919
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.901171796557 eV lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4242
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1972 dy = -0.6250 dz = -0.4744 |d|^2 = +0.6545 f = +0.2229
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.965441398663 eV lamdba = +88.79 nm <FT> = +21.3563 <K_x> = +1.1836 <K_d> = -8.5745
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6223 dy = +0.3136 dz = -0.6422 |d|^2 = +0.8979 f = +0.3072
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551995711849 eV lamdba = +85.21 nm <FT> = +22.7184 <K_x> = +0.3369 <K_d> = -8.5033
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1689 dy = -0.0678 dz = +0.0408 |d|^2 = +0.0348 f = +0.0124
T00 ERR ... HOMO-0 -> LUMO+1 : 76.7%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601241138698 eV lamdba = +84.92 nm <FT> = +22.7838 <K_x> = +0.3209 <K_d> = -8.5034
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0470 dy = +0.1265 dz = +0.2118 |d|^2 = +0.0631 f = +0.0226
T00 ERR ... HOMO-1 -> LUMO+1 : 60.1%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.636600230495 eV lamdba = +84.72 nm <FT> = +22.8470 <K_x> = +0.2780 <K_d> = -8.4884
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1195 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.8%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990206168447 eV lamdba = +82.72 nm <FT> = +22.8539 <K_x> = +0.7066 <K_d> = -8.5703
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0860 dz = -0.0619 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.013863891708 eV lamdba = +82.59 nm <FT> = +22.9052 <K_x> = +0.6681 <K_d> = -8.5594
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0207 dy = +0.0445 dz = -0.0319 |d|^2 = +0.0034 f = +0.0013
T00 ERR ... HOMO-2 -> LUMO+3 : 69.9%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999253704635 eV lamdba = +77.50 nm <FT> = +23.1690 <K_x> = +2.1906 <K_d> = -9.3604
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8988 dy = -0.8751 dz = +0.5821 |d|^2 = +1.9125 f = +0.7497
T00 ERR ... HOMO-2 -> LUMO+1 : 60.1%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031672508610 eV lamdba = +77.35 nm <FT> = +23.2247 <K_x> = +2.2789 <K_d> = -9.4720
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4307 dy = +1.0756 dz = +0.8385 |d|^2 = +2.0456 f = +0.8034
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:58 BSE calculation took 0.033576555 seconds.
T00 ERR ... 2026-3-27 6:17:58 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:17:58 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:17:58 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:17:58 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:17:58 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:17:58 CG: #iterations: 4, estimated error: 2.79489681572e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0007888333944
T00 ERR ... Total energy [hrt]= 0.001699098849
T00 ERR ... 2026-3-27 6:17:58 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:17:58 Writing checkpoint to checkpoint_iter_5.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=5.871734057e-05 RMS Dmat=0.002860091723 MaxDmat=0.01648390536
T00 ERR ... 2026-3-27 6:17:58 Region:polarregion 1 is converged deltaE=3.01532584e-05
T00 ERR ... 2026-3-27 6:17:58 --Total Energy all regions -39.72075101
T00 ERR ... 2026-3-27 6:17:58 --Inter Region SCF Iteration 6 of 50
T00 ERR ... 2026-3-27 6:17:58 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:17:58 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:17:58 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:17:58 Using 2 threads
T00 ERR ... 2026-3-27 6:17:58 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:17:58 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:17:58 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:17:58 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:17:58 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:17:58 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:17:58 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:17:58 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:17:58 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:17:58 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:17:58 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0088 +0.0009 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0093 +0.0026 -0.0000
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0013 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0015 +0.0051
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0003 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0001 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0018
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0022 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0019 +0.0028 +0.0015
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0039 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0048 +0.0003 +0.0062
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0014 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0010 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0006 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0004 -0.0003
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0021 +0.0009 -0.0007
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0001 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:17:58 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:17:58 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:17:58 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:17:58 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:17:58 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:17:58 Calculating atom density for C
T00 ERR ... 2026-3-27 6:17:59 Calculating atom density for H
T00 ERR ... 2026-3-27 6:17:59 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:59 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:17:59 Total Energy -40.1609389502
T00 ERR ... 2026-3-27 6:17:59 DIIs error 0.212587836951
T00 ERR ... 2026-3-27 6:17:59 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:59 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:17:59 Total Energy -40.1903185591
T00 ERR ... 2026-3-27 6:17:59 DIIs error 0.12624549429
T00 ERR ... 2026-3-27 6:17:59 Delta Etot -0.0293796088699
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:59 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:17:59 Total Energy -40.2038596062
T00 ERR ... 2026-3-27 6:17:59 DIIs error 0.0787234288414
T00 ERR ... 2026-3-27 6:17:59 Delta Etot -0.0135410471077
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:59 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:17:59 Total Energy -40.2291875899
T00 ERR ... 2026-3-27 6:17:59 DIIs error 0.0267015744731
T00 ERR ... 2026-3-27 6:17:59 Delta Etot -0.0253279836685
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:59 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:17:59 Total Energy -40.2291025163
T00 ERR ... 2026-3-27 6:17:59 DIIs error 0.0279582463852
T00 ERR ... 2026-3-27 6:17:59 Delta Etot 8.50735940645e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:59 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:17:59 Total Energy -40.2309971155
T00 ERR ... 2026-3-27 6:17:59 DIIs error 0.000278314007215
T00 ERR ... 2026-3-27 6:17:59 Delta Etot -0.00189459923242
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:59 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:17:59 Total Energy -40.2309973144
T00 ERR ... 2026-3-27 6:17:59 DIIs error 1.6401192392e-05
T00 ERR ... 2026-3-27 6:17:59 Delta Etot -1.98928290729e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:59 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:17:59 Total Energy -40.2309973145
T00 ERR ... 2026-3-27 6:17:59 DIIs error 8.5978452305e-06
T00 ERR ... 2026-3-27 6:17:59 Delta Etot -9.09423647499e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:59 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:17:59 Total Energy -40.2309973147
T00 ERR ... 2026-3-27 6:17:59 DIIs error 3.00601638927e-06
T00 ERR ... 2026-3-27 6:17:59 Delta Etot -2.30947705404e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:17:59 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:18:0 Total Energy -40.2309973148
T00 ERR ... 2026-3-27 6:18:0 DIIs error 7.44347535207e-07
T00 ERR ... 2026-3-27 6:18:0 Delta Etot -3.32107674694e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:0 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:18:0 Total Energy -40.2309973148
T00 ERR ... 2026-3-27 6:18:0 DIIs error 1.19602038702e-08
T00 ERR ... 2026-3-27 6:18:0 Delta Etot -2.13162820728e-12
T00 ERR ... 2026-3-27 6:18:0 Total Energy has converged to -2.13162821e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19602039e-08
T00 ERR ... 2026-3-27 6:18:0 Final Single Point Energy -40.2309973148 Ha
T00 ERR ... 2026-3-27 6:18:0 Final Local Exc contribution -5.1842967454 Ha
T00 ERR ... 2026-3-27 6:18:0 Final Non Local Ex contribution -1.6392663284 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479525058
T00 ERR ... 1 2 -0.7122304834
T00 ERR ... 2 2 -0.4030193467
T00 ERR ... 3 2 -0.4013631088
T00 ERR ... 4 2 -0.3991163105
T00 ERR ... 5 0 +0.1607337900
T00 ERR ... 6 0 +0.2030346733
T00 ERR ... 7 0 +0.2081231296
T00 ERR ... 8 0 +0.2102828475
T00 ERR ... 9 0 +0.7241108334
T00 ERR ... 10 0 +0.7253272960
T00 ERR ... 11 0 +0.7278538862
T00 ERR ... 12 0 +1.0556265949
T00 ERR ... 13 0 +1.0854175601
T00 ERR ... 14 0 +1.0903890552
T00 ERR ... 15 0 +1.0921186956
T00 ERR ... 16 0 +1.7121036096
T00 ERR ... 2026-3-27 6:18:0 Electric Dipole is[e*bohr]:
dx=0.0188902474835
dy=0.0352909062658
dz=-0.0142259766369
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:18:0 DFT calculation took 1.629283993 seconds.
T00 ERR ... 2026-3-27 6:18:0 RPA level range [0:16]
T00 ERR ... 2026-3-27 6:18:0 GW level range [0:16]
T00 ERR ... 2026-3-27 6:18:0 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-3-27 6:18:0 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2026-3-27 6:18:0 Using 2 threads
T00 ERR ... 2026-3-27 6:18:0 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-3-27 6:18:0 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-3-27 6:18:0 DFT data was created by xtp
T00 ERR ... 2026-3-27 6:18:0 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-3-27 6:18:0 Filled DFT Basis of size 17
T00 ERR ... 2026-3-27 6:18:0 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-3-27 6:18:0 Filled Auxbasis of size 104
T00 ERR ... 2026-3-27 6:18:0 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:0 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:0 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:0 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-3-27 6:18:0 Calculated exchange-correlation expectation values
T00 ERR ... 2026-3-27 6:18:0 Calculated Hartree exchange contribution
T00 ERR ... 2026-3-27 6:18:0 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215511 Hartree
T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5016
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2081 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3357
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-3-27 6:18:0 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-3-27 6:18:0 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550602 DQP = -10.550788
T00 ERR ... Level = 1 PQP = -0.824116 DQP = -0.824559
T00 ERR ... Level = 2 PQP = -0.503310 DQP = -0.503585
T00 ERR ... Level = 3 PQP = -0.501563 DQP = -0.501769
T00 ERR ... HOMO = 4 PQP = -0.499258 DQP = -0.499450
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267908
T00 ERR ... Level = 6 PQP = +0.330806 DQP = +0.328924
T00 ERR ... Level = 7 PQP = +0.335740 DQP = +0.334306
T00 ERR ... Level = 8 PQP = +0.337922 DQP = +0.336512
T00 ERR ... Level = 9 PQP = +0.870620 DQP = +0.868935
T00 ERR ... Level = 10 PQP = +0.871773 DQP = +0.869907
T00 ERR ... Level = 11 PQP = +0.873960 DQP = +0.871692
T00 ERR ... Level = 12 PQP = +1.294587 DQP = +1.183209
T00 ERR ... Level = 13 PQP = +1.180338 DQP = +1.189579
T00 ERR ... Level = 14 PQP = +1.185687 DQP = +1.191528
T00 ERR ... Level = 15 PQP = +1.187296 DQP = +1.289803
T00 ERR ... Level = 16 PQP = +1.933786 DQP = +1.947617
T00 ERR ... 2026-3-27 6:18:0 Diagonalized QP Hamiltonian
T00 ERR ... 2026-3-27 6:18:0 GW calculation took 0.110184607 seconds.
T00 ERR ... 2026-3-27 6:18:0 Setup Full triplet hamiltonian
T00 ERR ... 2026-3-27 6:18:0 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:0 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:0 DPR Correction
T00 ERR ... 2026-3-27 6:18:0 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:0 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:0 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-3-27 6:18:0 1 55 8.80e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:0 2 70 2.11e-04 60.00% converged
T00 ERR ... 2026-3-27 6:18:0 3 75 2.47e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:0 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:0-----------------------------------
T00 ERR ... 2026-3-27 6:18:0- Davidson ran for 0.015621561secs.
T00 ERR ... 2026-3-27 6:18:0-----------------------------------
T00 ERR ... 2026-3-27 6:18:0 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.591577189038 eV lamdba = +106.97 nm <FT> = +22.7930 <K_d> = -11.2015
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768041525037 eV lamdba = +105.37 nm <FT> = +22.9500 <K_d> = -11.1819
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.825914247259 eV lamdba = +104.85 nm <FT> = +22.4768 <K_d> = -10.6509
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875424969594 eV lamdba = +104.42 nm <FT> = +22.4541 <K_d> = -10.5787
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.657555834751 eV lamdba = +90.79 nm <FT> = +22.2475 <K_d> = -8.5899
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.751588475710 eV lamdba = +90.17 nm <FT> = +22.2960 <K_d> = -8.5444
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.942230553949 eV lamdba = +88.94 nm <FT> = +22.3946 <K_d> = -8.4523
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.130021441141 eV lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019
T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226013162003 eV lamdba = +87.16 nm <FT> = +22.8417 <K_d> = -8.6157
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.373865819331 eV lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914
T00 ERR ... HOMO-2 -> LUMO+2 : 57.1%
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:0 Setup Full singlet hamiltonian
T00 ERR ... 2026-3-27 6:18:0 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:0 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:0 DPR Correction
T00 ERR ... 2026-3-27 6:18:0 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:0 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:0 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-3-27 6:18:0 1 55 4.91e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:0 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-3-27 6:18:0 3 77 2.94e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:0 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:0-----------------------------------
T00 ERR ... 2026-3-27 6:18:0- Davidson ran for 0.014835537secs.
T00 ERR ... 2026-3-27 6:18:0-----------------------------------
T00 ERR ... 2026-3-27 6:18:0 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.839034870091 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9784 <K_d> = -8.3602
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5295 dy = +0.4115 dz = -0.3391 |d|^2 = +0.5647 f = +0.1915
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.900480389540 eV lamdba = +89.21 nm <FT> = +21.2941 <K_x> = +1.0297 <K_d> = -8.4233
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1931 dy = +0.6254 dz = +0.4737 |d|^2 = +0.6528 f = +0.2223
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.965881615158 eV lamdba = +88.79 nm <FT> = +21.3569 <K_x> = +1.1849 <K_d> = -8.5759
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3166 dz = -0.6421 |d|^2 = +0.8999 f = +0.3079
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551523022107 eV lamdba = +85.21 nm <FT> = +22.7172 <K_x> = +0.3379 <K_d> = -8.5036
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1698 dy = +0.0691 dz = -0.0427 |d|^2 = +0.0354 f = +0.0126
T00 ERR ... HOMO-0 -> LUMO+1 : 76.9%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601200660953 eV lamdba = +84.92 nm <FT> = +22.7829 <K_x> = +0.3222 <K_d> = -8.5039
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0465 dy = +0.1282 dz = +0.2142 |d|^2 = +0.0645 f = +0.0231
T00 ERR ... HOMO-1 -> LUMO+1 : 60.4%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637092985286 eV lamdba = +84.72 nm <FT> = +22.8476 <K_x> = +0.2779 <K_d> = -8.4884
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1202 dy = -0.0262 dz = +0.0832 |d|^2 = +0.0220 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.7%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990525686696 eV lamdba = +82.72 nm <FT> = +22.8541 <K_x> = +0.7066 <K_d> = -8.5702
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0542 dy = +0.0870 dz = +0.0606 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014396004323 eV lamdba = +82.59 nm <FT> = +22.9061 <K_x> = +0.6675 <K_d> = -8.5592
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0192 dy = -0.0442 dz = +0.0312 |d|^2 = +0.0033 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.2%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999138942200 eV lamdba = +77.50 nm <FT> = +23.1686 <K_x> = +2.1895 <K_d> = -9.3590
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8963 dy = -0.8748 dz = +0.5850 |d|^2 = +1.9108 f = +0.7490
T00 ERR ... HOMO-2 -> LUMO+1 : 60.3%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031761508496 eV lamdba = +77.35 nm <FT> = +23.2249 <K_x> = +2.2794 <K_d> = -9.4725
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4364 dy = -1.0789 dz = -0.8316 |d|^2 = +2.0461 f = +0.8037
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:0 BSE calculation took 0.033218033 seconds.
T00 ERR ... 2026-3-27 6:18:0 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:0 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:18:0 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:0 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:18:0 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:18:0 CG: #iterations: 3, estimated error: 4.10070371497e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008027830143
T00 ERR ... Total energy [hrt]= 0.001713048468
T00 ERR ... 2026-3-27 6:18:0 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:18:0 Writing checkpoint to checkpoint_iter_6.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=2.794996958e-05 RMS Dmat=0.001341379894 MaxDmat=0.007732925521
T00 ERR ... 2026-3-27 6:18:0 Region:polarregion 1 is converged deltaE=1.394961984e-05
T00 ERR ... 2026-3-27 6:18:0 --Total Energy all regions -39.72070911
T00 ERR ... 2026-3-27 6:18:0 --Inter Region SCF Iteration 7 of 50
T00 ERR ... 2026-3-27 6:18:0 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:18:0 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:18:0 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:18:0 Using 2 threads
T00 ERR ... 2026-3-27 6:18:0 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:18:0 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:18:0 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:18:0 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:18:0 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:18:0 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:18:0 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:18:0 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:18:0 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:18:0 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:18:0 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0010 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0013 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0015 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0003 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0001 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0022 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0019 +0.0028 +0.0015
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0039 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0004 -0.0003
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0007
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:18:0 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:18:0 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:18:0 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:18:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:0 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:18:0 Calculating atom density for C
T00 ERR ... 2026-3-27 6:18:1 Calculating atom density for H
T00 ERR ... 2026-3-27 6:18:1 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:1 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:18:1 Total Energy -40.1609175871
T00 ERR ... 2026-3-27 6:18:1 DIIs error 0.212587821424
T00 ERR ... 2026-3-27 6:18:1 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:1 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:18:1 Total Energy -40.1902971914
T00 ERR ... 2026-3-27 6:18:1 DIIs error 0.12624549514
T00 ERR ... 2026-3-27 6:18:1 Delta Etot -0.0293796042864
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:1 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:18:1 Total Energy -40.2038382387
T00 ERR ... 2026-3-27 6:18:1 DIIs error 0.0787234316288
T00 ERR ... 2026-3-27 6:18:1 Delta Etot -0.0135410472612
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:1 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:18:1 Total Energy -40.2291662212
T00 ERR ... 2026-3-27 6:18:1 DIIs error 0.0267011860504
T00 ERR ... 2026-3-27 6:18:1 Delta Etot -0.0253279825783
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:1 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:18:1 Total Energy -40.2290811489
T00 ERR ... 2026-3-27 6:18:1 DIIs error 0.027957859245
T00 ERR ... 2026-3-27 6:18:1 Delta Etot 8.50723304353e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:1 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:18:2 Total Energy -40.2309757471
T00 ERR ... 2026-3-27 6:18:2 DIIs error 0.000278307650465
T00 ERR ... 2026-3-27 6:18:2 Delta Etot -0.00189459824216
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:2 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:18:2 Total Energy -40.2309759461
T00 ERR ... 2026-3-27 6:18:2 DIIs error 1.63961049773e-05
T00 ERR ... 2026-3-27 6:18:2 Delta Etot -1.98922734285e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:2 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:18:2 Total Energy -40.2309759462
T00 ERR ... 2026-3-27 6:18:2 DIIs error 8.59835943122e-06
T00 ERR ... 2026-3-27 6:18:2 Delta Etot -9.1063157015e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:2 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:18:2 Total Energy -40.2309759464
T00 ERR ... 2026-3-27 6:18:2 DIIs error 3.01807779384e-06
T00 ERR ... 2026-3-27 6:18:2 Delta Etot -2.30485852626e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:2 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:18:2 Total Energy -40.2309759464
T00 ERR ... 2026-3-27 6:18:2 DIIs error 7.44710019868e-07
T00 ERR ... 2026-3-27 6:18:2 Delta Etot -3.36868311024e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:2 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:18:2 Total Energy -40.2309759464
T00 ERR ... 2026-3-27 6:18:2 DIIs error 1.19609127365e-08
T00 ERR ... 2026-3-27 6:18:2 Delta Etot -2.07478478842e-12
T00 ERR ... 2026-3-27 6:18:2 Total Energy has converged to -2.07478479e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19609127e-08
T00 ERR ... 2026-3-27 6:18:2 Final Single Point Energy -40.2309759464 Ha
T00 ERR ... 2026-3-27 6:18:2 Final Local Exc contribution -5.18429668134 Ha
T00 ERR ... 2026-3-27 6:18:2 Final Non Local Ex contribution -1.63926630659 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479503545
T00 ERR ... 1 2 -0.7122284315
T00 ERR ... 2 2 -0.4030244193
T00 ERR ... 3 2 -0.4013560692
T00 ERR ... 4 2 -0.3991119262
T00 ERR ... 5 0 +0.1607320851
T00 ERR ... 6 0 +0.2030222193
T00 ERR ... 7 0 +0.2081432476
T00 ERR ... 8 0 +0.2102869063
T00 ERR ... 9 0 +0.7241132932
T00 ERR ... 10 0 +0.7253272840
T00 ERR ... 11 0 +0.7278575236
T00 ERR ... 12 0 +1.0556252868
T00 ERR ... 13 0 +1.0854079288
T00 ERR ... 14 0 +1.0904087526
T00 ERR ... 15 0 +1.0921193866
T00 ERR ... 16 0 +1.7121059806
T00 ERR ... 2026-3-27 6:18:2 Electric Dipole is[e*bohr]:
dx=0.0191634051899
dy=0.0353314856412
dz=-0.0142682071823
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:18:2 DFT calculation took 1.659390103 seconds.
T00 ERR ... 2026-3-27 6:18:2 RPA level range [0:16]
T00 ERR ... 2026-3-27 6:18:2 GW level range [0:16]
T00 ERR ... 2026-3-27 6:18:2 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-3-27 6:18:2 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2026-3-27 6:18:2 Using 2 threads
T00 ERR ... 2026-3-27 6:18:2 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-3-27 6:18:2 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-3-27 6:18:2 DFT data was created by xtp
T00 ERR ... 2026-3-27 6:18:2 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-3-27 6:18:2 Filled DFT Basis of size 17
T00 ERR ... 2026-3-27 6:18:2 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-3-27 6:18:2 Filled Auxbasis of size 104
T00 ERR ... 2026-3-27 6:18:2 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:2 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:2 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:2 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-3-27 6:18:2 Calculated exchange-correlation expectation values
T00 ERR ... 2026-3-27 6:18:2 Calculated Hartree exchange contribution
T00 ERR ... 2026-3-27 6:18:2 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215513 Hartree
T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5016
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2081 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-3-27 6:18:2 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-3-27 6:18:2 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550600 DQP = -10.550785
T00 ERR ... Level = 1 PQP = -0.824114 DQP = -0.824558
T00 ERR ... Level = 2 PQP = -0.503315 DQP = -0.503591
T00 ERR ... Level = 3 PQP = -0.501555 DQP = -0.501762
T00 ERR ... HOMO = 4 PQP = -0.499254 DQP = -0.499445
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267907
T00 ERR ... Level = 6 PQP = +0.330792 DQP = +0.328908
T00 ERR ... Level = 7 PQP = +0.335758 DQP = +0.334326
T00 ERR ... Level = 8 PQP = +0.337927 DQP = +0.336519
T00 ERR ... Level = 9 PQP = +0.870622 DQP = +0.868939
T00 ERR ... Level = 10 PQP = +0.871773 DQP = +0.869909
T00 ERR ... Level = 11 PQP = +0.873962 DQP = +0.871691
T00 ERR ... Level = 12 PQP = +1.294586 DQP = +1.183189
T00 ERR ... Level = 13 PQP = +1.180318 DQP = +1.189594
T00 ERR ... Level = 14 PQP = +1.185697 DQP = +1.191519
T00 ERR ... Level = 15 PQP = +1.187297 DQP = +1.289809
T00 ERR ... Level = 16 PQP = +1.933787 DQP = +1.947618
T00 ERR ... 2026-3-27 6:18:2 Diagonalized QP Hamiltonian
T00 ERR ... 2026-3-27 6:18:2 GW calculation took 0.10989801 seconds.
T00 ERR ... 2026-3-27 6:18:2 Setup Full triplet hamiltonian
T00 ERR ... 2026-3-27 6:18:2 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:2 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:2 DPR Correction
T00 ERR ... 2026-3-27 6:18:2 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:2 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:2 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-3-27 6:18:2 1 55 8.79e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:2 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-3-27 6:18:2 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:2 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:2-----------------------------------
T00 ERR ... 2026-3-27 6:18:2- Davidson ran for 0.015986274secs.
T00 ERR ... 2026-3-27 6:18:2-----------------------------------
T00 ERR ... 2026-3-27 6:18:2 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590902506535 eV lamdba = +106.98 nm <FT> = +22.7911 <K_d> = -11.2002
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768255037916 eV lamdba = +105.37 nm <FT> = +22.9503 <K_d> = -11.1821
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.826576031477 eV lamdba = +104.85 nm <FT> = +22.4806 <K_d> = -10.6541
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875291728206 eV lamdba = +104.42 nm <FT> = +22.4518 <K_d> = -10.5765
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.657026433796 eV lamdba = +90.80 nm <FT> = +22.2472 <K_d> = -8.5902
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750838513418 eV lamdba = +90.18 nm <FT> = +22.2956 <K_d> = -8.5448
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.942848771333 eV lamdba = +88.93 nm <FT> = +22.3950 <K_d> = -8.4521
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129795279497 eV lamdba = +87.76 nm <FT> = +22.7316 <K_d> = -8.6018
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226226725278 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374354688639 eV lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.5%
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:2 Setup Full singlet hamiltonian
T00 ERR ... 2026-3-27 6:18:2 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:2 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:2 DPR Correction
T00 ERR ... 2026-3-27 6:18:2 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:2 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:2 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-3-27 6:18:2 1 55 4.91e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:2 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-3-27 6:18:2 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:2 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:2-----------------------------------
T00 ERR ... 2026-3-27 6:18:2- Davidson ran for 0.01713631secs.
T00 ERR ... 2026-3-27 6:18:2-----------------------------------
T00 ERR ... 2026-3-27 6:18:2 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838755314916 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9779 <K_d> = -8.3600
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5299 dy = +0.4100 dz = -0.3394 |d|^2 = +0.5641 f = +0.1913
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.900158584483 eV lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0291 <K_d> = -8.4230
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1911 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966098415611 eV lamdba = +88.79 nm <FT> = +21.3571 <K_x> = +1.1855 <K_d> = -8.5766
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551306485680 eV lamdba = +85.22 nm <FT> = +22.7166 <K_x> = +0.3384 <K_d> = -8.5037
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1701 dy = +0.0698 dz = -0.0436 |d|^2 = +0.0357 f = +0.0127
T00 ERR ... HOMO-0 -> LUMO+1 : 76.9%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601182640131 eV lamdba = +84.92 nm <FT> = +22.7825 <K_x> = +0.3228 <K_d> = -8.5041
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233
T00 ERR ... HOMO-1 -> LUMO+1 : 60.5%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637334596425 eV lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.7%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990682656976 eV lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5702
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0541 dy = +0.0875 dz = +0.0599 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014636803466 eV lamdba = +82.59 nm <FT> = +22.9065 <K_x> = +0.6672 <K_d> = -8.5591
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.4%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999081132362 eV lamdba = +77.50 nm <FT> = +23.1684 <K_x> = +2.1890 <K_d> = -9.3583
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8950 dy = -0.8748 dz = +0.5863 |d|^2 = +1.9100 f = +0.7487
T00 ERR ... HOMO-2 -> LUMO+1 : 60.4%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031807978870 eV lamdba = +77.35 nm <FT> = +23.2250 <K_x> = +2.2796 <K_d> = -9.4728
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4397 dy = -1.0806 dz = -0.8279 |d|^2 = +2.0465 f = +0.8038
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:2 BSE calculation took 0.035842663 seconds.
T00 ERR ... 2026-3-27 6:18:2 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:2 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:18:2 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:2 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:18:2 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:18:2 CG: #iterations: 3, estimated error: 2.0528692615e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.00080933977
T00 ERR ... Total energy [hrt]= 0.001719605224
T00 ERR ... 2026-3-27 6:18:2 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:18:2 Writing checkpoint to checkpoint_iter_7.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=1.109488531e-05 RMS Dmat=0.0006344668847 MaxDmat=0.003655164453
T00 ERR ... 2026-3-27 6:18:2 Region:polarregion 1 is converged deltaE=6.556755721e-06
T00 ERR ... 2026-3-27 6:18:2 --Total Energy all regions -39.72069146
T00 ERR ... 2026-3-27 6:18:2 --Inter Region SCF Iteration 8 of 50
T00 ERR ... 2026-3-27 6:18:2 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:18:2 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:18:2 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:18:2 Using 2 threads
T00 ERR ... 2026-3-27 6:18:2 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:18:2 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:18:2 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:18:2 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:18:2 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:18:2 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:18:2 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:18:2 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:18:2 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:18:2 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:18:2 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0011 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0014 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0014 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0003 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0002 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0023 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0019 +0.0028 +0.0015
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0040 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0003 -0.0004
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0008
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:18:3 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:18:3 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:18:3 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:18:3 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:3 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:18:3 Calculating atom density for C
T00 ERR ... 2026-3-27 6:18:3 Calculating atom density for H
T00 ERR ... 2026-3-27 6:18:3 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:3 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:18:3 Total Energy -40.1609063424
T00 ERR ... 2026-3-27 6:18:3 DIIs error 0.212587814956
T00 ERR ... 2026-3-27 6:18:3 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:3 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:18:3 Total Energy -40.1902859452
T00 ERR ... 2026-3-27 6:18:3 DIIs error 0.126245495899
T00 ERR ... 2026-3-27 6:18:3 Delta Etot -0.0293796028475
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:3 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:18:4 Total Energy -40.2038269929
T00 ERR ... 2026-3-27 6:18:4 DIIs error 0.0787234330176
T00 ERR ... 2026-3-27 6:18:4 Delta Etot -0.0135410476868
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:4 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:18:4 Total Energy -40.2291549756
T00 ERR ... 2026-3-27 6:18:4 DIIs error 0.0267009924562
T00 ERR ... 2026-3-27 6:18:4 Delta Etot -0.0253279826562
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:4 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:18:4 Total Energy -40.2290699039
T00 ERR ... 2026-3-27 6:18:4 DIIs error 0.0279576663105
T00 ERR ... 2026-3-27 6:18:4 Delta Etot 8.50717060956e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:4 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:18:4 Total Energy -40.2309645017
T00 ERR ... 2026-3-27 6:18:4 DIIs error 0.000278304502263
T00 ERR ... 2026-3-27 6:18:4 Delta Etot -0.00189459781017
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:4 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:18:4 Total Energy -40.2309647006
T00 ERR ... 2026-3-27 6:18:4 DIIs error 1.63936848079e-05
T00 ERR ... 2026-3-27 6:18:4 Delta Etot -1.98919956063e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:4 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:18:4 Total Energy -40.2309647007
T00 ERR ... 2026-3-27 6:18:4 DIIs error 8.59860325773e-06
T00 ERR ... 2026-3-27 6:18:4 Delta Etot -9.1262108981e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:4 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:18:4 Total Energy -40.2309647009
T00 ERR ... 2026-3-27 6:18:4 DIIs error 3.02378530374e-06
T00 ERR ... 2026-3-27 6:18:4 Delta Etot -2.30315322369e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:4 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:18:4 Total Energy -40.230964701
T00 ERR ... 2026-3-27 6:18:4 DIIs error 7.44877182193e-07
T00 ERR ... 2026-3-27 6:18:4 Delta Etot -3.38147287948e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:4 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:18:4 Total Energy -40.230964701
T00 ERR ... 2026-3-27 6:18:4 DIIs error 1.19611984923e-08
T00 ERR ... 2026-3-27 6:18:4 Delta Etot -2.02504679692e-12
T00 ERR ... 2026-3-27 6:18:4 Total Energy has converged to -2.0250468e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19611985e-08
T00 ERR ... 2026-3-27 6:18:4 Final Single Point Energy -40.230964701 Ha
T00 ERR ... 2026-3-27 6:18:4 Final Local Exc contribution -5.18429665304 Ha
T00 ERR ... 2026-3-27 6:18:4 Final Non Local Ex contribution -1.63926629684 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479492180
T00 ERR ... 1 2 -0.7122273452
T00 ERR ... 2 2 -0.4030266833
T00 ERR ... 3 2 -0.4013525768
T00 ERR ... 4 2 -0.3991097973
T00 ERR ... 5 0 +0.1607314094
T00 ERR ... 6 0 +0.2030165018
T00 ERR ... 7 0 +0.2081530168
T00 ERR ... 8 0 +0.2102887596
T00 ERR ... 9 0 +0.7241145957
T00 ERR ... 10 0 +0.7253273861
T00 ERR ... 11 0 +0.7278593384
T00 ERR ... 12 0 +1.0556247958
T00 ERR ... 13 0 +1.0854035349
T00 ERR ... 14 0 +1.0904183613
T00 ERR ... 15 0 +1.0921196119
T00 ERR ... 16 0 +1.7121072189
T00 ERR ... 2026-3-27 6:18:4 Electric Dipole is[e*bohr]:
dx=0.0192949574828
dy=0.0353482587081
dz=-0.0142874944971
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:18:4 DFT calculation took 1.635473491 seconds.
T00 ERR ... 2026-3-27 6:18:4 RPA level range [0:16]
T00 ERR ... 2026-3-27 6:18:4 GW level range [0:16]
T00 ERR ... 2026-3-27 6:18:4 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-3-27 6:18:4 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2026-3-27 6:18:4 Using 2 threads
T00 ERR ... 2026-3-27 6:18:4 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-3-27 6:18:4 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-3-27 6:18:4 DFT data was created by xtp
T00 ERR ... 2026-3-27 6:18:4 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-3-27 6:18:4 Filled DFT Basis of size 17
T00 ERR ... 2026-3-27 6:18:4 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-3-27 6:18:4 Filled Auxbasis of size 104
T00 ERR ... 2026-3-27 6:18:4 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:4 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:4 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:4 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-3-27 6:18:4 Calculated exchange-correlation expectation values
T00 ERR ... 2026-3-27 6:18:4 Calculated Hartree exchange contribution
T00 ERR ... 2026-3-27 6:18:4 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215513 Hartree
T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5016
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-3-27 6:18:4 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-3-27 6:18:4 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550599 DQP = -10.550784
T00 ERR ... Level = 1 PQP = -0.824113 DQP = -0.824557
T00 ERR ... Level = 2 PQP = -0.503318 DQP = -0.503594
T00 ERR ... Level = 3 PQP = -0.501552 DQP = -0.501758
T00 ERR ... HOMO = 4 PQP = -0.499251 DQP = -0.499443
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267905
T00 ERR ... Level = 6 PQP = +0.330786 DQP = +0.328899
T00 ERR ... Level = 7 PQP = +0.335767 DQP = +0.334337
T00 ERR ... Level = 8 PQP = +0.337929 DQP = +0.336522
T00 ERR ... Level = 9 PQP = +0.870623 DQP = +0.868941
T00 ERR ... Level = 10 PQP = +0.871774 DQP = +0.869911
T00 ERR ... Level = 11 PQP = +0.873964 DQP = +0.871691
T00 ERR ... Level = 12 PQP = +1.294578 DQP = +1.183177
T00 ERR ... Level = 13 PQP = +1.180304 DQP = +1.189608
T00 ERR ... Level = 14 PQP = +1.185714 DQP = +1.191516
T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289807
T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619
T00 ERR ... 2026-3-27 6:18:4 Diagonalized QP Hamiltonian
T00 ERR ... 2026-3-27 6:18:4 GW calculation took 0.109612143 seconds.
T00 ERR ... 2026-3-27 6:18:4 Setup Full triplet hamiltonian
T00 ERR ... 2026-3-27 6:18:4 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:4 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:4 DPR Correction
T00 ERR ... 2026-3-27 6:18:4 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:4 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:4 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-3-27 6:18:4 1 55 8.79e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:4 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-3-27 6:18:4 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:4 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:4-----------------------------------
T00 ERR ... 2026-3-27 6:18:4- Davidson ran for 0.013963419secs.
T00 ERR ... 2026-3-27 6:18:4-----------------------------------
T00 ERR ... 2026-3-27 6:18:4 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590581802108 eV lamdba = +106.98 nm <FT> = +22.7902 <K_d> = -11.1996
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768357117693 eV lamdba = +105.37 nm <FT> = +22.9505 <K_d> = -11.1821
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.826893580506 eV lamdba = +104.85 nm <FT> = +22.4825 <K_d> = -10.6556
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875219141727 eV lamdba = +104.42 nm <FT> = +22.4507 <K_d> = -10.5755
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.656777296921 eV lamdba = +90.80 nm <FT> = +22.2471 <K_d> = -8.5903
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750479779584 eV lamdba = +90.18 nm <FT> = +22.2954 <K_d> = -8.5449
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.943141924909 eV lamdba = +88.93 nm <FT> = +22.3951 <K_d> = -8.4520
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129691344084 eV lamdba = +87.76 nm <FT> = +22.7314 <K_d> = -8.6017
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226324531168 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374582319075 eV lamdba = +86.26 nm <FT> = +22.8659 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.2%
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:4 Setup Full singlet hamiltonian
T00 ERR ... 2026-3-27 6:18:4 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:4 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:4 DPR Correction
T00 ERR ... 2026-3-27 6:18:4 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:4 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:4 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-3-27 6:18:4 1 55 4.92e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:4 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-3-27 6:18:4 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:4 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:4-----------------------------------
T00 ERR ... 2026-3-27 6:18:4- Davidson ran for 0.017142327secs.
T00 ERR ... 2026-3-27 6:18:4-----------------------------------
T00 ERR ... 2026-3-27 6:18:4 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838624315556 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9777 <K_d> = -8.3599
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5301 dy = +0.4093 dz = -0.3395 |d|^2 = +0.5638 f = +0.1912
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.900005276295 eV lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1901 dy = +0.6257 dz = +0.4732 |d|^2 = +0.6515 f = +0.2219
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966201573045 eV lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1858 <K_d> = -8.5769
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551205946193 eV lamdba = +85.22 nm <FT> = +22.7164 <K_x> = +0.3386 <K_d> = -8.5038
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1703 dy = +0.0701 dz = -0.0440 |d|^2 = +0.0359 f = +0.0128
T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601171449577 eV lamdba = +84.92 nm <FT> = +22.7823 <K_x> = +0.3231 <K_d> = -8.5042
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0460 dy = +0.1293 dz = +0.2158 |d|^2 = +0.0654 f = +0.0234
T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637445210725 eV lamdba = +84.71 nm <FT> = +22.8480 <K_x> = +0.2778 <K_d> = -8.4884
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1206 dy = -0.0277 dz = +0.0823 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990752327767 eV lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0877 dz = +0.0596 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014747812141 eV lamdba = +82.59 nm <FT> = +22.9067 <K_x> = +0.6671 <K_d> = -8.5591
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0181 dy = -0.0440 dz = +0.0305 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999052718380 eV lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1887 <K_d> = -9.3580
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8944 dy = -0.8747 dz = +0.5870 |d|^2 = +1.9097 f = +0.7485
T00 ERR ... HOMO-2 -> LUMO+1 : 60.4%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031825758109 eV lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4413 dy = +1.0815 dz = +0.8260 |d|^2 = +2.0466 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:4 BSE calculation took 0.034068179 seconds.
T00 ERR ... 2026-3-27 6:18:4 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:4 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:18:4 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:5 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:18:5 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:18:5 CG: #iterations: 2, estimated error: 2.7427001211e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008124560965
T00 ERR ... Total energy [hrt]= 0.001722721551
T00 ERR ... 2026-3-27 6:18:5 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:18:5 Writing checkpoint to checkpoint_iter_8.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=6.43132725e-06 RMS Dmat=0.0003012599813 MaxDmat=0.001734346304
T00 ERR ... 2026-3-27 6:18:5 Region:polarregion 1 is converged deltaE=3.116326482e-06
T00 ERR ... 2026-3-27 6:18:5 --Total Energy all regions -39.72068191
T00 ERR ... 2026-3-27 6:18:5 --Inter Region SCF Iteration 9 of 50
T00 ERR ... 2026-3-27 6:18:5 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:18:5 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:18:5 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:18:5 Using 2 threads
T00 ERR ... 2026-3-27 6:18:5 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:18:5 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:18:5 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:18:5 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:18:5 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:18:5 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:18:5 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:18:5 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:18:5 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:18:5 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:18:5 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0014 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0014 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0004 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0002 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0006
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0023 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0019 +0.0028 +0.0015
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0040 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0003 -0.0004
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0008
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:18:5 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:18:5 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:18:5 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:18:5 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:5 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:18:5 Calculating atom density for C
T00 ERR ... 2026-3-27 6:18:5 Calculating atom density for H
T00 ERR ... 2026-3-27 6:18:6 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:6 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:18:6 Total Energy -40.160900928
T00 ERR ... 2026-3-27 6:18:6 DIIs error 0.212587811953
T00 ERR ... 2026-3-27 6:18:6 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:6 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:18:6 Total Energy -40.1902805302
T00 ERR ... 2026-3-27 6:18:6 DIIs error 0.12624549629
T00 ERR ... 2026-3-27 6:18:6 Delta Etot -0.0293796022357
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:6 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:18:6 Total Energy -40.2038215782
T00 ERR ... 2026-3-27 6:18:6 DIIs error 0.0787234336811
T00 ERR ... 2026-3-27 6:18:6 Delta Etot -0.0135410479258
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:6 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:18:6 Total Energy -40.2291495609
T00 ERR ... 2026-3-27 6:18:6 DIIs error 0.0267008983072
T00 ERR ... 2026-3-27 6:18:6 Delta Etot -0.0253279827538
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:6 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:18:6 Total Energy -40.2290644895
T00 ERR ... 2026-3-27 6:18:6 DIIs error 0.027957572513
T00 ERR ... 2026-3-27 6:18:6 Delta Etot 8.5071405465e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:6 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:18:6 Total Energy -40.2309590871
T00 ERR ... 2026-3-27 6:18:6 DIIs error 0.000278302984867
T00 ERR ... 2026-3-27 6:18:6 Delta Etot -0.0018945976078
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:6 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:18:6 Total Energy -40.230959286
T00 ERR ... 2026-3-27 6:18:6 DIIs error 1.63925279974e-05
T00 ERR ... 2026-3-27 6:18:6 Delta Etot -1.98918641559e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:6 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:18:6 Total Energy -40.2309592861
T00 ERR ... 2026-3-27 6:18:6 DIIs error 8.59871959854e-06
T00 ERR ... 2026-3-27 6:18:6 Delta Etot -9.12550035537e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:6 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:18:6 Total Energy -40.2309592864
T00 ERR ... 2026-3-27 6:18:6 DIIs error 3.02650621138e-06
T00 ERR ... 2026-3-27 6:18:6 Delta Etot -2.30237162668e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:6 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:18:6 Total Energy -40.2309592864
T00 ERR ... 2026-3-27 6:18:6 DIIs error 7.44955943408e-07
T00 ERR ... 2026-3-27 6:18:6 Delta Etot -3.38928884958e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:6 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:18:6 Total Energy -40.2309592864
T00 ERR ... 2026-3-27 6:18:6 DIIs error 1.19614310332e-08
T00 ERR ... 2026-3-27 6:18:6 Delta Etot -2.05346850635e-12
T00 ERR ... 2026-3-27 6:18:6 Total Energy has converged to -2.05346851e-12[Ha] after 11 iterations. DIIS error is converged up to 1.1961431e-08
T00 ERR ... 2026-3-27 6:18:6 Final Single Point Energy -40.2309592864 Ha
T00 ERR ... 2026-3-27 6:18:6 Final Local Exc contribution -5.1842966398 Ha
T00 ERR ... 2026-3-27 6:18:6 Final Non Local Ex contribution -1.63926629226 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479486702
T00 ERR ... 1 2 -0.7122268218
T00 ERR ... 2 2 -0.4030277491
T00 ERR ... 3 2 -0.4013509017
T00 ERR ... 4 2 -0.3991087887
T00 ERR ... 5 0 +0.1607310969
T00 ERR ... 6 0 +0.2030137985
T00 ERR ... 7 0 +0.2081576965
T00 ERR ... 8 0 +0.2102896142
T00 ERR ... 9 0 +0.7241152224
T00 ERR ... 10 0 +0.7253274338
T00 ERR ... 11 0 +0.7278602150
T00 ERR ... 12 0 +1.0556245712
T00 ERR ... 13 0 +1.0854014585
T00 ERR ... 14 0 +1.0904229743
T00 ERR ... 15 0 +1.0921196837
T00 ERR ... 16 0 +1.7121078149
T00 ERR ... 2026-3-27 6:18:6 Electric Dipole is[e*bohr]:
dx=0.0193580846841
dy=0.0353558035724
dz=-0.014296538109
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:18:6 DFT calculation took 1.649326786 seconds.
T00 ERR ... 2026-3-27 6:18:6 RPA level range [0:16]
T00 ERR ... 2026-3-27 6:18:6 GW level range [0:16]
T00 ERR ... 2026-3-27 6:18:6 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-3-27 6:18:6 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2026-3-27 6:18:6 Using 2 threads
T00 ERR ... 2026-3-27 6:18:6 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-3-27 6:18:6 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-3-27 6:18:6 DFT data was created by xtp
T00 ERR ... 2026-3-27 6:18:6 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-3-27 6:18:6 Filled DFT Basis of size 17
T00 ERR ... 2026-3-27 6:18:6 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-3-27 6:18:6 Filled Auxbasis of size 104
T00 ERR ... 2026-3-27 6:18:6 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:6 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:6 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-3-27 6:18:6 Calculated exchange-correlation expectation values
T00 ERR ... 2026-3-27 6:18:6 Calculated Hartree exchange contribution
T00 ERR ... 2026-3-27 6:18:6 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215514 Hartree
T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5015
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-3-27 6:18:6 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-3-27 6:18:6 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550784
T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824557
T00 ERR ... Level = 2 PQP = -0.503318 DQP = -0.503594
T00 ERR ... Level = 3 PQP = -0.501550 DQP = -0.501757
T00 ERR ... HOMO = 4 PQP = -0.499250 DQP = -0.499442
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267906
T00 ERR ... Level = 6 PQP = +0.330783 DQP = +0.328896
T00 ERR ... Level = 7 PQP = +0.335772 DQP = +0.334342
T00 ERR ... Level = 8 PQP = +0.337930 DQP = +0.336525
T00 ERR ... Level = 9 PQP = +0.870623 DQP = +0.868942
T00 ERR ... Level = 10 PQP = +0.871774 DQP = +0.869912
T00 ERR ... Level = 11 PQP = +0.873964 DQP = +0.871690
T00 ERR ... Level = 12 PQP = +1.294583 DQP = +1.183176
T00 ERR ... Level = 13 PQP = +1.180304 DQP = +1.189612
T00 ERR ... Level = 14 PQP = +1.185716 DQP = +1.191519
T00 ERR ... Level = 15 PQP = +1.187304 DQP = +1.289811
T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619
T00 ERR ... 2026-3-27 6:18:6 Diagonalized QP Hamiltonian
T00 ERR ... 2026-3-27 6:18:6 GW calculation took 0.112506072 seconds.
T00 ERR ... 2026-3-27 6:18:6 Setup Full triplet hamiltonian
T00 ERR ... 2026-3-27 6:18:6 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:6 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:6 DPR Correction
T00 ERR ... 2026-3-27 6:18:6 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:6 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:6 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-3-27 6:18:6 1 55 8.78e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:6 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-3-27 6:18:6 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:6 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:6-----------------------------------
T00 ERR ... 2026-3-27 6:18:6- Davidson ran for 0.014082483secs.
T00 ERR ... 2026-3-27 6:18:6-----------------------------------
T00 ERR ... 2026-3-27 6:18:6 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590404376322 eV lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1993
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768394097016 eV lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.827044710400 eV lamdba = +104.84 nm <FT> = +22.4834 <K_d> = -10.6564
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875183908048 eV lamdba = +104.42 nm <FT> = +22.4501 <K_d> = -10.5749
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.656658474952 eV lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750302679639 eV lamdba = +90.18 nm <FT> = +22.2953 <K_d> = -8.5450
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.943260839510 eV lamdba = +88.93 nm <FT> = +22.3952 <K_d> = -8.4520
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129641856743 eV lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226369601650 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374672416074 eV lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:6 Setup Full singlet hamiltonian
T00 ERR ... 2026-3-27 6:18:6 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:6 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:6 DPR Correction
T00 ERR ... 2026-3-27 6:18:6 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:6 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:6 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-3-27 6:18:6 1 55 4.92e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:6 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-3-27 6:18:6 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:6 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:6-----------------------------------
T00 ERR ... 2026-3-27 6:18:6- Davidson ran for 0.015086996secs.
T00 ERR ... 2026-3-27 6:18:6-----------------------------------
T00 ERR ... 2026-3-27 6:18:6 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838562220786 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9776 <K_d> = -8.3599
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5302 dy = -0.4090 dz = +0.3396 |d|^2 = +0.5637 f = +0.1911
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.899931566174 eV lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0287 <K_d> = -8.4227
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1896 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6513 f = +0.2218
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966219566060 eV lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5770
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3190 dz = +0.6420 |d|^2 = +0.9014 f = +0.3084
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551152737709 eV lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3387 <K_d> = -8.5038
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0702 dz = +0.0443 |d|^2 = +0.0359 f = +0.0128
T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601154353879 eV lamdba = +84.92 nm <FT> = +22.7822 <K_x> = +0.3232 <K_d> = -8.5043
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0460 dy = +0.1295 dz = +0.2160 |d|^2 = +0.0655 f = +0.0234
T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637497867537 eV lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1206 dy = -0.0279 dz = +0.0821 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990775118009 eV lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0878 dz = -0.0595 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014777254416 eV lamdba = +82.59 nm <FT> = +22.9068 <K_x> = +0.6671 <K_d> = -8.5591
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0179 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999018570009 eV lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1886 <K_d> = -9.3578
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8941 dy = +0.8747 dz = -0.5874 |d|^2 = +1.9095 f = +0.7484
T00 ERR ... HOMO-2 -> LUMO+1 : 60.4%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031824027013 eV lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4416 dy = +1.0818 dz = +0.8255 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:6 BSE calculation took 0.031877094 seconds.
T00 ERR ... 2026-3-27 6:18:6 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:6 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:18:6 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:7 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:18:7 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:18:7 CG: #iterations: 1, estimated error: 4.8236044664e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.000813911731
T00 ERR ... Total energy [hrt]= 0.001724177185
T00 ERR ... 2026-3-27 6:18:7 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:18:7 Writing checkpoint to checkpoint_iter_9.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=3.132626752e-06 RMS Dmat=0.000143752678 MaxDmat=0.000827493625
T00 ERR ... 2026-3-27 6:18:7 Region:polarregion 1 is converged deltaE=1.455634507e-06
T00 ERR ... 2026-3-27 6:18:7 --Total Energy all regions -39.72067732
T00 ERR ... 2026-3-27 6:18:7 --Inter Region SCF Iteration 10 of 50
T00 ERR ... 2026-3-27 6:18:7 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:18:7 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:18:7 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:18:7 Using 2 threads
T00 ERR ... 2026-3-27 6:18:7 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:18:7 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:18:7 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:18:7 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:18:7 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:18:7 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:18:7 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:18:7 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:18:7 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:18:7 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:18:7 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0014 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0014 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0004 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0002 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0006
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0023 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0020 +0.0028 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0040 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0003 -0.0004
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0008
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:18:7 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:18:7 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:18:7 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:18:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:7 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:18:7 Calculating atom density for C
T00 ERR ... 2026-3-27 6:18:8 Calculating atom density for H
T00 ERR ... 2026-3-27 6:18:8 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:8 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:18:8 Total Energy -40.1608993231
T00 ERR ... 2026-3-27 6:18:8 DIIs error 0.212587811385
T00 ERR ... 2026-3-27 6:18:8 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:8 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:18:8 Total Energy -40.1902789258
T00 ERR ... 2026-3-27 6:18:8 DIIs error 0.126245496826
T00 ERR ... 2026-3-27 6:18:8 Delta Etot -0.0293796026267
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:8 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:18:8 Total Energy -40.2038199741
T00 ERR ... 2026-3-27 6:18:8 DIIs error 0.0787234340765
T00 ERR ... 2026-3-27 6:18:8 Delta Etot -0.0135410483637
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:8 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:18:8 Total Energy -40.2291479575
T00 ERR ... 2026-3-27 6:18:8 DIIs error 0.0267008518815
T00 ERR ... 2026-3-27 6:18:8 Delta Etot -0.0253279833481
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:8 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:18:8 Total Energy -40.2290628862
T00 ERR ... 2026-3-27 6:18:8 DIIs error 0.0279575261584
T00 ERR ... 2026-3-27 6:18:8 Delta Etot 8.50712415996e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:8 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:18:8 Total Energy -40.2309574838
T00 ERR ... 2026-3-27 6:18:8 DIIs error 0.000278302173753
T00 ERR ... 2026-3-27 6:18:8 Delta Etot -0.00189459754871
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:8 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:18:8 Total Energy -40.2309576827
T00 ERR ... 2026-3-27 6:18:8 DIIs error 1.63919842785e-05
T00 ERR ... 2026-3-27 6:18:8 Delta Etot -1.98917824434e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:8 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:18:8 Total Energy -40.2309576828
T00 ERR ... 2026-3-27 6:18:8 DIIs error 8.59877446868e-06
T00 ERR ... 2026-3-27 6:18:8 Delta Etot -9.12763198357e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:8 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:18:8 Total Energy -40.230957683
T00 ERR ... 2026-3-27 6:18:8 DIIs error 3.0277865815e-06
T00 ERR ... 2026-3-27 6:18:8 Delta Etot -2.30194530104e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:8 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:18:8 Total Energy -40.2309576831
T00 ERR ... 2026-3-27 6:18:8 DIIs error 7.44992728786e-07
T00 ERR ... 2026-3-27 6:18:8 Delta Etot -3.39284156325e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:8 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:18:8 Total Energy -40.2309576831
T00 ERR ... 2026-3-27 6:18:8 DIIs error 1.19614782055e-08
T00 ERR ... 2026-3-27 6:18:8 Delta Etot -2.03215222427e-12
T00 ERR ... 2026-3-27 6:18:8 Total Energy has converged to -2.03215222e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19614782e-08
T00 ERR ... 2026-3-27 6:18:8 Final Single Point Energy -40.2309576831 Ha
T00 ERR ... 2026-3-27 6:18:8 Final Local Exc contribution -5.18429663488 Ha
T00 ERR ... 2026-3-27 6:18:8 Final Non Local Ex contribution -1.63926629046 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479485028
T00 ERR ... 1 2 -0.7122266680
T00 ERR ... 2 2 -0.4030283414
T00 ERR ... 3 2 -0.4013501979
T00 ERR ... 4 2 -0.3991084138
T00 ERR ... 5 0 +0.1607308645
T00 ERR ... 6 0 +0.2030124419
T00 ERR ... 7 0 +0.2081598436
T00 ERR ... 8 0 +0.2102898928
T00 ERR ... 9 0 +0.7241154329
T00 ERR ... 10 0 +0.7253273580
T00 ERR ... 11 0 +0.7278605254
T00 ERR ... 12 0 +1.0556243765
T00 ERR ... 13 0 +1.0854003987
T00 ERR ... 14 0 +1.0904250955
T00 ERR ... 15 0 +1.0921195818
T00 ERR ... 16 0 +1.7121080043
T00 ERR ... 2026-3-27 6:18:8 Electric Dipole is[e*bohr]:
dx=0.0193883945904
dy=0.0353590151611
dz=-0.0143002867573
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:18:8 DFT calculation took 1.638044681 seconds.
T00 ERR ... 2026-3-27 6:18:8 RPA level range [0:16]
T00 ERR ... 2026-3-27 6:18:8 GW level range [0:16]
T00 ERR ... 2026-3-27 6:18:8 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-3-27 6:18:8 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2026-3-27 6:18:8 Using 2 threads
T00 ERR ... 2026-3-27 6:18:8 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-3-27 6:18:8 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-3-27 6:18:8 DFT data was created by xtp
T00 ERR ... 2026-3-27 6:18:8 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-3-27 6:18:8 Filled DFT Basis of size 17
T00 ERR ... 2026-3-27 6:18:8 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-3-27 6:18:8 Filled Auxbasis of size 104
T00 ERR ... 2026-3-27 6:18:8 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:8 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:9 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:9 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-3-27 6:18:9 Calculated exchange-correlation expectation values
T00 ERR ... 2026-3-27 6:18:9 Calculated Hartree exchange contribution
T00 ERR ... 2026-3-27 6:18:9 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215514 Hartree
T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5015
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-3-27 6:18:9 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-3-27 6:18:9 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550784
T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824557
T00 ERR ... Level = 2 PQP = -0.503318 DQP = -0.503595
T00 ERR ... Level = 3 PQP = -0.501549 DQP = -0.501756
T00 ERR ... HOMO = 4 PQP = -0.499250 DQP = -0.499441
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267905
T00 ERR ... Level = 6 PQP = +0.330782 DQP = +0.328894
T00 ERR ... Level = 7 PQP = +0.335773 DQP = +0.334344
T00 ERR ... Level = 8 PQP = +0.337931 DQP = +0.336526
T00 ERR ... Level = 9 PQP = +0.870623 DQP = +0.868943
T00 ERR ... Level = 10 PQP = +0.871775 DQP = +0.869913
T00 ERR ... Level = 11 PQP = +0.873965 DQP = +0.871690
T00 ERR ... Level = 12 PQP = +1.294581 DQP = +1.183170
T00 ERR ... Level = 13 PQP = +1.180298 DQP = +1.189613
T00 ERR ... Level = 14 PQP = +1.185717 DQP = +1.191519
T00 ERR ... Level = 15 PQP = +1.187307 DQP = +1.289811
T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619
T00 ERR ... 2026-3-27 6:18:9 Diagonalized QP Hamiltonian
T00 ERR ... 2026-3-27 6:18:9 GW calculation took 0.110569793 seconds.
T00 ERR ... 2026-3-27 6:18:9 Setup Full triplet hamiltonian
T00 ERR ... 2026-3-27 6:18:9 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:9 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:9 DPR Correction
T00 ERR ... 2026-3-27 6:18:9 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:9 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:9 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-3-27 6:18:9 1 55 8.78e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:9 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-3-27 6:18:9 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:9 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:9-----------------------------------
T00 ERR ... 2026-3-27 6:18:9- Davidson ran for 0.014075219secs.
T00 ERR ... 2026-3-27 6:18:9-----------------------------------
T00 ERR ... 2026-3-27 6:18:9 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590332361121 eV lamdba = +106.99 nm <FT> = +22.7895 <K_d> = -11.1991
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768416728767 eV lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.827118286266 eV lamdba = +104.84 nm <FT> = +22.4839 <K_d> = -10.6567
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875165473729 eV lamdba = +104.42 nm <FT> = +22.4499 <K_d> = -10.5747
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.656603357938 eV lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5904
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750221865475 eV lamdba = +90.18 nm <FT> = +22.2953 <K_d> = -8.5451
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.943326583476 eV lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129618687519 eV lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226392507712 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374723947689 eV lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:9 Setup Full singlet hamiltonian
T00 ERR ... 2026-3-27 6:18:9 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:9 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:9 DPR Correction
T00 ERR ... 2026-3-27 6:18:9 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:9 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:9 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-3-27 6:18:9 1 55 4.92e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:9 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-3-27 6:18:9 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:9 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:9-----------------------------------
T00 ERR ... 2026-3-27 6:18:9- Davidson ran for 0.016157352secs.
T00 ERR ... 2026-3-27 6:18:9-----------------------------------
T00 ERR ... 2026-3-27 6:18:9 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838533229690 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4088 dz = -0.3396 |d|^2 = +0.5637 f = +0.1911
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.899897247598 eV lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1894 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6512 f = +0.2218
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966242825987 eV lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5771
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3192 dz = -0.6420 |d|^2 = +0.9015 f = +0.3085
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551130381071 eV lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3388 <K_d> = -8.5038
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128
T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601151868744 eV lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2161 |d|^2 = +0.0656 f = +0.0235
T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637523074125 eV lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1206 dy = -0.0281 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990790509320 eV lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7065 <K_d> = -8.5701
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0594 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014801922104 eV lamdba = +82.59 nm <FT> = +22.9068 <K_x> = +0.6670 <K_d> = -8.5591
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0178 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999012322672 eV lamdba = +77.50 nm <FT> = +23.1682 <K_x> = +2.1886 <K_d> = -9.3578
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8940 dy = +0.8746 dz = -0.5876 |d|^2 = +1.9094 f = +0.7484
T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031827754474 eV lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4420 dy = -1.0820 dz = -0.8250 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:9 BSE calculation took 0.032915309 seconds.
T00 ERR ... 2026-3-27 6:18:9 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:9 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:18:9 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:9 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:18:9 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:18:9 CG: #iterations: 1, estimated error: 2.35869583581e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008146233911
T00 ERR ... Total energy [hrt]= 0.001724888845
T00 ERR ... 2026-3-27 6:18:9 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:18:9 Writing checkpoint to checkpoint_iter_10.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=5.379244072e-07 RMS Dmat=6.762381525e-05 MaxDmat=0.0003886860273
T00 ERR ... 2026-3-27 6:18:9 Region:polarregion 1 is converged deltaE=7.116601276e-07
T00 ERR ... 2026-3-27 6:18:9 --Total Energy all regions -39.72067607
T00 ERR ... 2026-3-27 6:18:9 --Inter Region SCF Iteration 11 of 50
T00 ERR ... 2026-3-27 6:18:9 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:18:9 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:18:9 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:18:9 Using 2 threads
T00 ERR ... 2026-3-27 6:18:9 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:18:9 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:18:9 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:18:9 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:18:9 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:18:9 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:18:9 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:18:9 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:18:9 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:18:9 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:18:9 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0014 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0014 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0004 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0002 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0006
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0023 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0020 +0.0028 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0040 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0003 -0.0004
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0008
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:18:9 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:18:9 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:18:9 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:18:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:9 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:18:9 Calculating atom density for C
T00 ERR ... 2026-3-27 6:18:10 Calculating atom density for H
T00 ERR ... 2026-3-27 6:18:10 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:10 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:18:10 Total Energy -40.1608977217
T00 ERR ... 2026-3-27 6:18:10 DIIs error 0.212587810383
T00 ERR ... 2026-3-27 6:18:10 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:10 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:18:10 Total Energy -40.1902773239
T00 ERR ... 2026-3-27 6:18:10 DIIs error 0.126245496779
T00 ERR ... 2026-3-27 6:18:10 Delta Etot -0.0293796022401
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:10 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:18:10 Total Energy -40.2038183722
T00 ERR ... 2026-3-27 6:18:10 DIIs error 0.0787234341921
T00 ERR ... 2026-3-27 6:18:10 Delta Etot -0.0135410482998
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:10 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:18:10 Total Energy -40.2291463554
T00 ERR ... 2026-3-27 6:18:10 DIIs error 0.0267008292342
T00 ERR ... 2026-3-27 6:18:10 Delta Etot -0.0253279831716
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:10 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:18:10 Total Energy -40.2290612842
T00 ERR ... 2026-3-27 6:18:10 DIIs error 0.0279575036592
T00 ERR ... 2026-3-27 6:18:10 Delta Etot 8.50711813669e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:10 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:18:10 Total Energy -40.2309558817
T00 ERR ... 2026-3-27 6:18:10 DIIs error 0.000278301855436
T00 ERR ... 2026-3-27 6:18:10 Delta Etot -0.00189459748923
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:10 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:18:10 Total Energy -40.2309560806
T00 ERR ... 2026-3-27 6:18:10 DIIs error 1.6391719487e-05
T00 ERR ... 2026-3-27 6:18:10 Delta Etot -1.98917575744e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:10 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:18:10 Total Energy -40.2309560807
T00 ERR ... 2026-3-27 6:18:10 DIIs error 8.5988012016e-06
T00 ERR ... 2026-3-27 6:18:10 Delta Etot -9.12834252631e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:10 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:18:11 Total Energy -40.2309560809
T00 ERR ... 2026-3-27 6:18:11 DIIs error 3.02840874346e-06
T00 ERR ... 2026-3-27 6:18:11 Delta Etot -2.30144792113e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:11 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:18:11 Total Energy -40.230956081
T00 ERR ... 2026-3-27 6:18:11 DIIs error 7.45010558452e-07
T00 ERR ... 2026-3-27 6:18:11 Delta Etot -3.39142047778e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:11 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:18:11 Total Energy -40.230956081
T00 ERR ... 2026-3-27 6:18:11 DIIs error 1.19615882462e-08
T00 ERR ... 2026-3-27 6:18:11 Delta Etot -2.11031192521e-12
T00 ERR ... 2026-3-27 6:18:11 Total Energy has converged to -2.11031193e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19615882e-08
T00 ERR ... 2026-3-27 6:18:11 Final Single Point Energy -40.230956081 Ha
T00 ERR ... 2026-3-27 6:18:11 Final Local Exc contribution -5.18429663143 Ha
T00 ERR ... 2026-3-27 6:18:11 Final Non Local Ex contribution -1.6392662893 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479483426
T00 ERR ... 1 2 -0.7122265127
T00 ERR ... 2 2 -0.4030285494
T00 ERR ... 3 2 -0.4013497767
T00 ERR ... 4 2 -0.3991081506
T00 ERR ... 5 0 +0.1607308275
T00 ERR ... 6 0 +0.2030118588
T00 ERR ... 7 0 +0.2081609569
T00 ERR ... 8 0 +0.2102901102
T00 ERR ... 9 0 +0.7241156151
T00 ERR ... 10 0 +0.7253274070
T00 ERR ... 11 0 +0.7278607588
T00 ERR ... 12 0 +1.0556243614
T00 ERR ... 13 0 +1.0853999607
T00 ERR ... 14 0 +1.0904261965
T00 ERR ... 15 0 +1.0921196169
T00 ERR ... 16 0 +1.7121081756
T00 ERR ... 2026-3-27 6:18:11 Electric Dipole is[e*bohr]:
dx=0.0194030177421
dy=0.0353606318078
dz=-0.0143021906953
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:18:11 DFT calculation took 1.631314067 seconds.
T00 ERR ... 2026-3-27 6:18:11 RPA level range [0:16]
T00 ERR ... 2026-3-27 6:18:11 GW level range [0:16]
T00 ERR ... 2026-3-27 6:18:11 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-3-27 6:18:11 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2026-3-27 6:18:11 Using 2 threads
T00 ERR ... 2026-3-27 6:18:11 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-3-27 6:18:11 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-3-27 6:18:11 DFT data was created by xtp
T00 ERR ... 2026-3-27 6:18:11 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-3-27 6:18:11 Filled DFT Basis of size 17
T00 ERR ... 2026-3-27 6:18:11 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-3-27 6:18:11 Filled Auxbasis of size 104
T00 ERR ... 2026-3-27 6:18:11 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:11 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:11 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-3-27 6:18:11 Calculated exchange-correlation expectation values
T00 ERR ... 2026-3-27 6:18:11 Calculated Hartree exchange contribution
T00 ERR ... 2026-3-27 6:18:11 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215514 Hartree
T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4013 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5015
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4992
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-3-27 6:18:11 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-3-27 6:18:11 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550784
T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556
T00 ERR ... Level = 2 PQP = -0.503319 DQP = -0.503595
T00 ERR ... Level = 3 PQP = -0.501549 DQP = -0.501755
T00 ERR ... HOMO = 4 PQP = -0.499250 DQP = -0.499441
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267905
T00 ERR ... Level = 6 PQP = +0.330781 DQP = +0.328895
T00 ERR ... Level = 7 PQP = +0.335774 DQP = +0.334345
T00 ERR ... Level = 8 PQP = +0.337931 DQP = +0.336527
T00 ERR ... Level = 9 PQP = +0.870624 DQP = +0.868943
T00 ERR ... Level = 10 PQP = +0.871775 DQP = +0.869913
T00 ERR ... Level = 11 PQP = +0.873965 DQP = +0.871690
T00 ERR ... Level = 12 PQP = +1.294580 DQP = +1.183178
T00 ERR ... Level = 13 PQP = +1.180307 DQP = +1.189614
T00 ERR ... Level = 14 PQP = +1.185717 DQP = +1.191521
T00 ERR ... Level = 15 PQP = +1.187308 DQP = +1.289810
T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619
T00 ERR ... 2026-3-27 6:18:11 Diagonalized QP Hamiltonian
T00 ERR ... 2026-3-27 6:18:11 GW calculation took 0.112220942 seconds.
T00 ERR ... 2026-3-27 6:18:11 Setup Full triplet hamiltonian
T00 ERR ... 2026-3-27 6:18:11 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:11 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:11 DPR Correction
T00 ERR ... 2026-3-27 6:18:11 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:11 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:11 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-3-27 6:18:11 1 55 8.78e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:11 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-3-27 6:18:11 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:11 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:11-----------------------------------
T00 ERR ... 2026-3-27 6:18:11- Davidson ran for 0.014575557secs.
T00 ERR ... 2026-3-27 6:18:11-----------------------------------
T00 ERR ... 2026-3-27 6:18:11 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590299292095 eV lamdba = +106.99 nm <FT> = +22.7894 <K_d> = -11.1991
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768428362736 eV lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1822
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.827153832679 eV lamdba = +104.84 nm <FT> = +22.4841 <K_d> = -10.6569
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875156865509 eV lamdba = +104.42 nm <FT> = +22.4497 <K_d> = -10.5746
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.656576841391 eV lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5904
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750183301182 eV lamdba = +90.18 nm <FT> = +22.2953 <K_d> = -8.5451
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.943359359248 eV lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129608294094 eV lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226403723241 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374748926255 eV lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:11 Setup Full singlet hamiltonian
T00 ERR ... 2026-3-27 6:18:11 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:11 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:11 DPR Correction
T00 ERR ... 2026-3-27 6:18:11 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:11 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:11 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-3-27 6:18:11 1 55 4.92e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:11 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-3-27 6:18:11 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:11 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:11-----------------------------------
T00 ERR ... 2026-3-27 6:18:11- Davidson ran for 0.015322627secs.
T00 ERR ... 2026-3-27 6:18:11-----------------------------------
T00 ERR ... 2026-3-27 6:18:11 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838519064048 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5636 f = +0.1911
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.899880524769 eV lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1893 dy = -0.6257 dz = -0.4730 |d|^2 = +0.6512 f = +0.2217
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966254162763 eV lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1861 <K_d> = -8.5771
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6420 |d|^2 = +0.9016 f = +0.3085
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551120161936 eV lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601151117337 eV lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0656 f = +0.0235
T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637535161594 eV lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990798063802 eV lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7065 <K_d> = -8.5701
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014813907958 eV lamdba = +82.59 nm <FT> = +22.9068 <K_x> = +0.6670 <K_d> = -8.5590
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0178 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999009344137 eV lamdba = +77.50 nm <FT> = +23.1682 <K_x> = +2.1885 <K_d> = -9.3577
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8746 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484
T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031829611146 eV lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4421 dy = -1.0821 dz = -0.8248 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:11 BSE calculation took 0.032595359 seconds.
T00 ERR ... 2026-3-27 6:18:11 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:11 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:18:11 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:11 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:18:11 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:18:11 CG: #iterations: 1, estimated error: 1.15831874016e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008149630651
T00 ERR ... Total energy [hrt]= 0.001725228519
T00 ERR ... 2026-3-27 6:18:11 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:18:11 Writing checkpoint to checkpoint_iter_11.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=1.081505467e-06 RMS Dmat=3.275178531e-05 MaxDmat=0.000188489777
T00 ERR ... 2026-3-27 6:18:11 Region:polarregion 1 is converged deltaE=3.396740208e-07
T00 ERR ... 2026-3-27 6:18:11 --Total Energy all regions -39.72067465
T00 ERR ... 2026-3-27 6:18:11 --Inter Region SCF Iteration 12 of 50
T00 ERR ... 2026-3-27 6:18:11 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:18:11 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:18:11 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:18:11 Using 2 threads
T00 ERR ... 2026-3-27 6:18:11 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:18:11 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:18:11 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:18:11 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:18:11 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:18:11 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:18:11 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:18:11 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:18:11 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:18:11 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:18:11 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0014 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0014 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0004 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0002 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0006
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0023 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0020 +0.0028 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0040 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0003 -0.0004
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0008
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:18:11 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:18:11 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:18:11 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:18:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:11 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:18:11 Calculating atom density for C
T00 ERR ... 2026-3-27 6:18:12 Calculating atom density for H
T00 ERR ... 2026-3-27 6:18:12 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:12 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:18:12 Total Energy -40.160896868
T00 ERR ... 2026-3-27 6:18:12 DIIs error 0.212587809923
T00 ERR ... 2026-3-27 6:18:12 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:12 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:18:12 Total Energy -40.19027647
T00 ERR ... 2026-3-27 6:18:12 DIIs error 0.126245496763
T00 ERR ... 2026-3-27 6:18:12 Delta Etot -0.0293796020685
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:12 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:18:12 Total Energy -40.2038175183
T00 ERR ... 2026-3-27 6:18:12 DIIs error 0.0787234342494
T00 ERR ... 2026-3-27 6:18:12 Delta Etot -0.0135410482753
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:12 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:18:12 Total Energy -40.2291455014
T00 ERR ... 2026-3-27 6:18:12 DIIs error 0.0267008185124
T00 ERR ... 2026-3-27 6:18:12 Delta Etot -0.0253279830981
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:12 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:18:12 Total Energy -40.2290604303
T00 ERR ... 2026-3-27 6:18:12 DIIs error 0.0279574930037
T00 ERR ... 2026-3-27 6:18:12 Delta Etot 8.50711524549e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:12 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:18:13 Total Energy -40.2309550277
T00 ERR ... 2026-3-27 6:18:13 DIIs error 0.000278301702751
T00 ERR ... 2026-3-27 6:18:13 Delta Etot -0.00189459746166
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:13 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:18:13 Total Energy -40.2309552266
T00 ERR ... 2026-3-27 6:18:13 DIIs error 1.63915933158e-05
T00 ERR ... 2026-3-27 6:18:13 Delta Etot -1.98917440741e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:13 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:18:13 Total Energy -40.2309552267
T00 ERR ... 2026-3-27 6:18:13 DIIs error 8.59881390383e-06
T00 ERR ... 2026-3-27 6:18:13 Delta Etot -9.12478981263e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:13 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:18:13 Total Energy -40.230955227
T00 ERR ... 2026-3-27 6:18:13 DIIs error 3.02870493513e-06
T00 ERR ... 2026-3-27 6:18:13 Delta Etot -2.3025847895e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:13 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:18:13 Total Energy -40.230955227
T00 ERR ... 2026-3-27 6:18:13 DIIs error 7.45019047931e-07
T00 ERR ... 2026-3-27 6:18:13 Delta Etot -3.3878677641e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:13 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:18:13 Total Energy -40.230955227
T00 ERR ... 2026-3-27 6:18:13 DIIs error 1.19615741999e-08
T00 ERR ... 2026-3-27 6:18:13 Delta Etot -2.0605739337e-12
T00 ERR ... 2026-3-27 6:18:13 Total Energy has converged to -2.06057393e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19615742e-08
T00 ERR ... 2026-3-27 6:18:13 Final Single Point Energy -40.230955227 Ha
T00 ERR ... 2026-3-27 6:18:13 Final Local Exc contribution -5.18429662981 Ha
T00 ERR ... 2026-3-27 6:18:13 Final Non Local Ex contribution -1.63926628876 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479482571
T00 ERR ... 1 2 -0.7122264295
T00 ERR ... 2 2 -0.4030286398
T00 ERR ... 3 2 -0.4013495667
T00 ERR ... 4 2 -0.3991080158
T00 ERR ... 5 0 +0.1607308188
T00 ERR ... 6 0 +0.2030115897
T00 ERR ... 7 0 +0.2081614963
T00 ERR ... 8 0 +0.2102902239
T00 ERR ... 9 0 +0.7241157114
T00 ERR ... 10 0 +0.7253274402
T00 ERR ... 11 0 +0.7278608779
T00 ERR ... 12 0 +1.0556243631
T00 ERR ... 13 0 +1.0853997608
T00 ERR ... 14 0 +1.0904267299
T00 ERR ... 15 0 +1.0921196438
T00 ERR ... 16 0 +1.7121082664
T00 ERR ... 2026-3-27 6:18:13 Electric Dipole is[e*bohr]:
dx=0.0194099700296
dy=0.0353614011002
dz=-0.014303115345
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:18:13 DFT calculation took 1.636429305 seconds.
T00 ERR ... 2026-3-27 6:18:13 RPA level range [0:16]
T00 ERR ... 2026-3-27 6:18:13 GW level range [0:16]
T00 ERR ... 2026-3-27 6:18:13 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-3-27 6:18:13 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2026-3-27 6:18:13 Using 2 threads
T00 ERR ... 2026-3-27 6:18:13 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-3-27 6:18:13 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-3-27 6:18:13 DFT data was created by xtp
T00 ERR ... 2026-3-27 6:18:13 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-3-27 6:18:13 Filled DFT Basis of size 17
T00 ERR ... 2026-3-27 6:18:13 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-3-27 6:18:13 Filled Auxbasis of size 104
T00 ERR ... 2026-3-27 6:18:13 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:13 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:13 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-3-27 6:18:13 Calculated exchange-correlation expectation values
T00 ERR ... 2026-3-27 6:18:13 Calculated Hartree exchange contribution
T00 ERR ... 2026-3-27 6:18:13 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215514 Hartree
T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4013 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5015
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4992
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-3-27 6:18:13 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-3-27 6:18:13 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783
T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556
T00 ERR ... Level = 2 PQP = -0.503319 DQP = -0.503595
T00 ERR ... Level = 3 PQP = -0.501548 DQP = -0.501755
T00 ERR ... HOMO = 4 PQP = -0.499250 DQP = -0.499441
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267906
T00 ERR ... Level = 6 PQP = +0.330781 DQP = +0.328894
T00 ERR ... Level = 7 PQP = +0.335775 DQP = +0.334345
T00 ERR ... Level = 8 PQP = +0.337931 DQP = +0.336525
T00 ERR ... Level = 9 PQP = +0.870624 DQP = +0.868943
T00 ERR ... Level = 10 PQP = +0.871775 DQP = +0.869913
T00 ERR ... Level = 11 PQP = +0.873965 DQP = +0.871690
T00 ERR ... Level = 12 PQP = +1.294587 DQP = +1.183177
T00 ERR ... Level = 13 PQP = +1.180306 DQP = +1.189614
T00 ERR ... Level = 14 PQP = +1.185718 DQP = +1.191513
T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289816
T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619
T00 ERR ... 2026-3-27 6:18:13 Diagonalized QP Hamiltonian
T00 ERR ... 2026-3-27 6:18:13 GW calculation took 0.114903991 seconds.
T00 ERR ... 2026-3-27 6:18:13 Setup Full triplet hamiltonian
T00 ERR ... 2026-3-27 6:18:13 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:13 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:13 DPR Correction
T00 ERR ... 2026-3-27 6:18:13 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:13 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:13 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-3-27 6:18:13 1 55 8.78e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:13 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-3-27 6:18:13 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:13 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:13-----------------------------------
T00 ERR ... 2026-3-27 6:18:13- Davidson ran for 0.013782914secs.
T00 ERR ... 2026-3-27 6:18:13-----------------------------------
T00 ERR ... 2026-3-27 6:18:13 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590283134204 eV lamdba = +106.99 nm <FT> = +22.7893 <K_d> = -11.1990
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768433545386 eV lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1822
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.827170593551 eV lamdba = +104.84 nm <FT> = +22.4842 <K_d> = -10.6570
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875151509993 eV lamdba = +104.42 nm <FT> = +22.4497 <K_d> = -10.5745
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.656563454251 eV lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5904
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750164323535 eV lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.943374406799 eV lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129602769567 eV lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226408538693 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374760667066 eV lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:13 Setup Full singlet hamiltonian
T00 ERR ... 2026-3-27 6:18:13 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:13 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:13 DPR Correction
T00 ERR ... 2026-3-27 6:18:13 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:13 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:13 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-3-27 6:18:13 1 55 4.92e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:13 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-3-27 6:18:13 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:13 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:13-----------------------------------
T00 ERR ... 2026-3-27 6:18:13- Davidson ran for 0.015249373secs.
T00 ERR ... 2026-3-27 6:18:13-----------------------------------
T00 ERR ... 2026-3-27 6:18:13 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838512281051 eV lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5636 f = +0.1911
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.899872561238 eV lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1893 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966259562641 eV lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1861 <K_d> = -8.5772
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6420 |d|^2 = +0.9016 f = +0.3085
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551114742794 eV lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1705 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601150416956 eV lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235
T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637540451125 eV lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0282 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990801422755 eV lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7065 <K_d> = -8.5701
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014819025739 eV lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999007921156 eV lamdba = +77.50 nm <FT> = +23.1682 <K_x> = +2.1885 <K_d> = -9.3577
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8746 dz = +0.5877 |d|^2 = +1.9093 f = +0.7484
T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031830469668 eV lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4422 dy = -1.0821 dz = -0.8247 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:13 BSE calculation took 0.032003285 seconds.
T00 ERR ... 2026-3-27 6:18:13 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:13 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:18:13 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:13 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:18:13 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:18:13 CG: #iterations: 0, estimated error: 2.60316754084e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008151040028
T00 ERR ... Total energy [hrt]= 0.001725369457
T00 ERR ... 2026-3-27 6:18:13 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:18:13 Writing checkpoint to checkpoint_iter_12.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=6.047236951e-07 RMS Dmat=1.564354164e-05 MaxDmat=9.006860348e-05
T00 ERR ... 2026-3-27 6:18:13 Region:polarregion 1 is converged deltaE=1.409376805e-07
T00 ERR ... 2026-3-27 6:18:13 --Total Energy all regions -39.72067391
T00 ERR ... 2026-3-27 6:18:13 --Inter Region SCF Iteration 13 of 50
T00 ERR ... 2026-3-27 6:18:13 Evaluating qmregion 0
T00 ERR ... 2026-3-27 6:18:13 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-3-27 6:18:13 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-3-27 6:18:13 Using 2 threads
T00 ERR ... 2026-3-27 6:18:13 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-3-27 6:18:13 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-3-27 6:18:13 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-3-27 6:18:13 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-3-27 6:18:13 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-3-27 6:18:13 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-3-27 6:18:13 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-3-27 6:18:13 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-3-27 6:18:13 Constructed independent particle hamiltonian
T00 ERR ... 2026-3-27 6:18:13 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-3-27 6:18:13 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0014 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0014 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0004 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0002 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0006
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0023 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0020 +0.0028 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0040 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0003 -0.0004
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0008
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-3-27 6:18:14 Filled DFT external multipole potential matrix
T00 ERR ... 2026-3-27 6:18:14 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-3-27 6:18:14 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-3-27 6:18:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:14 Setup Initial Guess using: atom
T00 ERR ... 2026-3-27 6:18:14 Calculating atom density for C
T00 ERR ... 2026-3-27 6:18:14 Calculating atom density for H
T00 ERR ... 2026-3-27 6:18:14 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:14 Iteration 1 of 100
T00 ERR ... 2026-3-27 6:18:14 Total Energy -40.160895938
T00 ERR ... 2026-3-27 6:18:14 DIIs error 0.212587809992
T00 ERR ... 2026-3-27 6:18:14 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:14 Iteration 2 of 100
T00 ERR ... 2026-3-27 6:18:14 Total Energy -40.1902755402
T00 ERR ... 2026-3-27 6:18:14 DIIs error 0.126245496869
T00 ERR ... 2026-3-27 6:18:14 Delta Etot -0.0293796022078
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:14 Iteration 3 of 100
T00 ERR ... 2026-3-27 6:18:15 Total Energy -40.2038165886
T00 ERR ... 2026-3-27 6:18:15 DIIs error 0.0787234343008
T00 ERR ... 2026-3-27 6:18:15 Delta Etot -0.0135410483669
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:15 Iteration 4 of 100
T00 ERR ... 2026-3-27 6:18:15 Total Energy -40.2291445718
T00 ERR ... 2026-3-27 6:18:15 DIIs error 0.0267008139412
T00 ERR ... 2026-3-27 6:18:15 Delta Etot -0.0253279832379
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:15 Iteration 5 of 100
T00 ERR ... 2026-3-27 6:18:15 Total Energy -40.2290595007
T00 ERR ... 2026-3-27 6:18:15 DIIs error 0.0279574884297
T00 ERR ... 2026-3-27 6:18:15 Delta Etot 8.50711328013e-05
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:15 Iteration 6 of 100
T00 ERR ... 2026-3-27 6:18:15 Total Energy -40.2309540981
T00 ERR ... 2026-3-27 6:18:15 DIIs error 0.000278301609881
T00 ERR ... 2026-3-27 6:18:15 Delta Etot -0.0018945974612
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:15 Iteration 7 of 100
T00 ERR ... 2026-3-27 6:18:15 Total Energy -40.2309542971
T00 ERR ... 2026-3-27 6:18:15 DIIs error 1.63915394303e-05
T00 ERR ... 2026-3-27 6:18:15 Delta Etot -1.98917263106e-07
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:15 Iteration 8 of 100
T00 ERR ... 2026-3-27 6:18:15 Total Energy -40.2309542971
T00 ERR ... 2026-3-27 6:18:15 DIIs error 8.59881928121e-06
T00 ERR ... 2026-3-27 6:18:15 Delta Etot -9.13047415452e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:15 Iteration 9 of 100
T00 ERR ... 2026-3-27 6:18:15 Total Energy -40.2309542974
T00 ERR ... 2026-3-27 6:18:15 DIIs error 3.02883172351e-06
T00 ERR ... 2026-3-27 6:18:15 Delta Etot -2.30130581258e-10
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:15 Iteration 10 of 100
T00 ERR ... 2026-3-27 6:18:15 Total Energy -40.2309542974
T00 ERR ... 2026-3-27 6:18:15 DIIs error 7.4502267221e-07
T00 ERR ... 2026-3-27 6:18:15 Delta Etot -3.40207861882e-11
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:15 Iteration 11 of 100
T00 ERR ... 2026-3-27 6:18:15 Total Energy -40.2309542974
T00 ERR ... 2026-3-27 6:18:15 DIIs error 1.19615443674e-08
T00 ERR ... 2026-3-27 6:18:15 Delta Etot -1.91135995919e-12
T00 ERR ... 2026-3-27 6:18:15 Total Energy has converged to -1.91135996e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19615444e-08
T00 ERR ... 2026-3-27 6:18:15 Final Single Point Energy -40.2309542974 Ha
T00 ERR ... 2026-3-27 6:18:15 Final Local Exc contribution -5.18429662951 Ha
T00 ERR ... 2026-3-27 6:18:15 Final Non Local Ex contribution -1.63926628863 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479481629
T00 ERR ... 1 2 -0.7122263369
T00 ERR ... 2 2 -0.4030286196
T00 ERR ... 3 2 -0.4013494188
T00 ERR ... 4 2 -0.3991079033
T00 ERR ... 5 0 +0.1607308745
T00 ERR ... 6 0 +0.2030115347
T00 ERR ... 7 0 +0.2081617894
T00 ERR ... 8 0 +0.2102903256
T00 ERR ... 9 0 +0.7241158068
T00 ERR ... 10 0 +0.7253275102
T00 ERR ... 11 0 +0.7278609876
T00 ERR ... 12 0 +1.0556244218
T00 ERR ... 13 0 +1.0853997347
T00 ERR ... 14 0 +1.0904270201
T00 ERR ... 15 0 +1.0921197081
T00 ERR ... 16 0 +1.7121083627
T00 ERR ... 2026-3-27 6:18:15 Electric Dipole is[e*bohr]:
dx=0.0194129836978
dy=0.035361694013
dz=-0.0143034944486
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-3-27 6:18:15 DFT calculation took 1.632814608 seconds.
T00 ERR ... 2026-3-27 6:18:15 RPA level range [0:16]
T00 ERR ... 2026-3-27 6:18:15 GW level range [0:16]
T00 ERR ... 2026-3-27 6:18:15 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-3-27 6:18:15 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2026-3-27 6:18:15 Using 2 threads
T00 ERR ... 2026-3-27 6:18:15 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-3-27 6:18:15 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-3-27 6:18:15 DFT data was created by xtp
T00 ERR ... 2026-3-27 6:18:15 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-3-27 6:18:15 Filled DFT Basis of size 17
T00 ERR ... 2026-3-27 6:18:15 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-3-27 6:18:15 Filled Auxbasis of size 104
T00 ERR ... 2026-3-27 6:18:15 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:15 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-3-27 6:18:15 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-3-27 6:18:15 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-3-27 6:18:15 Calculated exchange-correlation expectation values
T00 ERR ... 2026-3-27 6:18:15 Calculated Hartree exchange contribution
T00 ERR ... 2026-3-27 6:18:15 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215514 Hartree
T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4013 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5015
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4992
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-3-27 6:18:15 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-3-27 6:18:15 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783
T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556
T00 ERR ... Level = 2 PQP = -0.503319 DQP = -0.503595
T00 ERR ... Level = 3 PQP = -0.501548 DQP = -0.501755
T00 ERR ... HOMO = 4 PQP = -0.499250 DQP = -0.499441
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267906
T00 ERR ... Level = 6 PQP = +0.330781 DQP = +0.328894
T00 ERR ... Level = 7 PQP = +0.335775 DQP = +0.334346
T00 ERR ... Level = 8 PQP = +0.337931 DQP = +0.336525
T00 ERR ... Level = 9 PQP = +0.870624 DQP = +0.868943
T00 ERR ... Level = 10 PQP = +0.871775 DQP = +0.869913
T00 ERR ... Level = 11 PQP = +0.873965 DQP = +0.871690
T00 ERR ... Level = 12 PQP = +1.294587 DQP = +1.183176
T00 ERR ... Level = 13 PQP = +1.180305 DQP = +1.189614
T00 ERR ... Level = 14 PQP = +1.185718 DQP = +1.191513
T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289817
T00 ERR ... Level = 16 PQP = +1.933789 DQP = +1.947619
T00 ERR ... 2026-3-27 6:18:15 Diagonalized QP Hamiltonian
T00 ERR ... 2026-3-27 6:18:15 GW calculation took 0.108727233 seconds.
T00 ERR ... 2026-3-27 6:18:15 Setup Full triplet hamiltonian
T00 ERR ... 2026-3-27 6:18:15 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:15 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:15 DPR Correction
T00 ERR ... 2026-3-27 6:18:15 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:15 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:15 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-3-27 6:18:15 1 55 8.78e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:15 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-3-27 6:18:15 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:15 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:15-----------------------------------
T00 ERR ... 2026-3-27 6:18:15- Davidson ran for 0.013605402secs.
T00 ERR ... 2026-3-27 6:18:15-----------------------------------
T00 ERR ... 2026-3-27 6:18:15 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590276043364 eV lamdba = +106.99 nm <FT> = +22.7893 <K_d> = -11.1990
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768435869096 eV lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1822
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.827177966489 eV lamdba = +104.84 nm <FT> = +22.4842 <K_d> = -10.6570
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875149553899 eV lamdba = +104.42 nm <FT> = +22.4496 <K_d> = -10.5745
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.656558124510 eV lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5904
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750156334694 eV lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.943380909801 eV lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129600595128 eV lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226410829691 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374765804827 eV lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:15 Setup Full singlet hamiltonian
T00 ERR ... 2026-3-27 6:18:15 Davidson Solver using 2 threads.
T00 ERR ... 2026-3-27 6:18:15 Tolerance : 0.0001
T00 ERR ... 2026-3-27 6:18:15 DPR Correction
T00 ERR ... 2026-3-27 6:18:15 Matrix size : 120x120
T00 ERR ... 2026-3-27 6:18:15 iter Search Space Norm
T00 ERR ... 2026-3-27 6:18:15 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-3-27 6:18:15 1 55 4.92e-03 0.00% converged
T00 ERR ... 2026-3-27 6:18:15 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-3-27 6:18:15 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-3-27 6:18:15 Davidson converged after 3 iterations.
T00 ERR ... 2026-3-27 6:18:15-----------------------------------
T00 ERR ... 2026-3-27 6:18:15- Davidson ran for 0.016353422secs.
T00 ERR ... 2026-3-27 6:18:15-----------------------------------
T00 ERR ... 2026-3-27 6:18:15 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838509492464 eV lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5636 f = +0.1911
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.899869183580 eV lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966261865451 eV lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1861 <K_d> = -8.5772
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3193 dz = +0.6420 |d|^2 = +0.9016 f = +0.3085
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551112602491 eV lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1705 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601150176203 eV lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235
T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637542975040 eV lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1207 dy = -0.0282 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990802946054 eV lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7065 <K_d> = -8.5701
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014821417573 eV lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999007315988 eV lamdba = +77.50 nm <FT> = +23.1682 <K_x> = +2.1885 <K_d> = -9.3577
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8746 dz = +0.5877 |d|^2 = +1.9093 f = +0.7484
T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031830857021 eV lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4423 dy = -1.0822 dz = -0.8247 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-3-27 6:18:15 BSE calculation took 0.032690533 seconds.
T00 ERR ... 2026-3-27 6:18:15 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:15 Evaluating polarregion 1
T00 ERR ... 2026-3-27 6:18:15 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-3-27 6:18:16 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-3-27 6:18:16 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-3-27 6:18:16 CG: #iterations: 0, estimated error: 1.32524353884e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008151931799
T00 ERR ... Total energy [hrt]= 0.001725458634
T00 ERR ... 2026-3-27 6:18:16 Evaluating staticregion 2
T00 ERR ... 2026-3-27 6:18:16 Writing checkpoint to checkpoint_iter_13.hdf5
T00 ERR ... Region:qmregion 0 is converged deltaE=8.27102383e-07 RMS Dmat=6.684160834e-06 MaxDmat=3.839750883e-05
T00 ERR ... 2026-3-27 6:18:16 Region:polarregion 1 is converged deltaE=8.917713064e-08
T00 ERR ... 2026-3-27 6:18:16 --Total Energy all regions -39.72067299
T00 ERR ... 2026-3-27 6:18:16 Job converged after 13 iterations.
T00 ERR ... Next State is: s1
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.
Finally, save the results. We could read them in but that is a bit pointless. Maybe check out how to turn a checkpoint file into an or orbfile (look at the scripts) and visualise it with the gencube tool.
[28]:
#!xtp_parallel -e qmmm -o OPTIONFILES/qmmm.xml -f state.hdf5 -j "read"
[ ]: