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.bash script 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: * xtp_map * xtp_parallel * xtp_run * xtp_tools

Run the following command to view the help message of xtp_tools:

[1]:
!xtp_tools -h
==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

please submit bugs to https://github.com/votca/votca/issues

xtp_tools, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 command

  • In Jupyter the command %env set 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 submit bugs to https://github.com/votca/votca/issues

xtp_map, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)
Note: file tpx version 103, software tpx version 116
... Parsing all mapping entries completed.
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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 submit bugs to https://github.com/votca/votca/issues

xtp_run, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 submit bugs to https://github.com/votca/votca/issues

xtp_run, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 submit bugs to https://github.com/votca/votca/issues

xtp_run, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 ... 2024-3-29 5:13:4 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb
T00 ERR ... 2024-3-29 5:13:4 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2024-3-29 5:13:4 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2024-3-29 5:13:4 Evaluating polarregion 0
T00 ERR ... 2024-3-29 5:13:4 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2024-3-29 5:13:4 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:4 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 ... 2024-3-29 5:13:4 Evaluating staticregion 1
T00 ERR ... 2024-3-29 5:13:4 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 ... 2024-3-29 5:13:4 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb
T00 ERR ... 2024-3-29 5:13:4 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2024-3-29 5:13:4 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2024-3-29 5:13:4 Evaluating polarregion 0
T00 ERR ... 2024-3-29 5:13:4 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2024-3-29 5:13:4 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:4 CG: #iterations: 25, estimated error: 3.557977673e-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 ... 2024-3-29 5:13:4 Evaluating staticregion 1
T00 ERR ... 2024-3-29 5:13:4 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 ... 2024-3-29 5:13:4 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb
T00 ERR ... 2024-3-29 5:13:4 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2024-3-29 5:13:4 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2024-3-29 5:13:4 Evaluating polarregion 0
T00 ERR ... 2024-3-29 5:13:4 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2024-3-29 5:13:4 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:4 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 ... 2024-3-29 5:13:4 Evaluating staticregion 1
T00 ERR ... 2024-3-29 5:13:4 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 ... 2024-3-29 5:13:4 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb
T00 ERR ... 2024-3-29 5:13:4 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2024-3-29 5:13:4 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2024-3-29 5:13:4 Evaluating polarregion 0
T00 ERR ... 2024-3-29 5:13:4 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2024-3-29 5:13:4 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:4 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 ... 2024-3-29 5:13:4 Evaluating staticregion 1
T00 ERR ... 2024-3-29 5:13:4 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 submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 submit bugs to https://github.com/votca/votca/issues

xtp_run, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 ... 2024-3-29 5:13:10 Evaluating site 0
T00 ERR ... Running DFT
T00 ERR ... Running GWBSE
T00 ERR ... Running ESPFIT
T00 ERR ... ===== Running on 2 threads =====
T00 ERR ... 2024-3-29 5:13:12 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08
T00 ERR ... 2024-3-29 5:13:12 Calculating ESP at CHELPG grid points
T00 ERR ... 2024-3-29 5:13:13 Netcharge constrained to -0
T00 ERR ...  Sum of fitted charges: -8.32667e-17
T00 ERR ...  RMSE of fit:  0.00116442
T00 ERR ...  RRMSE of fit: 0.0678743
T00 ERR ... El Dipole from fitted charges [e*bohr]:
                 dx = -0.4968 dy = +0.5157 dz = -0.4030 |d|^2 = +0.6752
T00 ERR ... El Dipole from exact qm density [e*bohr]:
                 dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067
T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps
T00 ERR ... 2024-3-29 5:13:13 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 ... 2024-3-29 5:13:13 Evaluating site 1
T00 ERR ... Running DFT
T00 ERR ... Running GWBSE
T00 ERR ... Running ESPFIT
T00 ERR ... ===== Running on 2 threads =====
T00 ERR ... 2024-3-29 5:13:15 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08
T00 ERR ... 2024-3-29 5:13:15 Calculating ESP at CHELPG grid points
T00 ERR ... 2024-3-29 5:13:16 Netcharge constrained to -0
T00 ERR ...  Sum of fitted charges: -2.22045e-16
T00 ERR ...  RMSE of fit:  0.00114403
T00 ERR ...  RRMSE of fit: 0.0642009
T00 ERR ... El Dipole from fitted charges [e*bohr]:
                 dx = -0.5613 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 ... 2024-3-29 5:13:16 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 submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 ... 2024-3-29 5:13:19 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 ... 2024-3-29 5:13:22 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 submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 ... 2024-3-29 5:13:28 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 submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 submit bugs to https://github.com/votca/votca/issues

xtp_run, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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 submit bugs to https://github.com/votca/votca/issues

xtp_parallel, version 2024-dev gitid: 45b2dd4 (compiled Mar 29 2024, 05:10:28)

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]= -1.4021e+14
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 ... 2024-3-29 5:13:33 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
T00 ERR ... 2024-3-29 5:13:33 --Inter Region SCF Iteration 1 of 50
T00 ERR ... 2024-3-29 5:13:33 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:13:33 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:13:33 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:13:33 Using 2 threads
T00 ERR ... 2024-3-29 5:13:33 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 ... 2024-3-29 5:13:33 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:13:33 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:13:33 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:13:33 Smallest value of AOOverlap matrix is 0.0336407
T00 ERR ... 2024-3-29 5:13:33 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:13:33 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 ... 2024-3-29 5:13:33 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:13:33 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:13:33 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:13:33 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 ... 2024-3-29 5:13:33 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:13:33 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:13:33 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:13:33 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:33 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:13:33 Calculating atom density for C
T00 ERR ... 2024-3-29 5:13:34 Calculating atom density for H
T00 ERR ... 2024-3-29 5:13:34 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:34 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:13:34 Total Energy -40.1570486273
T00 ERR ... 2024-3-29 5:13:34 DIIs error 0.219689889334
T00 ERR ... 2024-3-29 5:13:34 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:34 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:13:34 Total Energy -40.1929958671
T00 ERR ... 2024-3-29 5:13:34 DIIs error 0.128777833988
T00 ERR ... 2024-3-29 5:13:34 Delta Etot -0.0359472398464
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:34 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:13:35 Total Energy -40.209483865
T00 ERR ... 2024-3-29 5:13:35 DIIs error 0.0793411431108
T00 ERR ... 2024-3-29 5:13:35 Delta Etot -0.016487997892
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:35 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:13:35 Total Energy -40.2401676261
T00 ERR ... 2024-3-29 5:13:35 DIIs error 0.0296047735871
T00 ERR ... 2024-3-29 5:13:35 Delta Etot -0.03068376106
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:35 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:13:35 Total Energy -40.24006075
T00 ERR ... 2024-3-29 5:13:35 DIIs error 0.0311802824608
T00 ERR ... 2024-3-29 5:13:35 Delta Etot 0.000106876037655
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:35 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:13:35 Total Energy -40.2424135955
T00 ERR ... 2024-3-29 5:13:35 DIIs error 0.000315586011712
T00 ERR ... 2024-3-29 5:13:35 Delta Etot -0.00235284545869
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:35 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:13:35 Total Energy -40.2424138448
T00 ERR ... 2024-3-29 5:13:35 DIIs error 2.08700287413e-05
T00 ERR ... 2024-3-29 5:13:35 Delta Etot -2.49285406539e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:35 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:13:35 Total Energy -40.242413845
T00 ERR ... 2024-3-29 5:13:35 DIIs error 1.08550543756e-05
T00 ERR ... 2024-3-29 5:13:35 Delta Etot -2.6223290206e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:35 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:13:35 Total Energy -40.2424138454
T00 ERR ... 2024-3-29 5:13:35 DIIs error 3.00317804852e-06
T00 ERR ... 2024-3-29 5:13:35 Delta Etot -4.09812628277e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:35 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:13:35 Total Energy -40.2424138455
T00 ERR ... 2024-3-29 5:13:35 DIIs error 8.25971413931e-07
T00 ERR ... 2024-3-29 5:13:35 Delta Etot -3.2208902212e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:35 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:13:35 Total Energy -40.2424138455
T00 ERR ... 2024-3-29 5:13:35 DIIs error 1.31693400311e-09
T00 ERR ... 2024-3-29 5:13:35 Delta Etot -2.48689957516e-12
T00 ERR ... 2024-3-29 5:13:35 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.316934e-09
T00 ERR ... 2024-3-29 5:13:35 Final Single Point Energy -40.2424138455 Ha
T00 ERR ... 2024-3-29 5:13:35 Final Local Exc contribution -5.18435611699 Ha
T00 ERR ... 2024-3-29 5:13:35 Final Non Local Ex contribution -1.63928269767 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1489317519
T00 ERR ...      1      2   -0.7132904411
T00 ERR ...      2      2   -0.4030713273
T00 ERR ...      3      2   -0.4023963806
T00 ERR ...      4      2   -0.4011120794
T00 ERR ...      5      0   +0.1603096275
T00 ERR ...      6      0   +0.2042082497
T00 ERR ...      7      0   +0.2067242788
T00 ERR ...      8      0   +0.2073711844
T00 ERR ...      9      0   +0.7230331626
T00 ERR ...     10      0   +0.7243405880
T00 ERR ...     11      0   +0.7264635791
T00 ERR ...     12      0   +1.0550127626
T00 ERR ...     13      0   +1.0860845419
T00 ERR ...     14      0   +1.0887857975
T00 ERR ...     15      0   +1.0898327458
T00 ERR ...     16      0   +1.7110608067
T00 ERR ... 2024-3-29 5:13:35 Electric Dipole is[e*bohr]:
                 dx=0.00699744426793
                 dy=0.00987002179614
                 dz=-0.00920995433495
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:13:35 DFT calculation took 1.769248412 seconds.
T00 ERR ... 2024-3-29 5:13:35 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:13:35 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... 2024-3-29 5:13:35 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:13:35 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:35 CG: #iterations: 6, estimated error: 2.00536304568e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= -0.0006100905345
T00 ERR ...  Total energy [hrt]= 0.0003001749197
T00 ERR ... 2024-3-29 5:13:36 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:13:36 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 ... 2024-3-29 5:13:36 Region:polarregion 1 is not converged deltaE=0.0003001749197
T00 ERR ... 2024-3-29 5:13:36 --Total Energy all regions -40.24211367
T00 ERR ... 2024-3-29 5:13:36 --Inter Region SCF Iteration 2 of 50
T00 ERR ... 2024-3-29 5:13:36 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:13:36 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:13:36 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:13:36 Using 2 threads
T00 ERR ... 2024-3-29 5:13:36 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 ... 2024-3-29 5:13:36 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:13:36 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:13:36 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:13:36 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:13:36 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:13:36 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 ... 2024-3-29 5:13:36 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:13:36 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:13:36 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:13:36 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 ... 2024-3-29 5:13:36 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:13:36 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:13:36 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:13:36 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:36 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:13:36 Calculating atom density for C
T00 ERR ... 2024-3-29 5:13:36 Calculating atom density for H
T00 ERR ... 2024-3-29 5:13:36 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:36 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:13:37 Total Energy -40.1612611508
T00 ERR ... 2024-3-29 5:13:37 DIIs error 0.219710694807
T00 ERR ... 2024-3-29 5:13:37 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:37 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:13:37 Total Energy -40.1972265256
T00 ERR ... 2024-3-29 5:13:37 DIIs error 0.128786956338
T00 ERR ... 2024-3-29 5:13:37 Delta Etot -0.0359653748476
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:37 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:13:37 Total Energy -40.2137233083
T00 ERR ... 2024-3-29 5:13:37 DIIs error 0.0793434828999
T00 ERR ... 2024-3-29 5:13:37 Delta Etot -0.0164967826907
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:37 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:13:37 Total Energy -40.2444216105
T00 ERR ... 2024-3-29 5:13:37 DIIs error 0.0296179574865
T00 ERR ... 2024-3-29 5:13:37 Delta Etot -0.0306983021702
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:37 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:13:37 Total Energy -40.2443154623
T00 ERR ... 2024-3-29 5:13:37 DIIs error 0.0311898024755
T00 ERR ... 2024-3-29 5:13:37 Delta Etot 0.000106148163255
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:37 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:13:37 Total Energy -40.2466692301
T00 ERR ... 2024-3-29 5:13:37 DIIs error 0.000313153880619
T00 ERR ... 2024-3-29 5:13:37 Delta Etot -0.00235376778963
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:37 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:13:37 Total Energy -40.2466694754
T00 ERR ... 2024-3-29 5:13:37 DIIs error 2.08661333252e-05
T00 ERR ... 2024-3-29 5:13:37 Delta Etot -2.45326305048e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:37 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:13:37 Total Energy -40.2466694757
T00 ERR ... 2024-3-29 5:13:37 DIIs error 1.08473658627e-05
T00 ERR ... 2024-3-29 5:13:37 Delta Etot -2.62893706804e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:37 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:13:37 Total Energy -40.2466694761
T00 ERR ... 2024-3-29 5:13:37 DIIs error 3.00633341431e-06
T00 ERR ... 2024-3-29 5:13:37 Delta Etot -4.08753919601e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:37 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:13:37 Total Energy -40.2466694761
T00 ERR ... 2024-3-29 5:13:37 DIIs error 8.27826951258e-07
T00 ERR ... 2024-3-29 5:13:37 Delta Etot -3.25144355884e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:37 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:13:37 Total Energy -40.2466694761
T00 ERR ... 2024-3-29 5:13:37 DIIs error 1.3205482274e-09
T00 ERR ... 2024-3-29 5:13:37 Delta Etot -2.46558329309e-12
T00 ERR ... 2024-3-29 5:13:37 Total Energy has converged to -2.46558329e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054823e-09
T00 ERR ... 2024-3-29 5:13:37 Final Single Point Energy -40.2466694761 Ha
T00 ERR ... 2024-3-29 5:13:37 Final Local Exc contribution -5.18438664646 Ha
T00 ERR ... 2024-3-29 5:13:37 Final Non Local Ex contribution -1.63929070408 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1492575683
T00 ERR ...      1      2   -0.7136670548
T00 ERR ...      2      2   -0.4033850264
T00 ERR ...      3      2   -0.4027679149
T00 ERR ...      4      2   -0.4015036443
T00 ERR ...      5      0   +0.1600847790
T00 ERR ...      6      0   +0.2040535999
T00 ERR ...      7      0   +0.2064983174
T00 ERR ...      8      0   +0.2070188591
T00 ERR ...      9      0   +0.7225963231
T00 ERR ...     10      0   +0.7238947956
T00 ERR ...     11      0   +0.7260292798
T00 ERR ...     12      0   +1.0546673718
T00 ERR ...     13      0   +1.0858849381
T00 ERR ...     14      0   +1.0885046099
T00 ERR ...     15      0   +1.0894811770
T00 ERR ...     16      0   +1.7107222299
T00 ERR ... 2024-3-29 5:13:37 Electric Dipole is[e*bohr]:
                 dx=0.00685376198585
                 dy=0.0092344596333
                 dz=-0.00815833189803
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:13:37 DFT calculation took 1.766114576 seconds.
T00 ERR ... 2024-3-29 5:13:37 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:13:37 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... 2024-3-29 5:13:38 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:13:38 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:38 CG: #iterations: 2, estimated error: 3.22550455172e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= -0.0006099814217
T00 ERR ...  Total energy [hrt]= 0.0003002840325
T00 ERR ... 2024-3-29 5:13:38 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:13:38 Writing checkpoint to checkpoint_iter_2.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261106e-05 MaxDmat=0.0005641721304
T00 ERR ... 2024-3-29 5:13:38 Region:polarregion 1 is converged deltaE=1.091127553e-07
T00 ERR ... 2024-3-29 5:13:38 --Total Energy all regions -40.24636919
T00 ERR ... 2024-3-29 5:13:38 --Inter Region SCF Iteration 3 of 50
T00 ERR ... 2024-3-29 5:13:38 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:13:38 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:13:38 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:13:38 Using 2 threads
T00 ERR ... 2024-3-29 5:13:38 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 ... 2024-3-29 5:13:38 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:13:38 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:13:38 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:13:38 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:13:38 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:13:38 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 ... 2024-3-29 5:13:38 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:13:38 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:13:38 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:13:38 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 ... 2024-3-29 5:13:38 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:13:38 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:13:38 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:13:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:38 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:13:38 Calculating atom density for C
T00 ERR ... 2024-3-29 5:13:39 Calculating atom density for H
T00 ERR ... 2024-3-29 5:13:39 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:39 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:13:39 Total Energy -40.1612759261
T00 ERR ... 2024-3-29 5:13:39 DIIs error 0.219710748579
T00 ERR ... 2024-3-29 5:13:39 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:39 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:13:39 Total Energy -40.197241349
T00 ERR ... 2024-3-29 5:13:39 DIIs error 0.128786978886
T00 ERR ... 2024-3-29 5:13:39 Delta Etot -0.0359654229422
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:39 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:13:39 Total Energy -40.2137381549
T00 ERR ... 2024-3-29 5:13:39 DIIs error 0.079343488077
T00 ERR ... 2024-3-29 5:13:39 Delta Etot -0.0164968058627
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:39 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:13:39 Total Energy -40.2444364958
T00 ERR ... 2024-3-29 5:13:39 DIIs error 0.0296179019705
T00 ERR ... 2024-3-29 5:13:39 Delta Etot -0.030698340932
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:39 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:13:39 Total Energy -40.2443303494
T00 ERR ... 2024-3-29 5:13:39 DIIs error 0.0311897389336
T00 ERR ... 2024-3-29 5:13:39 Delta Etot 0.00010614639271
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:39 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:13:39 Total Energy -40.2466841197
T00 ERR ... 2024-3-29 5:13:39 DIIs error 0.000313148403374
T00 ERR ... 2024-3-29 5:13:39 Delta Etot -0.00235377025972
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:39 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:13:39 Total Energy -40.246684365
T00 ERR ... 2024-3-29 5:13:39 DIIs error 2.08661170577e-05
T00 ERR ... 2024-3-29 5:13:39 Delta Etot -2.453166843e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:39 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:13:39 Total Energy -40.2466843652
T00 ERR ... 2024-3-29 5:13:39 DIIs error 1.08473724815e-05
T00 ERR ... 2024-3-29 5:13:39 Delta Etot -2.62815547103e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:39 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:13:39 Total Energy -40.2466843657
T00 ERR ... 2024-3-29 5:13:39 DIIs error 3.00657687691e-06
T00 ERR ... 2024-3-29 5:13:39 Delta Etot -4.08846290156e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:39 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:13:39 Total Energy -40.2466843657
T00 ERR ... 2024-3-29 5:13:39 DIIs error 8.27926687327e-07
T00 ERR ... 2024-3-29 5:13:39 Delta Etot -3.24575921695e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:39 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:13:40 Total Energy -40.2466843657
T00 ERR ... 2024-3-29 5:13:40 DIIs error 1.32049658648e-09
T00 ERR ... 2024-3-29 5:13:40 Delta Etot -2.45847786573e-12
T00 ERR ... 2024-3-29 5:13:40 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32049659e-09
T00 ERR ... 2024-3-29 5:13:40 Final Single Point Energy -40.2466843657 Ha
T00 ERR ... 2024-3-29 5:13:40 Final Local Exc contribution -5.18438673299 Ha
T00 ERR ... 2024-3-29 5:13:40 Final Non Local Ex contribution -1.6392907273 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1492587942
T00 ERR ...      1      2   -0.7136684224
T00 ERR ...      2      2   -0.4033854200
T00 ERR ...      3      2   -0.4027695136
T00 ERR ...      4      2   -0.4015055683
T00 ERR ...      5      0   +0.1600840534
T00 ERR ...      6      0   +0.2040549413
T00 ERR ...      7      0   +0.2064972623
T00 ERR ...      8      0   +0.2070151279
T00 ERR ...      9      0   +0.7225954352
T00 ERR ...     10      0   +0.7238934025
T00 ERR ...     11      0   +0.7260270156
T00 ERR ...     12      0   +1.0546664564
T00 ERR ...     13      0   +1.0858859499
T00 ERR ...     14      0   +1.0885031086
T00 ERR ...     15      0   +1.0894779289
T00 ERR ...     16      0   +1.7107209314
T00 ERR ... 2024-3-29 5:13:40 Electric Dipole is[e*bohr]:
                 dx=0.0068494342642
                 dy=0.00921442548664
                 dz=-0.00812527464212
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:13:40 DFT calculation took 1.779956913 seconds.
T00 ERR ... 2024-3-29 5:13:40 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:13:40 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... 2024-3-29 5:13:40 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:13:40 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:40 CG: #iterations: 0, estimated error: 1.83589513009e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= -0.0006099814189
T00 ERR ...  Total energy [hrt]= 0.0003002840353
T00 ERR ... 2024-3-29 5:13:40 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:13:40 Writing checkpoint to checkpoint_iter_3.hdf5
T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956955e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655171e-05
T00 ERR ... 2024-3-29 5:13:40 Region:polarregion 1 is converged deltaE=2.8328393e-12
T00 ERR ... 2024-3-29 5:13:40 --Total Energy all regions -40.24638408
T00 ERR ... 2024-3-29 5:13:40 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 ... 2024-3-29 5:13:40 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb
T00 ERR ... 2024-3-29 5:13:40 --Inter Region SCF Iteration 1 of 50
T00 ERR ... 2024-3-29 5:13:40 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:13:40 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:13:40 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:13:40 Using 2 threads
T00 ERR ... 2024-3-29 5:13:40 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 ... 2024-3-29 5:13:40 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:13:40 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:13:40 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:13:40 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:13:40 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:13:40 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 ... 2024-3-29 5:13:40 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:13:40 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:13:40 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:13:40 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 ... 2024-3-29 5:13:40 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:13:40 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:13:40 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:13:40 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:40 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:13:40 Calculating atom density for C
T00 ERR ... 2024-3-29 5:13:41 Calculating atom density for H
T00 ERR ... 2024-3-29 5:13:41 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:41 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:13:41 Total Energy -40.1570486273
T00 ERR ... 2024-3-29 5:13:41 DIIs error 0.219689889334
T00 ERR ... 2024-3-29 5:13:41 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:41 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:13:41 Total Energy -40.1929958671
T00 ERR ... 2024-3-29 5:13:41 DIIs error 0.128777833988
T00 ERR ... 2024-3-29 5:13:41 Delta Etot -0.0359472398464
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:41 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:13:41 Total Energy -40.209483865
T00 ERR ... 2024-3-29 5:13:41 DIIs error 0.0793411431108
T00 ERR ... 2024-3-29 5:13:41 Delta Etot -0.016487997892
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:41 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:13:41 Total Energy -40.2401676261
T00 ERR ... 2024-3-29 5:13:41 DIIs error 0.0296047735871
T00 ERR ... 2024-3-29 5:13:41 Delta Etot -0.0306837610599
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:41 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:13:41 Total Energy -40.24006075
T00 ERR ... 2024-3-29 5:13:41 DIIs error 0.0311802824608
T00 ERR ... 2024-3-29 5:13:41 Delta Etot 0.000106876037655
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:41 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:13:41 Total Energy -40.2424135955
T00 ERR ... 2024-3-29 5:13:41 DIIs error 0.00031558601166
T00 ERR ... 2024-3-29 5:13:41 Delta Etot -0.00235284545874
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:41 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:13:41 Total Energy -40.2424138448
T00 ERR ... 2024-3-29 5:13:41 DIIs error 2.0870028707e-05
T00 ERR ... 2024-3-29 5:13:41 Delta Etot -2.4928542075e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:41 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:13:42 Total Energy -40.242413845
T00 ERR ... 2024-3-29 5:13:42 DIIs error 1.08550543201e-05
T00 ERR ... 2024-3-29 5:13:42 Delta Etot -2.6223290206e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:42 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:13:42 Total Energy -40.2424138454
T00 ERR ... 2024-3-29 5:13:42 DIIs error 3.00317795744e-06
T00 ERR ... 2024-3-29 5:13:42 Delta Etot -4.09769995713e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:42 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:13:42 Total Energy -40.2424138455
T00 ERR ... 2024-3-29 5:13:42 DIIs error 8.25971387185e-07
T00 ERR ... 2024-3-29 5:13:42 Delta Etot -3.22160076394e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:42 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:13:42 Total Energy -40.2424138455
T00 ERR ... 2024-3-29 5:13:42 DIIs error 1.31693958423e-09
T00 ERR ... 2024-3-29 5:13:42 Delta Etot -2.54374299402e-12
T00 ERR ... 2024-3-29 5:13:42 Total Energy has converged to -2.54374299e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693958e-09
T00 ERR ... 2024-3-29 5:13:42 Final Single Point Energy -40.2424138455 Ha
T00 ERR ... 2024-3-29 5:13:42 Final Local Exc contribution -5.18435611699 Ha
T00 ERR ... 2024-3-29 5:13:42 Final Non Local Ex contribution -1.63928269767 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1489317519
T00 ERR ...      1      2   -0.7132904411
T00 ERR ...      2      2   -0.4030713273
T00 ERR ...      3      2   -0.4023963806
T00 ERR ...      4      2   -0.4011120794
T00 ERR ...      5      0   +0.1603096275
T00 ERR ...      6      0   +0.2042082497
T00 ERR ...      7      0   +0.2067242788
T00 ERR ...      8      0   +0.2073711844
T00 ERR ...      9      0   +0.7230331626
T00 ERR ...     10      0   +0.7243405880
T00 ERR ...     11      0   +0.7264635791
T00 ERR ...     12      0   +1.0550127626
T00 ERR ...     13      0   +1.0860845419
T00 ERR ...     14      0   +1.0887857975
T00 ERR ...     15      0   +1.0898327458
T00 ERR ...     16      0   +1.7110608067
T00 ERR ... 2024-3-29 5:13:42 Electric Dipole is[e*bohr]:
                 dx=0.00699744426794
                 dy=0.00987002179614
                 dz=-0.00920995433495
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:13:42 DFT calculation took 1.765076008 seconds.
T00 ERR ... 2024-3-29 5:13:42 RPA level range [0:16]
T00 ERR ... 2024-3-29 5:13:42 GW  level range [0:16]
T00 ERR ... 2024-3-29 5:13:42 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2024-3-29 5:13:42 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 ...  Store:
T00 ERR ...  GW
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 ... 2024-3-29 5:13:42 Using 2 threads
T00 ERR ... 2024-3-29 5:13:42 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-3-29 5:13:42 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 ... 2024-3-29 5:13:42 DFT data was created by xtp
T00 ERR ... 2024-3-29 5:13:42 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-3-29 5:13:42 Filled DFT Basis of size 17
T00 ERR ... 2024-3-29 5:13:42 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-3-29 5:13:42 Filled Auxbasis of size 104
T00 ERR ... 2024-3-29 5:13:42 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:42 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:42 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:42 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-3-29 5:13:42 Calculated exchange-correlation expectation values
T00 ERR ... 2024-3-29 5:13:42 Calculated Hartree exchange contribution
T00 ERR ... 2024-3-29 5:13:42 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 ... 2024-3-29 5:13:42 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-3-29 5:13:42 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 ... 2024-3-29 5:13:42 Diagonalized QP Hamiltonian
T00 ERR ... 2024-3-29 5:13:42 GW calculation took 0.133099183 seconds.
T00 ERR ... 2024-3-29 5:13:42 Setup Full triplet hamiltonian
T00 ERR ... 2024-3-29 5:13:42 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:42 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:42 DPR Correction
T00 ERR ... 2024-3-29 5:13:42 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:42 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:42    0           20          1.31e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:42    1           35          1.50e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:42    2           50          8.18e-04        20.00% converged
T00 ERR ... 2024-3-29 5:13:42    3           61          7.36e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:42 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:42-----------------------------------
T00 ERR ... 2024-3-29 5:13:42- Davidson ran for 0.007714246secs.
T00 ERR ... 2024-3-29 5:13:42-----------------------------------
T00 ERR ... 2024-3-29 5:13:42 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...   T =    1 Omega = +11.665683099748 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212
T00 ERR ...
T00 ERR ...   T =    2 Omega = +11.774993919837 eV  lamdba = +105.31 nm <FT> = +23.0191 <K_d> = -11.2441
T00 ERR ...
T00 ERR ...   T =    3 Omega = +11.809072655180 eV  lamdba = +105.00 nm <FT> = +22.3312 <K_d> = -10.5221
T00 ERR ...
T00 ERR ...   T =    4 Omega = +11.826313083826 eV  lamdba = +104.85 nm <FT> = +22.2631 <K_d> = -10.4368
T00 ERR ...
T00 ERR ...   T =    5 Omega = +13.748833475295 eV  lamdba = +90.19 nm <FT> = +22.2967 <K_d> = -8.5479
T00 ERR ...
T00 ERR ...   T =    6 Omega = +13.797778403065 eV  lamdba = +89.87 nm <FT> = +22.3234 <K_d> = -8.5257
T00 ERR ...
T00 ERR ...   T =    7 Omega = +13.888802782730 eV  lamdba = +89.28 nm <FT> = +22.3631 <K_d> = -8.4743
T00 ERR ...
T00 ERR ...   T =    8 Omega = +14.201880421708 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 = +14.219654864025 eV  lamdba = +87.20 nm <FT> = +22.8548 <K_d> = -8.6351
T00 ERR ...
T00 ERR ...   T =   10 Omega = +14.350510850864 eV  lamdba = +86.41 nm <FT> = +22.8512 <K_d> = -8.5007
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:42 Setup Full singlet hamiltonian
T00 ERR ... 2024-3-29 5:13:42 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:42 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:42 DPR Correction
T00 ERR ... 2024-3-29 5:13:42 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:42 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:42    0           20          1.27e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:42    1           35          1.28e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:42    2           50          9.49e-04        50.00% converged
T00 ERR ... 2024-3-29 5:13:42    3           60          3.43e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:42 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:42-----------------------------------
T00 ERR ... 2024-3-29 5:13:42- Davidson ran for 0.007859477secs.
T00 ERR ... 2024-3-29 5:13:42-----------------------------------
T00 ERR ... 2024-3-29 5:13:42 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...   S =    1 Omega = +13.885549497860 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 = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277
T00 ERR ...            HOMO-0   -> LUMO+0    : 99.6%
T00 ERR ...
T00 ERR ...   S =    2 Omega = +13.922940673030 eV  lamdba = +89.06 nm <FT> = +21.2950 <K_x> = +1.0609 <K_d> = -8.4329
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2393 dy = +0.6283 dz = +0.4921 |d|^2 = +0.6942 f = +0.2368
T00 ERR ...            HOMO-1   -> LUMO+0    : 99.4%
T00 ERR ...
T00 ERR ...   S =    3 Omega = +13.951056700174 eV  lamdba = +88.88 nm <FT> = +21.3243 <K_x> = +1.1321 <K_d> = -8.5054
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6421 dy = +0.2429 dz = -0.5842 |d|^2 = +0.8127 f = +0.2778
T00 ERR ...            HOMO-2   -> LUMO+0    : 99.5%
T00 ERR ...
T00 ERR ...   S =    4 Omega = +14.588375602346 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 = +14.611884246654 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 = +14.625393269080 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 = +14.968897773932 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 = +14.985587006341 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 = +16.009228355993 eV  lamdba = +77.46 nm <FT> = +23.1898 <K_x> = +2.2410 <K_d> = -9.4215
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.0%
T00 ERR ...
T00 ERR ...   S =   10 Omega = +16.024580356910 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:42 BSE calculation took 0.018100403 seconds.
T00 ERR ... 2024-3-29 5:13:42 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 ... 2024-3-29 5:13:42 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:13:42 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:42 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:13:42 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:42 CG: #iterations: 6, estimated error: 2.1616342707e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0001193903899
T00 ERR ...  Total energy [hrt]= 0.001029655844
T00 ERR ... 2024-3-29 5:13:42 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:13:42 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116
T00 ERR ... 2024-3-29 5:13:42 Region:polarregion 1 is not converged deltaE=0.001029655844
T00 ERR ... 2024-3-29 5:13:42 --Total Energy all regions -39.73109965
T00 ERR ... 2024-3-29 5:13:42 --Inter Region SCF Iteration 2 of 50
T00 ERR ... 2024-3-29 5:13:42 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:13:42 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:13:42 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:13:42 Using 2 threads
T00 ERR ... 2024-3-29 5:13:42 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 ... 2024-3-29 5:13:42 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:13:42 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:13:42 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:13:42 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:13:42 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:13:42 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 ... 2024-3-29 5:13:42 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:13:42 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:13:42 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:13:42 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 ... 2024-3-29 5:13:42 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:13:42 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:13:42 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:13:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:42 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:13:42 Calculating atom density for C
T00 ERR ... 2024-3-29 5:13:43 Calculating atom density for H
T00 ERR ... 2024-3-29 5:13:43 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:43 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:13:43 Total Energy -40.14677432
T00 ERR ... 2024-3-29 5:13:43 DIIs error 0.219658442692
T00 ERR ... 2024-3-29 5:13:43 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:43 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:13:43 Total Energy -40.1826940559
T00 ERR ... 2024-3-29 5:13:43 DIIs error 0.128764565669
T00 ERR ... 2024-3-29 5:13:43 Delta Etot -0.0359197359127
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:43 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:13:43 Total Energy -40.1991688244
T00 ERR ... 2024-3-29 5:13:43 DIIs error 0.079338018363
T00 ERR ... 2024-3-29 5:13:43 Delta Etot -0.0164747684455
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:43 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:13:44 Total Energy -40.2298305277
T00 ERR ... 2024-3-29 5:13:44 DIIs error 0.0296198858708
T00 ERR ... 2024-3-29 5:13:44 Delta Etot -0.030661703319
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:44 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:13:44 Total Energy -40.2297226299
T00 ERR ... 2024-3-29 5:13:44 DIIs error 0.0311999755746
T00 ERR ... 2024-3-29 5:13:44 Delta Etot 0.000107897781874
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:44 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:13:44 Total Energy -40.232074057
T00 ERR ... 2024-3-29 5:13:44 DIIs error 0.000319005894094
T00 ERR ... 2024-3-29 5:13:44 Delta Etot -0.00235142707854
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:44 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:13:44 Total Energy -40.2320743119
T00 ERR ... 2024-3-29 5:13:44 DIIs error 2.08042244162e-05
T00 ERR ... 2024-3-29 5:13:44 Delta Etot -2.5491745248e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:44 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:13:44 Total Energy -40.2320743122
T00 ERR ... 2024-3-29 5:13:44 DIIs error 1.0853526056e-05
T00 ERR ... 2024-3-29 5:13:44 Delta Etot -2.55013787864e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:44 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:13:44 Total Energy -40.2320743126
T00 ERR ... 2024-3-29 5:13:44 DIIs error 3.02455664476e-06
T00 ERR ... 2024-3-29 5:13:44 Delta Etot -4.09201561524e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:44 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:13:44 Total Energy -40.2320743126
T00 ERR ... 2024-3-29 5:13:44 DIIs error 8.29597264574e-07
T00 ERR ... 2024-3-29 5:13:44 Delta Etot -3.26707549902e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:44 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:13:44 Total Energy -40.2320743126
T00 ERR ... 2024-3-29 5:13:44 DIIs error 1.36675839462e-09
T00 ERR ... 2024-3-29 5:13:44 Delta Etot -2.64321897703e-12
T00 ERR ... 2024-3-29 5:13:44 Total Energy has converged to -2.64321898e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36675839e-09
T00 ERR ... 2024-3-29 5:13:44 Final Single Point Energy -40.2320743126 Ha
T00 ERR ... 2024-3-29 5:13:44 Final Local Exc contribution -5.1843025672 Ha
T00 ERR ... 2024-3-29 5:13:44 Final Non Local Ex contribution -1.63926814108 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1480530314
T00 ERR ...      1      2   -0.7123317703
T00 ERR ...      2      2   -0.4027758119
T00 ERR ...      3      2   -0.4015734309
T00 ERR ...      4      2   -0.3994523933
T00 ERR ...      5      0   +0.1608149811
T00 ERR ...      6      0   +0.2036688761
T00 ERR ...      7      0   +0.2075639736
T00 ERR ...      8      0   +0.2096881079
T00 ERR ...      9      0   +0.7240276991
T00 ERR ...     10      0   +0.7252856337
T00 ERR ...     11      0   +0.7276691092
T00 ERR ...     12      0   +1.0556849017
T00 ERR ...     13      0   +1.0858931281
T00 ERR ...     14      0   +1.0898638092
T00 ERR ...     15      0   +1.0916778626
T00 ERR ...     16      0   +1.7119905785
T00 ERR ... 2024-3-29 5:13:44 Electric Dipole is[e*bohr]:
                 dx=0.011273463217
                 dy=0.0290091967914
                 dz=-0.0123141534073
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:13:44 DFT calculation took 1.771750089 seconds.
T00 ERR ... 2024-3-29 5:13:44 RPA level range [0:16]
T00 ERR ... 2024-3-29 5:13:44 GW  level range [0:16]
T00 ERR ... 2024-3-29 5:13:44 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2024-3-29 5:13:44 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 ...  Store:
T00 ERR ...  GW
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 ... 2024-3-29 5:13:44 Using 2 threads
T00 ERR ... 2024-3-29 5:13:44 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-3-29 5:13:44 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 ... 2024-3-29 5:13:44 DFT data was created by xtp
T00 ERR ... 2024-3-29 5:13:44 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-3-29 5:13:44 Filled DFT Basis of size 17
T00 ERR ... 2024-3-29 5:13:44 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-3-29 5:13:44 Filled Auxbasis of size 104
T00 ERR ... 2024-3-29 5:13:44 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:44 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:44 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-3-29 5:13:44 Calculated exchange-correlation expectation values
T00 ERR ... 2024-3-29 5:13:44 Calculated Hartree exchange contribution
T00 ERR ... 2024-3-29 5:13:44 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 ... 2024-3-29 5:13:44 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-3-29 5:13:44 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 = +0.335236 DQP = +0.333703
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 = +0.869748
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 = +1.189017
T00 ERR ...   Level =   14 PQP = +1.185321 DQP = +1.191196
T00 ERR ...   Level =   15 PQP = +1.186715 DQP = +1.289759
T00 ERR ...   Level =   16 PQP = +1.933716 DQP = +1.947538
T00 ERR ... 2024-3-29 5:13:44 Diagonalized QP Hamiltonian
T00 ERR ... 2024-3-29 5:13:44 GW calculation took 0.132432654 seconds.
T00 ERR ... 2024-3-29 5:13:44 Setup Full triplet hamiltonian
T00 ERR ... 2024-3-29 5:13:44 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:44 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:44 DPR Correction
T00 ERR ... 2024-3-29 5:13:44 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:44 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:44    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:44    1           35          1.45e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:44    2           50          8.75e-04        10.00% converged
T00 ERR ... 2024-3-29 5:13:44    3           62          3.03e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:44 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:44-----------------------------------
T00 ERR ... 2024-3-29 5:13:44- Davidson ran for 0.007543669secs.
T00 ERR ... 2024-3-29 5:13:44-----------------------------------
T00 ERR ... 2024-3-29 5:13:44 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...   T =    1 Omega = +11.619603174146 eV  lamdba = +106.72 nm <FT> = +22.8814 <K_d> = -11.2618
T00 ERR ...
T00 ERR ...   T =    2 Omega = +11.767434969639 eV  lamdba = +105.38 nm <FT> = +23.0052 <K_d> = -11.2379
T00 ERR ...
T00 ERR ...   T =    3 Omega = +11.807234539485 eV  lamdba = +105.02 nm <FT> = +22.3276 <K_d> = -10.5204
T00 ERR ...
T00 ERR ...   T =    4 Omega = +11.865605923801 eV  lamdba = +104.50 nm <FT> = +22.4625 <K_d> = -10.5969
T00 ERR ...
T00 ERR ...   T =    5 Omega = +13.686164683381 eV  lamdba = +90.60 nm <FT> = +22.2624 <K_d> = -8.5762
T00 ERR ...
T00 ERR ...   T =    6 Omega = +13.776237527109 eV  lamdba = +90.01 nm <FT> = +22.3089 <K_d> = -8.5327
T00 ERR ...
T00 ERR ...   T =    7 Omega = +13.920043439218 eV  lamdba = +89.08 nm <FT> = +22.3804 <K_d> = -8.4604
T00 ERR ...
T00 ERR ...   T =    8 Omega = +14.149913476379 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 = +14.219398627317 eV  lamdba = +87.20 nm <FT> = +22.8423 <K_d> = -8.6229
T00 ERR ...
T00 ERR ...   T =   10 Omega = +14.358765186901 eV  lamdba = +86.36 nm <FT> = +22.8525 <K_d> = -8.4937
T00 ERR ...            HOMO-2   -> LUMO+2    : 59.5%
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:44 Setup Full singlet hamiltonian
T00 ERR ... 2024-3-29 5:13:44 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:44 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:44 DPR Correction
T00 ERR ... 2024-3-29 5:13:44 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:44 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:44    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:44    1           35          1.29e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:44    2           50          9.29e-04        40.00% converged
T00 ERR ... 2024-3-29 5:13:44    3           61          3.27e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:44 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:44-----------------------------------
T00 ERR ... 2024-3-29 5:13:44- Davidson ran for 0.009361019secs.
T00 ERR ... 2024-3-29 5:13:44-----------------------------------
T00 ERR ... 2024-3-29 5:13:44 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...   S =    1 Omega = +13.853532391813 eV  lamdba = +89.51 nm <FT> = +21.2270 <K_x> = +1.0021 <K_d> = -8.3756
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5199 dy = -0.4558 dz = +0.3451 |d|^2 = +0.5971 f = +0.2027
T00 ERR ...            HOMO-0   -> LUMO+0    : 99.0%
T00 ERR ...
T00 ERR ...   S =    2 Omega = +13.911334530854 eV  lamdba = +89.14 nm <FT> = +21.2962 <K_x> = +1.0487 <K_d> = -8.4336
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2448 dy = -0.6230 dz = -0.4810 |d|^2 = +0.6795 f = +0.2316
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.6%
T00 ERR ...
T00 ERR ...   S =    3 Omega = +13.958362243085 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 = +0.2707 dz = -0.6355 |d|^2 = +0.8653 f = +0.2959
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.9%
T00 ERR ...
T00 ERR ...   S =    4 Omega = +14.564981273960 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 = -0.0502 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 = +14.603053905138 eV  lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0385 dy = -0.1014 dz = -0.1684 |d|^2 = +0.0401 f = +0.0144
T00 ERR ...            HOMO-1   -> LUMO+1    : 56.7%
T00 ERR ...
T00 ERR ...   S =    6 Omega = +14.628354968692 eV  lamdba = +84.77 nm <FT> = +22.8413 <K_x> = +0.2732 <K_d> = -8.4861
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0961 dy = +0.0026 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 = +14.982533297410 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 = -0.0570 dz = -0.0722 |d|^2 = +0.0103 f = +0.0038
T00 ERR ...
T00 ERR ...   S =    8 Omega = +15.000944926913 eV  lamdba = +82.66 nm <FT> = +22.8816 <K_x> = +0.6835 <K_d> = -8.5641
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0296 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 = +16.001178636743 eV  lamdba = +77.49 nm <FT> = +23.1757 <K_x> = +2.2106 <K_d> = -9.3851
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9382 dy = +0.8768 dz = -0.5418 |d|^2 = +1.9427 f = +0.7616
T00 ERR ...            HOMO-2   -> LUMO+1    : 58.4%
T00 ERR ...
T00 ERR ...   S =   10 Omega = +16.029823152365 eV  lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2960 <K_d> = -9.4906
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:44 BSE calculation took 0.019596274 seconds.
T00 ERR ... 2024-3-29 5:13:44 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:44 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:13:44 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:45 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:13:45 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:45 CG: #iterations: 6, estimated error: 2.17453665036e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0005315652092
T00 ERR ...  Total energy [hrt]= 0.001441830663
T00 ERR ... 2024-3-29 5:13:45 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:13:45 Writing checkpoint to checkpoint_iter_2.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855
T00 ERR ... 2024-3-29 5:13:45 Region:polarregion 1 is not converged deltaE=0.0004121748193
T00 ERR ... 2024-3-29 5:13:45 --Total Energy all regions -39.72152455
T00 ERR ... 2024-3-29 5:13:45 --Inter Region SCF Iteration 3 of 50
T00 ERR ... 2024-3-29 5:13:45 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:13:45 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:13:45 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:13:45 Using 2 threads
T00 ERR ... 2024-3-29 5:13:45 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 ... 2024-3-29 5:13:45 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:13:45 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:13:45 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:13:45 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:13:45 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:13:45 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 ... 2024-3-29 5:13:45 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:13:45 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:13:45 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:13:45 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0076 -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 ... 2024-3-29 5:13:45 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:13:45 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:13:45 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:13:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:45 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:13:45 Calculating atom density for C
T00 ERR ... 2024-3-29 5:13:46 Calculating atom density for H
T00 ERR ... 2024-3-29 5:13:46 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:46 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:13:46 Total Energy -40.1461104361
T00 ERR ... 2024-3-29 5:13:46 DIIs error 0.219657090107
T00 ERR ... 2024-3-29 5:13:46 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:46 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:13:46 Total Energy -40.1820291538
T00 ERR ... 2024-3-29 5:13:46 DIIs error 0.128764191557
T00 ERR ... 2024-3-29 5:13:46 Delta Etot -0.0359187177227
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:46 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:13:46 Total Energy -40.1985034856
T00 ERR ... 2024-3-29 5:13:46 DIIs error 0.0793380177009
T00 ERR ... 2024-3-29 5:13:46 Delta Etot -0.016474331752
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:46 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:13:46 Total Energy -40.2291644176
T00 ERR ... 2024-3-29 5:13:46 DIIs error 0.0296232169398
T00 ERR ... 2024-3-29 5:13:46 Delta Etot -0.0306609320061
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:46 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:13:46 Total Energy -40.2290565164
T00 ERR ... 2024-3-29 5:13:46 DIIs error 0.0312032228138
T00 ERR ... 2024-3-29 5:13:46 Delta Etot 0.000107901128743
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:46 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:13:46 Total Energy -40.2314078768
T00 ERR ... 2024-3-29 5:13:46 DIIs error 0.000319032567226
T00 ERR ... 2024-3-29 5:13:46 Delta Etot -0.00235136040769
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:46 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:13:46 Total Energy -40.2314081318
T00 ERR ... 2024-3-29 5:13:46 DIIs error 2.06134471836e-05
T00 ERR ... 2024-3-29 5:13:46 Delta Etot -2.54969215518e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:46 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:13:46 Total Energy -40.2314081321
T00 ERR ... 2024-3-29 5:13:46 DIIs error 1.08375740238e-05
T00 ERR ... 2024-3-29 5:13:46 Delta Etot -2.48604692388e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:46 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:13:46 Total Energy -40.2314081325
T00 ERR ... 2024-3-29 5:13:46 DIIs error 3.25965787762e-06
T00 ERR ... 2024-3-29 5:13:46 Delta Etot -3.98742372454e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:46 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:13:46 Total Energy -40.2314081325
T00 ERR ... 2024-3-29 5:13:46 DIIs error 8.88688251791e-07
T00 ERR ... 2024-3-29 5:13:46 Delta Etot -3.91509047404e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:46 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:13:47 Total Energy -40.2314081325
T00 ERR ... 2024-3-29 5:13:47 DIIs error 1.37595914151e-09
T00 ERR ... 2024-3-29 5:13:47 Delta Etot -2.83506551568e-12
T00 ERR ... 2024-3-29 5:13:47 Total Energy has converged to -2.83506552e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37595914e-09
T00 ERR ... 2024-3-29 5:13:47 Final Single Point Energy -40.2314081325 Ha
T00 ERR ... 2024-3-29 5:13:47 Final Local Exc contribution -5.18429843973 Ha
T00 ERR ... 2024-3-29 5:13:47 Final Non Local Ex contribution -1.63926687355 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479923570
T00 ERR ...      1      2   -0.7122695728
T00 ERR ...      2      2   -0.4029279339
T00 ERR ...      3      2   -0.4014686032
T00 ERR ...      4      2   -0.3992210673
T00 ERR ...      5      0   +0.1607640934
T00 ERR ...      6      0   +0.2032679926
T00 ERR ...      7      0   +0.2078297288
T00 ERR ...      8      0   +0.2101333484
T00 ERR ...      9      0   +0.7240720775
T00 ERR ...     10      0   +0.7253178730
T00 ERR ...     11      0   +0.7277844186
T00 ERR ...     12      0   +1.0556488467
T00 ERR ...     13      0   +1.0855952542
T00 ERR ...     14      0   +1.0901107966
T00 ERR ...     15      0   +1.0920241228
T00 ERR ...     16      0   +1.7120593565
T00 ERR ... 2024-3-29 5:13:47 Electric Dipole is[e*bohr]:
                 dx=0.0150025182632
                 dy=0.0336860379671
                 dz=-0.0134526153688
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:13:47 DFT calculation took 1.772253115 seconds.
T00 ERR ... 2024-3-29 5:13:47 RPA level range [0:16]
T00 ERR ... 2024-3-29 5:13:47 GW  level range [0:16]
T00 ERR ... 2024-3-29 5:13:47 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2024-3-29 5:13:47 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 ...  Store:
T00 ERR ...  GW
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 ... 2024-3-29 5:13:47 Using 2 threads
T00 ERR ... 2024-3-29 5:13:47 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-3-29 5:13:47 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 ... 2024-3-29 5:13:47 DFT data was created by xtp
T00 ERR ... 2024-3-29 5:13:47 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-3-29 5:13:47 Filled DFT Basis of size 17
T00 ERR ... 2024-3-29 5:13:47 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-3-29 5:13:47 Filled Auxbasis of size 104
T00 ERR ... 2024-3-29 5:13:47 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:47 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:47 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:47 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-3-29 5:13:47 Calculated exchange-correlation expectation values
T00 ERR ... 2024-3-29 5:13:47 Calculated Hartree exchange contribution
T00 ERR ... 2024-3-29 5:13:47 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 ... 2024-3-29 5:13:47 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-3-29 5:13:47 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 = +0.331048 DQP = +0.329235
T00 ERR ...   Level =    7 PQP = +0.335474 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 ... 2024-3-29 5:13:47 Diagonalized QP Hamiltonian
T00 ERR ... 2024-3-29 5:13:47 GW calculation took 0.13148975 seconds.
T00 ERR ... 2024-3-29 5:13:47 Setup Full triplet hamiltonian
T00 ERR ... 2024-3-29 5:13:47 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:47 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:47 DPR Correction
T00 ERR ... 2024-3-29 5:13:47 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:47 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:47    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:47    1           35          1.43e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:47    2           50          8.71e-04        10.00% converged
T00 ERR ... 2024-3-29 5:13:47    3           62          2.86e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:47 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:47-----------------------------------
T00 ERR ... 2024-3-29 5:13:47- Davidson ran for 0.010445406secs.
T00 ERR ... 2024-3-29 5:13:47-----------------------------------
T00 ERR ... 2024-3-29 5:13:47 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...   T =    1 Omega = +11.603127102382 eV  lamdba = +106.87 nm <FT> = +22.8275 <K_d> = -11.2244
T00 ERR ...
T00 ERR ...   T =    2 Omega = +11.766167613176 eV  lamdba = +105.39 nm <FT> = +22.9570 <K_d> = -11.1909
T00 ERR ...
T00 ERR ...   T =    3 Omega = +11.816411199883 eV  lamdba = +104.94 nm <FT> = +22.4167 <K_d> = -10.6003
T00 ERR ...
T00 ERR ...   T =    4 Omega = +11.874668606377 eV  lamdba = +104.42 nm <FT> = +22.4735 <K_d> = -10.5988
T00 ERR ...
T00 ERR ...   T =    5 Omega = +13.667861989887 eV  lamdba = +90.72 nm <FT> = +22.2529 <K_d> = -8.5851
T00 ERR ...
T00 ERR ...   T =    6 Omega = +13.763161924050 eV  lamdba = +90.10 nm <FT> = +22.3021 <K_d> = -8.5389
T00 ERR ...
T00 ERR ...   T =    7 Omega = +13.932456841192 eV  lamdba = +89.00 nm <FT> = +22.3883 <K_d> = -8.4558
T00 ERR ...
T00 ERR ...   T =    8 Omega = +14.135966276687 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 = +14.222665296471 eV  lamdba = +87.18 nm <FT> = +22.8412 <K_d> = -8.6185
T00 ERR ...
T00 ERR ...   T =   10 Omega = +14.366470176068 eV  lamdba = +86.31 nm <FT> = +22.8589 <K_d> = -8.4924
T00 ERR ...            HOMO-2   -> LUMO+2    : 61.4%
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:47 Setup Full singlet hamiltonian
T00 ERR ... 2024-3-29 5:13:47 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:47 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:47 DPR Correction
T00 ERR ... 2024-3-29 5:13:47 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:47 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:47    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:47    1           35          1.29e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:47    2           50          9.31e-04        40.00% converged
T00 ERR ... 2024-3-29 5:13:47    3           61          3.33e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:47 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:47-----------------------------------
T00 ERR ... 2024-3-29 5:13:47- Davidson ran for 0.008128988secs.
T00 ERR ... 2024-3-29 5:13:47-----------------------------------
T00 ERR ... 2024-3-29 5:13:47 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...   S =    1 Omega = +13.844365793551 eV  lamdba = +89.57 nm <FT> = +21.2221 <K_x> = +0.9871 <K_d> = -8.3648
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.8%
T00 ERR ...
T00 ERR ...   S =    2 Omega = +13.905496036628 eV  lamdba = +89.17 nm <FT> = +21.2955 <K_x> = +1.0388 <K_d> = -8.4289
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2211 dy = +0.6235 dz = +0.4776 |d|^2 = +0.6657 f = +0.2268
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.1%
T00 ERR ...
T00 ERR ...   S =    3 Omega = +13.962496962031 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 = +0.6416 |d|^2 = +0.8850 f = +0.3027
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
T00 ERR ...
T00 ERR ...   S =    4 Omega = +14.556199454884 eV  lamdba = +85.19 nm <FT> = +22.7280 <K_x> = +0.3296 <K_d> = -8.5013
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1630 dy = +0.0599 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 = +14.601670280806 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 = +0.1954 |d|^2 = +0.0538 f = +0.0192
T00 ERR ...            HOMO-1   -> LUMO+1    : 58.5%
T00 ERR ...
T00 ERR ...   S =    6 Omega = +14.633252657788 eV  lamdba = +84.74 nm <FT> = +22.8438 <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 = +14.987794406126 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 = -0.0688 |d|^2 = +0.0135 f = +0.0050
T00 ERR ...
T00 ERR ...   S =    8 Omega = +15.009516911838 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 = +0.0470 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 = +16.000038454809 eV  lamdba = +77.50 nm <FT> = +23.1718 <K_x> = +2.1983 <K_d> = -9.3700
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9151 dy = +0.8760 dz = -0.5650 |d|^2 = +1.9241 f = +0.7542
T00 ERR ...            HOMO-2   -> LUMO+1    : 59.0%
T00 ERR ...
T00 ERR ...   S =   10 Omega = +16.031040524095 eV  lamdba = +77.35 nm <FT> = +23.2236 <K_x> = +2.2792 <K_d> = -9.4717
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:47 BSE calculation took 0.020930967 seconds.
T00 ERR ... 2024-3-29 5:13:47 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:47 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:13:47 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:47 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:13:47 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:47 CG: #iterations: 5, estimated error: 3.94306387925e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0006914774473
T00 ERR ...  Total energy [hrt]= 0.001601742901
T00 ERR ... 2024-3-29 5:13:47 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:13:47 Writing checkpoint to checkpoint_iter_3.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153
T00 ERR ... 2024-3-29 5:13:47 Region:polarregion 1 is not converged deltaE=0.000159912238
T00 ERR ... 2024-3-29 5:13:47 --Total Energy all regions -39.72103533
T00 ERR ... 2024-3-29 5:13:47 --Inter Region SCF Iteration 4 of 50
T00 ERR ... 2024-3-29 5:13:47 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:13:47 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:13:47 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:13:47 Using 2 threads
T00 ERR ... 2024-3-29 5:13:47 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 ... 2024-3-29 5:13:47 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:13:47 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:13:47 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:13:47 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:13:47 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:13:47 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 ... 2024-3-29 5:13:47 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:13:47 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:13:47 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:13:47 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0084 +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 ... 2024-3-29 5:13:47 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:13:47 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:13:47 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:13:47 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:47 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:13:47 Calculating atom density for C
T00 ERR ... 2024-3-29 5:13:48 Calculating atom density for H
T00 ERR ... 2024-3-29 5:13:48 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:48 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:13:48 Total Energy -40.1458598207
T00 ERR ... 2024-3-29 5:13:48 DIIs error 0.219656742681
T00 ERR ... 2024-3-29 5:13:48 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:48 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:13:48 Total Energy -40.18177831
T00 ERR ... 2024-3-29 5:13:48 DIIs error 0.128764129509
T00 ERR ... 2024-3-29 5:13:48 Delta Etot -0.0359184893321
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:48 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:13:48 Total Energy -40.1982525566
T00 ERR ... 2024-3-29 5:13:48 DIIs error 0.0793380371981
T00 ERR ... 2024-3-29 5:13:48 Delta Etot -0.0164742465678
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:48 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:13:48 Total Energy -40.2289133259
T00 ERR ... 2024-3-29 5:13:48 DIIs error 0.0296216588801
T00 ERR ... 2024-3-29 5:13:48 Delta Etot -0.0306607692472
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:48 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:13:48 Total Energy -40.2288054327
T00 ERR ... 2024-3-29 5:13:48 DIIs error 0.0312016728405
T00 ERR ... 2024-3-29 5:13:48 Delta Etot 0.000107893193864
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:48 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:13:49 Total Energy -40.2311567742
T00 ERR ... 2024-3-29 5:13:49 DIIs error 0.00031899877113
T00 ERR ... 2024-3-29 5:13:49 Delta Etot -0.00235134156117
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:49 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:13:49 Total Energy -40.2311570292
T00 ERR ... 2024-3-29 5:13:49 DIIs error 2.05176369365e-05
T00 ERR ... 2024-3-29 5:13:49 Delta Etot -2.54942150946e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:49 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:13:49 Total Energy -40.2311570294
T00 ERR ... 2024-3-29 5:13:49 DIIs error 1.08288601996e-05
T00 ERR ... 2024-3-29 5:13:49 Delta Etot -2.4564172918e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:49 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:13:49 Total Energy -40.2311570298
T00 ERR ... 2024-3-29 5:13:49 DIIs error 3.38123566329e-06
T00 ERR ... 2024-3-29 5:13:49 Delta Etot -3.93612253902e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:49 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:13:49 Total Energy -40.2311570298
T00 ERR ... 2024-3-29 5:13:49 DIIs error 9.01558765477e-07
T00 ERR ... 2024-3-29 5:13:49 Delta Etot -4.23057144872e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:49 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:13:49 Total Energy -40.2311570298
T00 ERR ... 2024-3-29 5:13:49 DIIs error 1.37145746168e-09
T00 ERR ... 2024-3-29 5:13:49 Delta Etot -2.93454149869e-12
T00 ERR ... 2024-3-29 5:13:49 Total Energy has converged to -2.9345415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37145746e-09
T00 ERR ... 2024-3-29 5:13:49 Final Single Point Energy -40.2311570298 Ha
T00 ERR ... 2024-3-29 5:13:49 Final Local Exc contribution -5.1842972773 Ha
T00 ERR ... 2024-3-29 5:13:49 Final Non Local Ex contribution -1.63926650414 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479683078
T00 ERR ...      1      2   -0.7122457873
T00 ERR ...      2      2   -0.4029850496
T00 ERR ...      3      2   -0.4014087419
T00 ERR ...      4      2   -0.3991518757
T00 ERR ...      5      0   +0.1607447802
T00 ERR ...      6      0   +0.2031215119
T00 ERR ...      7      0   +0.2079954255
T00 ERR ...      8      0   +0.2102407617
T00 ERR ...      9      0   +0.7240940803
T00 ERR ...     10      0   +0.7253248672
T00 ERR ...     11      0   +0.7278273562
T00 ERR ...     12      0   +1.0556347026
T00 ERR ...     13      0   +1.0854841421
T00 ERR ...     14      0   +1.0902661920
T00 ERR ...     15      0   +1.0920981492
T00 ERR ...     16      0   +1.7120862101
T00 ERR ... 2024-3-29 5:13:49 Electric Dipole is[e*bohr]:
                 dx=0.0171961071928
                 dy=0.0348517866199
                 dz=-0.0139232613618
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:13:49 DFT calculation took 1.773407521 seconds.
T00 ERR ... 2024-3-29 5:13:49 RPA level range [0:16]
T00 ERR ... 2024-3-29 5:13:49 GW  level range [0:16]
T00 ERR ... 2024-3-29 5:13:49 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2024-3-29 5:13:49 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 ...  Store:
T00 ERR ...  GW
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 ... 2024-3-29 5:13:49 Using 2 threads
T00 ERR ... 2024-3-29 5:13:49 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-3-29 5:13:49 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 ... 2024-3-29 5:13:49 DFT data was created by xtp
T00 ERR ... 2024-3-29 5:13:49 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-3-29 5:13:49 Filled DFT Basis of size 17
T00 ERR ... 2024-3-29 5:13:49 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-3-29 5:13:49 Filled Auxbasis of size 104
T00 ERR ... 2024-3-29 5:13:49 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:49 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:49 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:49 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-3-29 5:13:49 Calculated exchange-correlation expectation values
T00 ERR ... 2024-3-29 5:13:49 Calculated Hartree exchange contribution
T00 ERR ... 2024-3-29 5:13:49 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 ... 2024-3-29 5:13:49 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-3-29 5:13:49 Full quasiparticle Hamiltonian
T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ...   Level =    0 PQP = -10.550618 DQP = -10.550803
T00 ERR ...   Level =    1 PQP = -0.824131 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 = +0.276102 DQP = +0.267925
T00 ERR ...   Level =    6 PQP = +0.330897 DQP = +0.329042
T00 ERR ...   Level =    7 PQP = +0.335624 DQP = +0.334171
T00 ERR ...   Level =    8 PQP = +0.337875 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 = +1.191547
T00 ERR ...   Level =   15 PQP = +1.187236 DQP = +1.289789
T00 ERR ...   Level =   16 PQP = +1.933779 DQP = +1.947610
T00 ERR ... 2024-3-29 5:13:49 Diagonalized QP Hamiltonian
T00 ERR ... 2024-3-29 5:13:49 GW calculation took 0.135072042 seconds.
T00 ERR ... 2024-3-29 5:13:49 Setup Full triplet hamiltonian
T00 ERR ... 2024-3-29 5:13:49 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:49 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:49 DPR Correction
T00 ERR ... 2024-3-29 5:13:49 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:49 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:49    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:49    1           35          1.42e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:49    2           50          8.66e-04        10.00% converged
T00 ERR ... 2024-3-29 5:13:49    3           62          2.83e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:49 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:49-----------------------------------
T00 ERR ... 2024-3-29 5:13:49- Davidson ran for 0.007534073secs.
T00 ERR ... 2024-3-29 5:13:49-----------------------------------
T00 ERR ... 2024-3-29 5:13:49 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...   T =    1 Omega = +11.596180714271 eV  lamdba = +106.93 nm <FT> = +22.8066 <K_d> = -11.2105
T00 ERR ...
T00 ERR ...   T =    2 Omega = +11.766968309094 eV  lamdba = +105.38 nm <FT> = +22.9498 <K_d> = -11.1829
T00 ERR ...
T00 ERR ...   T =    3 Omega = +11.821827371795 eV  lamdba = +104.89 nm <FT> = +22.4523 <K_d> = -10.6305
T00 ERR ...
T00 ERR ...   T =    4 Omega = +11.875782489344 eV  lamdba = +104.41 nm <FT> = +22.4654 <K_d> = -10.5896
T00 ERR ...
T00 ERR ...   T =    5 Omega = +13.661363821583 eV  lamdba = +90.77 nm <FT> = +22.2495 <K_d> = -8.5881
T00 ERR ...
T00 ERR ...   T =    6 Omega = +13.756438943437 eV  lamdba = +90.14 nm <FT> = +22.2986 <K_d> = -8.5421
T00 ERR ...
T00 ERR ...   T =    7 Omega = +13.938198533378 eV  lamdba = +88.96 nm <FT> = +22.3920 <K_d> = -8.4538
T00 ERR ...
T00 ERR ...   T =    8 Omega = +14.131910036863 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 = +14.224640554344 eV  lamdba = +87.17 nm <FT> = +22.8414 <K_d> = -8.6168
T00 ERR ...
T00 ERR ...   T =   10 Omega = +14.370760772512 eV  lamdba = +86.29 nm <FT> = +22.8625 <K_d> = -8.4918
T00 ERR ...            HOMO-2   -> LUMO+2    : 59.8%
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:49 Setup Full singlet hamiltonian
T00 ERR ... 2024-3-29 5:13:49 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:49 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:49 DPR Correction
T00 ERR ... 2024-3-29 5:13:49 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:49 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:49    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:49    1           35          1.29e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:49    2           50          9.32e-04        40.00% converged
T00 ERR ... 2024-3-29 5:13:49    3           61          3.36e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:49 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:49-----------------------------------
T00 ERR ... 2024-3-29 5:13:49- Davidson ran for 0.008157233secs.
T00 ERR ... 2024-3-29 5:13:49-----------------------------------
T00 ERR ... 2024-3-29 5:13:49 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...   S =    1 Omega = +13.841018751955 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 = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...   S =    2 Omega = +13.902573923801 eV  lamdba = +89.19 nm <FT> = +21.2948 <K_x> = +1.0336 <K_d> = -8.4258
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2054 dy = +0.6244 dz = +0.4756 |d|^2 = +0.6583 f = +0.2242
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
T00 ERR ...
T00 ERR ...   S =    3 Omega = +13.964478239547 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 = +14.553151723761 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 = +14.601354343641 eV  lamdba = +84.92 nm <FT> = +22.7856 <K_x> = +0.3181 <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 = +14.635546274387 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 = +14.989501459370 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 = +15.012626209267 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    : 69.1%
T00 ERR ...
T00 ERR ...   S =    9 Omega = +15.999483394098 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 = +0.8756 dz = -0.5764 |d|^2 = +1.9162 f = +0.7511
T00 ERR ...            HOMO-2   -> LUMO+1    : 59.7%
T00 ERR ...
T00 ERR ...   S =   10 Omega = +16.031470675674 eV  lamdba = +77.35 nm <FT> = +23.2242 <K_x> = +2.2784 <K_d> = -9.4711
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4228 dy = -1.0702 dz = -0.8490 |d|^2 = +2.0448 f = +0.8031
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:49 BSE calculation took 0.018354971 seconds.
T00 ERR ... 2024-3-29 5:13:49 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:49 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:13:49 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:49 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:13:49 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:49 CG: #iterations: 5, estimated error: 1.82320981152e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0007586913405
T00 ERR ...  Total energy [hrt]= 0.001668956795
T00 ERR ... 2024-3-29 5:13:49 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:13:49 Writing checkpoint to checkpoint_iter_4.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011348 RMS Dmat=0.006202998419 MaxDmat=0.03552164256
T00 ERR ... 2024-3-29 5:13:50 Region:polarregion 1 is not converged deltaE=6.721389319e-05
T00 ERR ... 2024-3-29 5:13:50 --Total Energy all regions -39.72084001
T00 ERR ... 2024-3-29 5:13:50 --Inter Region SCF Iteration 5 of 50
T00 ERR ... 2024-3-29 5:13:50 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:13:50 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:13:50 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:13:50 Using 2 threads
T00 ERR ... 2024-3-29 5:13:50 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 ... 2024-3-29 5:13:50 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:13:50 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:13:50 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:13:50 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:13:50 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:13:50 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 ... 2024-3-29 5:13:50 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:13:50 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:13:50 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:13:50 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 ... 2024-3-29 5:13:50 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:13:50 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:13:50 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:13:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:50 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:13:50 Calculating atom density for C
T00 ERR ... 2024-3-29 5:13:50 Calculating atom density for H
T00 ERR ... 2024-3-29 5:13:50 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:50 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:13:51 Total Energy -40.1457508062
T00 ERR ... 2024-3-29 5:13:51 DIIs error 0.219656634866
T00 ERR ... 2024-3-29 5:13:51 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:51 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:13:51 Total Energy -40.1816692356
T00 ERR ... 2024-3-29 5:13:51 DIIs error 0.128764122054
T00 ERR ... 2024-3-29 5:13:51 Delta Etot -0.0359184293979
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:51 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:13:51 Total Energy -40.1981434648
T00 ERR ... 2024-3-29 5:13:51 DIIs error 0.0793380500478
T00 ERR ... 2024-3-29 5:13:51 Delta Etot -0.016474229221
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:51 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:13:51 Total Energy -40.2288041953
T00 ERR ... 2024-3-29 5:13:51 DIIs error 0.0296202360613
T00 ERR ... 2024-3-29 5:13:51 Delta Etot -0.0306607304651
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:51 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:13:51 Total Energy -40.2286963076
T00 ERR ... 2024-3-29 5:13:51 DIIs error 0.0312002643586
T00 ERR ... 2024-3-29 5:13:51 Delta Etot 0.000107887676009
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:51 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:13:51 Total Energy -40.2310476427
T00 ERR ... 2024-3-29 5:13:51 DIIs error 0.000318973655899
T00 ERR ... 2024-3-29 5:13:51 Delta Etot -0.00235133507857
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:51 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:13:51 Total Energy -40.2310478976
T00 ERR ... 2024-3-29 5:13:51 DIIs error 2.04716167353e-05
T00 ERR ... 2024-3-29 5:13:51 Delta Etot -2.54919712006e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:51 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:13:51 Total Energy -40.2310478978
T00 ERR ... 2024-3-29 5:13:51 DIIs error 1.08244856026e-05
T00 ERR ... 2024-3-29 5:13:51 Delta Etot -2.44327225118e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:51 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:13:51 Total Energy -40.2310478982
T00 ERR ... 2024-3-29 5:13:51 DIIs error 3.44413809269e-06
T00 ERR ... 2024-3-29 5:13:51 Delta Etot -3.90997456634e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:51 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:13:51 Total Energy -40.2310478983
T00 ERR ... 2024-3-29 5:13:51 DIIs error 9.06044440175e-07
T00 ERR ... 2024-3-29 5:13:51 Delta Etot -4.39470682068e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:51 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:13:51 Total Energy -40.2310478983
T00 ERR ... 2024-3-29 5:13:51 DIIs error 1.36762280325e-09
T00 ERR ... 2024-3-29 5:13:51 Delta Etot -3.00559577227e-12
T00 ERR ... 2024-3-29 5:13:51 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3676228e-09
T00 ERR ... 2024-3-29 5:13:51 Final Single Point Energy -40.2310478983 Ha
T00 ERR ... 2024-3-29 5:13:51 Final Local Exc contribution -5.18429688777 Ha
T00 ERR ... 2024-3-29 5:13:51 Final Non Local Ex contribution -1.6392663765 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479575567
T00 ERR ...      1      2   -0.7122353480
T00 ERR ...      2      2   -0.4030088375
T00 ERR ...      3      2   -0.4013781356
T00 ERR ...      4      2   -0.3991267560
T00 ERR ...      5      0   +0.1607370632
T00 ERR ...      6      0   +0.2030612448
T00 ERR ...      7      0   +0.2080811868
T00 ERR ...      8      0   +0.2102718390
T00 ERR ...      9      0   +0.7241052732
T00 ERR ...     10      0   +0.7253266612
T00 ERR ...     11      0   +0.7278456000
T00 ERR ...     12      0   +1.0556289979
T00 ERR ...     13      0   +1.0854379896
T00 ERR ...     14      0   +1.0903483338
T00 ERR ...     15      0   +1.0921146081
T00 ERR ...     16      0   +1.7120980743
T00 ERR ... 2024-3-29 5:13:51 Electric Dipole is[e*bohr]:
                 dx=0.0183319173687
                 dy=0.0351817247363
                 dz=-0.014130630526
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:13:51 DFT calculation took 1.772526992 seconds.
T00 ERR ... 2024-3-29 5:13:51 RPA level range [0:16]
T00 ERR ... 2024-3-29 5:13:51 GW  level range [0:16]
T00 ERR ... 2024-3-29 5:13:51 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2024-3-29 5:13:51 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 ...  Store:
T00 ERR ...  GW
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 ... 2024-3-29 5:13:51 Using 2 threads
T00 ERR ... 2024-3-29 5:13:51 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-3-29 5:13:51 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 ... 2024-3-29 5:13:51 DFT data was created by xtp
T00 ERR ... 2024-3-29 5:13:51 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-3-29 5:13:51 Filled DFT Basis of size 17
T00 ERR ... 2024-3-29 5:13:51 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-3-29 5:13:51 Filled Auxbasis of size 104
T00 ERR ... 2024-3-29 5:13:51 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:51 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:51 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-3-29 5:13:51 Calculated exchange-correlation expectation values
T00 ERR ... 2024-3-29 5:13:51 Calculated Hartree exchange contribution
T00 ERR ... 2024-3-29 5:13:51 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 ... 2024-3-29 5:13:51 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-3-29 5:13:51 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 = +0.335702 DQP = +0.334262
T00 ERR ...   Level =    8 PQP = +0.337909 DQP = +0.336490
T00 ERR ...   Level =    9 PQP = +0.870614 DQP = +0.868923
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 = +1.180381 DQP = +1.189536
T00 ERR ...   Level =   14 PQP = +1.185652 DQP = +1.191529
T00 ERR ...   Level =   15 PQP = +1.187269 DQP = +1.289803
T00 ERR ...   Level =   16 PQP = +1.933784 DQP = +1.947615
T00 ERR ... 2024-3-29 5:13:51 Diagonalized QP Hamiltonian
T00 ERR ... 2024-3-29 5:13:51 GW calculation took 0.132923899 seconds.
T00 ERR ... 2024-3-29 5:13:51 Setup Full triplet hamiltonian
T00 ERR ... 2024-3-29 5:13:51 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:51 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:51 DPR Correction
T00 ERR ... 2024-3-29 5:13:51 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:51 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:51    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:51    1           35          1.42e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:51    2           50          8.62e-04        10.00% converged
T00 ERR ... 2024-3-29 5:13:51    3           62          2.82e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:51 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:51-----------------------------------
T00 ERR ... 2024-3-29 5:13:51- Davidson ran for 0.007415413secs.
T00 ERR ... 2024-3-29 5:13:51-----------------------------------
T00 ERR ... 2024-3-29 5:13:51 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...   T =    1 Omega = +11.593064717768 eV  lamdba = +106.96 nm <FT> = +22.7976 <K_d> = -11.2046
T00 ERR ...
T00 ERR ...   T =    2 Omega = +11.767679643091 eV  lamdba = +105.37 nm <FT> = +22.9495 <K_d> = -11.1819
T00 ERR ...
T00 ERR ...   T =    3 Omega = +11.824595608931 eV  lamdba = +104.87 nm <FT> = +22.4687 <K_d> = -10.6441
T00 ERR ...
T00 ERR ...   T =    4 Omega = +11.875650160854 eV  lamdba = +104.42 nm <FT> = +22.4582 <K_d> = -10.5826
T00 ERR ...
T00 ERR ...   T =    5 Omega = +13.658721174985 eV  lamdba = +90.78 nm <FT> = +22.2481 <K_d> = -8.5894
T00 ERR ...
T00 ERR ...   T =    6 Omega = +13.753158477043 eV  lamdba = +90.16 nm <FT> = +22.2968 <K_d> = -8.5437
T00 ERR ...
T00 ERR ...   T =    7 Omega = +13.940927567409 eV  lamdba = +88.95 nm <FT> = +22.3937 <K_d> = -8.4528
T00 ERR ...
T00 ERR ...   T =    8 Omega = +14.130538416836 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 = +14.225578813985 eV  lamdba = +87.17 nm <FT> = +22.8416 <K_d> = -8.6161
T00 ERR ...
T00 ERR ...   T =   10 Omega = +14.372864641927 eV  lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915
T00 ERR ...            HOMO-2   -> LUMO+2    : 58.2%
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:51 Setup Full singlet hamiltonian
T00 ERR ... 2024-3-29 5:13:51 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:51 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:51 DPR Correction
T00 ERR ... 2024-3-29 5:13:51 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:51 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:51    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:51    1           35          1.29e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:51    2           50          9.32e-04        40.00% converged
T00 ERR ... 2024-3-29 5:13:51    3           61          3.37e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:51 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:51-----------------------------------
T00 ERR ... 2024-3-29 5:13:51- Davidson ran for 0.008132698secs.
T00 ERR ... 2024-3-29 5:13:51-----------------------------------
T00 ERR ... 2024-3-29 5:13:51 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...   S =    1 Omega = +13.839645778677 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9794 <K_d> = -8.3606
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...   S =    2 Omega = +13.901164503551 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
T00 ERR ...
T00 ERR ...   S =    3 Omega = +13.965434297603 eV  lamdba = +88.79 nm <FT> = +21.3564 <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 = +14.551993469602 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 = +0.0409 |d|^2 = +0.0348 f = +0.0124
T00 ERR ...            HOMO-0   -> LUMO+1    : 76.7%
T00 ERR ...
T00 ERR ...   S =    5 Omega = +14.601240001630 eV  lamdba = +84.92 nm <FT> = +22.7837 <K_x> = +0.3209 <K_d> = -8.5034
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0470 dy = -0.1265 dz = -0.2119 |d|^2 = +0.0631 f = +0.0226
T00 ERR ...            HOMO-1   -> LUMO+1    : 60.1%
T00 ERR ...
T00 ERR ...   S =    6 Omega = +14.636602211575 eV  lamdba = +84.72 nm <FT> = +22.8470 <K_x> = +0.2780 <K_d> = -8.4884
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1196 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 = +14.990202851424 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 = +15.013857674056 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 = +15.999217943456 eV  lamdba = +77.50 nm <FT> = +23.1691 <K_x> = +2.1906 <K_d> = -9.3604
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8987 dy = +0.8751 dz = -0.5822 |d|^2 = +1.9125 f = +0.7497
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.1%
T00 ERR ...
T00 ERR ...   S =   10 Omega = +16.031660197432 eV  lamdba = +77.35 nm <FT> = +23.2247 <K_x> = +2.2789 <K_d> = -9.4719
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:51 BSE calculation took 0.018113271 seconds.
T00 ERR ... 2024-3-29 5:13:51 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:51 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:13:51 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:52 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:13:52 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:52 CG: #iterations: 4, estimated error: 2.7919705618e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0007888332959
T00 ERR ...  Total energy [hrt]= 0.00169909875
T00 ERR ... 2024-3-29 5:13:52 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:13:52 Writing checkpoint to checkpoint_iter_5.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.86757539e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294
T00 ERR ... 2024-3-29 5:13:52 Region:polarregion 1 is converged deltaE=3.014195544e-05
T00 ERR ... 2024-3-29 5:13:52 --Total Energy all regions -39.72075119
T00 ERR ... 2024-3-29 5:13:52 --Inter Region SCF Iteration 6 of 50
T00 ERR ... 2024-3-29 5:13:52 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:13:52 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:13:52 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:13:52 Using 2 threads
T00 ERR ... 2024-3-29 5:13:52 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 ... 2024-3-29 5:13:52 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:13:52 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:13:52 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:13:52 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:13:52 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:13:52 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 ... 2024-3-29 5:13:52 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:13:52 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:13:52 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:13:52 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 ... 2024-3-29 5:13:52 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:13:52 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:13:52 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:13:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:52 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:13:52 Calculating atom density for C
T00 ERR ... 2024-3-29 5:13:53 Calculating atom density for H
T00 ERR ... 2024-3-29 5:13:53 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:53 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:13:53 Total Energy -40.1456999885
T00 ERR ... 2024-3-29 5:13:53 DIIs error 0.219656595376
T00 ERR ... 2024-3-29 5:13:53 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:53 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:13:53 Total Energy -40.1816183995
T00 ERR ... 2024-3-29 5:13:53 DIIs error 0.128764123013
T00 ERR ... 2024-3-29 5:13:53 Delta Etot -0.0359184109961
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:53 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:13:53 Total Energy -40.1980926253
T00 ERR ... 2024-3-29 5:13:53 DIIs error 0.0793380568513
T00 ERR ... 2024-3-29 5:13:53 Delta Etot -0.0164742257879
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:53 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:13:53 Total Energy -40.2287533453
T00 ERR ... 2024-3-29 5:13:53 DIIs error 0.0296194045295
T00 ERR ... 2024-3-29 5:13:53 Delta Etot -0.0306607200513
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:53 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:13:53 Total Energy -40.2286454607
T00 ERR ... 2024-3-29 5:13:53 DIIs error 0.031199442009
T00 ERR ... 2024-3-29 5:13:53 Delta Etot 0.000107884684688
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:53 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:13:53 Total Energy -40.2309967932
T00 ERR ... 2024-3-29 5:13:53 DIIs error 0.000318959743598
T00 ERR ... 2024-3-29 5:13:53 Delta Etot -0.00235133250544
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:53 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:13:53 Total Energy -40.2309970481
T00 ERR ... 2024-3-29 5:13:53 DIIs error 2.04495632837e-05
T00 ERR ... 2024-3-29 5:13:53 Delta Etot -2.5490722777e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:53 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:13:53 Total Energy -40.2309970483
T00 ERR ... 2024-3-29 5:13:53 DIIs error 1.08223442462e-05
T00 ERR ... 2024-3-29 5:13:53 Delta Etot -2.43474573836e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:53 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:13:54 Total Energy -40.2309970487
T00 ERR ... 2024-3-29 5:13:54 DIIs error 3.47373806271e-06
T00 ERR ... 2024-3-29 5:13:54 Delta Etot -3.90024013086e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:54 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:13:54 Total Energy -40.2309970487
T00 ERR ... 2024-3-29 5:13:54 DIIs error 9.07910990872e-07
T00 ERR ... 2024-3-29 5:13:54 Delta Etot -4.47144543614e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:54 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:13:54 Total Energy -40.2309970488
T00 ERR ... 2024-3-29 5:13:54 DIIs error 1.36526323548e-09
T00 ERR ... 2024-3-29 5:13:54 Delta Etot -2.89190893454e-12
T00 ERR ... 2024-3-29 5:13:54 Total Energy has converged to -2.89190893e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36526324e-09
T00 ERR ... 2024-3-29 5:13:54 Final Single Point Energy -40.2309970488 Ha
T00 ERR ... 2024-3-29 5:13:54 Final Local Exc contribution -5.18429673679 Ha
T00 ERR ... 2024-3-29 5:13:54 Final Non Local Ex contribution -1.63926632589 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479524769
T00 ERR ...      1      2   -0.7122304568
T00 ERR ...      2      2   -0.4030193371
T00 ERR ...      3      2   -0.4013630358
T00 ERR ...      4      2   -0.3991163106
T00 ERR ...      5      0   +0.1607338165
T00 ERR ...      6      0   +0.2030346598
T00 ERR ...      7      0   +0.2081233684
T00 ERR ...      8      0   +0.2102827120
T00 ERR ...      9      0   +0.7241108733
T00 ERR ...     10      0   +0.7253273045
T00 ERR ...     11      0   +0.7278539174
T00 ERR ...     12      0   +1.0556266224
T00 ERR ...     13      0   +1.0854175687
T00 ERR ...     14      0   +1.0903893072
T00 ERR ...     15      0   +1.0921185208
T00 ERR ...     16      0   +1.7121036372
T00 ERR ... 2024-3-29 5:13:54 Electric Dipole is[e*bohr]:
                 dx=0.0188937217358
                 dy=0.035289848783
                 dz=-0.0142242586416
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:13:54 DFT calculation took 1.764204232 seconds.
T00 ERR ... 2024-3-29 5:13:54 RPA level range [0:16]
T00 ERR ... 2024-3-29 5:13:54 GW  level range [0:16]
T00 ERR ... 2024-3-29 5:13:54 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2024-3-29 5:13:54 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 ...  Store:
T00 ERR ...  GW
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 ... 2024-3-29 5:13:54 Using 2 threads
T00 ERR ... 2024-3-29 5:13:54 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-3-29 5:13:54 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 ... 2024-3-29 5:13:54 DFT data was created by xtp
T00 ERR ... 2024-3-29 5:13:54 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-3-29 5:13:54 Filled DFT Basis of size 17
T00 ERR ... 2024-3-29 5:13:54 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-3-29 5:13:54 Filled Auxbasis of size 104
T00 ERR ... 2024-3-29 5:13:54 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:54 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:54 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:54 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-3-29 5:13:54 Calculated exchange-correlation expectation values
T00 ERR ... 2024-3-29 5:13:54 Calculated Hartree exchange contribution
T00 ERR ... 2024-3-29 5:13:54 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 ... 2024-3-29 5:13:54 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-3-29 5:13:54 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 = -0.501562 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 = +1.180337 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 ... 2024-3-29 5:13:54 Diagonalized QP Hamiltonian
T00 ERR ... 2024-3-29 5:13:54 GW calculation took 0.136635326 seconds.
T00 ERR ... 2024-3-29 5:13:54 Setup Full triplet hamiltonian
T00 ERR ... 2024-3-29 5:13:54 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:54 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:54 DPR Correction
T00 ERR ... 2024-3-29 5:13:54 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:54 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:54    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:54    1           35          1.41e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:54    2           50          8.61e-04        10.00% converged
T00 ERR ... 2024-3-29 5:13:54    3           62          2.81e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:54 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:54-----------------------------------
T00 ERR ... 2024-3-29 5:13:54- Davidson ran for 0.007318693secs.
T00 ERR ... 2024-3-29 5:13:54-----------------------------------
T00 ERR ... 2024-3-29 5:13:54 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...   T =    1 Omega = +11.591622701922 eV  lamdba = +106.97 nm <FT> = +22.7934 <K_d> = -11.2018
T00 ERR ...
T00 ERR ...   T =    2 Omega = +11.768083701889 eV  lamdba = +105.37 nm <FT> = +22.9500 <K_d> = -11.1820
T00 ERR ...
T00 ERR ...   T =    3 Omega = +11.825946546411 eV  lamdba = +104.85 nm <FT> = +22.4766 <K_d> = -10.6506
T00 ERR ...
T00 ERR ...   T =    4 Omega = +11.875435214414 eV  lamdba = +104.42 nm <FT> = +22.4540 <K_d> = -10.5785
T00 ERR ...
T00 ERR ...   T =    5 Omega = +13.657554351481 eV  lamdba = +90.79 nm <FT> = +22.2474 <K_d> = -8.5899
T00 ERR ...
T00 ERR ...   T =    6 Omega = +13.751582530029 eV  lamdba = +90.17 nm <FT> = +22.2960 <K_d> = -8.5444
T00 ERR ...
T00 ERR ...   T =    7 Omega = +13.942229649741 eV  lamdba = +88.94 nm <FT> = +22.3946 <K_d> = -8.4523
T00 ERR ...
T00 ERR ...   T =    8 Omega = +14.130018412425 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 = +14.226017803698 eV  lamdba = +87.16 nm <FT> = +22.8417 <K_d> = -8.6157
T00 ERR ...
T00 ERR ...   T =   10 Omega = +14.373871220742 eV  lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914
T00 ERR ...            HOMO-2   -> LUMO+2    : 57.1%
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:54 Setup Full singlet hamiltonian
T00 ERR ... 2024-3-29 5:13:54 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:54 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:54 DPR Correction
T00 ERR ... 2024-3-29 5:13:54 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:54 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:54    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:54    1           35          1.29e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:54    2           50          9.32e-04        40.00% converged
T00 ERR ... 2024-3-29 5:13:54    3           61          3.38e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:54 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:54-----------------------------------
T00 ERR ... 2024-3-29 5:13:54- Davidson ran for 0.00881676secs.
T00 ERR ... 2024-3-29 5:13:54-----------------------------------
T00 ERR ... 2024-3-29 5:13:54 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...   S =    1 Omega = +13.839021873090 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9784 <K_d> = -8.3602
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...   S =    2 Omega = +13.900473161880 eV  lamdba = +89.21 nm <FT> = +21.2941 <K_x> = +1.0297 <K_d> = -8.4233
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1930 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 = +13.965874301220 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 = +14.551521590708 eV  lamdba = +85.21 nm <FT> = +22.7172 <K_x> = +0.3379 <K_d> = -8.5036
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1697 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 = +14.601199370555 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 = +14.637094842539 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 = +0.0221 f = +0.0079
T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%
T00 ERR ...
T00 ERR ...   S =    7 Omega = +14.990522848015 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 = +15.014389990471 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 = +15.999102976036 eV  lamdba = +77.50 nm <FT> = +23.1687 <K_x> = +2.1895 <K_d> = -9.3590
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8962 dy = -0.8748 dz = +0.5851 |d|^2 = +1.9108 f = +0.7490
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.3%
T00 ERR ...
T00 ERR ...   S =   10 Omega = +16.031749344903 eV  lamdba = +77.35 nm <FT> = +23.2249 <K_x> = +2.2793 <K_d> = -9.4725
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4357 dy = -1.0789 dz = -0.8320 |d|^2 = +2.0461 f = +0.8037
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:54 BSE calculation took 0.01899391 seconds.
T00 ERR ... 2024-3-29 5:13:54 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:54 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:13:54 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:54 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:13:54 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:54 CG: #iterations: 3, estimated error: 4.09466171198e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0008027741751
T00 ERR ...  Total energy [hrt]= 0.001713039629
T00 ERR ... 2024-3-29 5:13:54 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:13:54 Writing checkpoint to checkpoint_iter_6.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139747e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807226
T00 ERR ... 2024-3-29 5:13:54 Region:polarregion 1 is converged deltaE=1.394087916e-05
T00 ERR ... 2024-3-29 5:13:54 --Total Energy all regions -39.72070933
T00 ERR ... 2024-3-29 5:13:54 --Inter Region SCF Iteration 7 of 50
T00 ERR ... 2024-3-29 5:13:54 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:13:54 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:13:54 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:13:54 Using 2 threads
T00 ERR ... 2024-3-29 5:13:54 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 ... 2024-3-29 5:13:54 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:13:54 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:13:54 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:13:54 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:13:54 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:13:54 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 ... 2024-3-29 5:13:54 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:13:54 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:13:54 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:13:54 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +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 ... 2024-3-29 5:13:54 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:13:54 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:13:54 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:13:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:54 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:13:54 Calculating atom density for C
T00 ERR ... 2024-3-29 5:13:55 Calculating atom density for H
T00 ERR ... 2024-3-29 5:13:55 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:55 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:13:55 Total Energy -40.1456786595
T00 ERR ... 2024-3-29 5:13:55 DIIs error 0.219656579317
T00 ERR ... 2024-3-29 5:13:55 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:55 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:13:55 Total Energy -40.1815970641
T00 ERR ... 2024-3-29 5:13:55 DIIs error 0.128764124506
T00 ERR ... 2024-3-29 5:13:55 Delta Etot -0.0359184046258
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:55 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:13:55 Total Energy -40.1980712894
T00 ERR ... 2024-3-29 5:13:55 DIIs error 0.079338060238
T00 ERR ... 2024-3-29 5:13:55 Delta Etot -0.0164742252934
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:55 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:13:56 Total Energy -40.2287320064
T00 ERR ... 2024-3-29 5:13:56 DIIs error 0.0296189713791
T00 ERR ... 2024-3-29 5:13:56 Delta Etot -0.0306607169966
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:56 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:13:56 Total Energy -40.2286241232
T00 ERR ... 2024-3-29 5:13:56 DIIs error 0.0311990138352
T00 ERR ... 2024-3-29 5:13:56 Delta Etot 0.000107883174273
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:56 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:13:56 Total Energy -40.2309754546
T00 ERR ... 2024-3-29 5:13:56 DIIs error 0.000318952654884
T00 ERR ... 2024-3-29 5:13:56 Delta Etot -0.00235133140116
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:56 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:13:56 Total Energy -40.2309757095
T00 ERR ... 2024-3-29 5:13:56 DIIs error 2.04390221079e-05
T00 ERR ... 2024-3-29 5:13:56 Delta Etot -2.54900669461e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:56 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:13:56 Total Energy -40.2309757098
T00 ERR ... 2024-3-29 5:13:56 DIIs error 1.08213101274e-05
T00 ERR ... 2024-3-29 5:13:56 Delta Etot -2.43304043579e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:56 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:13:56 Total Energy -40.2309757102
T00 ERR ... 2024-3-29 5:13:56 DIIs error 3.48776072263e-06
T00 ERR ... 2024-3-29 5:13:56 Delta Etot -3.89377419197e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:56 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:13:56 Total Energy -40.2309757102
T00 ERR ... 2024-3-29 5:13:56 DIIs error 9.08746723727e-07
T00 ERR ... 2024-3-29 5:13:56 Delta Etot -4.49773551736e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:56 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:13:56 Total Energy -40.2309757102
T00 ERR ... 2024-3-29 5:13:56 DIIs error 1.3640032664e-09
T00 ERR ... 2024-3-29 5:13:56 Delta Etot -2.99138491755e-12
T00 ERR ... 2024-3-29 5:13:56 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400327e-09
T00 ERR ... 2024-3-29 5:13:56 Final Single Point Energy -40.2309757102 Ha
T00 ERR ... 2024-3-29 5:13:56 Final Local Exc contribution -5.18429667271 Ha
T00 ERR ... 2024-3-29 5:13:56 Final Non Local Ex contribution -1.63926630408 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479503288
T00 ERR ...      1      2   -0.7122284079
T00 ERR ...      2      2   -0.4030244075
T00 ERR ...      3      2   -0.4013560033
T00 ERR ...      4      2   -0.3991119309
T00 ERR ...      5      0   +0.1607321101
T00 ERR ...      6      0   +0.2030222144
T00 ERR ...      7      0   +0.2081434572
T00 ERR ...      8      0   +0.2102867786
T00 ERR ...      9      0   +0.7241133284
T00 ERR ...     10      0   +0.7253272928
T00 ERR ...     11      0   +0.7278575504
T00 ERR ...     12      0   +1.0556253123
T00 ERR ...     13      0   +1.0854079409
T00 ERR ...     14      0   +1.0904089753
T00 ERR ...     15      0   +1.0921192259
T00 ERR ...     16      0   +1.7121060048
T00 ERR ... 2024-3-29 5:13:56 Electric Dipole is[e*bohr]:
                 dx=0.0191664306319
                 dy=0.0353304094202
                 dz=-0.0142667902909
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:13:56 DFT calculation took 1.764921568 seconds.
T00 ERR ... 2024-3-29 5:13:56 RPA level range [0:16]
T00 ERR ... 2024-3-29 5:13:56 GW  level range [0:16]
T00 ERR ... 2024-3-29 5:13:56 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2024-3-29 5:13:56 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 ...  Store:
T00 ERR ...  GW
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 ... 2024-3-29 5:13:56 Using 2 threads
T00 ERR ... 2024-3-29 5:13:56 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-3-29 5:13:56 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 ... 2024-3-29 5:13:56 DFT data was created by xtp
T00 ERR ... 2024-3-29 5:13:56 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-3-29 5:13:56 Filled DFT Basis of size 17
T00 ERR ... 2024-3-29 5:13:56 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-3-29 5:13:56 Filled Auxbasis of size 104
T00 ERR ... 2024-3-29 5:13:56 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:56 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:56 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-3-29 5:13:56 Calculated exchange-correlation expectation values
T00 ERR ... 2024-3-29 5:13:56 Calculated Hartree exchange contribution
T00 ERR ... 2024-3-29 5:13:56 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 ... 2024-3-29 5:13:56 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-3-29 5:13:56 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 = +0.335759 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 = +0.873963 DQP = +0.871691
T00 ERR ...   Level =   12 PQP = +1.294586 DQP = +1.183189
T00 ERR ...   Level =   13 PQP = +1.180318 DQP = +1.189595
T00 ERR ...   Level =   14 PQP = +1.185697 DQP = +1.191519
T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289809
T00 ERR ...   Level =   16 PQP = +1.933787 DQP = +1.947618
T00 ERR ... 2024-3-29 5:13:56 Diagonalized QP Hamiltonian
T00 ERR ... 2024-3-29 5:13:56 GW calculation took 0.136534562 seconds.
T00 ERR ... 2024-3-29 5:13:56 Setup Full triplet hamiltonian
T00 ERR ... 2024-3-29 5:13:56 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:56 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:56 DPR Correction
T00 ERR ... 2024-3-29 5:13:56 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:56 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:56    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:56    1           35          1.41e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:56    2           50          8.60e-04        10.00% converged
T00 ERR ... 2024-3-29 5:13:56    3           62          2.81e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:56 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:56-----------------------------------
T00 ERR ... 2024-3-29 5:13:56- Davidson ran for 0.007447202secs.
T00 ERR ... 2024-3-29 5:13:56-----------------------------------
T00 ERR ... 2024-3-29 5:13:56 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...   T =    1 Omega = +11.590948138085 eV  lamdba = +106.98 nm <FT> = +22.7914 <K_d> = -11.2005
T00 ERR ...
T00 ERR ...   T =    2 Omega = +11.768297558566 eV  lamdba = +105.37 nm <FT> = +22.9504 <K_d> = -11.1822
T00 ERR ...
T00 ERR ...   T =    3 Omega = +11.826607125346 eV  lamdba = +104.85 nm <FT> = +22.4804 <K_d> = -10.6538
T00 ERR ...
T00 ERR ...   T =    4 Omega = +11.875302504756 eV  lamdba = +104.42 nm <FT> = +22.4517 <K_d> = -10.5764
T00 ERR ...
T00 ERR ...   T =    5 Omega = +13.657025233240 eV  lamdba = +90.80 nm <FT> = +22.2472 <K_d> = -8.5901
T00 ERR ...
T00 ERR ...   T =    6 Omega = +13.750832863130 eV  lamdba = +90.18 nm <FT> = +22.2956 <K_d> = -8.5448
T00 ERR ...
T00 ERR ...   T =    7 Omega = +13.942847602718 eV  lamdba = +88.93 nm <FT> = +22.3950 <K_d> = -8.4521
T00 ERR ...
T00 ERR ...   T =    8 Omega = +14.129792949683 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 = +14.226230404708 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155
T00 ERR ...
T00 ERR ...   T =   10 Omega = +14.374359431945 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913
T00 ERR ...            HOMO-2   -> LUMO+2    : 56.5%
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:56 Setup Full singlet hamiltonian
T00 ERR ... 2024-3-29 5:13:56 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:56 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:56 DPR Correction
T00 ERR ... 2024-3-29 5:13:56 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:56 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:56    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:56    1           35          1.29e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:56    2           50          9.32e-04        40.00% converged
T00 ERR ... 2024-3-29 5:13:56    3           61          3.38e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:56 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:56-----------------------------------
T00 ERR ... 2024-3-29 5:13:56- Davidson ran for 0.012863357secs.
T00 ERR ... 2024-3-29 5:13:56-----------------------------------
T00 ERR ... 2024-3-29 5:13:56 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...   S =    1 Omega = +13.838742603869 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9779 <K_d> = -8.3600
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...   S =    2 Omega = +13.900151419310 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0291 <K_d> = -8.4230
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1910 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 = +13.966090966324 eV  lamdba = +88.79 nm <FT> = +21.3572 <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 = +14.551305432774 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 = +14.601181237014 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 = +14.637336086246 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 = +14.990679940380 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 = +15.014630558861 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 = +15.999045045050 eV  lamdba = +77.50 nm <FT> = +23.1685 <K_x> = +2.1889 <K_d> = -9.3583
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8950 dy = -0.8747 dz = +0.5864 |d|^2 = +1.9100 f = +0.7487
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.4%
T00 ERR ...
T00 ERR ...   S =   10 Omega = +16.031795871956 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2796 <K_d> = -9.4728
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4390 dy = +1.0806 dz = +0.8282 |d|^2 = +2.0464 f = +0.8038
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:56 BSE calculation took 0.022785863 seconds.
T00 ERR ... 2024-3-29 5:13:56 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:56 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:13:56 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:57 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:13:57 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:57 CG: #iterations: 3, estimated error: 2.04896588888e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0008093249469
T00 ERR ...  Total energy [hrt]= 0.001719590401
T00 ERR ... 2024-3-29 5:13:57 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:13:57 Writing checkpoint to checkpoint_iter_7.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559466e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681
T00 ERR ... 2024-3-29 5:13:57 Region:polarregion 1 is converged deltaE=6.550771842e-06
T00 ERR ... 2024-3-29 5:13:57 --Total Energy all regions -39.72069171
T00 ERR ... 2024-3-29 5:13:57 --Inter Region SCF Iteration 8 of 50
T00 ERR ... 2024-3-29 5:13:57 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:13:57 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:13:57 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:13:57 Using 2 threads
T00 ERR ... 2024-3-29 5:13:57 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 ... 2024-3-29 5:13:57 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:13:57 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:13:57 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:13:57 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:13:57 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:13:57 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 ... 2024-3-29 5:13:57 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:13:57 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:13:57 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:13:57 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 ... 2024-3-29 5:13:57 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:13:57 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:13:57 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:13:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:57 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:13:57 Calculating atom density for C
T00 ERR ... 2024-3-29 5:13:58 Calculating atom density for H
T00 ERR ... 2024-3-29 5:13:58 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:58 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:13:58 Total Energy -40.1456674358
T00 ERR ... 2024-3-29 5:13:58 DIIs error 0.219656572574
T00 ERR ... 2024-3-29 5:13:58 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:58 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:13:58 Total Energy -40.1815858382
T00 ERR ... 2024-3-29 5:13:58 DIIs error 0.128764125572
T00 ERR ... 2024-3-29 5:13:58 Delta Etot -0.0359184023833
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:58 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:13:58 Total Energy -40.1980600637
T00 ERR ... 2024-3-29 5:13:58 DIIs error 0.0793380619141
T00 ERR ... 2024-3-29 5:13:58 Delta Etot -0.0164742254361
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:58 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:13:58 Total Energy -40.2287207798
T00 ERR ... 2024-3-29 5:13:58 DIIs error 0.0296187555716
T00 ERR ... 2024-3-29 5:13:58 Delta Etot -0.0306607161757
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:58 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:13:58 Total Energy -40.2286128974
T00 ERR ... 2024-3-29 5:13:58 DIIs error 0.0311988005347
T00 ERR ... 2024-3-29 5:13:58 Delta Etot 0.00010788242713
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:58 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:13:58 Total Energy -40.2309642283
T00 ERR ... 2024-3-29 5:13:58 DIIs error 0.000318949140009
T00 ERR ... 2024-3-29 5:13:58 Delta Etot -0.00235133091556
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:58 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:13:58 Total Energy -40.2309644832
T00 ERR ... 2024-3-29 5:13:58 DIIs error 2.04339949365e-05
T00 ERR ... 2024-3-29 5:13:58 Delta Etot -2.54897642549e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:58 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:13:58 Total Energy -40.2309644835
T00 ERR ... 2024-3-29 5:13:58 DIIs error 1.0820814668e-05
T00 ERR ... 2024-3-29 5:13:58 Delta Etot -2.4300561563e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:58 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:13:58 Total Energy -40.2309644838
T00 ERR ... 2024-3-29 5:13:58 DIIs error 3.49441978789e-06
T00 ERR ... 2024-3-29 5:13:58 Delta Etot -3.89078991248e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:58 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:13:58 Total Energy -40.2309644839
T00 ERR ... 2024-3-29 5:13:58 DIIs error 9.09133214813e-07
T00 ERR ... 2024-3-29 5:13:58 Delta Etot -4.52331505585e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:58 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:13:59 Total Energy -40.2309644839
T00 ERR ... 2024-3-29 5:13:59 DIIs error 1.3633809216e-09
T00 ERR ... 2024-3-29 5:13:59 Delta Etot -2.97006863548e-12
T00 ERR ... 2024-3-29 5:13:59 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36338092e-09
T00 ERR ... 2024-3-29 5:13:59 Final Single Point Energy -40.2309644839 Ha
T00 ERR ... 2024-3-29 5:13:59 Final Local Exc contribution -5.18429664439 Ha
T00 ERR ... 2024-3-29 5:13:59 Final Non Local Ex contribution -1.63926629433 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479491943
T00 ERR ...      1      2   -0.7122273235
T00 ERR ...      2      2   -0.4030266702
T00 ERR ...      3      2   -0.4013525153
T00 ERR ...      4      2   -0.3991098050
T00 ERR ...      5      0   +0.1607314335
T00 ERR ...      6      0   +0.2030165024
T00 ERR ...      7      0   +0.2081532088
T00 ERR ...      8      0   +0.2102886357
T00 ERR ...      9      0   +0.7241146280
T00 ERR ...     10      0   +0.7253273949
T00 ERR ...     11      0   +0.7278593626
T00 ERR ...     12      0   +1.0556248203
T00 ERR ...     13      0   +1.0854035493
T00 ERR ...     14      0   +1.0904185659
T00 ERR ...     15      0   +1.0921194594
T00 ERR ...     16      0   +1.7121072410
T00 ERR ... 2024-3-29 5:13:59 Electric Dipole is[e*bohr]:
                 dx=0.0192977061247
                 dy=0.0353471737007
                 dz=-0.0142862509553
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:13:59 DFT calculation took 1.874141324 seconds.
T00 ERR ... 2024-3-29 5:13:59 RPA level range [0:16]
T00 ERR ... 2024-3-29 5:13:59 GW  level range [0:16]
T00 ERR ... 2024-3-29 5:13:59 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2024-3-29 5:13:59 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 ...  Store:
T00 ERR ...  GW
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 ... 2024-3-29 5:13:59 Using 2 threads
T00 ERR ... 2024-3-29 5:13:59 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-3-29 5:13:59 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 ... 2024-3-29 5:13:59 DFT data was created by xtp
T00 ERR ... 2024-3-29 5:13:59 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-3-29 5:13:59 Filled DFT Basis of size 17
T00 ERR ... 2024-3-29 5:13:59 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-3-29 5:13:59 Filled Auxbasis of size 104
T00 ERR ... 2024-3-29 5:13:59 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:59 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:13:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:59 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-3-29 5:13:59 Calculated exchange-correlation expectation values
T00 ERR ... 2024-3-29 5:13:59 Calculated Hartree exchange contribution
T00 ERR ... 2024-3-29 5:13:59 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 ... 2024-3-29 5:13:59 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-3-29 5:13:59 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 ... 2024-3-29 5:13:59 Diagonalized QP Hamiltonian
T00 ERR ... 2024-3-29 5:13:59 GW calculation took 0.131441514 seconds.
T00 ERR ... 2024-3-29 5:13:59 Setup Full triplet hamiltonian
T00 ERR ... 2024-3-29 5:13:59 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:59 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:59 DPR Correction
T00 ERR ... 2024-3-29 5:13:59 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:59 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:59    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:59    1           35          1.41e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:59    2           50          8.59e-04        10.00% converged
T00 ERR ... 2024-3-29 5:13:59    3           62          2.81e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:59 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:59-----------------------------------
T00 ERR ... 2024-3-29 5:13:59- Davidson ran for 0.007442805secs.
T00 ERR ... 2024-3-29 5:13:59-----------------------------------
T00 ERR ... 2024-3-29 5:13:59 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...   T =    1 Omega = +11.590627550521 eV  lamdba = +106.98 nm <FT> = +22.7905 <K_d> = -11.2000
T00 ERR ...
T00 ERR ...   T =    2 Omega = +11.768399831501 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822
T00 ERR ...
T00 ERR ...   T =    3 Omega = +11.826923914523 eV  lamdba = +104.85 nm <FT> = +22.4823 <K_d> = -10.6554
T00 ERR ...
T00 ERR ...   T =    4 Omega = +11.875230259540 eV  lamdba = +104.42 nm <FT> = +22.4505 <K_d> = -10.5753
T00 ERR ...
T00 ERR ...   T =    5 Omega = +13.656776293482 eV  lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903
T00 ERR ...
T00 ERR ...   T =    6 Omega = +13.750474335853 eV  lamdba = +90.18 nm <FT> = +22.2954 <K_d> = -8.5449
T00 ERR ...
T00 ERR ...   T =    7 Omega = +13.943140574725 eV  lamdba = +88.93 nm <FT> = +22.3951 <K_d> = -8.4520
T00 ERR ...
T00 ERR ...   T =    8 Omega = +14.129689426818 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 = +14.226327654070 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155
T00 ERR ...
T00 ERR ...   T =   10 Omega = +14.374586671074 eV  lamdba = +86.26 nm <FT> = +22.8659 <K_d> = -8.4913
T00 ERR ...            HOMO-2   -> LUMO+2    : 56.2%
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:59 Setup Full singlet hamiltonian
T00 ERR ... 2024-3-29 5:13:59 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:13:59 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:13:59 DPR Correction
T00 ERR ... 2024-3-29 5:13:59 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:13:59 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:13:59    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:13:59    1           35          1.29e-02         0.00% converged
T00 ERR ... 2024-3-29 5:13:59    2           50          9.32e-04        40.00% converged
T00 ERR ... 2024-3-29 5:13:59    3           61          3.38e-05        100.00% converged
T00 ERR ... 2024-3-29 5:13:59 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:13:59-----------------------------------
T00 ERR ... 2024-3-29 5:13:59- Davidson ran for 0.008111849secs.
T00 ERR ... 2024-3-29 5:13:59-----------------------------------
T00 ERR ... 2024-3-29 5:13:59 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...   S =    1 Omega = +13.838611776691 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 = +0.3396 |d|^2 = +0.5639 f = +0.1912
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...   S =    2 Omega = +13.899998164265 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 = -0.4731 |d|^2 = +0.6515 f = +0.2219
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
T00 ERR ...
T00 ERR ...   S =    3 Omega = +13.966194038942 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 = +14.551205121971 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 = +14.601169987715 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 = +14.637446478204 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 = +14.990749664800 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 = +15.014741423125 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 = +0.0439 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 = +15.999016575603 eV  lamdba = +77.50 nm <FT> = +23.1684 <K_x> = +2.1887 <K_d> = -9.3580
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8944 dy = -0.8747 dz = +0.5871 |d|^2 = +1.9096 f = +0.7485
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.4%
T00 ERR ...
T00 ERR ...   S =   10 Omega = +16.031813694298 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038
T00 ERR ...
T00 ERR ... 2024-3-29 5:13:59 BSE calculation took 0.018554924 seconds.
T00 ERR ... 2024-3-29 5:13:59 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:59 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:13:59 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:13:59 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:13:59 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:13:59 CG: #iterations: 2, estimated error: 2.73665623754e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0008124374894
T00 ERR ...  Total energy [hrt]= 0.001722702944
T00 ERR ... 2024-3-29 5:13:59 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:13:59 Writing checkpoint to checkpoint_iter_8.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497989e-06 RMS Dmat=0.0003010438462 MaxDmat=0.001733243491
T00 ERR ... 2024-3-29 5:13:59 Region:polarregion 1 is converged deltaE=3.11254254e-06
T00 ERR ... 2024-3-29 5:13:59 --Total Energy all regions -39.72068217
T00 ERR ... 2024-3-29 5:13:59 --Inter Region SCF Iteration 9 of 50
T00 ERR ... 2024-3-29 5:13:59 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:13:59 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:13:59 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:13:59 Using 2 threads
T00 ERR ... 2024-3-29 5:13:59 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 ... 2024-3-29 5:13:59 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:13:59 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:13:59 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:13:59 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:13:59 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:13:59 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 ... 2024-3-29 5:13:59 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:13:59 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:13:59 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:13:59 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 +0.0014
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 ... 2024-3-29 5:13:59 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:13:59 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:13:59 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:13:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:13:59 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:13:59 Calculating atom density for C
T00 ERR ... 2024-3-29 5:14:0 Calculating atom density for H
T00 ERR ... 2024-3-29 5:14:0 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:0 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:14:0 Total Energy -40.145662034
T00 ERR ... 2024-3-29 5:14:0 DIIs error 0.219656569436
T00 ERR ... 2024-3-29 5:14:0 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:0 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:14:0 Total Energy -40.1815804354
T00 ERR ... 2024-3-29 5:14:0 DIIs error 0.128764126108
T00 ERR ... 2024-3-29 5:14:0 Delta Etot -0.035918401391
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:0 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:14:0 Total Energy -40.1980546609
T00 ERR ... 2024-3-29 5:14:0 DIIs error 0.0793380627148
T00 ERR ... 2024-3-29 5:14:0 Delta Etot -0.0164742255418
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:0 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:14:0 Total Energy -40.2287153768
T00 ERR ... 2024-3-29 5:14:0 DIIs error 0.0296186506909
T00 ERR ... 2024-3-29 5:14:0 Delta Etot -0.0306607158464
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:0 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:14:0 Total Energy -40.2286074947
T00 ERR ... 2024-3-29 5:14:0 DIIs error 0.0311986969051
T00 ERR ... 2024-3-29 5:14:0 Delta Etot 0.000107882067397
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:0 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:14:1 Total Energy -40.2309588254
T00 ERR ... 2024-3-29 5:14:1 DIIs error 0.000318947444569
T00 ERR ... 2024-3-29 5:14:1 Delta Etot -0.00235133068768
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:1 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:14:1 Total Energy -40.2309590803
T00 ERR ... 2024-3-29 5:14:1 DIIs error 2.04315894858e-05
T00 ERR ... 2024-3-29 5:14:1 Delta Etot -2.54895930141e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:1 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:14:1 Total Energy -40.2309590805
T00 ERR ... 2024-3-29 5:14:1 DIIs error 1.08205770037e-05
T00 ERR ... 2024-3-29 5:14:1 Delta Etot -2.43048248194e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:1 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:14:1 Total Energy -40.2309590809
T00 ERR ... 2024-3-29 5:14:1 DIIs error 3.4975992707e-06
T00 ERR ... 2024-3-29 5:14:1 Delta Etot -3.88943988128e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:1 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:14:1 Total Energy -40.2309590809
T00 ERR ... 2024-3-29 5:14:1 DIIs error 9.0931548435e-07
T00 ERR ... 2024-3-29 5:14:1 Delta Etot -4.52047288491e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:1 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:14:1 Total Energy -40.230959081
T00 ERR ... 2024-3-29 5:14:1 DIIs error 1.36307614993e-09
T00 ERR ... 2024-3-29 5:14:1 Delta Etot -3.02691205434e-12
T00 ERR ... 2024-3-29 5:14:1 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36307615e-09
T00 ERR ... 2024-3-29 5:14:1 Final Single Point Energy -40.230959081 Ha
T00 ERR ... 2024-3-29 5:14:1 Final Local Exc contribution -5.18429663115 Ha
T00 ERR ... 2024-3-29 5:14:1 Final Non Local Ex contribution -1.63926628975 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479486478
T00 ERR ...      1      2   -0.7122268012
T00 ERR ...      2      2   -0.4030277351
T00 ERR ...      3      2   -0.4013508429
T00 ERR ...      4      2   -0.3991087981
T00 ERR ...      5      0   +0.1607311204
T00 ERR ...      6      0   +0.2030138024
T00 ERR ...      7      0   +0.2081578781
T00 ERR ...      8      0   +0.2102894921
T00 ERR ...      9      0   +0.7241152529
T00 ERR ...     10      0   +0.7253274426
T00 ERR ...     11      0   +0.7278602375
T00 ERR ...     12      0   +1.0556245950
T00 ERR ...     13      0   +1.0854014744
T00 ERR ...     14      0   +1.0904231683
T00 ERR ...     15      0   +1.0921195357
T00 ERR ...     16      0   +1.7121078357
T00 ERR ... 2024-3-29 5:14:1 Electric Dipole is[e*bohr]:
                 dx=0.0193606710084
                 dy=0.0353547140009
                 dz=-0.0142953891774
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:14:1 DFT calculation took 1.774463975 seconds.
T00 ERR ... 2024-3-29 5:14:1 RPA level range [0:16]
T00 ERR ... 2024-3-29 5:14:1 GW  level range [0:16]
T00 ERR ... 2024-3-29 5:14:1 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2024-3-29 5:14:1 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 ...  Store:
T00 ERR ...  GW
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 ... 2024-3-29 5:14:1 Using 2 threads
T00 ERR ... 2024-3-29 5:14:1 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-3-29 5:14:1 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 ... 2024-3-29 5:14:1 DFT data was created by xtp
T00 ERR ... 2024-3-29 5:14:1 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-3-29 5:14:1 Filled DFT Basis of size 17
T00 ERR ... 2024-3-29 5:14:1 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-3-29 5:14:1 Filled Auxbasis of size 104
T00 ERR ... 2024-3-29 5:14:1 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:14:1 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:14:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:14:1 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-3-29 5:14:1 Calculated exchange-correlation expectation values
T00 ERR ... 2024-3-29 5:14:1 Calculated Hartree exchange contribution
T00 ERR ... 2024-3-29 5:14:1 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 ... 2024-3-29 5:14:1 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-3-29 5:14:1 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 ... 2024-3-29 5:14:1 Diagonalized QP Hamiltonian
T00 ERR ... 2024-3-29 5:14:1 GW calculation took 0.132231323 seconds.
T00 ERR ... 2024-3-29 5:14:1 Setup Full triplet hamiltonian
T00 ERR ... 2024-3-29 5:14:1 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:14:1 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:14:1 DPR Correction
T00 ERR ... 2024-3-29 5:14:1 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:14:1 iter       Search Space    Norm
T00 ERR ... 2024-3-29 5:14:1    0           20   1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:14:1    1           35   1.41e-02         0.00% converged
T00 ERR ... 2024-3-29 5:14:1    2           50   8.59e-04        10.00% converged
T00 ERR ... 2024-3-29 5:14:1    3           62   2.81e-05        100.00% converged
T00 ERR ... 2024-3-29 5:14:1 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:14:1-----------------------------------
T00 ERR ... 2024-3-29 5:14:1- Davidson ran for 0.007326257secs.
T00 ERR ... 2024-3-29 5:14:1-----------------------------------
T00 ERR ... 2024-3-29 5:14:1 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...   T =    1 Omega = +11.590450210929 eV  lamdba = +106.98 nm <FT> = +22.7900 <K_d> = -11.1996
T00 ERR ...
T00 ERR ...   T =    2 Omega = +11.768436915408 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823
T00 ERR ...
T00 ERR ...   T =    3 Omega = +11.827074595569 eV  lamdba = +104.84 nm <FT> = +22.4832 <K_d> = -10.6561
T00 ERR ...
T00 ERR ...   T =    4 Omega = +11.875195227655 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748
T00 ERR ...
T00 ERR ...   T =    5 Omega = +13.656657594868 eV  lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903
T00 ERR ...
T00 ERR ...   T =    6 Omega = +13.750297371879 eV  lamdba = +90.18 nm <FT> = +22.2953 <K_d> = -8.5450
T00 ERR ...
T00 ERR ...   T =    7 Omega = +13.943259371057 eV  lamdba = +88.93 nm <FT> = +22.3952 <K_d> = -8.4520
T00 ERR ...
T00 ERR ...   T =    8 Omega = +14.129640172461 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 = +14.226372414743 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ...   T =   10 Omega = +14.374676546668 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:1 Setup Full singlet hamiltonian
T00 ERR ... 2024-3-29 5:14:1 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:14:1 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:14:1 DPR Correction
T00 ERR ... 2024-3-29 5:14:1 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:14:1 iter       Search Space    Norm
T00 ERR ... 2024-3-29 5:14:1    0           20   1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:14:1    1           35   1.29e-02         0.00% converged
T00 ERR ... 2024-3-29 5:14:1    2           50   9.32e-04        40.00% converged
T00 ERR ... 2024-3-29 5:14:1    3           61   3.38e-05        100.00% converged
T00 ERR ... 2024-3-29 5:14:1 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:14:1-----------------------------------
T00 ERR ... 2024-3-29 5:14:1- Davidson ran for 0.008205463secs.
T00 ERR ... 2024-3-29 5:14:1-----------------------------------
T00 ERR ... 2024-3-29 5:14:1 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...   S =    1 Omega = +13.838549782372 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 = -0.4089 dz = +0.3397 |d|^2 = +0.5638 f = +0.1911
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...   S =    2 Omega = +13.899924493520 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 = +13.966211980022 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 = +0.6421 |d|^2 = +0.9014 f = +0.3084
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
T00 ERR ...
T00 ERR ...   S =    4 Omega = +14.551152045788 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 = +14.601152862158 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 = +0.0656 f = +0.0234
T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%
T00 ERR ...
T00 ERR ...   S =    6 Omega = +14.637499005977 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 = -0.0280 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 = +14.990772476224 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 = +0.0878 dz = +0.0594 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ...   S =    8 Omega = +15.014770780725 eV  lamdba = +82.59 nm <FT> = +22.9068 <K_x> = +0.6670 <K_d> = -8.5591
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0179 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 = +15.998982402875 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 = -0.8746 dz = +0.5875 |d|^2 = +1.9094 f = +0.7484
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.4%
T00 ERR ...
T00 ERR ...   S =   10 Omega = +16.031811994956 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:1 BSE calculation took 0.018119995 seconds.
T00 ERR ... 2024-3-29 5:14:1 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:14:1 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:14:1 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:14:1 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:14:1 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:14:1 CG: #iterations: 1, estimated error: 4.81073266976e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0008138909845
T00 ERR ...  Total energy [hrt]= 0.001724156439
T00 ERR ... 2024-3-29 5:14:1 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:14:1 Writing checkpoint to checkpoint_iter_9.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694246e-06 RMS Dmat=0.0001436156627 MaxDmat=0.00082678158
T00 ERR ... 2024-3-29 5:14:2 Region:polarregion 1 is converged deltaE=1.453495102e-06
T00 ERR ... 2024-3-29 5:14:2 --Total Energy all regions -39.7206776
T00 ERR ... 2024-3-29 5:14:2 --Inter Region SCF Iteration 10 of 50
T00 ERR ... 2024-3-29 5:14:2 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:14:2 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:14:2 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:14:2 Using 2 threads
T00 ERR ... 2024-3-29 5:14:2 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 ... 2024-3-29 5:14:2 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:14:2 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:14:2 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:14:2 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:14:2 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:14:2 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 ... 2024-3-29 5:14:2 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:14:2 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:14:2 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:14:2 1350 External sites
T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +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 ... 2024-3-29 5:14:2 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:14:2 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:14:2 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:14:2 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:14:2 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:14:2 Calculating atom density for C
T00 ERR ... 2024-3-29 5:14:2 Calculating atom density for H
T00 ERR ... 2024-3-29 5:14:2 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:2 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:14:3 Total Energy -40.1456604338
T00 ERR ... 2024-3-29 5:14:3 DIIs error 0.219656568785
T00 ERR ... 2024-3-29 5:14:3 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:3 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:14:3 Total Energy -40.1815788354
T00 ERR ... 2024-3-29 5:14:3 DIIs error 0.128764126716
T00 ERR ... 2024-3-29 5:14:3 Delta Etot -0.035918401647
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:3 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:14:3 Total Energy -40.1980530614
T00 ERR ... 2024-3-29 5:14:3 DIIs error 0.0793380631784
T00 ERR ... 2024-3-29 5:14:3 Delta Etot -0.0164742259409
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:3 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:14:3 Total Energy -40.2287137776
T00 ERR ... 2024-3-29 5:14:3 DIIs error 0.0296185989468
T00 ERR ... 2024-3-29 5:14:3 Delta Etot -0.0306607162725
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:3 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:14:3 Total Energy -40.2286058958
T00 ERR ... 2024-3-29 5:14:3 DIIs error 0.0311986456688
T00 ERR ... 2024-3-29 5:14:3 Delta Etot 0.000107881870221
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:3 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:14:3 Total Energy -40.2309572264
T00 ERR ... 2024-3-29 5:14:3 DIIs error 0.000318946537665
T00 ERR ... 2024-3-29 5:14:3 Delta Etot -0.00235133061727
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:3 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:14:3 Total Energy -40.2309574813
T00 ERR ... 2024-3-29 5:14:3 DIIs error 2.04304566535e-05
T00 ERR ... 2024-3-29 5:14:3 Delta Etot -2.54895077489e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:3 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:14:3 Total Energy -40.2309574815
T00 ERR ... 2024-3-29 5:14:3 DIIs error 1.08204647826e-05
T00 ERR ... 2024-3-29 5:14:3 Delta Etot -2.42984299348e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:3 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:14:3 Total Energy -40.2309574819
T00 ERR ... 2024-3-29 5:14:3 DIIs error 3.49909558466e-06
T00 ERR ... 2024-3-29 5:14:3 Delta Etot -3.889368827e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:3 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:14:3 Total Energy -40.230957482
T00 ERR ... 2024-3-29 5:14:3 DIIs error 9.09400779044e-07
T00 ERR ... 2024-3-29 5:14:3 Delta Etot -4.52970994047e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:3 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:14:3 Total Energy -40.230957482
T00 ERR ... 2024-3-29 5:14:3 DIIs error 1.36295154421e-09
T00 ERR ... 2024-3-29 5:14:3 Delta Etot -2.99849034491e-12
T00 ERR ... 2024-3-29 5:14:3 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36295154e-09
T00 ERR ... 2024-3-29 5:14:3 Final Single Point Energy -40.230957482 Ha
T00 ERR ... 2024-3-29 5:14:3 Final Local Exc contribution -5.18429662622 Ha
T00 ERR ... 2024-3-29 5:14:3 Final Non Local Ex contribution -1.63926628795 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479484809
T00 ERR ...      1      2   -0.7122266479
T00 ERR ...      2      2   -0.4030283267
T00 ERR ...      3      2   -0.4013501404
T00 ERR ...      4      2   -0.3991084240
T00 ERR ...      5      0   +0.1607308880
T00 ERR ...      6      0   +0.2030124479
T00 ERR ...      7      0   +0.2081600197
T00 ERR ...      8      0   +0.2102897719
T00 ERR ...      9      0   +0.7241154627
T00 ERR ...     10      0   +0.7253273670
T00 ERR ...     11      0   +0.7278605472
T00 ERR ...     12      0   +1.0556244001
T00 ERR ...     13      0   +1.0854004157
T00 ERR ...     14      0   +1.0904252837
T00 ERR ...     15      0   +1.0921194365
T00 ERR ...     16      0   +1.7121080246
T00 ERR ... 2024-3-29 5:14:3 Electric Dipole is[e*bohr]:
                 dx=0.0193908901714
                 dy=0.0353579235205
                 dz=-0.0142991897414
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:14:3 DFT calculation took 1.772691718 seconds.
T00 ERR ... 2024-3-29 5:14:3 RPA level range [0:16]
T00 ERR ... 2024-3-29 5:14:3 GW  level range [0:16]
T00 ERR ... 2024-3-29 5:14:3 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2024-3-29 5:14:3 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 ...  Store:
T00 ERR ...  GW
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 ... 2024-3-29 5:14:3 Using 2 threads
T00 ERR ... 2024-3-29 5:14:3 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-3-29 5:14:3 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 ... 2024-3-29 5:14:3 DFT data was created by xtp
T00 ERR ... 2024-3-29 5:14:3 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-3-29 5:14:3 Filled DFT Basis of size 17
T00 ERR ... 2024-3-29 5:14:3 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-3-29 5:14:3 Filled Auxbasis of size 104
T00 ERR ... 2024-3-29 5:14:3 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:14:3 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:14:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:14:3 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-3-29 5:14:3 Calculated exchange-correlation expectation values
T00 ERR ... 2024-3-29 5:14:3 Calculated Hartree exchange contribution
T00 ERR ... 2024-3-29 5:14:3 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 ... 2024-3-29 5:14:3 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-3-29 5:14:3 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 = +0.335774 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 = +1.180297 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 ... 2024-3-29 5:14:3 Diagonalized QP Hamiltonian
T00 ERR ... 2024-3-29 5:14:3 GW calculation took 0.131750449 seconds.
T00 ERR ... 2024-3-29 5:14:3 Setup Full triplet hamiltonian
T00 ERR ... 2024-3-29 5:14:3 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:14:3 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:14:3 DPR Correction
T00 ERR ... 2024-3-29 5:14:3 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:14:3 iter       Search Space    Norm
T00 ERR ... 2024-3-29 5:14:3    0           20   1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:14:3    1           35   1.41e-02         0.00% converged
T00 ERR ... 2024-3-29 5:14:3    2           50   8.59e-04        10.00% converged
T00 ERR ... 2024-3-29 5:14:3    3           62   2.81e-05        100.00% converged
T00 ERR ... 2024-3-29 5:14:3 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:14:3-----------------------------------
T00 ERR ... 2024-3-29 5:14:3- Davidson ran for 0.007416185secs.
T00 ERR ... 2024-3-29 5:14:3-----------------------------------
T00 ERR ... 2024-3-29 5:14:3 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...   T =    1 Omega = +11.590378251002 eV  lamdba = +106.99 nm <FT> = +22.7898 <K_d> = -11.1995
T00 ERR ...
T00 ERR ...   T =    2 Omega = +11.768459600268 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823
T00 ERR ...
T00 ERR ...   T =    3 Omega = +11.827147917114 eV  lamdba = +104.84 nm <FT> = +22.4836 <K_d> = -10.6565
T00 ERR ...
T00 ERR ...   T =    4 Omega = +11.875176908406 eV  lamdba = +104.42 nm <FT> = +22.4497 <K_d> = -10.5745
T00 ERR ...
T00 ERR ...   T =    5 Omega = +13.656602547567 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903
T00 ERR ...
T00 ERR ...   T =    6 Omega = +13.750216636576 eV  lamdba = +90.18 nm <FT> = +22.2953 <K_d> = -8.5451
T00 ERR ...
T00 ERR ...   T =    7 Omega = +13.943325046028 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
T00 ERR ...
T00 ERR ...   T =    8 Omega = +14.129617129980 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 = +14.226395150804 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ...   T =   10 Omega = +14.374727953325 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:3 Setup Full singlet hamiltonian
T00 ERR ... 2024-3-29 5:14:3 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:14:3 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:14:3 DPR Correction
T00 ERR ... 2024-3-29 5:14:3 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:14:3 iter       Search Space    Norm
T00 ERR ... 2024-3-29 5:14:3    0           20   1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:14:3    1           35   1.29e-02         0.00% converged
T00 ERR ... 2024-3-29 5:14:3    2           50   9.32e-04        40.00% converged
T00 ERR ... 2024-3-29 5:14:3    3           61   3.38e-05        100.00% converged
T00 ERR ... 2024-3-29 5:14:3 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:14:3-----------------------------------
T00 ERR ... 2024-3-29 5:14:3- Davidson ran for 0.008071344secs.
T00 ERR ... 2024-3-29 5:14:3-----------------------------------
T00 ERR ... 2024-3-29 5:14:3 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...   S =    1 Omega = +13.838520845897 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 = -0.3397 |d|^2 = +0.5637 f = +0.1911
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...   S =    2 Omega = +13.899890198139 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 = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
T00 ERR ...
T00 ERR ...   S =    3 Omega = +13.966235210321 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 = -0.6421 |d|^2 = +0.9015 f = +0.3085
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
T00 ERR ...
T00 ERR ...   S =    4 Omega = +14.551129761586 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 = +14.601150360765 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 = +14.637524140370 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 = +14.990787877179 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 = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ...   S =    8 Omega = +15.014795400448 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 = +15.998976143326 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3578
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 = +16.031815738035 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 = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:3 BSE calculation took 0.018033594 seconds.
T00 ERR ... 2024-3-29 5:14:3 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:14:3 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:14:3 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:14:4 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:14:4 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:14:4 CG: #iterations: 1, estimated error: 2.35101934076e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0008146013497
T00 ERR ...  Total energy [hrt]= 0.001724866804
T00 ERR ... 2024-3-29 5:14:4 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:14:4 Writing checkpoint to checkpoint_iter_10.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845545e-07 RMS Dmat=6.754438197e-05 MaxDmat=0.0003882751716
T00 ERR ... 2024-3-29 5:14:4 Region:polarregion 1 is converged deltaE=7.103651351e-07
T00 ERR ... 2024-3-29 5:14:4 --Total Energy all regions -39.72067635
T00 ERR ... 2024-3-29 5:14:4 --Inter Region SCF Iteration 11 of 50
T00 ERR ... 2024-3-29 5:14:4 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:14:4 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:14:4 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:14:4 Using 2 threads
T00 ERR ... 2024-3-29 5:14:4 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 ... 2024-3-29 5:14:4 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:14:4 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:14:4 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:14:4 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:14:4 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:14:4 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 ... 2024-3-29 5:14:4 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:14:4 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:14:4 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:14:4 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 ... 2024-3-29 5:14:4 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:14:4 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:14:4 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:14:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:14:4 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:14:4 Calculating atom density for C
T00 ERR ... 2024-3-29 5:14:5 Calculating atom density for H
T00 ERR ... 2024-3-29 5:14:5 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:5 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:14:5 Total Energy -40.1456588366
T00 ERR ... 2024-3-29 5:14:5 DIIs error 0.219656567759
T00 ERR ... 2024-3-29 5:14:5 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:5 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:14:5 Total Energy -40.1815772378
T00 ERR ... 2024-3-29 5:14:5 DIIs error 0.1287641267
T00 ERR ... 2024-3-29 5:14:5 Delta Etot -0.0359184011559
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:5 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:14:5 Total Energy -40.1980514636
T00 ERR ... 2024-3-29 5:14:5 DIIs error 0.0793380633235
T00 ERR ... 2024-3-29 5:14:5 Delta Etot -0.0164742258369
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:5 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:14:5 Total Energy -40.2287121796
T00 ERR ... 2024-3-29 5:14:5 DIIs error 0.0296185737691
T00 ERR ... 2024-3-29 5:14:5 Delta Etot -0.0306607159856
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:5 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:14:5 Total Energy -40.2286042978
T00 ERR ... 2024-3-29 5:14:5 DIIs error 0.0311986208618
T00 ERR ... 2024-3-29 5:14:5 Delta Etot 0.000107881798897
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:5 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:14:5 Total Energy -40.2309556284
T00 ERR ... 2024-3-29 5:14:5 DIIs error 0.00031894618205
T00 ERR ... 2024-3-29 5:14:5 Delta Etot -0.0023513305518
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:5 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:14:5 Total Energy -40.2309558832
T00 ERR ... 2024-3-29 5:14:5 DIIs error 2.04299058867e-05
T00 ERR ... 2024-3-29 5:14:5 Delta Etot -2.54894708007e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:5 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:14:5 Total Energy -40.2309558835
T00 ERR ... 2024-3-29 5:14:5 DIIs error 1.08204104775e-05
T00 ERR ... 2024-3-29 5:14:5 Delta Etot -2.42984299348e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:5 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:14:6 Total Energy -40.2309558839
T00 ERR ... 2024-3-29 5:14:6 DIIs error 3.49982304457e-06
T00 ERR ... 2024-3-29 5:14:6 Delta Etot -3.88808985008e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:6 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:14:6 Total Energy -40.2309558839
T00 ERR ... 2024-3-29 5:14:6 DIIs error 9.09442042337e-07
T00 ERR ... 2024-3-29 5:14:6 Delta Etot -4.54036808151e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:6 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:14:6 Total Energy -40.2309558839
T00 ERR ... 2024-3-29 5:14:6 DIIs error 1.36281686296e-09
T00 ERR ... 2024-3-29 5:14:6 Delta Etot -2.97006863548e-12
T00 ERR ... 2024-3-29 5:14:6 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281686e-09
T00 ERR ... 2024-3-29 5:14:6 Final Single Point Energy -40.2309558839 Ha
T00 ERR ... 2024-3-29 5:14:6 Final Local Exc contribution -5.18429662278 Ha
T00 ERR ... 2024-3-29 5:14:6 Final Non Local Ex contribution -1.6392662868 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479483211
T00 ERR ...      1      2   -0.7122264930
T00 ERR ...      2      2   -0.4030285345
T00 ERR ...      3      2   -0.4013497202
T00 ERR ...      4      2   -0.3991081614
T00 ERR ...      5      0   +0.1607308508
T00 ERR ...      6      0   +0.2030118659
T00 ERR ...      7      0   +0.2081611298
T00 ERR ...      8      0   +0.2102899897
T00 ERR ...      9      0   +0.7241156443
T00 ERR ...     10      0   +0.7253274160
T00 ERR ...     11      0   +0.7278607800
T00 ERR ...     12      0   +1.0556243848
T00 ERR ...     13      0   +1.0853999782
T00 ERR ...     14      0   +1.0904263813
T00 ERR ...     15      0   +1.0921194728
T00 ERR ...     16      0   +1.7121081955
T00 ERR ... 2024-3-29 5:14:6 Electric Dipole is[e*bohr]:
                 dx=0.0194054623401
                 dy=0.035359538859
                 dz=-0.0143011207828
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:14:6 DFT calculation took 1.770678537 seconds.
T00 ERR ... 2024-3-29 5:14:6 RPA level range [0:16]
T00 ERR ... 2024-3-29 5:14:6 GW  level range [0:16]
T00 ERR ... 2024-3-29 5:14:6 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2024-3-29 5:14:6 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 ...  Store:
T00 ERR ...  GW
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 ... 2024-3-29 5:14:6 Using 2 threads
T00 ERR ... 2024-3-29 5:14:6 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-3-29 5:14:6 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 ... 2024-3-29 5:14:6 DFT data was created by xtp
T00 ERR ... 2024-3-29 5:14:6 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-3-29 5:14:6 Filled DFT Basis of size 17
T00 ERR ... 2024-3-29 5:14:6 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-3-29 5:14:6 Filled Auxbasis of size 104
T00 ERR ... 2024-3-29 5:14:6 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:14:6 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:14:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:14:6 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-3-29 5:14:6 Calculated exchange-correlation expectation values
T00 ERR ... 2024-3-29 5:14:6 Calculated Hartree exchange contribution
T00 ERR ... 2024-3-29 5:14:6 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 = -0.4013 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 ... 2024-3-29 5:14:6 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-3-29 5:14:6 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 = -0.501549 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 = +0.335775 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 = +1.294580 DQP = +1.183178
T00 ERR ...   Level =   13 PQP = +1.180307 DQP = +1.189614
T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191513
T00 ERR ...   Level =   15 PQP = +1.187297 DQP = +1.289810
T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619
T00 ERR ... 2024-3-29 5:14:6 Diagonalized QP Hamiltonian
T00 ERR ... 2024-3-29 5:14:6 GW calculation took 0.134015113 seconds.
T00 ERR ... 2024-3-29 5:14:6 Setup Full triplet hamiltonian
T00 ERR ... 2024-3-29 5:14:6 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:14:6 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:14:6 DPR Correction
T00 ERR ... 2024-3-29 5:14:6 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:14:6 iter       Search Space    Norm
T00 ERR ... 2024-3-29 5:14:6    0           20   1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:14:6    1           35   1.41e-02         0.00% converged
T00 ERR ... 2024-3-29 5:14:6    2           50   8.59e-04        10.00% converged
T00 ERR ... 2024-3-29 5:14:6    3           62   2.81e-05        100.00% converged
T00 ERR ... 2024-3-29 5:14:6 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:14:6-----------------------------------
T00 ERR ... 2024-3-29 5:14:6- Davidson ran for 0.007253231secs.
T00 ERR ... 2024-3-29 5:14:6-----------------------------------
T00 ERR ... 2024-3-29 5:14:6 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...   T =    1 Omega = +11.590344971899 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994
T00 ERR ...
T00 ERR ...   T =    2 Omega = +11.768470634381 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824
T00 ERR ...
T00 ERR ...   T =    3 Omega = +11.827182819547 eV  lamdba = +104.84 nm <FT> = +22.4838 <K_d> = -10.6567
T00 ERR ...
T00 ERR ...   T =    4 Omega = +11.875166718334 eV  lamdba = +104.42 nm <FT> = +22.4496 <K_d> = -10.5744
T00 ERR ...
T00 ERR ...   T =    5 Omega = +13.656575507219 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903
T00 ERR ...
T00 ERR ...   T =    6 Omega = +13.750177897104 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451
T00 ERR ...
T00 ERR ...   T =    7 Omega = +13.943357642800 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
T00 ERR ...
T00 ERR ...   T =    8 Omega = +14.129606648007 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 = +14.226405980500 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ...   T =   10 Omega = +14.374752757973 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:6 Setup Full singlet hamiltonian
T00 ERR ... 2024-3-29 5:14:6 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:14:6 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:14:6 DPR Correction
T00 ERR ... 2024-3-29 5:14:6 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:14:6 iter       Search Space    Norm
T00 ERR ... 2024-3-29 5:14:6    0           20   1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:14:6    1           35   1.29e-02         0.00% converged
T00 ERR ... 2024-3-29 5:14:6    2           50   9.32e-04        40.00% converged
T00 ERR ... 2024-3-29 5:14:6    3           61   3.38e-05        100.00% converged
T00 ERR ... 2024-3-29 5:14:6 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:14:6-----------------------------------
T00 ERR ... 2024-3-29 5:14:6- Davidson ran for 0.008175266secs.
T00 ERR ... 2024-3-29 5:14:6-----------------------------------
T00 ERR ... 2024-3-29 5:14:6 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...   S =    1 Omega = +13.838506640191 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 = +0.5637 f = +0.1911
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...   S =    2 Omega = +13.899873480357 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 = +0.6512 f = +0.2218
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
T00 ERR ...
T00 ERR ...   S =    3 Omega = +13.966246528094 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 = +0.3192 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
T00 ERR ...
T00 ERR ...   S =    4 Omega = +14.551119373005 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 = +14.601149540692 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 = +0.0657 f = +0.0235
T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%
T00 ERR ...
T00 ERR ...   S =    6 Omega = +14.637535725429 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 = +14.990795226243 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 = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ...   S =    8 Omega = +15.014806800724 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 = +15.998973119254 eV  lamdba = +77.50 nm <FT> = +23.1683 <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 = +16.031817507850 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4731
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:6 BSE calculation took 0.017932164 seconds.
T00 ERR ... 2024-3-29 5:14:6 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:14:6 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:14:6 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:14:6 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:14:6 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:14:6 CG: #iterations: 1, estimated error: 1.15274917469e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0008149399292
T00 ERR ...  Total energy [hrt]= 0.001725205383
T00 ERR ... 2024-3-29 5:14:6 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:14:6 Writing checkpoint to checkpoint_iter_11.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990568e-06 RMS Dmat=3.268857242e-05 MaxDmat=0.0001881162358
T00 ERR ... 2024-3-29 5:14:6 Region:polarregion 1 is converged deltaE=3.385795553e-07
T00 ERR ... 2024-3-29 5:14:6 --Total Energy all regions -39.72067494
T00 ERR ... 2024-3-29 5:14:6 --Inter Region SCF Iteration 12 of 50
T00 ERR ... 2024-3-29 5:14:6 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:14:6 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:14:6 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:14:6 Using 2 threads
T00 ERR ... 2024-3-29 5:14:6 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 ... 2024-3-29 5:14:6 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:14:6 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:14:6 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:14:6 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:14:6 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:14:6 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 ... 2024-3-29 5:14:6 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:14:6 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:14:6 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:14:6 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 ... 2024-3-29 5:14:6 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:14:6 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:14:6 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:14:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:14:6 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:14:6 Calculating atom density for C
T00 ERR ... 2024-3-29 5:14:7 Calculating atom density for H
T00 ERR ... 2024-3-29 5:14:7 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:7 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:14:7 Total Energy -40.1456579855
T00 ERR ... 2024-3-29 5:14:7 DIIs error 0.219656567285
T00 ERR ... 2024-3-29 5:14:7 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:7 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:14:7 Total Energy -40.1815763865
T00 ERR ... 2024-3-29 5:14:7 DIIs error 0.128764126699
T00 ERR ... 2024-3-29 5:14:7 Delta Etot -0.0359184009341
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:7 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:14:7 Total Energy -40.1980506123
T00 ERR ... 2024-3-29 5:14:7 DIIs error 0.0793380633948
T00 ERR ... 2024-3-29 5:14:7 Delta Etot -0.0164742257932
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:7 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:14:8 Total Energy -40.2287113281
T00 ERR ... 2024-3-29 5:14:8 DIIs error 0.02961856188
T00 ERR ... 2024-3-29 5:14:8 Delta Etot -0.0306607158591
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:8 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:14:8 Total Energy -40.2286034464
T00 ERR ... 2024-3-29 5:14:8 DIIs error 0.0311986091432
T00 ERR ... 2024-3-29 5:14:8 Delta Etot 0.000107881764428
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:8 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:14:8 Total Energy -40.2309547769
T00 ERR ... 2024-3-29 5:14:8 DIIs error 0.00031894601158
T00 ERR ... 2024-3-29 5:14:8 Delta Etot -0.00235133052115
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:8 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:14:8 Total Energy -40.2309550318
T00 ERR ... 2024-3-29 5:14:8 DIIs error 2.04296438084e-05
T00 ERR ... 2024-3-29 5:14:8 Delta Etot -2.54894587215e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:8 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:14:8 Total Energy -40.230955032
T00 ERR ... 2024-3-29 5:14:8 DIIs error 1.08203845756e-05
T00 ERR ... 2024-3-29 5:14:8 Delta Etot -2.42991404775e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:8 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:14:8 Total Energy -40.2309550324
T00 ERR ... 2024-3-29 5:14:8 DIIs error 3.50016890133e-06
T00 ERR ... 2024-3-29 5:14:8 Delta Etot -3.88823195863e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:8 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:14:8 Total Energy -40.2309550325
T00 ERR ... 2024-3-29 5:14:8 DIIs error 9.09461741705e-07
T00 ERR ... 2024-3-29 5:14:8 Delta Etot -4.53468373962e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:8 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:14:8 Total Energy -40.2309550325
T00 ERR ... 2024-3-29 5:14:8 DIIs error 1.36286115816e-09
T00 ERR ... 2024-3-29 5:14:8 Delta Etot -3.01270119962e-12
T00 ERR ... 2024-3-29 5:14:8 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36286116e-09
T00 ERR ... 2024-3-29 5:14:8 Final Single Point Energy -40.2309550325 Ha
T00 ERR ... 2024-3-29 5:14:8 Final Local Exc contribution -5.18429662116 Ha
T00 ERR ... 2024-3-29 5:14:8 Final Non Local Ex contribution -1.63926628625 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479482359
T00 ERR ...      1      2   -0.7122264101
T00 ERR ...      2      2   -0.4030286246
T00 ERR ...      3      2   -0.4013495108
T00 ERR ...      4      2   -0.3991080271
T00 ERR ...      5      0   +0.1607308421
T00 ERR ...      6      0   +0.2030115977
T00 ERR ...      7      0   +0.2081616669
T00 ERR ...      8      0   +0.2102901036
T00 ERR ...      9      0   +0.7241157402
T00 ERR ...     10      0   +0.7253274491
T00 ERR ...     11      0   +0.7278608988
T00 ERR ...     12      0   +1.0556243864
T00 ERR ...     13      0   +1.0853997788
T00 ERR ...     14      0   +1.0904269123
T00 ERR ...     15      0   +1.0921195005
T00 ERR ...     16      0   +1.7121082860
T00 ERR ... 2024-3-29 5:14:8 Electric Dipole is[e*bohr]:
                 dx=0.0194123783367
                 dy=0.0353603058229
                 dz=-0.0143020631976
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:14:8 DFT calculation took 1.764700629 seconds.
T00 ERR ... 2024-3-29 5:14:8 RPA level range [0:16]
T00 ERR ... 2024-3-29 5:14:8 GW  level range [0:16]
T00 ERR ... 2024-3-29 5:14:8 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2024-3-29 5:14:8 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 ...  Store:
T00 ERR ...  GW
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 ... 2024-3-29 5:14:8 Using 2 threads
T00 ERR ... 2024-3-29 5:14:8 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-3-29 5:14:8 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 ... 2024-3-29 5:14:8 DFT data was created by xtp
T00 ERR ... 2024-3-29 5:14:8 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-3-29 5:14:8 Filled DFT Basis of size 17
T00 ERR ... 2024-3-29 5:14:8 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-3-29 5:14:8 Filled Auxbasis of size 104
T00 ERR ... 2024-3-29 5:14:8 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:14:8 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:14:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:14:8 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-3-29 5:14:8 Calculated exchange-correlation expectation values
T00 ERR ... 2024-3-29 5:14:8 Calculated Hartree exchange contribution
T00 ERR ... 2024-3-29 5:14:8 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 ... 2024-3-29 5:14:8 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-3-29 5:14:8 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 = +1.289817
T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619
T00 ERR ... 2024-3-29 5:14:8 Diagonalized QP Hamiltonian
T00 ERR ... 2024-3-29 5:14:8 GW calculation took 0.135017467 seconds.
T00 ERR ... 2024-3-29 5:14:8 Setup Full triplet hamiltonian
T00 ERR ... 2024-3-29 5:14:8 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:14:8 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:14:8 DPR Correction
T00 ERR ... 2024-3-29 5:14:8 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:14:8 iter       Search Space    Norm
T00 ERR ... 2024-3-29 5:14:8    0           20   1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:14:8    1           35   1.41e-02         0.00% converged
T00 ERR ... 2024-3-29 5:14:8    2           50   8.59e-04        10.00% converged
T00 ERR ... 2024-3-29 5:14:8    3           62   2.81e-05        100.00% converged
T00 ERR ... 2024-3-29 5:14:8 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:14:8-----------------------------------
T00 ERR ... 2024-3-29 5:14:8- Davidson ran for 0.008204922secs.
T00 ERR ... 2024-3-29 5:14:8-----------------------------------
T00 ERR ... 2024-3-29 5:14:8 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...   T =    1 Omega = +11.590329093675 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994
T00 ERR ...
T00 ERR ...   T =    2 Omega = +11.768476464370 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824
T00 ERR ...
T00 ERR ...   T =    3 Omega = +11.827199979108 eV  lamdba = +104.84 nm <FT> = +22.4839 <K_d> = -10.6567
T00 ERR ...
T00 ERR ...   T =    4 Omega = +11.875163050680 eV  lamdba = +104.42 nm <FT> = +22.4495 <K_d> = -10.5744
T00 ERR ...
T00 ERR ...   T =    5 Omega = +13.656562725969 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903
T00 ERR ...
T00 ERR ...   T =    6 Omega = +13.750159183097 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451
T00 ERR ...
T00 ERR ...   T =    7 Omega = +13.943372794006 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
T00 ERR ...
T00 ERR ...   T =    8 Omega = +14.129601334528 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 = +14.226411027887 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ...   T =   10 Omega = +14.374764553030 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913
T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:8 Setup Full singlet hamiltonian
T00 ERR ... 2024-3-29 5:14:8 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:14:8 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:14:8 DPR Correction
T00 ERR ... 2024-3-29 5:14:8 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:14:8 iter       Search Space    Norm
T00 ERR ... 2024-3-29 5:14:8    0           20   1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:14:8    1           35   1.29e-02         0.00% converged
T00 ERR ... 2024-3-29 5:14:8    2           50   9.32e-04        40.00% converged
T00 ERR ... 2024-3-29 5:14:8    3           61   3.38e-05        100.00% converged
T00 ERR ... 2024-3-29 5:14:8 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:14:8-----------------------------------
T00 ERR ... 2024-3-29 5:14:8- Davidson ran for 0.009126245secs.
T00 ERR ... 2024-3-29 5:14:8-----------------------------------
T00 ERR ... 2024-3-29 5:14:8 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...   S =    1 Omega = +13.838499953471 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 = +0.5637 f = +0.1911
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...   S =    2 Omega = +13.899865540831 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 = +0.6512 f = +0.2217
T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
T00 ERR ...
T00 ERR ...   S =    3 Omega = +13.966251916705 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 = -0.6421 |d|^2 = +0.9016 f = +0.3085
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
T00 ERR ...
T00 ERR ...   S =    4 Omega = +14.551114195996 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 = +14.601148896628 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 = +14.637541448206 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 = +14.990798793286 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 = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ...   S =    8 Omega = +15.014812454504 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 = +15.998971734874 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3577
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8939 dy = -0.8746 dz = +0.5878 |d|^2 = +1.9093 f = +0.7484
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%
T00 ERR ...
T00 ERR ...   S =   10 Omega = +16.031818467738 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:8 BSE calculation took 0.020030688 seconds.
T00 ERR ... 2024-3-29 5:14:8 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:14:8 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:14:8 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:14:9 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:14:9 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:14:9 CG: #iterations: 0, estimated error: 2.59639219958e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0008150807097
T00 ERR ...  Total energy [hrt]= 0.001725346164
T00 ERR ... 2024-3-29 5:14:9 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:14:9 Writing checkpoint to checkpoint_iter_12.hdf5
T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057401123e-07 RMS Dmat=1.562126846e-05 MaxDmat=8.998903973e-05
T00 ERR ... 2024-3-29 5:14:9 Region:polarregion 1 is converged deltaE=1.407804559e-07
T00 ERR ... 2024-3-29 5:14:9 --Total Energy all regions -39.72067419
T00 ERR ... 2024-3-29 5:14:9 --Inter Region SCF Iteration 13 of 50
T00 ERR ... 2024-3-29 5:14:9 Evaluating qmregion 0
T00 ERR ... 2024-3-29 5:14:9 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2024-3-29 5:14:9 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-3-29 5:14:9 Using 2 threads
T00 ERR ... 2024-3-29 5:14:9 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 ... 2024-3-29 5:14:9 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2024-3-29 5:14:9 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2024-3-29 5:14:9 Total number of electrons: 10
T00 ERR ... 2024-3-29 5:14:9 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2024-3-29 5:14:9 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-3-29 5:14:9 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 ... 2024-3-29 5:14:9 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-3-29 5:14:9 Constructed independent particle hamiltonian
T00 ERR ... 2024-3-29 5:14:9 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2024-3-29 5:14:9 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 ... 2024-3-29 5:14:9 Filled DFT external multipole potential matrix
T00 ERR ... 2024-3-29 5:14:9 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2024-3-29 5:14:9 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-3-29 5:14:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:14:9 Setup Initial Guess using: atom
T00 ERR ... 2024-3-29 5:14:9 Calculating atom density for C
T00 ERR ... 2024-3-29 5:14:9 Calculating atom density for H
T00 ERR ... 2024-3-29 5:14:10 STARTING SCF cycle
T00 ERR ...  --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:10 Iteration 1 of 100
T00 ERR ... 2024-3-29 5:14:10 Total Energy -40.1456570578
T00 ERR ... 2024-3-29 5:14:10 DIIs error 0.219656567344
T00 ERR ... 2024-3-29 5:14:10 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:10 Iteration 2 of 100
T00 ERR ... 2024-3-29 5:14:10 Total Energy -40.1815754588
T00 ERR ... 2024-3-29 5:14:10 DIIs error 0.128764126813
T00 ERR ... 2024-3-29 5:14:10 Delta Etot -0.0359184010677
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:10 Iteration 3 of 100
T00 ERR ... 2024-3-29 5:14:10 Total Energy -40.1980496847
T00 ERR ... 2024-3-29 5:14:10 DIIs error 0.0793380634538
T00 ERR ... 2024-3-29 5:14:10 Delta Etot -0.016474225885
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:10 Iteration 4 of 100
T00 ERR ... 2024-3-29 5:14:10 Total Energy -40.2287104007
T00 ERR ... 2024-3-29 5:14:10 DIIs error 0.0296185567801
T00 ERR ... 2024-3-29 5:14:10 Delta Etot -0.0306607159878
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:10 Iteration 5 of 100
T00 ERR ... 2024-3-29 5:14:10 Total Energy -40.228602519
T00 ERR ... 2024-3-29 5:14:10 DIIs error 0.0311986040824
T00 ERR ... 2024-3-29 5:14:10 Delta Etot 0.000107881740576
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:10 Iteration 6 of 100
T00 ERR ... 2024-3-29 5:14:10 Total Energy -40.2309538495
T00 ERR ... 2024-3-29 5:14:10 DIIs error 0.000318945907419
T00 ERR ... 2024-3-29 5:14:10 Delta Etot -0.00235133051971
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:10 Iteration 7 of 100
T00 ERR ... 2024-3-29 5:14:10 Total Energy -40.2309541044
T00 ERR ... 2024-3-29 5:14:10 DIIs error 2.04295313095e-05
T00 ERR ... 2024-3-29 5:14:10 Delta Etot -2.54894359841e-07
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:10 Iteration 8 of 100
T00 ERR ... 2024-3-29 5:14:10 Total Energy -40.2309541046
T00 ERR ... 2024-3-29 5:14:10 DIIs error 1.0820373376e-05
T00 ERR ... 2024-3-29 5:14:10 Delta Etot -2.43048248194e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:10 Iteration 9 of 100
T00 ERR ... 2024-3-29 5:14:10 Total Energy -40.230954105
T00 ERR ... 2024-3-29 5:14:10 DIIs error 3.50031740578e-06
T00 ERR ... 2024-3-29 5:14:10 Delta Etot -3.88887144709e-10
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:10 Iteration 10 of 100
T00 ERR ... 2024-3-29 5:14:10 Total Energy -40.2309541051
T00 ERR ... 2024-3-29 5:14:10 DIIs error 9.09470091598e-07
T00 ERR ... 2024-3-29 5:14:10 Delta Etot -4.53468373962e-11
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:10 Iteration 11 of 100
T00 ERR ... 2024-3-29 5:14:10 Total Energy -40.2309541051
T00 ERR ... 2024-3-29 5:14:10 DIIs error 1.36280822569e-09
T00 ERR ... 2024-3-29 5:14:10 Delta Etot -2.95585778076e-12
T00 ERR ... 2024-3-29 5:14:10 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280823e-09
T00 ERR ... 2024-3-29 5:14:10 Final Single Point Energy -40.2309541051 Ha
T00 ERR ... 2024-3-29 5:14:10 Final Local Exc contribution -5.18429662085 Ha
T00 ERR ... 2024-3-29 5:14:10 Final Non Local Ex contribution -1.63926628612 Ha
T00 ERR ...   Orbital energies:
T00 ERR ...   index occupation energy(Hartree)
T00 ERR ...      0      2   -10.1479481419
T00 ERR ...      1      2   -0.7122263177
T00 ERR ...      2      2   -0.4030286045
T00 ERR ...      3      2   -0.4013493633
T00 ERR ...      4      2   -0.3991079148
T00 ERR ...      5      0   +0.1607308976
T00 ERR ...      6      0   +0.2030115427
T00 ERR ...      7      0   +0.2081619593
T00 ERR ...      8      0   +0.2102902053
T00 ERR ...      9      0   +0.7241158353
T00 ERR ...     10      0   +0.7253275190
T00 ERR ...     11      0   +0.7278610082
T00 ERR ...     12      0   +1.0556244449
T00 ERR ...     13      0   +1.0853997527
T00 ERR ...     14      0   +1.0904272018
T00 ERR ...     15      0   +1.0921195649
T00 ERR ...     16      0   +1.7121083820
T00 ERR ... 2024-3-29 5:14:10 Electric Dipole is[e*bohr]:
                 dx=0.0194153826546
                 dy=0.0353605995109
                 dz=-0.0143024467086
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-3-29 5:14:10 DFT calculation took 1.768083881 seconds.
T00 ERR ... 2024-3-29 5:14:10 RPA level range [0:16]
T00 ERR ... 2024-3-29 5:14:10 GW  level range [0:16]
T00 ERR ... 2024-3-29 5:14:10 BSE level range occ[0:4]  virt[5:16]
T00 ERR ...  BSE type: full
T00 ERR ... 2024-3-29 5:14:10 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 ...  Store:
T00 ERR ...  GW
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 ... 2024-3-29 5:14:10 Using 2 threads
T00 ERR ... 2024-3-29 5:14:10 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-3-29 5:14:10 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 ... 2024-3-29 5:14:10 DFT data was created by xtp
T00 ERR ... 2024-3-29 5:14:10 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-3-29 5:14:10 Filled DFT Basis of size 17
T00 ERR ... 2024-3-29 5:14:10 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-3-29 5:14:10 Filled Auxbasis of size 104
T00 ERR ... 2024-3-29 5:14:10 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:14:10 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-3-29 5:14:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-3-29 5:14:11 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-3-29 5:14:11 Calculated exchange-correlation expectation values
T00 ERR ... 2024-3-29 5:14:11 Calculated Hartree exchange contribution
T00 ERR ... 2024-3-29 5:14:11 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 ... 2024-3-29 5:14:11 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-3-29 5:14:11 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 ... 2024-3-29 5:14:11 Diagonalized QP Hamiltonian
T00 ERR ... 2024-3-29 5:14:11 GW calculation took 0.132935655 seconds.
T00 ERR ... 2024-3-29 5:14:11 Setup Full triplet hamiltonian
T00 ERR ... 2024-3-29 5:14:11 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:14:11 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:14:11 DPR Correction
T00 ERR ... 2024-3-29 5:14:11 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:14:11 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:14:11    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:14:11    1           35          1.41e-02         0.00% converged
T00 ERR ... 2024-3-29 5:14:11    2           50          8.59e-04        10.00% converged
T00 ERR ... 2024-3-29 5:14:11    3           62          2.81e-05        100.00% converged
T00 ERR ... 2024-3-29 5:14:11 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:14:11-----------------------------------
T00 ERR ... 2024-3-29 5:14:11- Davidson ran for 0.007326197secs.
T00 ERR ... 2024-3-29 5:14:11-----------------------------------
T00 ERR ... 2024-3-29 5:14:11 Solved BSE for triplets
T00 ERR ...   ====== triplet energies (eV) ======
T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994
T00 ERR ...
T00 ERR ...   T =    2 Omega = +11.768478789870 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824
T00 ERR ...
T00 ERR ...   T =    3 Omega = +11.827207326969 eV  lamdba = +104.84 nm <FT> = +22.4839 <K_d> = -10.6568
T00 ERR ...
T00 ERR ...   T =    4 Omega = +11.875161108517 eV  lamdba = +104.42 nm <FT> = +22.4495 <K_d> = -10.5743
T00 ERR ...
T00 ERR ...   T =    5 Omega = +13.656557401560 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903
T00 ERR ...
T00 ERR ...   T =    6 Omega = +13.750151204386 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451
T00 ERR ...
T00 ERR ...   T =    7 Omega = +13.943379288664 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
T00 ERR ...
T00 ERR ...   T =    8 Omega = +14.129599168817 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 = +14.226413303831 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ...   T =   10 Omega = +14.374769677449 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913
T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:11 Setup Full singlet hamiltonian
T00 ERR ... 2024-3-29 5:14:11 Davidson Solver using 2 threads.
T00 ERR ... 2024-3-29 5:14:11 Tolerance : 0.0001
T00 ERR ... 2024-3-29 5:14:11 DPR Correction
T00 ERR ... 2024-3-29 5:14:11 Matrix size : 120x120
T00 ERR ... 2024-3-29 5:14:11 iter      Search Space    Norm
T00 ERR ... 2024-3-29 5:14:11    0           20          1.28e-01         0.00% converged
T00 ERR ... 2024-3-29 5:14:11    1           35          1.29e-02         0.00% converged
T00 ERR ... 2024-3-29 5:14:11    2           50          9.32e-04        40.00% converged
T00 ERR ... 2024-3-29 5:14:11    3           61          3.38e-05        100.00% converged
T00 ERR ... 2024-3-29 5:14:11 Davidson converged after 3 iterations.
T00 ERR ... 2024-3-29 5:14:11-----------------------------------
T00 ERR ... 2024-3-29 5:14:11- Davidson ran for 0.008212636secs.
T00 ERR ... 2024-3-29 5:14:11-----------------------------------
T00 ERR ... 2024-3-29 5:14:11 Solved BSE for singlets
T00 ERR ...   ====== singlet energies (eV) ======
T00 ERR ...   S =    1 Omega = +13.838497169351 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 = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911
T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
T00 ERR ...
T00 ERR ...   S =    2 Omega = +13.899862166586 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 = +13.966254216114 eV  lamdba = +88.79 nm <FT> = +21.3574 <K_x> = +1.1861 <K_d> = -8.5772
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085
T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
T00 ERR ...
T00 ERR ...   S =    4 Omega = +14.551112061046 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 = -0.0704 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 = +14.601148654678 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 = +14.637543965233 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 = +14.990800317417 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 = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ...   S =    8 Omega = +15.014814843202 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 = +15.998971128831 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3577
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8938 dy = -0.8746 dz = +0.5878 |d|^2 = +1.9093 f = +0.7484
T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%
T00 ERR ...
T00 ERR ...   S =   10 Omega = +16.031818856019 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731
T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2024-3-29 5:14:11 BSE calculation took 0.018087714 seconds.
T00 ERR ... 2024-3-29 5:14:11 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:14:11 Evaluating polarregion 1
T00 ERR ... 2024-3-29 5:14:11 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2024-3-29 5:14:11 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2024-3-29 5:14:11 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2024-3-29 5:14:11 CG: #iterations: 0, estimated error: 1.32052616381e-05
T00 ERR ...   Total static energy [hrt]= 0.0009102654542
T00 ERR ...   Total polar energy [hrt]= 0.0008151697285
T00 ERR ...  Total energy [hrt]= 0.001725435183
T00 ERR ... 2024-3-29 5:14:11 Evaluating staticregion 2
T00 ERR ... 2024-3-29 5:14:11 Writing checkpoint to checkpoint_iter_13.hdf5
T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861896e-07 RMS Dmat=6.674983913e-06 MaxDmat=3.834895714e-05
T00 ERR ... 2024-3-29 5:14:11 Region:polarregion 1 is converged deltaE=8.901880358e-08
T00 ERR ... 2024-3-29 5:14:11 --Total Energy all regions -39.72067327
T00 ERR ... 2024-3-29 5:14:11 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"
[ ]: