From 91e5380854eac49f8ad40ee913d65ce8e91350a1 Mon Sep 17 00:00:00 2001
From: Votca Bot <github@votca.org>
Date: Thu, 1 Feb 2024 11:39:31 +0000
Subject: [PATCH] Documentation Update for
 votca/votca@210034321994540722fff0af5bd616b51efc1042

---
 .doctrees/environment.pickle                  |  Bin 10382738 -> 10475608 bytes
 .../xtp-tutorials/DFTGWBSE_ENERGY.ipynb       |   96 +-
 .../nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb   |   66 +-
 .../nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb | 5032 ++++++++---------
 .../nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb  | 1486 ++---
 .../xtp-tutorials/geometry_optimization.ipynb |  336 +-
 .../nbsphinx/xtp-tutorials/single_point.ipynb |   66 +-
 .doctrees/tools/reference.doctree             |  Bin 6029 -> 6029 bytes
 .doctrees/tools/votca_property.doctree        |  Bin 5219 -> 5219 bytes
 .../xtp-tutorials/DFTGWBSE_ENERGY.doctree     |  Bin 77035 -> 77053 bytes
 .doctrees/xtp-tutorials/LAMMPS_KMC.doctree    |  Bin 75496 -> 75496 bytes
 .doctrees/xtp-tutorials/QMMM_GROMACS.doctree  |  Bin 2476660 -> 2490886 bytes
 .doctrees/xtp-tutorials/QMMM_LAMMPS.doctree   |  Bin 1091933 -> 1093733 bytes
 .../geometry_optimization.doctree             |  Bin 420648 -> 495728 bytes
 .doctrees/xtp-tutorials/single_point.doctree  |  Bin 21644 -> 21644 bytes
 .doctrees/xtp/kmclifetime.doctree             |  Bin 17650 -> 18217 bytes
 .doctrees/xtp/kmcmultiple.doctree             |  Bin 17680 -> 18247 bytes
 _sources/tools/votca_property.rst.txt         |    2 +-
 .../xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt   |   96 +-
 _sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt   |   66 +-
 _sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt | 5032 ++++++++---------
 _sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt  | 1486 ++---
 .../geometry_optimization.ipynb.txt           |  336 +-
 _sources/xtp-tutorials/single_point.ipynb.txt |   66 +-
 _sources/xtp/kmclifetime.rst.txt              |    4 +
 _sources/xtp/kmcmultiple.rst.txt              |    4 +
 searchindex.js                                |    2 +-
 tools/reference.html                          |    2 +-
 tools/votca_property.html                     |    2 +-
 xtp-tutorials/DFTGWBSE_ENERGY.html            |   16 +-
 xtp-tutorials/DFTGWBSE_ENERGY.ipynb           |   96 +-
 xtp-tutorials/LAMMPS_KMC.html                 |   10 +-
 xtp-tutorials/LAMMPS_KMC.ipynb                |   66 +-
 xtp-tutorials/QMMM_GROMACS.html               | 4808 ++++++++--------
 xtp-tutorials/QMMM_GROMACS.ipynb              | 5032 ++++++++---------
 xtp-tutorials/QMMM_LAMMPS.html                | 1286 ++---
 xtp-tutorials/QMMM_LAMMPS.ipynb               | 1486 ++---
 xtp-tutorials/geometry_optimization.html      |  296 +-
 xtp-tutorials/geometry_optimization.ipynb     |  336 +-
 xtp-tutorials/single_point.html               |    2 +-
 xtp-tutorials/single_point.ipynb              |   66 +-
 xtp/kmclifetime.html                          |   13 +-
 xtp/kmcmultiple.html                          |    5 +
 43 files changed, 14410 insertions(+), 13288 deletions(-)

diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle
index 0fd6d0d48e71fe9791ae8258629e842185b38652..3cfa9b793b79dc6527ac16fd22bd336eb479696e 100644
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diff --git a/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb b/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
index 0cb4ae27a..f41595be5 100644
--- a/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
+++ b/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:31.816289Z",
-     "iopub.status.busy": "2024-02-01T04:54:31.816105Z",
-     "iopub.status.idle": "2024-02-01T04:54:31.942953Z",
-     "shell.execute_reply": "2024-02-01T04:54:31.942414Z"
+     "iopub.execute_input": "2024-02-01T10:55:34.571928Z",
+     "iopub.status.busy": "2024-02-01T10:55:34.571386Z",
+     "iopub.status.idle": "2024-02-01T10:55:34.700626Z",
+     "shell.execute_reply": "2024-02-01T10:55:34.700050Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -110,10 +110,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:31.946044Z",
-     "iopub.status.busy": "2024-02-01T04:54:31.945835Z",
-     "iopub.status.idle": "2024-02-01T04:54:37.316107Z",
-     "shell.execute_reply": "2024-02-01T04:54:37.315506Z"
+     "iopub.execute_input": "2024-02-01T10:55:34.704107Z",
+     "iopub.status.busy": "2024-02-01T10:55:34.703489Z",
+     "iopub.status.idle": "2024-02-01T10:55:40.008332Z",
+     "shell.execute_reply": "2024-02-01T10:55:40.007694Z"
     }
    },
    "outputs": [],
@@ -141,10 +141,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:37.319391Z",
-     "iopub.status.busy": "2024-02-01T04:54:37.319195Z",
-     "iopub.status.idle": "2024-02-01T04:54:37.553667Z",
-     "shell.execute_reply": "2024-02-01T04:54:37.553098Z"
+     "iopub.execute_input": "2024-02-01T10:55:40.011937Z",
+     "iopub.status.busy": "2024-02-01T10:55:40.011691Z",
+     "iopub.status.idle": "2024-02-01T10:55:40.249658Z",
+     "shell.execute_reply": "2024-02-01T10:55:40.248942Z"
     }
    },
    "outputs": [
@@ -174,10 +174,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:37.556321Z",
-     "iopub.status.busy": "2024-02-01T04:54:37.556122Z",
-     "iopub.status.idle": "2024-02-01T04:54:37.666600Z",
-     "shell.execute_reply": "2024-02-01T04:54:37.666120Z"
+     "iopub.execute_input": "2024-02-01T10:55:40.252887Z",
+     "iopub.status.busy": "2024-02-01T10:55:40.252680Z",
+     "iopub.status.idle": "2024-02-01T10:55:40.364285Z",
+     "shell.execute_reply": "2024-02-01T10:55:40.363583Z"
     }
    },
    "outputs": [
@@ -221,10 +221,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:37.669666Z",
-     "iopub.status.busy": "2024-02-01T04:54:37.669290Z",
-     "iopub.status.idle": "2024-02-01T04:54:37.780041Z",
-     "shell.execute_reply": "2024-02-01T04:54:37.779442Z"
+     "iopub.execute_input": "2024-02-01T10:55:40.367345Z",
+     "iopub.status.busy": "2024-02-01T10:55:40.367143Z",
+     "iopub.status.idle": "2024-02-01T10:55:40.478391Z",
+     "shell.execute_reply": "2024-02-01T10:55:40.477675Z"
     }
    },
    "outputs": [
@@ -253,10 +253,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:37.782598Z",
-     "iopub.status.busy": "2024-02-01T04:54:37.782399Z",
-     "iopub.status.idle": "2024-02-01T04:54:42.293782Z",
-     "shell.execute_reply": "2024-02-01T04:54:42.293182Z"
+     "iopub.execute_input": "2024-02-01T10:55:40.481517Z",
+     "iopub.status.busy": "2024-02-01T10:55:40.481310Z",
+     "iopub.status.idle": "2024-02-01T10:55:45.160655Z",
+     "shell.execute_reply": "2024-02-01T10:55:45.160033Z"
     }
    },
    "outputs": [],
@@ -284,10 +284,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:42.297491Z",
-     "iopub.status.busy": "2024-02-01T04:54:42.297239Z",
-     "iopub.status.idle": "2024-02-01T04:54:44.861449Z",
-     "shell.execute_reply": "2024-02-01T04:54:44.860868Z"
+     "iopub.execute_input": "2024-02-01T10:55:45.163892Z",
+     "iopub.status.busy": "2024-02-01T10:55:45.163516Z",
+     "iopub.status.idle": "2024-02-01T10:55:47.742418Z",
+     "shell.execute_reply": "2024-02-01T10:55:47.741686Z"
     }
    },
    "outputs": [
@@ -301,17 +301,17 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... partialcharges Evaluating tool\r\n",
       "... partialcharges  Using 1 threads\r\n",
       "... ...  Loading QM data from methane.orb\r\n",
       "... ... ===== Running on 1 threads ===== \r\n",
-      "... ... 2024-2-1 4:54:42 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
-      "... ... 2024-2-1 4:54:42 Calculating ESP at CHELPG grid points\r\n",
-      "... ... 2024-2-1 4:54:44 Netcharge constrained to 0\r\n",
-      "... ...  Sum of fitted charges: 2.42514e-14\r\n",
+      "... ... 2024-2-1 10:55:45 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
+      "... ... 2024-2-1 10:55:45 Calculating ESP at CHELPG grid points\r\n",
+      "... ... 2024-2-1 10:55:47 Netcharge constrained to 0\r\n",
+      "... ...  Sum of fitted charges: 2.41855e-14\r\n",
       "... ...  RMSE of fit:  0.00221585\r\n",
       "... ...  RRMSE of fit: 0.107179\r\n",
       "... ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -339,10 +339,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:44.864424Z",
-     "iopub.status.busy": "2024-02-01T04:54:44.864104Z",
-     "iopub.status.idle": "2024-02-01T04:54:44.998789Z",
-     "shell.execute_reply": "2024-02-01T04:54:44.998261Z"
+     "iopub.execute_input": "2024-02-01T10:55:47.745750Z",
+     "iopub.status.busy": "2024-02-01T10:55:47.745349Z",
+     "iopub.status.idle": "2024-02-01T10:55:47.881810Z",
+     "shell.execute_reply": "2024-02-01T10:55:47.881111Z"
     }
    },
    "outputs": [
@@ -356,7 +356,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... spectrum Evaluating tool\r\n",
@@ -398,10 +398,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:45.001896Z",
-     "iopub.status.busy": "2024-02-01T04:54:45.001513Z",
-     "iopub.status.idle": "2024-02-01T04:54:46.626615Z",
-     "shell.execute_reply": "2024-02-01T04:54:46.625957Z"
+     "iopub.execute_input": "2024-02-01T10:55:47.885154Z",
+     "iopub.status.busy": "2024-02-01T10:55:47.884955Z",
+     "iopub.status.idle": "2024-02-01T10:55:49.598231Z",
+     "shell.execute_reply": "2024-02-01T10:55:49.597627Z"
     }
    },
    "outputs": [
@@ -435,10 +435,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:46.629914Z",
-     "iopub.status.busy": "2024-02-01T04:54:46.629468Z",
-     "iopub.status.idle": "2024-02-01T04:54:47.754509Z",
-     "shell.execute_reply": "2024-02-01T04:54:47.753807Z"
+     "iopub.execute_input": "2024-02-01T10:55:49.601177Z",
+     "iopub.status.busy": "2024-02-01T10:55:49.600945Z",
+     "iopub.status.idle": "2024-02-01T10:55:50.808314Z",
+     "shell.execute_reply": "2024-02-01T10:55:50.807443Z"
     }
    },
    "outputs": [
@@ -448,7 +448,7 @@
      "text": [
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_15108/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_15127/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "  df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n",
       "/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
       "\n",
diff --git a/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb b/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb
index 2bf099320..762b9055e 100644
--- a/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb
+++ b/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb
@@ -35,10 +35,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:49.872927Z",
-     "iopub.status.busy": "2024-02-01T04:54:49.872483Z",
-     "iopub.status.idle": "2024-02-01T04:54:51.406357Z",
-     "shell.execute_reply": "2024-02-01T04:54:51.405685Z"
+     "iopub.execute_input": "2024-02-01T10:55:53.010774Z",
+     "iopub.status.busy": "2024-02-01T10:55:53.010288Z",
+     "iopub.status.idle": "2024-02-01T10:55:54.588704Z",
+     "shell.execute_reply": "2024-02-01T10:55:54.588071Z"
     }
    },
    "outputs": [
@@ -90,10 +90,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:51.409662Z",
-     "iopub.status.busy": "2024-02-01T04:54:51.409208Z",
-     "iopub.status.idle": "2024-02-01T04:54:52.480775Z",
-     "shell.execute_reply": "2024-02-01T04:54:52.480148Z"
+     "iopub.execute_input": "2024-02-01T10:55:54.592307Z",
+     "iopub.status.busy": "2024-02-01T10:55:54.592083Z",
+     "iopub.status.idle": "2024-02-01T10:55:55.686614Z",
+     "shell.execute_reply": "2024-02-01T10:55:55.685887Z"
     }
    },
    "outputs": [
@@ -107,7 +107,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -145,10 +145,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:52.483450Z",
-     "iopub.status.busy": "2024-02-01T04:54:52.483243Z",
-     "iopub.status.idle": "2024-02-01T04:54:52.594565Z",
-     "shell.execute_reply": "2024-02-01T04:54:52.594010Z"
+     "iopub.execute_input": "2024-02-01T10:55:55.689591Z",
+     "iopub.status.busy": "2024-02-01T10:55:55.689373Z",
+     "iopub.status.idle": "2024-02-01T10:55:55.801574Z",
+     "shell.execute_reply": "2024-02-01T10:55:55.801001Z"
     }
    },
    "outputs": [
@@ -182,10 +182,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:52.597206Z",
-     "iopub.status.busy": "2024-02-01T04:54:52.596989Z",
-     "iopub.status.idle": "2024-02-01T04:54:53.724082Z",
-     "shell.execute_reply": "2024-02-01T04:54:53.723359Z"
+     "iopub.execute_input": "2024-02-01T10:55:55.805063Z",
+     "iopub.status.busy": "2024-02-01T10:55:55.804580Z",
+     "iopub.status.idle": "2024-02-01T10:55:57.008776Z",
+     "shell.execute_reply": "2024-02-01T10:55:57.007954Z"
     }
    },
    "outputs": [
@@ -195,7 +195,7 @@
      "text": [
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_15147/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_15166/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "  df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n",
       "/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
       "\n",
@@ -248,10 +248,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:53.726788Z",
-     "iopub.status.busy": "2024-02-01T04:54:53.726417Z",
-     "iopub.status.idle": "2024-02-01T04:54:54.685880Z",
-     "shell.execute_reply": "2024-02-01T04:54:54.685295Z"
+     "iopub.execute_input": "2024-02-01T10:55:57.011632Z",
+     "iopub.status.busy": "2024-02-01T10:55:57.011405Z",
+     "iopub.status.idle": "2024-02-01T10:55:57.981776Z",
+     "shell.execute_reply": "2024-02-01T10:55:57.981098Z"
     }
    },
    "outputs": [
@@ -265,7 +265,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -299,10 +299,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:54.688781Z",
-     "iopub.status.busy": "2024-02-01T04:54:54.688578Z",
-     "iopub.status.idle": "2024-02-01T04:54:54.894138Z",
-     "shell.execute_reply": "2024-02-01T04:54:54.893436Z"
+     "iopub.execute_input": "2024-02-01T10:55:57.984865Z",
+     "iopub.status.busy": "2024-02-01T10:55:57.984629Z",
+     "iopub.status.idle": "2024-02-01T10:55:58.204162Z",
+     "shell.execute_reply": "2024-02-01T10:55:58.203405Z"
     }
    },
    "outputs": [
@@ -312,7 +312,7 @@
      "text": [
       "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_15147/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_15166/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
       "  df = pd.read_table(\"ianalyze.ihist_h.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n",
       "/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
       "\n",
@@ -362,10 +362,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:54.896861Z",
-     "iopub.status.busy": "2024-02-01T04:54:54.896494Z",
-     "iopub.status.idle": "2024-02-01T04:54:55.822799Z",
-     "shell.execute_reply": "2024-02-01T04:54:55.822229Z"
+     "iopub.execute_input": "2024-02-01T10:55:58.207078Z",
+     "iopub.status.busy": "2024-02-01T10:55:58.206845Z",
+     "iopub.status.idle": "2024-02-01T10:55:59.160470Z",
+     "shell.execute_reply": "2024-02-01T10:55:59.159804Z"
     }
    },
    "outputs": [
@@ -379,7 +379,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... kmcmultiple\r\n",
diff --git a/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb b/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb
index c40bb1f48..edfcb4dce 100644
--- a/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb
+++ b/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:57.943944Z",
-     "iopub.status.busy": "2024-02-01T04:54:57.943739Z",
-     "iopub.status.idle": "2024-02-01T04:54:58.071226Z",
-     "shell.execute_reply": "2024-02-01T04:54:58.070545Z"
+     "iopub.execute_input": "2024-02-01T10:56:01.454868Z",
+     "iopub.status.busy": "2024-02-01T10:56:01.454655Z",
+     "iopub.status.idle": "2024-02-01T10:56:01.583996Z",
+     "shell.execute_reply": "2024-02-01T10:56:01.583288Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -116,10 +116,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:58.074608Z",
-     "iopub.status.busy": "2024-02-01T04:54:58.074205Z",
-     "iopub.status.idle": "2024-02-01T04:54:58.184650Z",
-     "shell.execute_reply": "2024-02-01T04:54:58.184045Z"
+     "iopub.execute_input": "2024-02-01T10:56:01.587430Z",
+     "iopub.status.busy": "2024-02-01T10:56:01.587218Z",
+     "iopub.status.idle": "2024-02-01T10:56:01.698526Z",
+     "shell.execute_reply": "2024-02-01T10:56:01.697818Z"
     }
    },
    "outputs": [],
@@ -146,10 +146,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:58.187558Z",
-     "iopub.status.busy": "2024-02-01T04:54:58.187194Z",
-     "iopub.status.idle": "2024-02-01T04:54:59.430420Z",
-     "shell.execute_reply": "2024-02-01T04:54:59.429757Z"
+     "iopub.execute_input": "2024-02-01T10:56:01.701862Z",
+     "iopub.status.busy": "2024-02-01T10:56:01.701475Z",
+     "iopub.status.idle": "2024-02-01T10:56:02.956393Z",
+     "shell.execute_reply": "2024-02-01T10:56:02.955822Z"
     }
    },
    "outputs": [
@@ -163,7 +163,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_map, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_map, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)\r\n",
       "Note: file tpx version 103, software tpx version 116\r\n",
@@ -1200,10 +1200,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:59.433738Z",
-     "iopub.status.busy": "2024-02-01T04:54:59.433524Z",
-     "iopub.status.idle": "2024-02-01T04:55:00.563567Z",
-     "shell.execute_reply": "2024-02-01T04:55:00.562932Z"
+     "iopub.execute_input": "2024-02-01T10:56:02.959601Z",
+     "iopub.status.busy": "2024-02-01T10:56:02.959399Z",
+     "iopub.status.idle": "2024-02-01T10:56:04.116164Z",
+     "shell.execute_reply": "2024-02-01T10:56:04.115468Z"
     }
    },
    "outputs": [
@@ -1217,7 +1217,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -1266,10 +1266,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:00.566841Z",
-     "iopub.status.busy": "2024-02-01T04:55:00.566477Z",
-     "iopub.status.idle": "2024-02-01T04:55:02.228335Z",
-     "shell.execute_reply": "2024-02-01T04:55:02.227726Z"
+     "iopub.execute_input": "2024-02-01T10:56:04.119702Z",
+     "iopub.status.busy": "2024-02-01T10:56:04.119235Z",
+     "iopub.status.idle": "2024-02-01T10:56:05.421055Z",
+     "shell.execute_reply": "2024-02-01T10:56:05.420340Z"
     }
    },
    "outputs": [
@@ -1283,7 +1283,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -1325,10 +1325,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:02.231115Z",
-     "iopub.status.busy": "2024-02-01T04:55:02.230916Z",
-     "iopub.status.idle": "2024-02-01T04:55:03.514361Z",
-     "shell.execute_reply": "2024-02-01T04:55:03.513678Z"
+     "iopub.execute_input": "2024-02-01T10:56:05.424322Z",
+     "iopub.status.busy": "2024-02-01T10:56:05.423910Z",
+     "iopub.status.idle": "2024-02-01T10:56:06.750733Z",
+     "shell.execute_reply": "2024-02-01T10:56:06.750070Z"
     }
    },
    "outputs": [
@@ -1342,7 +1342,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -1377,10 +1377,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:03.517193Z",
-     "iopub.status.busy": "2024-02-01T04:55:03.516962Z",
-     "iopub.status.idle": "2024-02-01T04:55:04.454671Z",
-     "shell.execute_reply": "2024-02-01T04:55:04.454118Z"
+     "iopub.execute_input": "2024-02-01T10:56:06.754325Z",
+     "iopub.status.busy": "2024-02-01T10:56:06.753853Z",
+     "iopub.status.idle": "2024-02-01T10:56:07.717598Z",
+     "shell.execute_reply": "2024-02-01T10:56:07.717010Z"
     }
    },
    "outputs": [
@@ -1394,7 +1394,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1461,10 +1461,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:04.457860Z",
-     "iopub.status.busy": "2024-02-01T04:55:04.457540Z",
-     "iopub.status.idle": "2024-02-01T04:55:05.028060Z",
-     "shell.execute_reply": "2024-02-01T04:55:05.027378Z"
+     "iopub.execute_input": "2024-02-01T10:56:07.720851Z",
+     "iopub.status.busy": "2024-02-01T10:56:07.720487Z",
+     "iopub.status.idle": "2024-02-01T10:56:08.295587Z",
+     "shell.execute_reply": "2024-02-01T10:56:08.294888Z"
     }
    },
    "outputs": [],
@@ -1488,10 +1488,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:05.030959Z",
-     "iopub.status.busy": "2024-02-01T04:55:05.030758Z",
-     "iopub.status.idle": "2024-02-01T04:55:08.712400Z",
-     "shell.execute_reply": "2024-02-01T04:55:08.711743Z"
+     "iopub.execute_input": "2024-02-01T10:56:08.298595Z",
+     "iopub.status.busy": "2024-02-01T10:56:08.298349Z",
+     "iopub.status.idle": "2024-02-01T10:56:12.064554Z",
+     "shell.execute_reply": "2024-02-01T10:56:12.063978Z"
     }
    },
    "outputs": [
@@ -1505,7 +1505,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1528,18 +1528,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 8.121948104e-05\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0001235439304\r\n",
       "T00 ERR ...  Total energy [hrt]= -4.232444934e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -1547,18 +1547,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 25, estimated error: 3.558184514e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 CG: #iterations: 25, estimated error: 3.557932755e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.0009055590147\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.03058901388\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0314945729\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -1566,18 +1566,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.001994038371\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.02768723937\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.025693201\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -1585,18 +1585,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0002401293715\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0004782854373\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0002381560658\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -1611,7 +1611,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1654,10 +1654,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:08.715390Z",
-     "iopub.status.busy": "2024-02-01T04:55:08.715015Z",
-     "iopub.status.idle": "2024-02-01T04:55:09.712778Z",
-     "shell.execute_reply": "2024-02-01T04:55:09.712145Z"
+     "iopub.execute_input": "2024-02-01T10:56:12.067619Z",
+     "iopub.status.busy": "2024-02-01T10:56:12.067398Z",
+     "iopub.status.idle": "2024-02-01T10:56:13.069166Z",
+     "shell.execute_reply": "2024-02-01T10:56:13.068470Z"
     }
    },
    "outputs": [
@@ -1671,7 +1671,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -1709,10 +1709,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:09.715601Z",
-     "iopub.status.busy": "2024-02-01T04:55:09.715377Z",
-     "iopub.status.idle": "2024-02-01T04:55:09.826531Z",
-     "shell.execute_reply": "2024-02-01T04:55:09.825913Z"
+     "iopub.execute_input": "2024-02-01T10:56:13.072319Z",
+     "iopub.status.busy": "2024-02-01T10:56:13.071983Z",
+     "iopub.status.idle": "2024-02-01T10:56:13.183827Z",
+     "shell.execute_reply": "2024-02-01T10:56:13.183141Z"
     }
    },
    "outputs": [
@@ -1746,10 +1746,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:09.829471Z",
-     "iopub.status.busy": "2024-02-01T04:55:09.829082Z",
-     "iopub.status.idle": "2024-02-01T04:55:09.939290Z",
-     "shell.execute_reply": "2024-02-01T04:55:09.938792Z"
+     "iopub.execute_input": "2024-02-01T10:56:13.187180Z",
+     "iopub.status.busy": "2024-02-01T10:56:13.186716Z",
+     "iopub.status.idle": "2024-02-01T10:56:13.297853Z",
+     "shell.execute_reply": "2024-02-01T10:56:13.297238Z"
     }
    },
    "outputs": [
@@ -1802,10 +1802,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:09.942041Z",
-     "iopub.status.busy": "2024-02-01T04:55:09.941678Z",
-     "iopub.status.idle": "2024-02-01T04:55:11.100261Z",
-     "shell.execute_reply": "2024-02-01T04:55:11.099588Z"
+     "iopub.execute_input": "2024-02-01T10:56:13.300823Z",
+     "iopub.status.busy": "2024-02-01T10:56:13.300607Z",
+     "iopub.status.idle": "2024-02-01T10:56:14.479318Z",
+     "shell.execute_reply": "2024-02-01T10:56:14.478566Z"
     }
    },
    "outputs": [
@@ -1819,7 +1819,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1857,10 +1857,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:11.103536Z",
-     "iopub.status.busy": "2024-02-01T04:55:11.103138Z",
-     "iopub.status.idle": "2024-02-01T04:55:18.251594Z",
-     "shell.execute_reply": "2024-02-01T04:55:18.251052Z"
+     "iopub.execute_input": "2024-02-01T10:56:14.482931Z",
+     "iopub.status.busy": "2024-02-01T10:56:14.482281Z",
+     "iopub.status.idle": "2024-02-01T10:56:21.841612Z",
+     "shell.execute_reply": "2024-02-01T10:56:21.841038Z"
     }
    },
    "outputs": [
@@ -1874,7 +1874,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1894,15 +1894,15 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:55:11 Evaluating site 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:15 Evaluating site 0\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 2 threads ===== \r\n",
-      "T00 ERR ... 2024-2-1 4:55:13 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:55:13 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2024-2-1 4:55:14 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -4.16334e-17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:17 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:56:17 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2024-2-1 10:56:18 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 0\r\n",
       "T00 ERR ...  RMSE of fit:  0.00116442\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0678743\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -1910,21 +1910,21 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps\r\n",
-      "T00 ERR ... 2024-2-1 4:55:14 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:18 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:14 Evaluating site 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:18 Evaluating site 1\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 2 threads ===== \r\n",
-      "T00 ERR ... 2024-2-1 4:55:16 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:55:16 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2024-2-1 4:55:18 Netcharge constrained to -0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:20 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:56:20 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2024-2-1 10:56:21 Netcharge constrained to -0\r\n",
       "T00 ERR ...  Sum of fitted charges: -2.22045e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00114403\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0642009\r\n",
@@ -1933,7 +1933,7 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.5741 dy = -0.1919 dz = -0.6258 |d|^2 = +0.7581\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps\r\n",
-      "T00 ERR ... 2024-2-1 4:55:18 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:21 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -1977,10 +1977,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:18.254771Z",
-     "iopub.status.busy": "2024-02-01T04:55:18.254381Z",
-     "iopub.status.idle": "2024-02-01T04:55:18.365573Z",
-     "shell.execute_reply": "2024-02-01T04:55:18.364917Z"
+     "iopub.execute_input": "2024-02-01T10:56:21.844862Z",
+     "iopub.status.busy": "2024-02-01T10:56:21.844657Z",
+     "iopub.status.idle": "2024-02-01T10:56:21.955808Z",
+     "shell.execute_reply": "2024-02-01T10:56:21.955234Z"
     }
    },
    "outputs": [
@@ -2033,10 +2033,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:18.368396Z",
-     "iopub.status.busy": "2024-02-01T04:55:18.368185Z",
-     "iopub.status.idle": "2024-02-01T04:55:19.428262Z",
-     "shell.execute_reply": "2024-02-01T04:55:19.427724Z"
+     "iopub.execute_input": "2024-02-01T10:56:21.958774Z",
+     "iopub.status.busy": "2024-02-01T10:56:21.958567Z",
+     "iopub.status.idle": "2024-02-01T10:56:23.031502Z",
+     "shell.execute_reply": "2024-02-01T10:56:23.030821Z"
     }
    },
    "outputs": [
@@ -2050,7 +2050,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -2086,10 +2086,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:19.431101Z",
-     "iopub.status.busy": "2024-02-01T04:55:19.430644Z",
-     "iopub.status.idle": "2024-02-01T04:55:19.677238Z",
-     "shell.execute_reply": "2024-02-01T04:55:19.676583Z"
+     "iopub.execute_input": "2024-02-01T10:56:23.034951Z",
+     "iopub.status.busy": "2024-02-01T10:56:23.034580Z",
+     "iopub.status.idle": "2024-02-01T10:56:23.282571Z",
+     "shell.execute_reply": "2024-02-01T10:56:23.281883Z"
     }
    },
    "outputs": [],
@@ -2110,10 +2110,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:19.680103Z",
-     "iopub.status.busy": "2024-02-01T04:55:19.679733Z",
-     "iopub.status.idle": "2024-02-01T04:55:25.619863Z",
-     "shell.execute_reply": "2024-02-01T04:55:25.619342Z"
+     "iopub.execute_input": "2024-02-01T10:56:23.285605Z",
+     "iopub.status.busy": "2024-02-01T10:56:23.285403Z",
+     "iopub.status.idle": "2024-02-01T10:56:29.382405Z",
+     "shell.execute_reply": "2024-02-01T10:56:29.381810Z"
     }
    },
    "outputs": [
@@ -2127,7 +2127,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -2147,7 +2147,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:55:21 Evaluating pair 0 [0:1] out of 21093\r\n",
+      "T00 ERR ... 2024-2-1 10:56:25 Evaluating pair 0 [0:1] out of 21093\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Calculating electronic couplings\r\n",
       "T00 ERR ... ======WARNING=======\r\n",
@@ -2156,7 +2156,7 @@
       "T00 ERR ... Done with electronic couplings\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running BSECoupling\r\n",
-      "T00 ERR ... 2024-2-1 4:55:24 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:28 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -2185,10 +2185,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:25.622679Z",
-     "iopub.status.busy": "2024-02-01T04:55:25.622289Z",
-     "iopub.status.idle": "2024-02-01T04:55:27.075365Z",
-     "shell.execute_reply": "2024-02-01T04:55:27.074683Z"
+     "iopub.execute_input": "2024-02-01T10:56:29.385452Z",
+     "iopub.status.busy": "2024-02-01T10:56:29.385046Z",
+     "iopub.status.idle": "2024-02-01T10:56:30.885810Z",
+     "shell.execute_reply": "2024-02-01T10:56:30.885246Z"
     }
    },
    "outputs": [
@@ -2202,7 +2202,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -2247,10 +2247,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:27.078387Z",
-     "iopub.status.busy": "2024-02-01T04:55:27.078176Z",
-     "iopub.status.idle": "2024-02-01T04:55:28.061530Z",
-     "shell.execute_reply": "2024-02-01T04:55:28.060915Z"
+     "iopub.execute_input": "2024-02-01T10:56:30.888904Z",
+     "iopub.status.busy": "2024-02-01T10:56:30.888674Z",
+     "iopub.status.idle": "2024-02-01T10:56:31.887654Z",
+     "shell.execute_reply": "2024-02-01T10:56:31.886962Z"
     }
    },
    "outputs": [
@@ -2264,7 +2264,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -2293,10 +2293,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:28.063997Z",
-     "iopub.status.busy": "2024-02-01T04:55:28.063799Z",
-     "iopub.status.idle": "2024-02-01T04:55:28.174474Z",
-     "shell.execute_reply": "2024-02-01T04:55:28.173982Z"
+     "iopub.execute_input": "2024-02-01T10:56:31.890694Z",
+     "iopub.status.busy": "2024-02-01T10:56:31.890339Z",
+     "iopub.status.idle": "2024-02-01T10:56:32.001995Z",
+     "shell.execute_reply": "2024-02-01T10:56:32.001321Z"
     }
    },
    "outputs": [
@@ -2338,10 +2338,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:28.176994Z",
-     "iopub.status.busy": "2024-02-01T04:55:28.176798Z",
-     "iopub.status.idle": "2024-02-01T04:55:30.840271Z",
-     "shell.execute_reply": "2024-02-01T04:55:30.839630Z"
+     "iopub.execute_input": "2024-02-01T10:56:32.005289Z",
+     "iopub.status.busy": "2024-02-01T10:56:32.004820Z",
+     "iopub.status.idle": "2024-02-01T10:56:34.695396Z",
+     "shell.execute_reply": "2024-02-01T10:56:34.694715Z"
     }
    },
    "outputs": [
@@ -2355,7 +2355,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -2375,7 +2375,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:55:29 Evaluating pair 0 [0:2]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:33 Evaluating pair 0 [0:2]\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -2398,10 +2398,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:30.843154Z",
-     "iopub.status.busy": "2024-02-01T04:55:30.842957Z",
-     "iopub.status.idle": "2024-02-01T04:55:32.336497Z",
-     "shell.execute_reply": "2024-02-01T04:55:32.335870Z"
+     "iopub.execute_input": "2024-02-01T10:56:34.698813Z",
+     "iopub.status.busy": "2024-02-01T10:56:34.698411Z",
+     "iopub.status.idle": "2024-02-01T10:56:36.207347Z",
+     "shell.execute_reply": "2024-02-01T10:56:36.206712Z"
     }
    },
    "outputs": [
@@ -2415,7 +2415,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -2453,10 +2453,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:32.339845Z",
-     "iopub.status.busy": "2024-02-01T04:55:32.339333Z",
-     "iopub.status.idle": "2024-02-01T04:55:33.135485Z",
-     "shell.execute_reply": "2024-02-01T04:55:33.134854Z"
+     "iopub.execute_input": "2024-02-01T10:56:36.210378Z",
+     "iopub.status.busy": "2024-02-01T10:56:36.210138Z",
+     "iopub.status.idle": "2024-02-01T10:56:37.008736Z",
+     "shell.execute_reply": "2024-02-01T10:56:37.008099Z"
     }
    },
    "outputs": [
@@ -2470,7 +2470,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -2511,10 +2511,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:33.138805Z",
-     "iopub.status.busy": "2024-02-01T04:55:33.138356Z",
-     "iopub.status.idle": "2024-02-01T04:55:33.249576Z",
-     "shell.execute_reply": "2024-02-01T04:55:33.248911Z"
+     "iopub.execute_input": "2024-02-01T10:56:37.011893Z",
+     "iopub.status.busy": "2024-02-01T10:56:37.011676Z",
+     "iopub.status.idle": "2024-02-01T10:56:37.122833Z",
+     "shell.execute_reply": "2024-02-01T10:56:37.122229Z"
     }
    },
    "outputs": [
@@ -2585,10 +2585,10 @@
    "execution_count": 26,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:33.252273Z",
-     "iopub.status.busy": "2024-02-01T04:55:33.251907Z",
-     "iopub.status.idle": "2024-02-01T04:55:34.154914Z",
-     "shell.execute_reply": "2024-02-01T04:55:34.154246Z"
+     "iopub.execute_input": "2024-02-01T10:56:37.125735Z",
+     "iopub.status.busy": "2024-02-01T10:56:37.125333Z",
+     "iopub.status.idle": "2024-02-01T10:56:38.043199Z",
+     "shell.execute_reply": "2024-02-01T10:56:38.042577Z"
     }
    },
    "outputs": [
@@ -2602,7 +2602,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -2638,10 +2638,10 @@
    "execution_count": 27,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:34.158054Z",
-     "iopub.status.busy": "2024-02-01T04:55:34.157795Z",
-     "iopub.status.idle": "2024-02-01T04:56:14.134780Z",
-     "shell.execute_reply": "2024-02-01T04:56:14.134173Z"
+     "iopub.execute_input": "2024-02-01T10:56:38.046403Z",
+     "iopub.status.busy": "2024-02-01T10:56:38.046145Z",
+     "iopub.status.idle": "2024-02-01T10:57:19.886396Z",
+     "shell.execute_reply": "2024-02-01T10:57:19.885751Z"
     }
    },
    "outputs": [
@@ -2655,7 +2655,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -2676,29 +2676,29 @@
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
       "T00 ERR ...  Regions created\r\n",
-      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.4044e+14\r\n",
+      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40404e+14\r\n",
       "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n",
       "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Smallest value of AOOverlap matrix is 0.0336407\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Smallest value of AOOverlap matrix is 0.0336407\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2708,10 +2708,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -2765,74 +2765,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot -0.0359472398464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot -0.016487997892\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot -0.0306837610599\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot 0.000106876037663\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 0.000315586011694\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -0.00235284545872\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 2.08700287342e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -2.49285406539e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 1.08550543408e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -2.62268429196e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 3.00317798801e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -4.09762890285e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 8.25971389735e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -3.22444293488e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 1.31692557025e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -2.50111042988e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692557e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot 0.000106876037627\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 0.000315586011724\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -0.00235284545864\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 2.08700287386e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -2.49285434961e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 1.08550543722e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -2.62225796632e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 3.00317804939e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -4.09755784858e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 8.25971403869e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -3.22657456309e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 1.31692256524e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -2.52953213931e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692257e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -2852,44 +2852,44 @@
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
       "T00 ERR ...     16      0   +1.7110608067\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.00699744426793\r\n",
-      "\t\t dy=0.00987002179615\r\n",
+      "\t\t dy=0.00987002179614\r\n",
       "\t\t dz=-0.00920995433495\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DFT calculation took 1.801792565 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DFT calculation took 1.876818303 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006100905345\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003001749197\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 --Total Energy all regions -40.24211367\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 --Total Energy all regions -40.24211367\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2899,10 +2899,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -2956,74 +2956,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Total Energy -40.1612611508\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 DIIs error 0.219710694807\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Total Energy -40.1972265256\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 DIIs error 0.128786956338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Delta Etot -0.0359653748476\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2137233083\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.0793434828999\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -0.0164967826907\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2444216105\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.0296179574865\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -0.0306983021702\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2443154623\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.0311898024755\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot 0.00010614816334\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466692301\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.000313153880653\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -0.00235376778971\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694754\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 2.08661333309e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -2.4532625531e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694757\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 1.08473658505e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -2.62836863385e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 3.0063333826e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -4.08803657592e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 8.27826919199e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -3.25286464431e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 1.32054360087e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -2.51532128459e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy has converged to -2.51532128e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3205436e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Final Single Point Energy -40.2466694761 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Final Local Exc contribution -5.18438664646 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Total Energy -40.1612611508\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 DIIs error 0.219710694807\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.1972265256\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.128786956338\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.0359653748476\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2137233083\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.0793434828998\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.0164967826908\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2444216105\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.0296179574865\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.0306983021701\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2443154623\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.0311898024755\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot 0.000106148163319\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466692301\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.000313153880613\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.00235376778974\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694754\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 2.08661333148e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -2.45326262416e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694757\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 1.08473658509e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -2.62815547103e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 3.00633338504e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -4.08846290156e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 8.27826931349e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -3.25144355884e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 1.32054882261e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -2.45847786573e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054882e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Final Single Point Energy -40.2466694761 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Final Local Exc contribution -5.18438664646 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492575683\r\n",
@@ -3043,44 +3043,44 @@
       "T00 ERR ...     14      0   +1.0885046099\r\n",
       "T00 ERR ...     15      0   +1.0894811770\r\n",
       "T00 ERR ...     16      0   +1.7107222299\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00685376198586\r\n",
-      "\t\t dy=0.0092344596333\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00685376198584\r\n",
+      "\t\t dy=0.00923445963331\r\n",
       "\t\t dz=-0.00815833189802\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DFT calculation took 1.779754968 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 CG: #iterations: 2, estimated error: 3.22550455169e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DFT calculation took 1.882465123 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 CG: #iterations: 2, estimated error: 3.22550455165e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814217\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840325\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261106e-05 MaxDmat=0.0005641721304\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 --Total Energy all regions -40.24636919\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 --Total Energy all regions -40.24636919\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -3090,10 +3090,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -3147,74 +3147,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.1612759261\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.219710748579\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.197241349\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.128786978886\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.0359654229423\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2137381549\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.079343488077\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.0164968058627\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2444364958\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.0296179019705\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.0306983409321\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2443303494\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.0311897389336\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot 0.000106146392724\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466841197\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.000313148403332\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.00235377025967\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.246684365\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 2.08661170674e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -2.45316755354e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843652\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 1.08473724888e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -2.62787125394e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 3.00657688936e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -4.08817868447e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 8.27926709021e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -3.24575921695e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 1.32048073924e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -2.50111042988e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048074e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Final Single Point Energy -40.2466843657 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Final Local Exc contribution -5.18438673299 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.1612759261\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.219710748579\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.197241349\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.128786978886\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.0359654229422\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2137381549\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.079343488077\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.0164968058627\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2444364958\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.0296179019705\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.030698340932\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2443303494\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.0311897389336\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot 0.000106146392696\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2466841197\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.000313148403415\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.00235377025966\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.246684365\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 2.08661170757e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -2.45316698511e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2466843652\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 1.08473725016e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -2.6282265253e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 3.00657689115e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -4.08867606438e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 DIIs error 8.27926685553e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Delta Etot -3.25144355884e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 DIIs error 1.32048607519e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Delta Etot -2.44426701101e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Total Energy has converged to -2.44426701e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048608e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Final Single Point Energy -40.2466843657 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Final Local Exc contribution -5.18438673299 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492587942\r\n",
@@ -3234,26 +3234,26 @@
       "T00 ERR ...     14      0   +1.0885031086\r\n",
       "T00 ERR ...     15      0   +1.0894779289\r\n",
       "T00 ERR ...     16      0   +1.7107209314\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0068494342642\r\n",
       "\t\t dy=0.00921442548664\r\n",
-      "\t\t dz=-0.00812527464214\r\n",
+      "\t\t dz=-0.00812527464213\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DFT calculation took 1.80137604 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 CG: #iterations: 0, estimated error: 1.83589512998e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 DFT calculation took 1.895045233 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 CG: #iterations: 0, estimated error: 1.83589512972e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814189\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840353\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956953e-05 RMS Dmat=2.039532387e-06 MaxDmat=1.056655172e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Region:polarregion 1 is converged deltaE=2.832845778e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 --Total Energy all regions -40.24638408\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Job converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956958e-05 RMS Dmat=2.039532385e-06 MaxDmat=1.056655169e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Region:polarregion 1 is converged deltaE=2.832838141e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 --Total Energy all regions -40.24638408\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Job converged after 3 iterations.\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -3264,26 +3264,26 @@
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15\r\n",
       "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -3293,10 +3293,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -3350,74 +3350,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.0359472398464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.016487997892\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.0306837610599\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot 0.000106876037677\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.00031558601166\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.00235284545874\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 2.08700287396e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -2.49285399434e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 1.08550543745e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -2.62240007487e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 3.00317804652e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -4.09769995713e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DIIs error 8.25971398682e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Delta Etot -3.22302184941e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DIIs error 1.31693279684e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Delta Etot -2.54374299402e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Total Energy has converged to -2.54374299e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3169328e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot 0.000106876037705\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.00031558601166\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.00235284545869\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 2.08700287221e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -2.49285463383e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 1.08550543488e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -2.6223290206e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 3.00317800834e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -4.09748679431e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 8.25971400102e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -3.22728510582e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 1.31693241974e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -2.47268872045e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy has converged to -2.47268872e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693242e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -3437,17 +3437,17 @@
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
       "T00 ERR ...     16      0   +1.7110608067\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00699744426794\r\n",
-      "\t\t dy=0.00987002179614\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00699744426793\r\n",
+      "\t\t dy=0.00987002179615\r\n",
       "\t\t dz=-0.00920995433495\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DFT calculation took 1.778437777 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DFT calculation took 1.883781221 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -3462,26 +3462,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215366 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516\r\n",
@@ -3501,8 +3501,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.551641 DQP = -10.551825 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.825202 DQP = -0.825580 \r\n",
@@ -3521,25 +3521,25 @@
       "T00 ERR ...   Level =   14 PQP = +1.184423 DQP = +1.189876 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.185290 DQP = +1.289399 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.932946 DQP = +1.946737 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 GW calculation took 0.132630882 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44- Davidson ran for 0.007754496secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 GW calculation took 0.13843659 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48- Davidson ran for 0.007820734secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.665683099748 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.665683099747 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.774993919837 eV  lamdba = +105.31 nm <FT> = +23.0191 <K_d> = -11.2441\r\n",
       "T00 ERR ...    \r\n",
@@ -3560,28 +3560,28 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +14.350510850864 eV  lamdba = +86.41 nm <FT> = +22.8512 <K_d> = -8.5007\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44- Davidson ran for 0.008062299secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48- Davidson ran for 0.008004109secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.885549497860 eV  lamdba = +89.30 nm <FT> = +21.2565 <K_x> = +1.0501 <K_d> = -8.4211\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5170 dy = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 99.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.922940673030 eV  lamdba = +89.06 nm <FT> = +21.2950 <K_x> = +1.0609 <K_d> = -8.4329\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2393 dy = -0.6283 dz = -0.4921 |d|^2 = +0.6942 f = +0.2368\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2393 dy = +0.6283 dz = +0.4921 |d|^2 = +0.6942 f = +0.2368\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 99.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.951056700174 eV  lamdba = +88.88 nm <FT> = +21.3243 <K_x> = +1.1321 <K_d> = -8.5054\r\n",
@@ -3589,7 +3589,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 99.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.588375602346 eV  lamdba = +85.00 nm <FT> = +22.7977 <K_x> = +0.2774 <K_d> = -8.4867\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1094 dy = -0.0315 dz = +0.0353 |d|^2 = +0.0142 f = +0.0051\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1094 dy = +0.0315 dz = -0.0353 |d|^2 = +0.0142 f = +0.0051\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 58.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.611884246654 eV  lamdba = +84.86 nm <FT> = +22.8232 <K_x> = +0.2741 <K_d> = -8.4854\r\n",
@@ -3602,52 +3602,52 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0255 dy = -0.0025 dz = +0.0434 |d|^2 = +0.0025 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +14.985587006341 eV  lamdba = +82.75 nm <FT> = +22.8504 <K_x> = +0.7057 <K_d> = -8.5705\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0094 dy = -0.0298 dz = -0.0090 |d|^2 = +0.0011 f = +0.0004\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +16.009228355993 eV  lamdba = +77.46 nm <FT> = +23.1898 <K_x> = +2.2410 <K_d> = -9.4215\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9436 dy = -0.9034 dz = +0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.024580356911 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.024580356910 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 BSE calculation took 0.018384372 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 BSE calculation took 0.018473436 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0001193903899\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001029655844\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 --Total Energy all regions -39.73109965\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 --Total Energy all regions -39.73109965\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -3657,10 +3657,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0058 -0.0022 -0.0061\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0056 -0.0018 +0.0008\r\n",
@@ -3714,74 +3714,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.14677432\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.219658442692\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.1826940559\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.128764565669\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Delta Etot -0.0359197359127\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.1991688244\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.079338018363\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Delta Etot -0.0164747684455\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.2298305277\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.0296198858708\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Delta Etot -0.030661703319\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2297226299\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 0.0311999755746\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot 0.000107897781817\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.232074057\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 0.000319005894121\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -0.00235142707851\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743119\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 2.08042244073e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -2.54917409848e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743122\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 1.08535260726e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -2.55070631283e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 3.02455666652e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -4.09180245242e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 8.29597300923e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -3.2684965845e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 1.36679527732e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -2.65032440439e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy has converged to -2.6503244e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36679528e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Final Single Point Energy -40.2320743126 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Final Local Exc contribution -5.1843025672 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.14677432\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.219658442692\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.1826940559\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.128764565669\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.0359197359127\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.1991688244\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.079338018363\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.0164747684455\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2298305277\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.0296198858708\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.030661703319\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2297226299\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.0311999755746\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot 0.000107897781874\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.232074057\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.000319005894133\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.00235142707851\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743119\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 2.08042244112e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -2.54917381426e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743122\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 1.08535260649e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -2.55042209574e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 3.02455664433e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -4.09229983234e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 8.29597264813e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -3.26707549902e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 1.36676896304e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -2.64321897703e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy has converged to -2.64321898e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36676896e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Final Single Point Energy -40.2320743126 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Final Local Exc contribution -5.1843025672 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1480530314\r\n",
@@ -3801,17 +3801,17 @@
       "T00 ERR ...     14      0   +1.0898638092\r\n",
       "T00 ERR ...     15      0   +1.0916778626\r\n",
       "T00 ERR ...     16      0   +1.7119905785\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.011273463217\r\n",
-      "\t\t dy=0.0290091967915\r\n",
-      "\t\t dz=-0.0123141534072\r\n",
+      "\t\t dy=0.0290091967914\r\n",
+      "\t\t dz=-0.0123141534073\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DFT calculation took 1.783542502 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DFT calculation took 1.88457634 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -3826,26 +3826,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215441 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507\r\n",
@@ -3865,8 +3865,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550701 DQP = -10.550886 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824221 DQP = -0.824634 \r\n",
@@ -3885,23 +3885,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185321 DQP = +1.191196 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.186715 DQP = +1.289759 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933716 DQP = +1.947538 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 GW calculation took 0.129033329 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46- Davidson ran for 0.007641125secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 GW calculation took 0.144067195 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51- Davidson ran for 0.007748558secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.619603174146 eV  lamdba = +106.72 nm <FT> = +22.8814 <K_d> = -11.2618\r\n",
       "T00 ERR ...    \r\n",
@@ -3911,9 +3911,9 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.865605923801 eV  lamdba = +104.50 nm <FT> = +22.4625 <K_d> = -10.5969\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.686164683382 eV  lamdba = +90.60 nm <FT> = +22.2624 <K_d> = -8.5762\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.686164683381 eV  lamdba = +90.60 nm <FT> = +22.2624 <K_d> = -8.5762\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.776237527110 eV  lamdba = +90.01 nm <FT> = +22.3089 <K_d> = -8.5327\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.776237527109 eV  lamdba = +90.01 nm <FT> = +22.3089 <K_d> = -8.5327\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.920043439218 eV  lamdba = +89.08 nm <FT> = +22.3804 <K_d> = -8.4604\r\n",
       "T00 ERR ...    \r\n",
@@ -3925,27 +3925,27 @@
       "T00 ERR ...   T =   10 Omega = +14.358765186901 eV  lamdba = +86.36 nm <FT> = +22.8525 <K_d> = -8.4937\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46- Davidson ran for 0.011238007secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51- Davidson ran for 0.008273576secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.853532391813 eV  lamdba = +89.51 nm <FT> = +21.2270 <K_x> = +1.0021 <K_d> = -8.3756\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5199 dy = -0.4558 dz = +0.3451 |d|^2 = +0.5971 f = +0.2027\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 99.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.911334530855 eV  lamdba = +89.14 nm <FT> = +21.2962 <K_x> = +1.0487 <K_d> = -8.4336\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.911334530854 eV  lamdba = +89.14 nm <FT> = +21.2962 <K_x> = +1.0487 <K_d> = -8.4336\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2448 dy = -0.6230 dz = -0.4810 |d|^2 = +0.6795 f = +0.2316\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.6%\r\n",
       "T00 ERR ... \r\n",
@@ -3957,7 +3957,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1529 dy = -0.0502 dz = +0.0252 |d|^2 = +0.0265 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.603053905139 eV  lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.603053905138 eV  lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0385 dy = +0.1014 dz = +0.1684 |d|^2 = +0.0401 f = +0.0144\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 56.7%\r\n",
       "T00 ERR ... \r\n",
@@ -3965,7 +3965,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0961 dy = -0.0026 dz = +0.0759 |d|^2 = +0.0150 f = +0.0054\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.982533297411 eV  lamdba = +82.76 nm <FT> = +22.8486 <K_x> = +0.7042 <K_d> = -8.5702\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.982533297410 eV  lamdba = +82.76 nm <FT> = +22.8486 <K_x> = +0.7042 <K_d> = -8.5702\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0429 dy = -0.0570 dz = -0.0722 |d|^2 = +0.0103 f = +0.0038\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.000944926913 eV  lamdba = +82.66 nm <FT> = +22.8816 <K_x> = +0.6835 <K_d> = -8.5641\r\n",
@@ -3976,45 +3976,45 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9382 dy = +0.8768 dz = -0.5418 |d|^2 = +1.9427 f = +0.7616\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 58.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.029823152366 eV  lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2960 <K_d> = -9.4906\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.029823152365 eV  lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2960 <K_d> = -9.4906\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 BSE calculation took 0.021457239 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 BSE calculation took 0.018538828 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0005315652092\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001441830663\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 --Total Energy all regions -39.72152455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 --Total Energy all regions -39.72152455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -4024,10 +4024,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0076 -0.0006 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0078 +0.0004 +0.0004\r\n",
@@ -4081,74 +4081,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.1461104361\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.219657090107\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.1820291538\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.128764191557\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.0359187177227\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.1985034856\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.0793380177009\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.016474331752\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2291644176\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.0296232169398\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.0306609320061\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2290565164\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.0312032228138\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot 0.000107901128757\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314078768\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.000319032567245\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.00235136040769\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081318\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 2.06134472018e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -2.5496924394e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081321\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 1.08375740438e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -2.48547848969e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 3.25965790127e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -3.9883474301e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 8.88688272319e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -3.90727450394e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 1.37598343722e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -2.8492763704e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy has converged to -2.84927637e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37598344e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Final Single Point Energy -40.2314081325 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Final Local Exc contribution -5.18429843973 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.1461104361\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.219657090107\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.1820291538\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.128764191557\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot -0.0359187177227\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.1985034856\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.0793380177009\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot -0.0164743317519\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.2291644176\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.0296232169398\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot -0.0306609320061\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.2290565164\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.0312032228138\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot 0.000107901128729\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314078768\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 0.000319032567273\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -0.00235136040764\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081318\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 2.06134472288e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -2.54969222624e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081321\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 1.08375740893e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -2.48633114097e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 3.25965797118e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -3.98763688736e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 8.88688292245e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -3.90940613215e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 1.37598139638e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -2.87769807983e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3759814e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Final Single Point Energy -40.2314081325 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Final Local Exc contribution -5.18429843973 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479923570\r\n",
@@ -4168,17 +4168,17 @@
       "T00 ERR ...     14      0   +1.0901107966\r\n",
       "T00 ERR ...     15      0   +1.0920241228\r\n",
       "T00 ERR ...     16      0   +1.7120593565\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0150025182632\r\n",
       "\t\t dy=0.0336860379671\r\n",
       "\t\t dz=-0.0134526153688\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DFT calculation took 1.783882142 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DFT calculation took 1.889823204 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -4193,26 +4193,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215481 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -4232,8 +4232,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550643 DQP = -10.550828 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824156 DQP = -0.824587 \r\n",
@@ -4252,63 +4252,63 @@
       "T00 ERR ...   Level =   14 PQP = +1.185456 DQP = +1.191534 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187121 DQP = +1.289775 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933756 DQP = +1.947586 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 GW calculation took 0.134479207 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49- Davidson ran for 0.007488587secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 GW calculation took 0.139022052 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53- Davidson ran for 0.007554583secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.603127102382 eV  lamdba = +106.87 nm <FT> = +22.8275 <K_d> = -11.2244\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.766167613176 eV  lamdba = +105.39 nm <FT> = +22.9570 <K_d> = -11.1909\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.766167613177 eV  lamdba = +105.39 nm <FT> = +22.9570 <K_d> = -11.1909\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.816411199883 eV  lamdba = +104.94 nm <FT> = +22.4167 <K_d> = -10.6003\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.816411199884 eV  lamdba = +104.94 nm <FT> = +22.4167 <K_d> = -10.6003\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.874668606378 eV  lamdba = +104.42 nm <FT> = +22.4735 <K_d> = -10.5988\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.667861989886 eV  lamdba = +90.72 nm <FT> = +22.2529 <K_d> = -8.5851\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.667861989887 eV  lamdba = +90.72 nm <FT> = +22.2529 <K_d> = -8.5851\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.763161924050 eV  lamdba = +90.10 nm <FT> = +22.3021 <K_d> = -8.5389\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.932456841192 eV  lamdba = +89.00 nm <FT> = +22.3883 <K_d> = -8.4558\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.932456841193 eV  lamdba = +89.00 nm <FT> = +22.3883 <K_d> = -8.4558\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    8 Omega = +14.135966276687 eV  lamdba = +87.72 nm <FT> = +22.7404 <K_d> = -8.6044\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.222665296472 eV  lamdba = +87.18 nm <FT> = +22.8412 <K_d> = -8.6185\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.366470176068 eV  lamdba = +86.31 nm <FT> = +22.8589 <K_d> = -8.4924\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.366470176069 eV  lamdba = +86.31 nm <FT> = +22.8589 <K_d> = -8.4924\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 61.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49- Davidson ran for 0.008393591secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53- Davidson ran for 0.008444547secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.844365793551 eV  lamdba = +89.57 nm <FT> = +21.2221 <K_x> = +0.9871 <K_d> = -8.3648\r\n",
+      "T00 ERR ...   S =    1 Omega = +13.844365793552 eV  lamdba = +89.57 nm <FT> = +21.2221 <K_x> = +0.9871 <K_d> = -8.3648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.8%\r\n",
       "T00 ERR ... \r\n",
@@ -4316,72 +4316,72 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2211 dy = +0.6235 dz = +0.4776 |d|^2 = +0.6657 f = +0.2268\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.962496962031 eV  lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1752 <K_d> = -8.5648\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.962496962032 eV  lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1752 <K_d> = -8.5648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6219 dy = -0.2945 dz = +0.6416 |d|^2 = +0.8850 f = +0.3027\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.556199454884 eV  lamdba = +85.19 nm <FT> = +22.7280 <K_x> = +0.3296 <K_d> = -8.5013\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.556199454885 eV  lamdba = +85.19 nm <FT> = +22.7280 <K_x> = +0.3296 <K_d> = -8.5013\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1630 dy = +0.0599 dz = -0.0313 |d|^2 = +0.0311 f = +0.0111\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 75.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601670280806 eV  lamdba = +84.92 nm <FT> = +22.7896 <K_x> = +0.3120 <K_d> = -8.5000\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0473 dy = +0.1157 dz = +0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0473 dy = -0.1157 dz = -0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 58.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.633252657788 eV  lamdba = +84.74 nm <FT> = +22.8438 <K_x> = +0.2777 <K_d> = -8.4882\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.633252657789 eV  lamdba = +84.74 nm <FT> = +22.8438 <K_x> = +0.2777 <K_d> = -8.4882\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1132 dy = +0.0127 dz = -0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.987794406127 eV  lamdba = +82.73 nm <FT> = +22.8521 <K_x> = +0.7062 <K_d> = -8.5705\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0528 dy = +0.0773 dz = +0.0688 |d|^2 = +0.0135 f = +0.0050\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0528 dy = -0.0773 dz = -0.0688 |d|^2 = +0.0135 f = +0.0050\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.009516911839 eV  lamdba = +82.61 nm <FT> = +22.8976 <K_x> = +0.6730 <K_d> = -8.5611\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0278 dy = +0.0470 dz = -0.0334 |d|^2 = +0.0041 f = +0.0015\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 66.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +16.000038454809 eV  lamdba = +77.50 nm <FT> = +23.1718 <K_x> = +2.1983 <K_d> = -9.3700\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9151 dy = -0.8760 dz = +0.5650 |d|^2 = +1.9241 f = +0.7542\r\n",
+      "T00 ERR ...   S =    9 Omega = +16.000038454810 eV  lamdba = +77.50 nm <FT> = +23.1718 <K_x> = +2.1983 <K_d> = -9.3700\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9151 dy = +0.8760 dz = -0.5650 |d|^2 = +1.9241 f = +0.7542\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 59.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031040524095 eV  lamdba = +77.35 nm <FT> = +23.2236 <K_x> = +2.2792 <K_d> = -9.4717\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4309 dy = +1.0685 dz = +0.8476 |d|^2 = +2.0457 f = +0.8035\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 BSE calculation took 0.018356844 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 BSE calculation took 0.018494265 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 CG: #iterations: 5, estimated error: 3.94306387928e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 CG: #iterations: 5, estimated error: 3.94306387925e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0006914774473\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001601742901\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 --Total Energy all regions -39.72103533\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 --Inter Region SCF Iteration 4 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 --Total Energy all regions -39.72103533\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 --Inter Region SCF Iteration 4 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -4391,10 +4391,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0084 +0.0002 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0087 +0.0017 +0.0002\r\n",
@@ -4448,74 +4448,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.1458598207\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.219656742681\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.18177831\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.128764129509\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.0359184893321\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.1982525566\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.0793380371981\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.0164742465678\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.2289133259\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.0296216588801\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.0306607692472\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.2288054327\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.0312016728405\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot 0.000107893193899\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.2311567742\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.000318998771133\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.00235134156119\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570292\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 2.05176369581e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -2.54942150946e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570294\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 1.08288602382e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -2.45712783453e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 3.38123572439e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -3.93569621338e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 9.015587982e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -4.23199253419e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 1.37149051907e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -2.9487523534e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37149052e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Final Single Point Energy -40.2311570298 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Final Local Exc contribution -5.1842972773 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.1458598207\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.219656742681\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.18177831\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.128764129509\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0359184893321\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.1982525566\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.0793380371981\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0164742465678\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2289133259\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.0296216588801\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0306607692472\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2288054327\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.0312016728405\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot 0.000107893193906\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311567742\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.000318998771172\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0023513415612\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570292\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 2.05176369504e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -2.54942094102e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570294\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 1.08288602213e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -2.45734099735e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 3.38123570729e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -3.93598043047e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 9.01558783391e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -4.23341361966e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DIIs error 1.37150487947e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Delta Etot -2.91322521662e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Total Energy has converged to -2.91322522e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37150488e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Final Single Point Energy -40.2311570298 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Final Local Exc contribution -5.1842972773 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479683078\r\n",
@@ -4535,17 +4535,17 @@
       "T00 ERR ...     14      0   +1.0902661920\r\n",
       "T00 ERR ...     15      0   +1.0920981492\r\n",
       "T00 ERR ...     16      0   +1.7120862101\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0171961071928\r\n",
-      "\t\t dy=0.03485178662\r\n",
+      "\t\t dy=0.0348517866199\r\n",
       "\t\t dz=-0.0139232613618\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DFT calculation took 1.802320785 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DFT calculation took 1.897710287 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -4560,26 +4560,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215499 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -4599,8 +4599,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550618 DQP = -10.550803 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824131 DQP = -0.824570 \r\n",
@@ -4619,29 +4619,29 @@
       "T00 ERR ...   Level =   14 PQP = +1.185570 DQP = +1.191547 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187236 DQP = +1.289789 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933779 DQP = +1.947610 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 GW calculation took 0.132135084 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51- Davidson ran for 0.0075437secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 GW calculation took 0.139436071 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56- Davidson ran for 0.007657386secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.596180714271 eV  lamdba = +106.93 nm <FT> = +22.8066 <K_d> = -11.2105\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.766968309094 eV  lamdba = +105.38 nm <FT> = +22.9498 <K_d> = -11.1829\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.821827371795 eV  lamdba = +104.89 nm <FT> = +22.4523 <K_d> = -10.6305\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.821827371796 eV  lamdba = +104.89 nm <FT> = +22.4523 <K_d> = -10.6305\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875782489345 eV  lamdba = +104.41 nm <FT> = +22.4654 <K_d> = -10.5896\r\n",
       "T00 ERR ...    \r\n",
@@ -4659,32 +4659,32 @@
       "T00 ERR ...   T =   10 Omega = +14.370760772512 eV  lamdba = +86.29 nm <FT> = +22.8625 <K_d> = -8.4918\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51- Davidson ran for 0.008260383secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56- Davidson ran for 0.008269144secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.841018751955 eV  lamdba = +89.59 nm <FT> = +21.2211 <K_x> = +0.9816 <K_d> = -8.3617\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.902573923801 eV  lamdba = +89.19 nm <FT> = +21.2948 <K_x> = +1.0336 <K_d> = -8.4258\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2054 dy = +0.6244 dz = +0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.902573923802 eV  lamdba = +89.19 nm <FT> = +21.2948 <K_x> = +1.0336 <K_d> = -8.4258\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2054 dy = -0.6244 dz = -0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.964478239547 eV  lamdba = +88.80 nm <FT> = +21.3551 <K_x> = +1.1809 <K_d> = -8.5715\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6221 dy = +0.3073 dz = -0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6221 dy = -0.3073 dz = +0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.553151723761 eV  lamdba = +85.20 nm <FT> = +22.7212 <K_x> = +0.3347 <K_d> = -8.5027\r\n",
@@ -4692,11 +4692,11 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601354343641 eV  lamdba = +84.92 nm <FT> = +22.7856 <K_x> = +0.3181 <K_d> = -8.5023\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0476 dy = +0.1230 dz = +0.2068 |d|^2 = +0.0602 f = +0.0215\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0476 dy = -0.1230 dz = -0.2068 |d|^2 = +0.0602 f = +0.0215\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 59.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.635546274387 eV  lamdba = +84.73 nm <FT> = +22.8459 <K_x> = +0.2781 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1179 dy = -0.0200 dz = +0.0860 |d|^2 = +0.0217 f = +0.0078\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1179 dy = +0.0200 dz = -0.0860 |d|^2 = +0.0217 f = +0.0078\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.989501459370 eV  lamdba = +82.72 nm <FT> = +22.8533 <K_x> = +0.7066 <K_d> = -8.5704\r\n",
@@ -4713,42 +4713,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031470675674 eV  lamdba = +77.35 nm <FT> = +23.2242 <K_x> = +2.2784 <K_d> = -9.4711\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4228 dy = -1.0702 dz = -0.8490 |d|^2 = +2.0448 f = +0.8031\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 BSE calculation took 0.018354599 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 BSE calculation took 0.018511886 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 CG: #iterations: 5, estimated error: 1.82320981151e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 CG: #iterations: 5, estimated error: 1.82320981154e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007586913405\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001668956795\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Writing checkpoint to checkpoint_iter_4.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Writing checkpoint to checkpoint_iter_4.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 --Total Energy all regions -39.72084001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 --Inter Region SCF Iteration 5 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Region:polarregion 1 is not converged deltaE=6.72138932e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 --Total Energy all regions -39.72084001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 --Inter Region SCF Iteration 5 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -4758,10 +4758,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0087 +0.0007 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0091 +0.0023 +0.0000\r\n",
@@ -4815,74 +4815,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Total Energy -40.1457508062\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 DIIs error 0.219656634866\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.1816692356\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.128764122054\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.0359184293979\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.1981434648\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.0793380500478\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.016474229221\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2288041953\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.0296202360613\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.0306607304651\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2286963076\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.0312002643586\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot 0.000107887675938\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310476427\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.000318973655858\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.00235133507844\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478976\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 2.04716167367e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -2.54919804377e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478978\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 1.08244856165e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -2.44298803409e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478982\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 3.44413812205e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -3.91011667489e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 9.06044451721e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -4.391154107e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 1.36764879782e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -3.04112290905e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3676488e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Final Single Point Energy -40.2310478983 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Final Local Exc contribution -5.18429688777 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.1457508062\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.219656634866\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.1816692356\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.128764122054\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Delta Etot -0.0359184293979\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.1981434648\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.0793380500478\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Delta Etot -0.016474229221\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.2288041953\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.0296202360613\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Delta Etot -0.0306607304652\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2286963076\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 0.0312002643586\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot 0.00010788767608\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310476427\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 0.000318973655903\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -0.00235133507854\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478976\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 2.04716167388e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -2.5491976885e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478978\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 1.08244856224e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -2.44298803409e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478982\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 3.44413813733e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -3.91018772916e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 9.06044468129e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -4.391154107e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 1.36763326265e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -3.00559577227e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763326e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Final Single Point Energy -40.2310478983 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Final Local Exc contribution -5.18429688777 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479575567\r\n",
@@ -4902,17 +4902,17 @@
       "T00 ERR ...     14      0   +1.0903483338\r\n",
       "T00 ERR ...     15      0   +1.0921146081\r\n",
       "T00 ERR ...     16      0   +1.7120980743\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0183319173687\r\n",
       "\t\t dy=0.0351817247363\r\n",
       "\t\t dz=-0.014130630526\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DFT calculation took 1.783492825 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DFT calculation took 1.884971797 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -4927,26 +4927,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215507 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -4966,8 +4966,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550607 DQP = -10.550793 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824121 DQP = -0.824562 \r\n",
@@ -4986,23 +4986,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185652 DQP = +1.191529 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187269 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933784 DQP = +1.947615 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 GW calculation took 0.132032734 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53- Davidson ran for 0.007482846secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 GW calculation took 0.136349934 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58- Davidson ran for 0.008260609secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.593064717768 eV  lamdba = +106.96 nm <FT> = +22.7976 <K_d> = -11.2046\r\n",
       "T00 ERR ...    \r\n",
@@ -5012,41 +5012,41 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875650160854 eV  lamdba = +104.42 nm <FT> = +22.4582 <K_d> = -10.5826\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.658721174986 eV  lamdba = +90.78 nm <FT> = +22.2481 <K_d> = -8.5894\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.658721174985 eV  lamdba = +90.78 nm <FT> = +22.2481 <K_d> = -8.5894\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.753158477043 eV  lamdba = +90.16 nm <FT> = +22.2968 <K_d> = -8.5437\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.940927567409 eV  lamdba = +88.95 nm <FT> = +22.3937 <K_d> = -8.4528\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.130538416836 eV  lamdba = +87.75 nm <FT> = +22.7328 <K_d> = -8.6022\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.130538416837 eV  lamdba = +87.75 nm <FT> = +22.7328 <K_d> = -8.6022\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.225578813985 eV  lamdba = +87.17 nm <FT> = +22.8416 <K_d> = -8.6161\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.372864641927 eV  lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.372864641928 eV  lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 58.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53- Davidson ran for 0.008213646secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58- Davidson ran for 0.009859562secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839645778677 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9794 <K_d> = -8.3606\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.901164503551 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.901164503550 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
@@ -5059,18 +5059,18 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601240001630 eV  lamdba = +84.92 nm <FT> = +22.7837 <K_x> = +0.3209 <K_d> = -8.5034\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0470 dy = -0.1265 dz = -0.2119 |d|^2 = +0.0631 f = +0.0226\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0470 dy = +0.1265 dz = +0.2119 |d|^2 = +0.0631 f = +0.0226\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.636602211576 eV  lamdba = +84.72 nm <FT> = +22.8470 <K_x> = +0.2780 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1196 dy = +0.0241 dz = -0.0843 |d|^2 = +0.0220 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1196 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990202851424 eV  lamdba = +82.72 nm <FT> = +22.8539 <K_x> = +0.7066 <K_d> = -8.5703\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0544 dy = -0.0860 dz = -0.0619 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0544 dy = +0.0860 dz = +0.0619 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.013857674057 eV  lamdba = +82.59 nm <FT> = +22.9052 <K_x> = +0.6681 <K_d> = -8.5594\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0207 dy = -0.0445 dz = +0.0319 |d|^2 = +0.0034 f = +0.0013\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0207 dy = +0.0445 dz = -0.0319 |d|^2 = +0.0034 f = +0.0013\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 69.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.999217943457 eV  lamdba = +77.50 nm <FT> = +23.1691 <K_x> = +2.1906 <K_d> = -9.3604\r\n",
@@ -5080,42 +5080,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031660197433 eV  lamdba = +77.35 nm <FT> = +23.2247 <K_x> = +2.2789 <K_d> = -9.4719\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 BSE calculation took 0.018244695 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 BSE calculation took 0.020690729 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 CG: #iterations: 4, estimated error: 2.79197056175e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 CG: #iterations: 4, estimated error: 2.7919705617e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007888332959\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.00169909875\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Writing checkpoint to checkpoint_iter_5.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575395e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 --Total Energy all regions -39.72075119\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 --Inter Region SCF Iteration 6 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Writing checkpoint to checkpoint_iter_5.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575394e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 --Total Energy all regions -39.72075119\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 --Inter Region SCF Iteration 6 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -5125,10 +5125,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0088 +0.0009 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0093 +0.0026 -0.0000\r\n",
@@ -5182,74 +5182,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.1456999885\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.219656595376\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.1816183995\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.128764123013\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.0359184109961\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.1980926253\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.0793380568514\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.0164742257879\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2287533453\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.0296194045295\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.0306607200513\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2286454607\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.031199442009\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot 0.000107884684716\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309967932\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.00031895974361\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.00235133250543\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309970481\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 2.04495632834e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -2.54907241981e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309970483\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 1.08223442282e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -2.43524311827e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 3.47373807246e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -3.89981380522e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DIIs error 9.07910967101e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Delta Etot -4.47357706435e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Total Energy -40.2309970488\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DIIs error 1.36524973043e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Delta Etot -2.91322521662e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Total Energy has converged to -2.91322522e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524973e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Final Single Point Energy -40.2309970488 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Final Local Exc contribution -5.18429673679 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.1456999885\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.219656595376\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.1816183995\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.128764123013\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.0359184109961\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.1980926253\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.0793380568514\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.0164742257879\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2287533453\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.0296194045295\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.0306607200513\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2286454607\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.031199442009\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot 0.000107884684716\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309967932\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.000318959743589\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.00235133250545\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970481\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 2.04495632829e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -2.54907277508e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970483\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 1.08223442408e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -2.43417730417e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 3.47373809631e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -3.90059540223e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 9.07910970967e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -4.46647163699e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Total Energy -40.2309970488\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DIIs error 1.36524774641e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Delta Etot -2.95585778076e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524775e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Final Single Point Energy -40.2309970488 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Final Local Exc contribution -5.18429673679 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479524769\r\n",
@@ -5269,17 +5269,17 @@
       "T00 ERR ...     14      0   +1.0903893072\r\n",
       "T00 ERR ...     15      0   +1.0921185208\r\n",
       "T00 ERR ...     16      0   +1.7121036372\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0188937217358\r\n",
       "\t\t dy=0.035289848783\r\n",
       "\t\t dz=-0.0142242586416\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DFT calculation took 1.791447578 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DFT calculation took 1.880276047 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -5294,26 +5294,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215511 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -5333,8 +5333,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550602 DQP = -10.550788 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824116 DQP = -0.824559 \r\n",
@@ -5353,23 +5353,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185687 DQP = +1.191528 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187296 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933786 DQP = +1.947617 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 GW calculation took 0.13168014 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56- Davidson ran for 0.010490099secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 GW calculation took 0.137455906 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1- Davidson ran for 0.00951518secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.591622701921 eV  lamdba = +106.97 nm <FT> = +22.7934 <K_d> = -11.2018\r\n",
       "T00 ERR ...    \r\n",
@@ -5385,29 +5385,29 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.942229649741 eV  lamdba = +88.94 nm <FT> = +22.3946 <K_d> = -8.4523\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.130018412425 eV  lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.130018412426 eV  lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226017803698 eV  lamdba = +87.16 nm <FT> = +22.8417 <K_d> = -8.6157\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.373871220742 eV  lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.373871220743 eV  lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 57.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56- Davidson ran for 0.008272854secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1- Davidson ran for 0.008334168secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839021873090 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9784 <K_d> = -8.3602\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915\r\n",
@@ -5418,7 +5418,7 @@
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.965874301220 eV  lamdba = +88.79 nm <FT> = +21.3569 <K_x> = +1.1849 <K_d> = -8.5759\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3166 dz = +0.6421 |d|^2 = +0.8999 f = +0.3079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3166 dz = -0.6421 |d|^2 = +0.8999 f = +0.3079\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551521590708 eV  lamdba = +85.21 nm <FT> = +22.7172 <K_x> = +0.3379 <K_d> = -8.5036\r\n",
@@ -5426,63 +5426,63 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601199370555 eV  lamdba = +84.92 nm <FT> = +22.7829 <K_x> = +0.3222 <K_d> = -8.5039\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0465 dy = +0.1282 dz = +0.2142 |d|^2 = +0.0645 f = +0.0231\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0465 dy = -0.1282 dz = -0.2142 |d|^2 = +0.0645 f = +0.0231\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637094842539 eV  lamdba = +84.72 nm <FT> = +22.8476 <K_x> = +0.2779 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1202 dy = -0.0262 dz = +0.0832 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1202 dy = +0.0262 dz = -0.0832 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990522848015 eV  lamdba = +82.72 nm <FT> = +22.8541 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0542 dy = -0.0870 dz = -0.0606 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014389990470 eV  lamdba = +82.59 nm <FT> = +22.9061 <K_x> = +0.6675 <K_d> = -8.5592\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0192 dy = +0.0442 dz = -0.0312 |d|^2 = +0.0033 f = +0.0012\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014389990471 eV  lamdba = +82.59 nm <FT> = +22.9061 <K_x> = +0.6675 <K_d> = -8.5592\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0192 dy = -0.0442 dz = +0.0312 |d|^2 = +0.0033 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.999102976035 eV  lamdba = +77.50 nm <FT> = +23.1687 <K_x> = +2.1895 <K_d> = -9.3590\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.999102976036 eV  lamdba = +77.50 nm <FT> = +23.1687 <K_x> = +2.1895 <K_d> = -9.3590\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8962 dy = -0.8748 dz = +0.5851 |d|^2 = +1.9108 f = +0.7490\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031749344903 eV  lamdba = +77.35 nm <FT> = +23.2249 <K_x> = +2.2793 <K_d> = -9.4725\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4357 dy = +1.0789 dz = +0.8320 |d|^2 = +2.0461 f = +0.8037\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 BSE calculation took 0.021329569 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 BSE calculation took 0.020476852 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 CG: #iterations: 3, estimated error: 4.09466171242e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 CG: #iterations: 3, estimated error: 4.09466171205e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008027741751\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001713039629\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Writing checkpoint to checkpoint_iter_6.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139745e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807228\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 --Total Energy all regions -39.72070933\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 --Inter Region SCF Iteration 7 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Writing checkpoint to checkpoint_iter_6.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139743e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 --Total Energy all regions -39.72070933\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 --Inter Region SCF Iteration 7 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -5492,10 +5492,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0010 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -5549,74 +5549,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Total Energy -40.1456786595\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 DIIs error 0.219656579317\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Total Energy -40.1815970641\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 DIIs error 0.128764124506\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Delta Etot -0.0359184046257\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Total Energy -40.1980712894\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 DIIs error 0.079338060238\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Delta Etot -0.0164742252934\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2287320064\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 0.0296189713791\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -0.0306607169967\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2286241232\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 0.0311990138352\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot 0.000107883174337\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309754546\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 0.000318952654866\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -0.00235133140116\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757095\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 2.0439022111e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -2.54900754726e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757098\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 1.08213101672e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -2.43225883878e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 3.48776078786e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -3.89427157188e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 9.08746728543e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -4.49560388915e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 1.36398947213e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -2.99849034491e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36398947e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Final Single Point Energy -40.2309757102 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Final Local Exc contribution -5.18429667271 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Total Energy -40.1456786595\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 DIIs error 0.219656579317\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Total Energy -40.1815970641\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 DIIs error 0.128764124506\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Delta Etot -0.0359184046258\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Total Energy -40.1980712894\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 DIIs error 0.079338060238\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Delta Etot -0.0164742252933\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2287320064\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 0.0296189713791\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -0.0306607169967\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2286241232\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 0.0311990138352\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot 0.000107883174238\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309754546\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 0.000318952654853\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -0.00235133140112\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757095\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 2.04390221078e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -2.5490073341e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757098\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 1.08213101408e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -2.43261411015e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 3.48776073997e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -3.89348997487e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 9.08746724804e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -4.50128823104e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 1.36400023439e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -2.96296320812e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy has converged to -2.96296321e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400023e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Final Single Point Energy -40.2309757102 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Final Local Exc contribution -5.18429667271 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479503288\r\n",
@@ -5636,17 +5636,17 @@
       "T00 ERR ...     14      0   +1.0904089753\r\n",
       "T00 ERR ...     15      0   +1.0921192259\r\n",
       "T00 ERR ...     16      0   +1.7121060048\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.019166430632\r\n",
       "\t\t dy=0.0353304094202\r\n",
       "\t\t dz=-0.014266790291\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DFT calculation took 1.881628689 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DFT calculation took 1.976197998 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -5661,26 +5661,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215513 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -5700,8 +5700,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550600 DQP = -10.550785 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824114 DQP = -0.824558 \r\n",
@@ -5720,23 +5720,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185697 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289809 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933787 DQP = +1.947618 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 GW calculation took 0.129598228 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58- Davidson ran for 0.007524341secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 GW calculation took 0.136649623 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3- Davidson ran for 0.007655289secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590948138085 eV  lamdba = +106.98 nm <FT> = +22.7914 <K_d> = -11.2005\r\n",
       "T00 ERR ...    \r\n",
@@ -5752,52 +5752,52 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.942847602718 eV  lamdba = +88.93 nm <FT> = +22.3950 <K_d> = -8.4521\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129792949684 eV  lamdba = +87.76 nm <FT> = +22.7316 <K_d> = -8.6018\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129792949683 eV  lamdba = +87.76 nm <FT> = +22.7316 <K_d> = -8.6018\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226230404708 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374359431946 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374359431945 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58- Davidson ran for 0.008208083secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3- Davidson ran for 0.011161974secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838742603869 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9779 <K_d> = -8.3600\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.900151419310 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0291 <K_d> = -8.4230\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1910 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966090966324 eV  lamdba = +88.79 nm <FT> = +21.3572 <K_x> = +1.1855 <K_d> = -8.5766\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3180 dz = +0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551305432774 eV  lamdba = +85.22 nm <FT> = +22.7166 <K_x> = +0.3384 <K_d> = -8.5037\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1701 dy = -0.0698 dz = +0.0436 |d|^2 = +0.0357 f = +0.0127\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601181237015 eV  lamdba = +84.92 nm <FT> = +22.7825 <K_x> = +0.3228 <K_d> = -8.5041\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601181237014 eV  lamdba = +84.92 nm <FT> = +22.7825 <K_x> = +0.3228 <K_d> = -8.5041\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0462 dy = -0.1289 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637336086247 eV  lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637336086246 eV  lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1204 dy = +0.0272 dz = -0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990679940380 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
@@ -5814,42 +5814,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031795871956 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2796 <K_d> = -9.4728\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4390 dy = -1.0806 dz = -0.8282 |d|^2 = +2.0464 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 BSE calculation took 0.018268673 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 BSE calculation took 0.021507331 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 CG: #iterations: 3, estimated error: 2.04896588862e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 CG: #iterations: 3, estimated error: 2.04896588882e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008093249469\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001719590401\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Writing checkpoint to checkpoint_iter_7.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559467e-05 RMS Dmat=0.0006341409488 MaxDmat=0.00365354868\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Region:polarregion 1 is converged deltaE=6.55077184e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 --Total Energy all regions -39.72069171\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 --Inter Region SCF Iteration 8 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Writing checkpoint to checkpoint_iter_7.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559469e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Region:polarregion 1 is converged deltaE=6.550771841e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 --Total Energy all regions -39.72069171\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 --Inter Region SCF Iteration 8 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -5859,10 +5859,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -5916,74 +5916,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.1456674358\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.219656572574\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.1815858382\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.128764125572\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.0359184023832\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.1980600637\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.0793380619141\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.0164742254361\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2287207798\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.0296187555716\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.0306607161757\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2286128974\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.0311988005347\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot 0.000107882427159\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309642283\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.000318949140044\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.00235133091564\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644832\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 2.04339949216e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -2.54897564389e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644835\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 1.08208146484e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -2.43076669904e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644838\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 3.49441974118e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -3.89043464111e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 9.0913321547e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -4.52118342764e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 1.36335337035e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -3.06954461848e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335337e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Final Single Point Energy -40.2309644839 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Final Local Exc contribution -5.18429664439 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.1456674358\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.219656572574\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.1815858382\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.128764125572\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.0359184023832\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.1980600637\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.0793380619141\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.0164742254361\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2287207798\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.0296187555716\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.0306607161757\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2286128974\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.0311988005347\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot 0.000107882427145\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309642283\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.000318949140004\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.00235133091564\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309644832\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 2.04339949262e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -2.54897621232e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309644835\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 1.08208146572e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -2.43041142767e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309644838\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 3.49441974866e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -3.89007936974e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DIIs error 9.09133222303e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Delta Etot -4.52615722679e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DIIs error 1.36338101903e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Delta Etot -2.9487523534e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36338102e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Final Single Point Energy -40.2309644839 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Final Local Exc contribution -5.18429664439 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479491943\r\n",
@@ -6003,17 +6003,17 @@
       "T00 ERR ...     14      0   +1.0904185659\r\n",
       "T00 ERR ...     15      0   +1.0921194594\r\n",
       "T00 ERR ...     16      0   +1.7121072410\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0192977061247\r\n",
       "\t\t dy=0.0353471737007\r\n",
       "\t\t dz=-0.0142862509553\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DFT calculation took 1.779117481 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DFT calculation took 1.885119829 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -6028,26 +6028,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215513 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -6067,8 +6067,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550599 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824113 DQP = -0.824557 \r\n",
@@ -6087,27 +6087,27 @@
       "T00 ERR ...   Level =   14 PQP = +1.185714 DQP = +1.191516 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289807 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 GW calculation took 0.130950724 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1- Davidson ran for 0.007429524secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 GW calculation took 0.140322309 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6- Davidson ran for 0.007509033secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590627550521 eV  lamdba = +106.98 nm <FT> = +22.7905 <K_d> = -11.2000\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590627550520 eV  lamdba = +106.98 nm <FT> = +22.7905 <K_d> = -11.2000\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768399831501 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768399831500 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.826923914522 eV  lamdba = +104.85 nm <FT> = +22.4823 <K_d> = -10.6554\r\n",
       "T00 ERR ...    \r\n",
@@ -6127,27 +6127,27 @@
       "T00 ERR ...   T =   10 Omega = +14.374586671073 eV  lamdba = +86.26 nm <FT> = +22.8659 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1- Davidson ran for 0.008301627secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6- Davidson ran for 0.008255007secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838611776691 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9777 <K_d> = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.899998164265 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.899998164264 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
@@ -6160,14 +6160,14 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601169987715 eV  lamdba = +84.92 nm <FT> = +22.7823 <K_x> = +0.3231 <K_d> = -8.5042\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0460 dy = +0.1293 dz = +0.2158 |d|^2 = +0.0654 f = +0.0234\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1293 dz = -0.2158 |d|^2 = +0.0654 f = +0.0234\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637446478204 eV  lamdba = +84.71 nm <FT> = +22.8480 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0277 dz = +0.0823 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637446478203 eV  lamdba = +84.71 nm <FT> = +22.8480 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0277 dz = -0.0823 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.990749664800 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.990749664799 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0877 dz = +0.0596 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014741423125 eV  lamdba = +82.59 nm <FT> = +22.9067 <K_x> = +0.6671 <K_d> = -8.5591\r\n",
@@ -6181,42 +6181,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031813694298 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 BSE calculation took 0.018293459 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 BSE calculation took 0.018354201 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 CG: #iterations: 2, estimated error: 2.73665623658e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 CG: #iterations: 2, estimated error: 2.73665623748e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008124374894\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001722702944\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Writing checkpoint to checkpoint_iter_8.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497925e-06 RMS Dmat=0.000301043846 MaxDmat=0.00173324349\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Region:polarregion 1 is converged deltaE=3.112542538e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 --Total Energy all regions -39.72068217\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 --Inter Region SCF Iteration 9 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Writing checkpoint to checkpoint_iter_8.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418498003e-06 RMS Dmat=0.0003010438461 MaxDmat=0.001733243491\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Region:polarregion 1 is converged deltaE=3.11254254e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 --Total Energy all regions -39.72068217\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 --Inter Region SCF Iteration 9 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -6226,10 +6226,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -6283,74 +6283,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.145662034\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.219656569436\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.1815804354\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.128764126109\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.035918401391\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.1980546609\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.0793380627148\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.0164742255418\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.2287153768\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.0296186506909\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.0306607158465\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.2286074947\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.0311986969051\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot 0.000107882067439\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.2309588254\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.00031894744451\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.00235133068766\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590803\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 2.0431589475e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -2.54895965668e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590805\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 1.08205769809e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -2.43019826485e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 3.4975992219e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -3.88972409837e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 9.09315466686e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -4.52189397038e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.230959081\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 1.36308101777e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -3.01980662698e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36308102e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Final Single Point Energy -40.230959081 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Final Local Exc contribution -5.18429663115 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Total Energy -40.145662034\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 DIIs error 0.219656569436\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Total Energy -40.1815804354\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 DIIs error 0.128764126109\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Delta Etot -0.035918401391\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Total Energy -40.1980546609\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 DIIs error 0.0793380627148\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Delta Etot -0.0164742255418\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2287153768\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 0.0296186506909\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -0.0306607158465\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2286074947\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 0.0311986969051\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot 0.000107882067461\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309588254\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 0.000318947444581\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -0.0023513306878\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590803\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 2.04315894887e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -2.54895851981e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590805\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 1.08205770034e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -2.43048248194e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 3.49759927458e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -3.88943988128e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 9.09315489352e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -4.52331505585e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.230959081\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 1.36308694222e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -3.07665004584e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy has converged to -3.07665005e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36308694e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Final Single Point Energy -40.230959081 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Final Local Exc contribution -5.18429663115 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479486478\r\n",
@@ -6370,17 +6370,17 @@
       "T00 ERR ...     14      0   +1.0904231683\r\n",
       "T00 ERR ...     15      0   +1.0921195357\r\n",
       "T00 ERR ...     16      0   +1.7121078357\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193606710084\r\n",
       "\t\t dy=0.0353547140009\r\n",
       "\t\t dz=-0.0142953891773\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DFT calculation took 1.7815127 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DFT calculation took 1.87883036 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -6395,26 +6395,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -6434,8 +6434,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -6454,31 +6454,31 @@
       "T00 ERR ...   Level =   14 PQP = +1.185716 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187304 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 GW calculation took 0.130508382 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3- Davidson ran for 0.007471172secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 GW calculation took 0.138532474 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8- Davidson ran for 0.007512623secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590450210929 eV  lamdba = +106.98 nm <FT> = +22.7900 <K_d> = -11.1996\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590450210928 eV  lamdba = +106.98 nm <FT> = +22.7900 <K_d> = -11.1996\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768436915408 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827074595569 eV  lamdba = +104.84 nm <FT> = +22.4832 <K_d> = -10.6561\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +11.875195227654 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748\r\n",
+      "T00 ERR ...   T =    4 Omega = +11.875195227655 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656657594868 eV  lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
@@ -6494,21 +6494,21 @@
       "T00 ERR ...   T =   10 Omega = +14.374676546668 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3- Davidson ran for 0.008286308secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8- Davidson ran for 0.00840619secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838549782372 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9776 <K_d> = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5302 dy = -0.4089 dz = +0.3397 |d|^2 = +0.5638 f = +0.1911\r\n",
@@ -6527,11 +6527,11 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601152862158 eV  lamdba = +84.92 nm <FT> = +22.7822 <K_x> = +0.3232 <K_d> = -8.5043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0460 dy = +0.1295 dz = +0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1295 dz = -0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637499005976 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0280 dz = +0.0821 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0280 dz = -0.0821 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990772476224 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
@@ -6548,42 +6548,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031811994955 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 BSE calculation took 0.018295633 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 BSE calculation took 0.018570259 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 CG: #iterations: 1, estimated error: 4.81073266842e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 CG: #iterations: 1, estimated error: 4.81073266898e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008138909845\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724156439\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Writing checkpoint to checkpoint_iter_9.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.12469431e-06 RMS Dmat=0.0001436156627 MaxDmat=0.00082678158\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 --Total Energy all regions -39.7206776\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 --Inter Region SCF Iteration 10 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Writing checkpoint to checkpoint_iter_9.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694175e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815799\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 --Total Energy all regions -39.7206776\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 --Inter Region SCF Iteration 10 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -6593,10 +6593,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -6650,74 +6650,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Total Energy -40.1456604338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 DIIs error 0.219656568785\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.1815788354\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.128764126716\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.035918401647\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.1980530614\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.0793380631784\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.0164742259409\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2287137776\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.0296185989468\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.0306607162725\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2286058958\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.0311986456688\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot 0.000107881870235\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309572264\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.000318946537659\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.0023513306173\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309574813\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 2.04304566871e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -2.54895027751e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309574815\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 1.08204648148e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -2.42984299348e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309574819\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 3.49909565116e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -3.88915566418e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 9.09400775388e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -4.52686776953e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 1.36295116356e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -3.11217718263e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy has converged to -3.11217718e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36295116e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Final Single Point Energy -40.230957482 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Final Local Exc contribution -5.18429662622 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.1456604338\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.219656568785\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.1815788354\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.128764126716\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.0359184016469\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.1980530614\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.0793380631784\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.016474225941\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2287137776\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.0296185989468\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.0306607162725\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2286058958\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.0311986456688\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot 0.000107881870179\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309572264\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.000318946537718\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.00235133061724\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309574813\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 2.04304566759e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -2.54895056173e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309574815\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 1.08204648209e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -2.42977193921e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309574819\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 3.49909563606e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -3.88929777273e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DIIs error 9.09400752493e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Delta Etot -4.52473614132e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DIIs error 1.36294442679e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Delta Etot -3.07665004584e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Total Energy has converged to -3.07665005e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294443e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Final Single Point Energy -40.230957482 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Final Local Exc contribution -5.18429662622 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479484809\r\n",
@@ -6737,17 +6737,17 @@
       "T00 ERR ...     14      0   +1.0904252837\r\n",
       "T00 ERR ...     15      0   +1.0921194365\r\n",
       "T00 ERR ...     16      0   +1.7121080246\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193908901714\r\n",
       "\t\t dy=0.0353579235205\r\n",
       "\t\t dz=-0.0142991897414\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DFT calculation took 1.78841876 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DFT calculation took 1.881531967 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -6762,26 +6762,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -6801,8 +6801,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -6821,29 +6821,29 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187307 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 GW calculation took 0.135238184 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5- Davidson ran for 0.008685261secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 GW calculation took 0.138343589 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11- Davidson ran for 0.007757408secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590378251002 eV  lamdba = +106.99 nm <FT> = +22.7898 <K_d> = -11.1995\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768459600268 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768459600269 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.827147917114 eV  lamdba = +104.84 nm <FT> = +22.4836 <K_d> = -10.6565\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.827147917115 eV  lamdba = +104.84 nm <FT> = +22.4836 <K_d> = -10.6565\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875176908406 eV  lamdba = +104.42 nm <FT> = +22.4497 <K_d> = -10.5745\r\n",
       "T00 ERR ...    \r\n",
@@ -6853,7 +6853,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943325046028 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129617129980 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129617129981 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226395150804 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -6861,32 +6861,32 @@
       "T00 ERR ...   T =   10 Omega = +14.374727953325 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5- Davidson ran for 0.00872232secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11- Davidson ran for 0.008354435secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838520845897 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4088 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899890198139 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1894 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2218\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1894 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.966235210320 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5771\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9015 f = +0.3085\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.966235210321 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5771\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9015 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551129761586 eV  lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
@@ -6897,60 +6897,60 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0656 f = +0.0235\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637524140369 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637524140370 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990787877179 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014795400448 eV  lamdba = +82.59 nm <FT> = +22.9068 <K_x> = +0.6670 <K_d> = -8.5591\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0178 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0178 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.998976143326 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3578\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.998976143327 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3578\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8939 dy = -0.8746 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031815738035 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4413 dy = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 BSE calculation took 0.020397995 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 BSE calculation took 0.018918676 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 CG: #iterations: 1, estimated error: 2.35101934208e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 CG: #iterations: 1, estimated error: 2.35101934036e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008146013497\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724866804\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Writing checkpoint to checkpoint_iter_10.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845047e-07 RMS Dmat=6.754438202e-05 MaxDmat=0.000388275172\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Region:polarregion 1 is converged deltaE=7.103651365e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 --Total Energy all regions -39.72067635\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 --Inter Region SCF Iteration 11 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Writing checkpoint to checkpoint_iter_10.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845971e-07 RMS Dmat=6.754438192e-05 MaxDmat=0.0003882751713\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Region:polarregion 1 is converged deltaE=7.103651352e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 --Total Energy all regions -39.72067635\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 --Inter Region SCF Iteration 11 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -6960,10 +6960,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -7017,74 +7017,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.1456588366\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.219656567759\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.1815772378\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.1287641267\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.0359184011559\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.1980514636\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.0793380633235\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.0164742258369\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2287121796\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.0296185737691\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.0306607159856\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2286042978\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.0311986208618\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot 0.00010788179889\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309556284\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.00031894618209\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.00235133055182\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309558833\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 2.04299058691e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -2.54894743534e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309558835\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 1.08204104768e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -2.42941666784e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 3.49982305003e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -3.88759247016e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DIIs error 9.09442063109e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Delta Etot -4.54178916698e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DIIs error 1.36283073699e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Delta Etot -2.95585778076e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283074e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Final Single Point Energy -40.2309558839 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Final Local Exc contribution -5.18429662278 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Total Energy -40.1456588366\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 DIIs error 0.219656567759\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Total Energy -40.1815772378\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 DIIs error 0.1287641267\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Delta Etot -0.0359184011559\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Total Energy -40.1980514636\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 DIIs error 0.0793380633235\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Delta Etot -0.0164742258369\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2287121796\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 0.0296185737691\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -0.0306607159857\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2286042978\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 0.0311986208618\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot 0.000107881798989\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309556284\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 0.000318946182111\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -0.00235133055176\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558832\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 2.04299058543e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -2.54894793272e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558835\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 1.0820410449e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -2.42962983066e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 3.49982301906e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -3.88823195863e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 9.0944204671e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -4.53752591056e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 1.3628191665e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -2.92033064397e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy has converged to -2.92033064e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281917e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Final Single Point Energy -40.2309558839 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Final Local Exc contribution -5.18429662278 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479483211\r\n",
@@ -7104,17 +7104,17 @@
       "T00 ERR ...     14      0   +1.0904263813\r\n",
       "T00 ERR ...     15      0   +1.0921194728\r\n",
       "T00 ERR ...     16      0   +1.7121081955\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194054623401\r\n",
       "\t\t dy=0.035359538859\r\n",
       "\t\t dz=-0.0143011207828\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DFT calculation took 1.786513387 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DFT calculation took 1.882970238 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -7129,26 +7129,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -7168,8 +7168,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -7188,23 +7188,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187297 DQP = +1.289810 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 GW calculation took 0.132526959 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8- Davidson ran for 0.007466843secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 GW calculation took 0.138507241 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13- Davidson ran for 0.007553077secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590344971899 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -7216,11 +7216,11 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656575507219 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.750177897104 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.750177897105 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943357642800 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129606648007 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129606648008 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226405980500 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -7228,24 +7228,24 @@
       "T00 ERR ...   T =   10 Omega = +14.374752757973 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8- Davidson ran for 0.008410099secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13- Davidson ran for 0.008334508secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838506640191 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899873480357 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
@@ -7256,22 +7256,22 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.551119373005 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.551119373006 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601149540692 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637535725429 eV  lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1207 dy = -0.0281 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1207 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990795226243 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014806800724 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014806800725 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
@@ -7282,42 +7282,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031817507850 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 BSE calculation took 0.01836905 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 BSE calculation took 0.018444133 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 CG: #iterations: 1, estimated error: 1.1527491746e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 CG: #iterations: 1, estimated error: 1.15274917634e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008149399292\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725205383\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Writing checkpoint to checkpoint_iter_11.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.07599066e-06 RMS Dmat=3.268857241e-05 MaxDmat=0.0001881162357\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Region:polarregion 1 is converged deltaE=3.385795556e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 --Total Energy all regions -39.72067494\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 --Inter Region SCF Iteration 12 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Writing checkpoint to checkpoint_iter_11.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.07599066e-06 RMS Dmat=3.26885725e-05 MaxDmat=0.0001881162363\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Region:polarregion 1 is converged deltaE=3.385795562e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 --Total Energy all regions -39.72067494\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 --Inter Region SCF Iteration 12 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -7327,10 +7327,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -7384,74 +7384,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.1456579855\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.219656567285\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.1815763865\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.128764126699\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Delta Etot -0.0359184009341\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.1980506123\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.0793380633948\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Delta Etot -0.0164742257932\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.2287113281\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.02961856188\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Delta Etot -0.0306607158591\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2286034464\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 0.0311986091432\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot 0.000107881764464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309547769\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 0.000318946011487\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -0.00235133052114\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550318\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 2.04296438155e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -2.54894558793e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.230955032\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 1.08203845882e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -2.43062459049e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550324\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 3.50016892133e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -3.88823195863e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 9.09461794428e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -4.53397319689e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 1.36283088404e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -3.04112290905e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283088e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Final Single Point Energy -40.2309550325 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Final Local Exc contribution -5.18429662116 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.1456579855\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.219656567285\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.1815763865\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.128764126699\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.0359184009341\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.1980506123\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.0793380633948\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.0164742257933\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2287113281\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.02961856188\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.030660715859\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2286034464\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.0311986091432\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot 0.000107881764436\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2309547769\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.000318946011582\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.00235133052118\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2309550318\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 2.04296438113e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -2.54894523266e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.230955032\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 1.08203845947e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -2.43026931912e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2309550324\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 3.50016890252e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -3.88851617572e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DIIs error 9.09461761978e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Delta Etot -4.53184156868e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DIIs error 1.36282852672e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Delta Etot -3.00559577227e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36282853e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Final Single Point Energy -40.2309550325 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Final Local Exc contribution -5.18429662116 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479482359\r\n",
@@ -7471,17 +7471,17 @@
       "T00 ERR ...     14      0   +1.0904269123\r\n",
       "T00 ERR ...     15      0   +1.0921195005\r\n",
       "T00 ERR ...     16      0   +1.7121082860\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194123783367\r\n",
       "\t\t dy=0.0353603058229\r\n",
-      "\t\t dz=-0.0143020631975\r\n",
+      "\t\t dz=-0.0143020631976\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DFT calculation took 1.782161779 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DFT calculation took 1.883473537 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -7496,26 +7496,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -7535,8 +7535,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -7555,23 +7555,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 GW calculation took 0.130529132 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10- Davidson ran for 0.007451445secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 GW calculation took 0.137061161 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16- Davidson ran for 0.008321312secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590329093675 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -7581,7 +7581,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875163050679 eV  lamdba = +104.42 nm <FT> = +22.4495 <K_d> = -10.5744\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.656562725968 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.656562725969 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.750159183097 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
       "T00 ERR ...    \r\n",
@@ -7592,54 +7592,54 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226411027886 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374764553029 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374764553030 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10- Davidson ran for 0.008330801secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16- Davidson ran for 0.008359785secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838499953470 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899865540830 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2217\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2217\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966251916704 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1861 <K_d> = -8.5772\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551114195996 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601148896628 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637541448205 eV  lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637541448206 eV  lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1207 dy = -0.0282 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990798793286 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014812454503 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014812454504 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998971734873 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3577\r\n",
@@ -7649,42 +7649,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031818467737 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 BSE calculation took 0.018333494 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 BSE calculation took 0.019279374 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 CG: #iterations: 0, estimated error: 2.59639218886e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 CG: #iterations: 0, estimated error: 2.59639219623e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008150807097\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725346164\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Writing checkpoint to checkpoint_iter_12.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057400057e-07 RMS Dmat=1.562126833e-05 MaxDmat=8.998903901e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Region:polarregion 1 is converged deltaE=1.407804551e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 --Total Energy all regions -39.72067419\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 --Inter Region SCF Iteration 13 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Writing checkpoint to checkpoint_iter_12.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057400199e-07 RMS Dmat=1.56212684e-05 MaxDmat=8.998903949e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Region:polarregion 1 is converged deltaE=1.407804557e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 --Total Energy all regions -39.72067419\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 --Inter Region SCF Iteration 13 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -7694,10 +7694,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -7751,74 +7751,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.1456570578\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.219656567344\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.1815754588\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.128764126813\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.0359184010677\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.1980496847\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.0793380634538\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.0164742258849\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2287104007\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.0296185567801\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.0306607159878\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.228602519\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.0311986040824\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot 0.000107881740568\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309538495\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.000318945907414\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.00235133051968\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541044\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 2.04295313205e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -2.54894409579e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541046\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 1.08203733928e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -2.42984299348e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.230954105\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 3.50031743011e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -3.88880039282e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 9.09470111915e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -4.53397319689e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 1.36281516267e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -2.99849034491e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281516e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Final Single Point Energy -40.2309541051 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Final Local Exc contribution -5.18429662085 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Total Energy -40.1456570578\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 DIIs error 0.219656567344\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Total Energy -40.1815754588\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 DIIs error 0.128764126813\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Delta Etot -0.0359184010677\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Total Energy -40.1980496847\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 DIIs error 0.0793380634538\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Delta Etot -0.016474225885\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2287104007\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 0.0296185567801\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -0.0306607159878\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.228602519\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 0.0311986040824\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot 0.000107881740625\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309538495\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 0.000318945907537\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -0.00235133051964\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541044\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 2.04295312962e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -2.54894445106e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541046\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 1.0820373355e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -2.43034037339e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.230954105\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 3.5003173656e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -3.88901355564e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 9.09470050537e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -4.53113102594e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 1.36278524813e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -3.04112290905e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36278525e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Final Single Point Energy -40.2309541051 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Final Local Exc contribution -5.18429662085 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479481419\r\n",
@@ -7838,17 +7838,17 @@
       "T00 ERR ...     14      0   +1.0904272018\r\n",
       "T00 ERR ...     15      0   +1.0921195649\r\n",
       "T00 ERR ...     16      0   +1.7121083820\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194153826546\r\n",
       "\t\t dy=0.0353605995109\r\n",
       "\t\t dz=-0.0143024467086\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DFT calculation took 1.783717169 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DFT calculation took 1.884280232 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -7863,26 +7863,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -7902,8 +7902,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -7922,25 +7922,25 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933789 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 GW calculation took 0.129787007 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13- Davidson ran for 0.007454772secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 GW calculation took 0.136376533 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18- Davidson ran for 0.00745411secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590322009247 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768478789870 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824\r\n",
       "T00 ERR ...    \r\n",
@@ -7950,48 +7950,48 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656557401560 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.750151204387 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.750151204386 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943379288664 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129599168816 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129599168817 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226413303831 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374769677448 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374769677449 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13- Davidson ran for 0.008481101secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18- Davidson ran for 0.008312082secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.838497169352 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4086 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...   S =    1 Omega = +13.838497169351 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899862166586 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966254216114 eV  lamdba = +88.79 nm <FT> = +21.3574 <K_x> = +1.1861 <K_d> = -8.5772\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551112061046 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0704 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0704 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601148654678 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043\r\n",
@@ -8016,24 +8016,24 @@
       "T00 ERR ...   S =   10 Omega = +16.031818856019 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 BSE calculation took 0.018482612 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 BSE calculation took 0.018380454 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 CG: #iterations: 0, estimated error: 1.32052616626e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 CG: #iterations: 0, estimated error: 1.3205261599e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008151697285\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725435183\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Writing checkpoint to checkpoint_iter_13.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.25086282e-07 RMS Dmat=6.67498391e-06 MaxDmat=3.834895702e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Region:polarregion 1 is converged deltaE=8.90188028e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 --Total Energy all regions -39.72067327\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Job converged after 13 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Writing checkpoint to checkpoint_iter_13.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861683e-07 RMS Dmat=6.674983932e-06 MaxDmat=3.834895709e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Region:polarregion 1 is converged deltaE=8.9018803e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 --Total Energy all regions -39.72067327\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Job converged after 13 iterations.\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -8065,10 +8065,10 @@
    "execution_count": 28,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:14.137580Z",
-     "iopub.status.busy": "2024-02-01T04:56:14.137368Z",
-     "iopub.status.idle": "2024-02-01T04:56:14.140232Z",
-     "shell.execute_reply": "2024-02-01T04:56:14.139609Z"
+     "iopub.execute_input": "2024-02-01T10:57:19.889545Z",
+     "iopub.status.busy": "2024-02-01T10:57:19.889069Z",
+     "iopub.status.idle": "2024-02-01T10:57:19.892046Z",
+     "shell.execute_reply": "2024-02-01T10:57:19.891451Z"
     }
    },
    "outputs": [],
diff --git a/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb b/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb
index d1f1238a2..28e8adc39 100644
--- a/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb
+++ b/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:16.182289Z",
-     "iopub.status.busy": "2024-02-01T04:56:16.181878Z",
-     "iopub.status.idle": "2024-02-01T04:56:16.309994Z",
-     "shell.execute_reply": "2024-02-01T04:56:16.309296Z"
+     "iopub.execute_input": "2024-02-01T10:57:21.971621Z",
+     "iopub.status.busy": "2024-02-01T10:57:21.971185Z",
+     "iopub.status.idle": "2024-02-01T10:57:22.098975Z",
+     "shell.execute_reply": "2024-02-01T10:57:22.098400Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -116,10 +116,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:16.314068Z",
-     "iopub.status.busy": "2024-02-01T04:56:16.313510Z",
-     "iopub.status.idle": "2024-02-01T04:56:16.424799Z",
-     "shell.execute_reply": "2024-02-01T04:56:16.424230Z"
+     "iopub.execute_input": "2024-02-01T10:57:22.102151Z",
+     "iopub.status.busy": "2024-02-01T10:57:22.101944Z",
+     "iopub.status.idle": "2024-02-01T10:57:22.212789Z",
+     "shell.execute_reply": "2024-02-01T10:57:22.212175Z"
     }
    },
    "outputs": [],
@@ -140,10 +140,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:16.427734Z",
-     "iopub.status.busy": "2024-02-01T04:56:16.427276Z",
-     "iopub.status.idle": "2024-02-01T04:56:19.065228Z",
-     "shell.execute_reply": "2024-02-01T04:56:19.064442Z"
+     "iopub.execute_input": "2024-02-01T10:57:22.215945Z",
+     "iopub.status.busy": "2024-02-01T10:57:22.215545Z",
+     "iopub.status.idle": "2024-02-01T10:57:24.819468Z",
+     "shell.execute_reply": "2024-02-01T10:57:24.818794Z"
     }
    },
    "outputs": [],
@@ -172,10 +172,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:19.068825Z",
-     "iopub.status.busy": "2024-02-01T04:56:19.068412Z",
-     "iopub.status.idle": "2024-02-01T04:56:20.304310Z",
-     "shell.execute_reply": "2024-02-01T04:56:20.303695Z"
+     "iopub.execute_input": "2024-02-01T10:57:24.822756Z",
+     "iopub.status.busy": "2024-02-01T10:57:24.822542Z",
+     "iopub.status.idle": "2024-02-01T10:57:26.074175Z",
+     "shell.execute_reply": "2024-02-01T10:57:26.073454Z"
     }
    },
    "outputs": [
@@ -189,7 +189,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -232,10 +232,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:20.307293Z",
-     "iopub.status.busy": "2024-02-01T04:56:20.306941Z",
-     "iopub.status.idle": "2024-02-01T04:56:20.433767Z",
-     "shell.execute_reply": "2024-02-01T04:56:20.433121Z"
+     "iopub.execute_input": "2024-02-01T10:57:26.077437Z",
+     "iopub.status.busy": "2024-02-01T10:57:26.077218Z",
+     "iopub.status.idle": "2024-02-01T10:57:26.204400Z",
+     "shell.execute_reply": "2024-02-01T10:57:26.203851Z"
     }
    },
    "outputs": [
@@ -264,10 +264,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:20.436504Z",
-     "iopub.status.busy": "2024-02-01T04:56:20.436134Z",
-     "iopub.status.idle": "2024-02-01T04:56:22.573538Z",
-     "shell.execute_reply": "2024-02-01T04:56:22.572918Z"
+     "iopub.execute_input": "2024-02-01T10:57:26.207379Z",
+     "iopub.status.busy": "2024-02-01T10:57:26.206945Z",
+     "iopub.status.idle": "2024-02-01T10:57:28.355607Z",
+     "shell.execute_reply": "2024-02-01T10:57:28.355049Z"
     }
    },
    "outputs": [
@@ -281,7 +281,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -320,10 +320,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:22.576385Z",
-     "iopub.status.busy": "2024-02-01T04:56:22.575997Z",
-     "iopub.status.idle": "2024-02-01T04:56:24.240318Z",
-     "shell.execute_reply": "2024-02-01T04:56:24.239764Z"
+     "iopub.execute_input": "2024-02-01T10:57:28.358550Z",
+     "iopub.status.busy": "2024-02-01T10:57:28.358317Z",
+     "iopub.status.idle": "2024-02-01T10:57:30.050163Z",
+     "shell.execute_reply": "2024-02-01T10:57:30.049449Z"
     }
    },
    "outputs": [
@@ -337,7 +337,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -372,10 +372,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:24.243708Z",
-     "iopub.status.busy": "2024-02-01T04:56:24.243332Z",
-     "iopub.status.idle": "2024-02-01T04:56:25.218303Z",
-     "shell.execute_reply": "2024-02-01T04:56:25.217649Z"
+     "iopub.execute_input": "2024-02-01T10:57:30.053796Z",
+     "iopub.status.busy": "2024-02-01T10:57:30.053298Z",
+     "iopub.status.idle": "2024-02-01T10:57:31.042384Z",
+     "shell.execute_reply": "2024-02-01T10:57:31.041731Z"
     }
    },
    "outputs": [
@@ -389,7 +389,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -449,10 +449,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:25.221543Z",
-     "iopub.status.busy": "2024-02-01T04:56:25.221331Z",
-     "iopub.status.idle": "2024-02-01T04:56:25.785991Z",
-     "shell.execute_reply": "2024-02-01T04:56:25.785295Z"
+     "iopub.execute_input": "2024-02-01T10:57:31.045823Z",
+     "iopub.status.busy": "2024-02-01T10:57:31.045609Z",
+     "iopub.status.idle": "2024-02-01T10:57:31.612432Z",
+     "shell.execute_reply": "2024-02-01T10:57:31.611701Z"
     }
    },
    "outputs": [],
@@ -476,10 +476,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:25.789311Z",
-     "iopub.status.busy": "2024-02-01T04:56:25.788846Z",
-     "iopub.status.idle": "2024-02-01T04:56:29.605032Z",
-     "shell.execute_reply": "2024-02-01T04:56:29.604503Z"
+     "iopub.execute_input": "2024-02-01T10:57:31.615411Z",
+     "iopub.status.busy": "2024-02-01T10:57:31.615200Z",
+     "iopub.status.idle": "2024-02-01T10:57:35.510602Z",
+     "shell.execute_reply": "2024-02-01T10:57:35.509892Z"
     }
    },
    "outputs": [
@@ -493,7 +493,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -516,18 +516,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.004971088488\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0007676658977\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.005738754386\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -535,18 +535,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003915405303\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.006268779815\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01018418512\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -554,18 +554,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.005431444746\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.004771992159\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01020343691\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -573,18 +573,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003424359186\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0005740411819\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.003998400368\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -599,7 +599,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -641,10 +641,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:29.607949Z",
-     "iopub.status.busy": "2024-02-01T04:56:29.607485Z",
-     "iopub.status.idle": "2024-02-01T04:56:30.934193Z",
-     "shell.execute_reply": "2024-02-01T04:56:30.933579Z"
+     "iopub.execute_input": "2024-02-01T10:57:35.513628Z",
+     "iopub.status.busy": "2024-02-01T10:57:35.513416Z",
+     "iopub.status.idle": "2024-02-01T10:57:36.837449Z",
+     "shell.execute_reply": "2024-02-01T10:57:36.836759Z"
     }
    },
    "outputs": [
@@ -658,7 +658,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -696,10 +696,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:30.937048Z",
-     "iopub.status.busy": "2024-02-01T04:56:30.936839Z",
-     "iopub.status.idle": "2024-02-01T04:56:31.047968Z",
-     "shell.execute_reply": "2024-02-01T04:56:31.047419Z"
+     "iopub.execute_input": "2024-02-01T10:57:36.840925Z",
+     "iopub.status.busy": "2024-02-01T10:57:36.840550Z",
+     "iopub.status.idle": "2024-02-01T10:57:36.952499Z",
+     "shell.execute_reply": "2024-02-01T10:57:36.951798Z"
     }
    },
    "outputs": [
@@ -733,10 +733,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:31.050714Z",
-     "iopub.status.busy": "2024-02-01T04:56:31.050362Z",
-     "iopub.status.idle": "2024-02-01T04:56:31.160397Z",
-     "shell.execute_reply": "2024-02-01T04:56:31.159809Z"
+     "iopub.execute_input": "2024-02-01T10:57:36.956007Z",
+     "iopub.status.busy": "2024-02-01T10:57:36.955538Z",
+     "iopub.status.idle": "2024-02-01T10:57:37.066931Z",
+     "shell.execute_reply": "2024-02-01T10:57:37.066213Z"
     }
    },
    "outputs": [
@@ -786,10 +786,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:31.163487Z",
-     "iopub.status.busy": "2024-02-01T04:56:31.163121Z",
-     "iopub.status.idle": "2024-02-01T04:56:32.366730Z",
-     "shell.execute_reply": "2024-02-01T04:56:32.366037Z"
+     "iopub.execute_input": "2024-02-01T10:57:37.070877Z",
+     "iopub.status.busy": "2024-02-01T10:57:37.070467Z",
+     "iopub.status.idle": "2024-02-01T10:57:38.280922Z",
+     "shell.execute_reply": "2024-02-01T10:57:38.280240Z"
     }
    },
    "outputs": [
@@ -803,7 +803,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -848,10 +848,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:32.369896Z",
-     "iopub.status.busy": "2024-02-01T04:56:32.369704Z",
-     "iopub.status.idle": "2024-02-01T04:56:55.702191Z",
-     "shell.execute_reply": "2024-02-01T04:56:55.701641Z"
+     "iopub.execute_input": "2024-02-01T10:57:38.284237Z",
+     "iopub.status.busy": "2024-02-01T10:57:38.284025Z",
+     "iopub.status.idle": "2024-02-01T10:58:01.660147Z",
+     "shell.execute_reply": "2024-02-01T10:58:01.659563Z"
     }
    },
    "outputs": [
@@ -865,7 +865,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -885,15 +885,15 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:56:33 Evaluating site 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:39 Evaluating site 0\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 4 threads ===== \r\n",
-      "T00 ERR ... 2024-2-1 4:56:41 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:56:41 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2024-2-1 4:56:44 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -9.4369e-16\r\n",
+      "T00 ERR ... 2024-2-1 10:57:47 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:57:47 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2024-2-1 10:57:50 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: -9.29812e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00257031\r\n",
       "T00 ERR ...  RRMSE of fit: 0.23994\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -901,21 +901,21 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n",
-      "T00 ERR ... 2024-2-1 4:56:44 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:50 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:44 Evaluating site 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:50 Evaluating site 1\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 4 threads ===== \r\n",
-      "T00 ERR ... 2024-2-1 4:56:52 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:56:52 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2024-2-1 4:56:55 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: 7.42462e-16\r\n",
+      "T00 ERR ... 2024-2-1 10:57:58 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:57:58 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2024-2-1 10:58:1 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 6.45317e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00254811\r\n",
       "T00 ERR ...  RRMSE of fit: 0.238125\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -923,7 +923,7 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n",
-      "T00 ERR ... 2024-2-1 4:56:55 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:1 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -974,10 +974,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:55.705396Z",
-     "iopub.status.busy": "2024-02-01T04:56:55.704929Z",
-     "iopub.status.idle": "2024-02-01T04:56:58.004261Z",
-     "shell.execute_reply": "2024-02-01T04:56:58.003586Z"
+     "iopub.execute_input": "2024-02-01T10:58:01.663892Z",
+     "iopub.status.busy": "2024-02-01T10:58:01.663469Z",
+     "iopub.status.idle": "2024-02-01T10:58:03.964576Z",
+     "shell.execute_reply": "2024-02-01T10:58:03.963895Z"
     }
    },
    "outputs": [
@@ -991,7 +991,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1027,10 +1027,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:58.007869Z",
-     "iopub.status.busy": "2024-02-01T04:56:58.007568Z",
-     "iopub.status.idle": "2024-02-01T04:56:58.439335Z",
-     "shell.execute_reply": "2024-02-01T04:56:58.438726Z"
+     "iopub.execute_input": "2024-02-01T10:58:03.967922Z",
+     "iopub.status.busy": "2024-02-01T10:58:03.967526Z",
+     "iopub.status.idle": "2024-02-01T10:58:04.394283Z",
+     "shell.execute_reply": "2024-02-01T10:58:04.393551Z"
     }
    },
    "outputs": [],
@@ -1051,10 +1051,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:58.442212Z",
-     "iopub.status.busy": "2024-02-01T04:56:58.442008Z",
-     "iopub.status.idle": "2024-02-01T04:57:34.994565Z",
-     "shell.execute_reply": "2024-02-01T04:57:34.993999Z"
+     "iopub.execute_input": "2024-02-01T10:58:04.397499Z",
+     "iopub.status.busy": "2024-02-01T10:58:04.397285Z",
+     "iopub.status.idle": "2024-02-01T10:58:41.152331Z",
+     "shell.execute_reply": "2024-02-01T10:58:41.151646Z"
     }
    },
    "outputs": [
@@ -1068,7 +1068,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1088,14 +1088,14 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:57:6 Evaluating pair 0 [0:1] out of 90067\r\n",
+      "T00 ERR ... 2024-2-1 10:58:12 Evaluating pair 0 [0:1] out of 90067\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Calculating electronic couplings\r\n",
       "T00 ERR ... Levels:Basis A[2:57] B[2:57]\r\n",
       "T00 ERR ... Done with electronic couplings\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running BSECoupling\r\n",
-      "T00 ERR ... 2024-2-1 4:57:26 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:32 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -1124,10 +1124,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:57:34.997828Z",
-     "iopub.status.busy": "2024-02-01T04:57:34.997439Z",
-     "iopub.status.idle": "2024-02-01T04:57:38.085772Z",
-     "shell.execute_reply": "2024-02-01T04:57:38.085223Z"
+     "iopub.execute_input": "2024-02-01T10:58:41.155476Z",
+     "iopub.status.busy": "2024-02-01T10:58:41.155148Z",
+     "iopub.status.idle": "2024-02-01T10:58:44.281005Z",
+     "shell.execute_reply": "2024-02-01T10:58:44.280450Z"
     }
    },
    "outputs": [
@@ -1141,7 +1141,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1179,10 +1179,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:57:38.088460Z",
-     "iopub.status.busy": "2024-02-01T04:57:38.088252Z",
-     "iopub.status.idle": "2024-02-01T04:57:38.199540Z",
-     "shell.execute_reply": "2024-02-01T04:57:38.198873Z"
+     "iopub.execute_input": "2024-02-01T10:58:44.283967Z",
+     "iopub.status.busy": "2024-02-01T10:58:44.283757Z",
+     "iopub.status.idle": "2024-02-01T10:58:44.394793Z",
+     "shell.execute_reply": "2024-02-01T10:58:44.394129Z"
     }
    },
    "outputs": [
@@ -1252,10 +1252,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:57:38.202383Z",
-     "iopub.status.busy": "2024-02-01T04:57:38.202175Z",
-     "iopub.status.idle": "2024-02-01T04:57:38.313077Z",
-     "shell.execute_reply": "2024-02-01T04:57:38.312431Z"
+     "iopub.execute_input": "2024-02-01T10:58:44.397896Z",
+     "iopub.status.busy": "2024-02-01T10:58:44.397459Z",
+     "iopub.status.idle": "2024-02-01T10:58:44.508269Z",
+     "shell.execute_reply": "2024-02-01T10:58:44.507652Z"
     }
    },
    "outputs": [
@@ -1307,10 +1307,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:57:38.315805Z",
-     "iopub.status.busy": "2024-02-01T04:57:38.315592Z",
-     "iopub.status.idle": "2024-02-01T04:58:07.278366Z",
-     "shell.execute_reply": "2024-02-01T04:58:07.277678Z"
+     "iopub.execute_input": "2024-02-01T10:58:44.511090Z",
+     "iopub.status.busy": "2024-02-01T10:58:44.510719Z",
+     "iopub.status.idle": "2024-02-01T10:59:14.234305Z",
+     "shell.execute_reply": "2024-02-01T10:59:14.233623Z"
     }
    },
    "outputs": [
@@ -1324,7 +1324,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1349,14 +1349,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Using 4 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Using 4 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -1367,12 +1367,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Smallest value of AOOverlap matrix is 0.00446806\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Smallest value of AOOverlap matrix is 0.00446806\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -1382,91 +1382,91 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:57:40 Calculating atom density for S\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:58:46 Calculating atom density for S\r\n",
+      "T00 ERR ... 2024-2-1 10:58:47 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Total Energy -550.081600252\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 DIIs error 0.200026975238\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.145805792\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.125909450063\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.0642055404958\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.17882103\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.0831559035579\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.0330152381962\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.244109338\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.0176318536782\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.0652883080878\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.244947894\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.014988914191\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.000838555586029\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.247082976\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.0030925274776\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.00213508168417\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.246906584\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.00444659224073\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot 0.000176391449259\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247215354\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 0.000901969581745\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -0.000308769824073\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224135\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 1.6635941186e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -8.78082721556e-06\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 7.44816653508e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -2.1407231543e-09\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 4.09973587595e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -3.85171006201e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 12 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 3.57983847866e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -1.75873537955e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 13 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 DIIs error 3.53011643395e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Delta Etot -7.95807864051e-13\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Iteration 14 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 DIIs error 1.91539329022e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Delta Etot -6.8212102633e-13\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Total Energy has converged to -6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539329e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Final Single Point Energy -550.247224138 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Final Local Exc contribution -36.7123112404 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Final Non Local Ex contribution -11.544596585 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.081600252\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.200026975238\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.145805792\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.125909450063\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.0642055404942\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.17882103\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.0831559035579\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.0330152381991\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.244109338\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.0176318536782\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.0652883080879\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.244947894\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.014988914191\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.000838555584664\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247082976\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 0.00309252747684\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot -0.00213508168258\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.246906584\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 0.00444659224031\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot 0.000176391449145\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247215354\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 0.00090196958028\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot -0.00030876982737\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247224135\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 1.66359411992e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot -8.78082562394e-06\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 7.44816655141e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot -2.13924522541e-09\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DIIs error 4.09973588173e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Delta Etot -3.84943632525e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Iteration 12 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DIIs error 3.57983846795e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Delta Etot -1.76669345819e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Iteration 13 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DIIs error 3.53011652025e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Delta Etot -6.8212102633e-13\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Iteration 14 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DIIs error 1.91539333764e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Delta Etot -2.95585778076e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy has converged to -2.95585778e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539334e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Final Single Point Energy -550.247224138 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Final Local Exc contribution -36.7123112404 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Final Non Local Ex contribution -11.544596585 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9735977642\r\n",
@@ -1526,17 +1526,17 @@
       "T00 ERR ...     54      0   +1.6255476375\r\n",
       "T00 ERR ...     55      0   +1.8645718795\r\n",
       "T00 ERR ...     56      0   +1.9753651815\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.198030594211\r\n",
-      "\t\t dy=0.0453257610922\r\n",
+      "\t\t dy=0.0453257610923\r\n",
       "\t\t dz=-0.0833289023722\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 DFT calculation took 5.175790466 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DFT calculation took 5.337022228 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -1551,9 +1551,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Using 4 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Using 4 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -1563,20 +1563,20 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Scissor shifting DFT energies by: 0 Hrt\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Increase the grid search interval\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166439 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140\r\n",
@@ -1636,8 +1636,8 @@
       "T00 ERR ...   Level =   54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879\r\n",
       "T00 ERR ...   Level =   55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406\r\n",
       "T00 ERR ...   Level =   56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -100.514041 DQP = -100.514070 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.514945 DQP = -10.515280 \r\n",
@@ -1696,40 +1696,40 @@
       "T00 ERR ...   Level =   54 PQP = +1.887856 DQP = +1.948671 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.140569 DQP = +2.151560 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.202959 DQP = +2.219519 \r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 GW calculation took 1.22927203 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45    0          200 \t 7.58e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:46    1          310 \t 1.05e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:47    2          420 \t 7.07e-04 \t 47.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48- Davidson ran for 3.093979822secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 GW calculation took 1.242648749 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52    0          200 \t 7.58e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52    1          310 \t 1.05e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:53    2          420 \t 7.07e-04 \t 47.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55- Davidson ran for 3.143757509secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +3.800521430792 eV  lamdba = +326.27 nm <FT> = +12.4571 <K_d> = -8.6566\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 94.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +4.694966966171 eV  lamdba = +264.11 nm <FT> = +12.1025 <K_d> = -7.4075\r\n",
+      "T00 ERR ...   T =    2 Omega = +4.694966966170 eV  lamdba = +264.11 nm <FT> = +12.1025 <K_d> = -7.4075\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +6.074096141469 eV  lamdba = +204.15 nm <FT> = +14.0290 <K_d> = -7.9549\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 85.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +6.651175902909 eV  lamdba = +186.43 nm <FT> = +14.1721 <K_d> = -7.5209\r\n",
+      "T00 ERR ...   T =    4 Omega = +6.651175902908 eV  lamdba = +186.43 nm <FT> = +14.1721 <K_d> = -7.5209\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +7.119113565350 eV  lamdba = +174.18 nm <FT> = +13.8290 <K_d> = -6.7099\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 96.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +7.253659280793 eV  lamdba = +170.95 nm <FT> = +14.1595 <K_d> = -6.9059\r\n",
+      "T00 ERR ...   T =    6 Omega = +7.253659280794 eV  lamdba = +170.95 nm <FT> = +14.1595 <K_d> = -6.9059\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 96.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +7.692529905131 eV  lamdba = +161.20 nm <FT> = +14.5810 <K_d> = -6.8884\r\n",
@@ -1738,19 +1738,19 @@
       "T00 ERR ...   T =    8 Omega = +8.360415744466 eV  lamdba = +148.32 nm <FT> = +14.8864 <K_d> = -6.5260\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 66.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +8.709150954951 eV  lamdba = +142.38 nm <FT> = +15.7033 <K_d> = -6.9942\r\n",
+      "T00 ERR ...   T =    9 Omega = +8.709150954950 eV  lamdba = +142.38 nm <FT> = +15.7033 <K_d> = -6.9942\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 89.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +8.808130418323 eV  lamdba = +140.78 nm <FT> = +15.2710 <K_d> = -6.4628\r\n",
+      "T00 ERR ...   T =   10 Omega = +8.808130418322 eV  lamdba = +140.78 nm <FT> = +15.2710 <K_d> = -6.4628\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 59.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   11 Omega = +8.861820701810 eV  lamdba = +139.93 nm <FT> = +15.7347 <K_d> = -6.8729\r\n",
+      "T00 ERR ...   T =   11 Omega = +8.861820701811 eV  lamdba = +139.93 nm <FT> = +15.7347 <K_d> = -6.8729\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 81.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   12 Omega = +8.931777080493 eV  lamdba = +138.83 nm <FT> = +16.9653 <K_d> = -8.0335\r\n",
+      "T00 ERR ...   T =   12 Omega = +8.931777080494 eV  lamdba = +138.83 nm <FT> = +16.9653 <K_d> = -8.0335\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 96.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   13 Omega = +9.155621715267 eV  lamdba = +135.44 nm <FT> = +15.0620 <K_d> = -5.9063\r\n",
+      "T00 ERR ...   T =   13 Omega = +9.155621715266 eV  lamdba = +135.44 nm <FT> = +15.0620 <K_d> = -5.9063\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 81.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   14 Omega = +9.268229054691 eV  lamdba = +133.79 nm <FT> = +16.2244 <K_d> = -6.9562\r\n",
@@ -1772,10 +1772,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   20 Omega = +10.842252110402 eV  lamdba = +114.37 nm <FT> = +17.5322 <K_d> = -6.6899\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   21 Omega = +10.842871536275 eV  lamdba = +114.36 nm <FT> = +16.8598 <K_d> = -6.0169\r\n",
+      "T00 ERR ...   T =   21 Omega = +10.842871536274 eV  lamdba = +114.36 nm <FT> = +16.8598 <K_d> = -6.0169\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 77.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   22 Omega = +10.871821171512 eV  lamdba = +114.06 nm <FT> = +18.8968 <K_d> = -8.0250\r\n",
+      "T00 ERR ...   T =   22 Omega = +10.871821171513 eV  lamdba = +114.06 nm <FT> = +18.8968 <K_d> = -8.0250\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+4    : 54.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   23 Omega = +10.941563572002 eV  lamdba = +113.33 nm <FT> = +17.8090 <K_d> = -6.8674\r\n",
@@ -1794,7 +1794,7 @@
       "T00 ERR ...   T =   28 Omega = +11.466213322394 eV  lamdba = +108.14 nm <FT> = +18.8876 <K_d> = -7.4213\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 57.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   29 Omega = +11.658865574139 eV  lamdba = +106.36 nm <FT> = +20.0757 <K_d> = -8.4168\r\n",
+      "T00 ERR ...   T =   29 Omega = +11.658865574140 eV  lamdba = +106.36 nm <FT> = +20.0757 <K_d> = -8.4168\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   30 Omega = +11.691983352295 eV  lamdba = +106.06 nm <FT> = +18.9088 <K_d> = -7.2168\r\n",
       "T00 ERR ...    \r\n",
@@ -1808,23 +1808,23 @@
       "T00 ERR ...   T =   34 Omega = +12.197608808938 eV  lamdba = +101.66 nm <FT> = +19.0738 <K_d> = -6.8762\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 71.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   35 Omega = +12.203319981637 eV  lamdba = +101.61 nm <FT> = +19.7412 <K_d> = -7.5378\r\n",
+      "T00 ERR ...   T =   35 Omega = +12.203319981638 eV  lamdba = +101.61 nm <FT> = +19.7412 <K_d> = -7.5378\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   36 Omega = +12.569565764215 eV  lamdba = +98.65 nm <FT> = +19.4324 <K_d> = -6.8629\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 68.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   37 Omega = +12.665145910552 eV  lamdba = +97.91 nm <FT> = +19.4992 <K_d> = -6.8341\r\n",
+      "T00 ERR ...   T =   37 Omega = +12.665145910553 eV  lamdba = +97.91 nm <FT> = +19.4992 <K_d> = -6.8341\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 71.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   38 Omega = +12.755890120138 eV  lamdba = +97.21 nm <FT> = +20.3321 <K_d> = -7.5762\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   39 Omega = +13.039484787730 eV  lamdba = +95.10 nm <FT> = +19.6598 <K_d> = -6.6203\r\n",
+      "T00 ERR ...   T =   39 Omega = +13.039484787731 eV  lamdba = +95.10 nm <FT> = +19.6598 <K_d> = -6.6203\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 92.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   40 Omega = +13.102947112629 eV  lamdba = +94.64 nm <FT> = +19.2979 <K_d> = -6.1950\r\n",
+      "T00 ERR ...   T =   40 Omega = +13.102947112630 eV  lamdba = +94.64 nm <FT> = +19.2979 <K_d> = -6.1950\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 52.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   41 Omega = +13.193096834034 eV  lamdba = +93.99 nm <FT> = +20.5828 <K_d> = -7.3897\r\n",
+      "T00 ERR ...   T =   41 Omega = +13.193096834035 eV  lamdba = +93.99 nm <FT> = +20.5828 <K_d> = -7.3897\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 60.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   42 Omega = +13.416005950061 eV  lamdba = +92.43 nm <FT> = +19.6982 <K_d> = -6.2822\r\n",
@@ -1833,13 +1833,13 @@
       "T00 ERR ...   T =   43 Omega = +13.496670493638 eV  lamdba = +91.87 nm <FT> = +19.4551 <K_d> = -5.9585\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 78.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   44 Omega = +13.585237418376 eV  lamdba = +91.28 nm <FT> = +19.5368 <K_d> = -5.9516\r\n",
+      "T00 ERR ...   T =   44 Omega = +13.585237418377 eV  lamdba = +91.28 nm <FT> = +19.5368 <K_d> = -5.9516\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 50.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   45 Omega = +13.746273585827 eV  lamdba = +90.21 nm <FT> = +20.6014 <K_d> = -6.8551\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 57.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   46 Omega = +14.031498383431 eV  lamdba = +88.37 nm <FT> = +20.7774 <K_d> = -6.7459\r\n",
+      "T00 ERR ...   T =   46 Omega = +14.031498383430 eV  lamdba = +88.37 nm <FT> = +20.7774 <K_d> = -6.7459\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 88.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   47 Omega = +14.073826273695 eV  lamdba = +88.11 nm <FT> = +20.4159 <K_d> = -6.3421\r\n",
@@ -1848,20 +1848,20 @@
       "T00 ERR ...   T =   48 Omega = +14.133680723328 eV  lamdba = +87.73 nm <FT> = +21.0086 <K_d> = -6.8749\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 89.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   49 Omega = +14.229822331260 eV  lamdba = +87.14 nm <FT> = +20.8462 <K_d> = -6.6164\r\n",
+      "T00 ERR ...   T =   49 Omega = +14.229822331261 eV  lamdba = +87.14 nm <FT> = +20.8462 <K_d> = -6.6164\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   50 Omega = +14.352398675231 eV  lamdba = +86.40 nm <FT> = +20.1582 <K_d> = -5.8058\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   51 Omega = +14.626321544760 eV  lamdba = +84.78 nm <FT> = +20.3931 <K_d> = -5.7668\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 87.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   52 Omega = +14.732968968493 eV  lamdba = +84.16 nm <FT> = +20.5914 <K_d> = -5.8585\r\n",
+      "T00 ERR ...   T =   52 Omega = +14.732968968494 eV  lamdba = +84.16 nm <FT> = +20.5914 <K_d> = -5.8585\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   53 Omega = +14.750761346687 eV  lamdba = +84.06 nm <FT> = +20.7041 <K_d> = -5.9533\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.797809421462 eV  lamdba = +83.80 nm <FT> = +21.2423 <K_d> = -6.4445\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +14.977989879893 eV  lamdba = +82.79 nm <FT> = +21.3991 <K_d> = -6.4211\r\n",
+      "T00 ERR ...   T =   55 Omega = +14.977989879891 eV  lamdba = +82.79 nm <FT> = +21.3991 <K_d> = -6.4211\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 91.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   56 Omega = +15.033548768185 eV  lamdba = +82.48 nm <FT> = +21.7466 <K_d> = -6.7131\r\n",
@@ -1869,10 +1869,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   57 Omega = +15.218372685490 eV  lamdba = +81.48 nm <FT> = +21.1969 <K_d> = -5.9785\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   58 Omega = +15.285725753537 eV  lamdba = +81.12 nm <FT> = +21.4282 <K_d> = -6.1425\r\n",
+      "T00 ERR ...   T =   58 Omega = +15.285725753536 eV  lamdba = +81.12 nm <FT> = +21.4282 <K_d> = -6.1425\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 62.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   59 Omega = +15.501427404867 eV  lamdba = +79.99 nm <FT> = +22.1254 <K_d> = -6.6240\r\n",
+      "T00 ERR ...   T =   59 Omega = +15.501427404868 eV  lamdba = +79.99 nm <FT> = +22.1254 <K_d> = -6.6240\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 64.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   60 Omega = +15.528998248808 eV  lamdba = +79.85 nm <FT> = +21.1314 <K_d> = -5.6024\r\n",
@@ -1881,13 +1881,13 @@
       "T00 ERR ...   T =   61 Omega = +15.663952593306 eV  lamdba = +79.16 nm <FT> = +21.7980 <K_d> = -6.1341\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 62.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   62 Omega = +15.742997432177 eV  lamdba = +78.77 nm <FT> = +21.7923 <K_d> = -6.0493\r\n",
+      "T00 ERR ...   T =   62 Omega = +15.742997432178 eV  lamdba = +78.77 nm <FT> = +21.7923 <K_d> = -6.0493\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 54.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   63 Omega = +15.764371834033 eV  lamdba = +78.66 nm <FT> = +21.8317 <K_d> = -6.0673\r\n",
+      "T00 ERR ...   T =   63 Omega = +15.764371834034 eV  lamdba = +78.66 nm <FT> = +21.8317 <K_d> = -6.0673\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 59.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   64 Omega = +15.895014330042 eV  lamdba = +78.01 nm <FT> = +22.8397 <K_d> = -6.9447\r\n",
+      "T00 ERR ...   T =   64 Omega = +15.895014330044 eV  lamdba = +78.01 nm <FT> = +22.8397 <K_d> = -6.9447\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 88.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   65 Omega = +15.969211519634 eV  lamdba = +77.65 nm <FT> = +22.6676 <K_d> = -6.6984\r\n",
@@ -1896,72 +1896,72 @@
       "T00 ERR ...   T =   66 Omega = +16.213130126458 eV  lamdba = +76.48 nm <FT> = +22.9353 <K_d> = -6.7222\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 88.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   67 Omega = +16.343398782912 eV  lamdba = +75.87 nm <FT> = +22.5044 <K_d> = -6.1610\r\n",
+      "T00 ERR ...   T =   67 Omega = +16.343398782913 eV  lamdba = +75.87 nm <FT> = +22.5044 <K_d> = -6.1610\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 63.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   68 Omega = +16.371486940923 eV  lamdba = +75.74 nm <FT> = +23.0796 <K_d> = -6.7081\r\n",
+      "T00 ERR ...   T =   68 Omega = +16.371486940924 eV  lamdba = +75.74 nm <FT> = +23.0796 <K_d> = -6.7081\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+1    : 80.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   69 Omega = +16.587978914074 eV  lamdba = +74.75 nm <FT> = +22.1840 <K_d> = -5.5961\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 63.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   70 Omega = +16.608064052574 eV  lamdba = +74.66 nm <FT> = +24.1053 <K_d> = -7.4973\r\n",
+      "T00 ERR ...   T =   70 Omega = +16.608064052576 eV  lamdba = +74.66 nm <FT> = +24.1053 <K_d> = -7.4973\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 79.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   71 Omega = +16.624358781249 eV  lamdba = +74.59 nm <FT> = +23.1231 <K_d> = -6.4988\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 87.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   72 Omega = +17.063848558633 eV  lamdba = +72.67 nm <FT> = +24.0548 <K_d> = -6.9910\r\n",
+      "T00 ERR ...   T =   72 Omega = +17.063848558635 eV  lamdba = +72.67 nm <FT> = +24.0548 <K_d> = -6.9910\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 54.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   73 Omega = +17.081968649524 eV  lamdba = +72.59 nm <FT> = +23.6659 <K_d> = -6.5839\r\n",
+      "T00 ERR ...   T =   73 Omega = +17.081968649526 eV  lamdba = +72.59 nm <FT> = +23.6659 <K_d> = -6.5839\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 94.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   74 Omega = +17.140387510644 eV  lamdba = +72.34 nm <FT> = +23.6413 <K_d> = -6.5010\r\n",
+      "T00 ERR ...   T =   74 Omega = +17.140387510645 eV  lamdba = +72.34 nm <FT> = +23.6413 <K_d> = -6.5010\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+4    : 50.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   75 Omega = +17.248940274870 eV  lamdba = +71.89 nm <FT> = +22.7316 <K_d> = -5.4827\r\n",
+      "T00 ERR ...   T =   75 Omega = +17.248940274869 eV  lamdba = +71.89 nm <FT> = +22.7316 <K_d> = -5.4827\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+3    : 66.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   76 Omega = +17.360232716291 eV  lamdba = +71.43 nm <FT> = +24.3859 <K_d> = -7.0256\r\n",
+      "T00 ERR ...   T =   76 Omega = +17.360232716293 eV  lamdba = +71.43 nm <FT> = +24.3859 <K_d> = -7.0256\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 65.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   77 Omega = +17.398769255094 eV  lamdba = +71.27 nm <FT> = +24.0911 <K_d> = -6.6924\r\n",
+      "T00 ERR ...   T =   77 Omega = +17.398769255096 eV  lamdba = +71.27 nm <FT> = +24.0911 <K_d> = -6.6924\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+8    : 64.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   78 Omega = +17.619100759616 eV  lamdba = +70.38 nm <FT> = +24.6677 <K_d> = -7.0486\r\n",
+      "T00 ERR ...   T =   78 Omega = +17.619100759617 eV  lamdba = +70.38 nm <FT> = +24.6677 <K_d> = -7.0486\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   79 Omega = +17.784924527356 eV  lamdba = +69.72 nm <FT> = +24.5688 <K_d> = -6.7839\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   80 Omega = +18.038841468613 eV  lamdba = +68.74 nm <FT> = +24.3755 <K_d> = -6.3366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   81 Omega = +18.110269417835 eV  lamdba = +68.47 nm <FT> = +24.3473 <K_d> = -6.2370\r\n",
+      "T00 ERR ...   T =   81 Omega = +18.110269417837 eV  lamdba = +68.47 nm <FT> = +24.3473 <K_d> = -6.2370\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 66.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   82 Omega = +18.191148135731 eV  lamdba = +68.17 nm <FT> = +25.1044 <K_d> = -6.9133\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 50.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   83 Omega = +18.198838472262 eV  lamdba = +68.14 nm <FT> = +24.4910 <K_d> = -6.2922\r\n",
+      "T00 ERR ...   T =   83 Omega = +18.198838472261 eV  lamdba = +68.14 nm <FT> = +24.4910 <K_d> = -6.2922\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   84 Omega = +18.201043123708 eV  lamdba = +68.13 nm <FT> = +24.4013 <K_d> = -6.2002\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   85 Omega = +18.406707434041 eV  lamdba = +67.37 nm <FT> = +25.1709 <K_d> = -6.7642\r\n",
+      "T00 ERR ...   T =   85 Omega = +18.406707434042 eV  lamdba = +67.37 nm <FT> = +25.1709 <K_d> = -6.7642\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   86 Omega = +18.445772781099 eV  lamdba = +67.22 nm <FT> = +25.0497 <K_d> = -6.6039\r\n",
+      "T00 ERR ...   T =   86 Omega = +18.445772781100 eV  lamdba = +67.22 nm <FT> = +25.0497 <K_d> = -6.6039\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   87 Omega = +18.562555148603 eV  lamdba = +66.80 nm <FT> = +26.6807 <K_d> = -8.1182\r\n",
+      "T00 ERR ...   T =   87 Omega = +18.562555148604 eV  lamdba = +66.80 nm <FT> = +26.6807 <K_d> = -8.1182\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   88 Omega = +18.575007133568 eV  lamdba = +66.76 nm <FT> = +24.8250 <K_d> = -6.2500\r\n",
+      "T00 ERR ...   T =   88 Omega = +18.575007133569 eV  lamdba = +66.76 nm <FT> = +24.8250 <K_d> = -6.2500\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   89 Omega = +18.646947170119 eV  lamdba = +66.50 nm <FT> = +25.4932 <K_d> = -6.8463\r\n",
+      "T00 ERR ...   T =   89 Omega = +18.646947170118 eV  lamdba = +66.50 nm <FT> = +25.4932 <K_d> = -6.8463\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 94.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   90 Omega = +18.988244029255 eV  lamdba = +65.30 nm <FT> = +25.0036 <K_d> = -6.0154\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   91 Omega = +19.006409130892 eV  lamdba = +65.24 nm <FT> = +25.1025 <K_d> = -6.0961\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   92 Omega = +19.012109497131 eV  lamdba = +65.22 nm <FT> = +25.7439 <K_d> = -6.7318\r\n",
+      "T00 ERR ...   T =   92 Omega = +19.012109497130 eV  lamdba = +65.22 nm <FT> = +25.7439 <K_d> = -6.7318\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   93 Omega = +19.214954330978 eV  lamdba = +64.53 nm <FT> = +25.8376 <K_d> = -6.6226\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 71.1%\r\n",
@@ -1969,13 +1969,13 @@
       "T00 ERR ...   T =   94 Omega = +19.358225650150 eV  lamdba = +64.06 nm <FT> = +25.4621 <K_d> = -6.1038\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+5    : 60.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   95 Omega = +19.516935149282 eV  lamdba = +63.53 nm <FT> = +26.2338 <K_d> = -6.7169\r\n",
+      "T00 ERR ...   T =   95 Omega = +19.516935149283 eV  lamdba = +63.53 nm <FT> = +26.2338 <K_d> = -6.7169\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   96 Omega = +19.559910452613 eV  lamdba = +63.39 nm <FT> = +26.2950 <K_d> = -6.7351\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   97 Omega = +19.772263980150 eV  lamdba = +62.71 nm <FT> = +25.6089 <K_d> = -5.8366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   98 Omega = +19.848681272948 eV  lamdba = +62.47 nm <FT> = +26.8918 <K_d> = -7.0431\r\n",
+      "T00 ERR ...   T =   98 Omega = +19.848681272949 eV  lamdba = +62.47 nm <FT> = +26.8918 <K_d> = -7.0431\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+14   : 57.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   99 Omega = +19.860797635325 eV  lamdba = +62.43 nm <FT> = +26.1548 <K_d> = -6.2940\r\n",
@@ -1984,56 +1984,56 @@
       "T00 ERR ...   T =  100 Omega = +20.010629463153 eV  lamdba = +61.97 nm <FT> = +26.9445 <K_d> = -6.9339\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 87.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:57:49    0          200 \t 2.30e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:49    1          310 \t 1.39e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:50    2          420 \t 8.64e-04 \t 48.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52- Davidson ran for 3.395420123secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55    0          200 \t 2.30e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:56    1          310 \t 1.39e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:57    2          420 \t 8.64e-04 \t 48.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58- Davidson ran for 3.409554178secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.263423651002 eV  lamdba = +197.97 nm <FT> = +12.4758 <K_x> = +0.6208 <K_d> = -6.8331\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 85.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +6.449245086199 eV  lamdba = +192.27 nm <FT> = +12.6394 <K_x> = +1.1567 <K_d> = -7.3469\r\n",
+      "T00 ERR ...   S =    2 Omega = +6.449245086198 eV  lamdba = +192.27 nm <FT> = +12.6394 <K_x> = +1.1567 <K_d> = -7.3469\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0030 dy = -0.7102 dz = -0.3802 |d|^2 = +0.6490 f = +0.1025\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +7.590770427165 eV  lamdba = +163.36 nm <FT> = +13.7769 <K_x> = +0.3285 <K_d> = -6.5146\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.0062 dz = -0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 96.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +7.681559754153 eV  lamdba = +161.43 nm <FT> = +14.0648 <K_x> = +0.3745 <K_d> = -6.7578\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0013 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0013 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 98.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +8.275900856601 eV  lamdba = +149.83 nm <FT> = +14.6129 <K_x> = +0.5051 <K_d> = -6.8420\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1058 dy = +0.1054 dz = -0.1973 |d|^2 = +0.0612 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 95.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +8.358955903603 eV  lamdba = +148.34 nm <FT> = +14.5446 <K_x> = +1.0457 <K_d> = -7.2313\r\n",
+      "T00 ERR ...   S =    6 Omega = +8.358955903602 eV  lamdba = +148.34 nm <FT> = +14.5446 <K_x> = +1.0457 <K_d> = -7.2313\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 79.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +8.565727381820 eV  lamdba = +144.76 nm <FT> = +14.5648 <K_x> = +0.8880 <K_d> = -6.8871\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +8.847610149339 eV  lamdba = +140.15 nm <FT> = +14.6677 <K_x> = +0.2891 <K_d> = -6.1092\r\n",
+      "T00 ERR ...   S =    8 Omega = +8.847610149338 eV  lamdba = +140.15 nm <FT> = +14.6677 <K_x> = +0.2891 <K_d> = -6.1092\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0002 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 88.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +9.080373076564 eV  lamdba = +136.56 nm <FT> = +15.3334 <K_x> = +0.1936 <K_d> = -6.4467\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =    9 Omega = +9.080373076563 eV  lamdba = +136.56 nm <FT> = +15.3334 <K_x> = +0.1936 <K_d> = -6.4467\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 86.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +9.305117626673 eV  lamdba = +133.26 nm <FT> = +14.8998 <K_x> = +0.1243 <K_d> = -5.7190\r\n",
@@ -2041,42 +2041,42 @@
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.598787335889 eV  lamdba = +129.18 nm <FT> = +16.1572 <K_x> = +0.2711 <K_d> = -6.8295\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0379 dy = +0.0409 dz = -0.0767 |d|^2 = +0.0090 f = +0.0021\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0379 dy = -0.0409 dz = +0.0767 |d|^2 = +0.0090 f = +0.0021\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 91.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   12 Omega = +9.705710728654 eV  lamdba = +127.76 nm <FT> = +16.2787 <K_x> = +0.3844 <K_d> = -6.9574\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 84.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.706714569636 eV  lamdba = +127.75 nm <FT> = +15.7705 <K_x> = +0.5410 <K_d> = -6.6048\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0904 dy = -0.0891 dz = +0.1670 |d|^2 = +0.0440 f = +0.0105\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0904 dy = +0.0891 dz = -0.1670 |d|^2 = +0.0440 f = +0.0105\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 88.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   14 Omega = +10.142853691691 eV  lamdba = +122.25 nm <FT> = +16.4341 <K_x> = +1.1594 <K_d> = -7.4507\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4254 dy = -0.0968 dz = +0.1777 |d|^2 = +0.2219 f = +0.0551\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4254 dy = +0.0968 dz = -0.1777 |d|^2 = +0.2219 f = +0.0551\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 88.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   15 Omega = +10.345171461641 eV  lamdba = +119.86 nm <FT> = +16.9298 <K_x> = +0.3284 <K_d> = -6.9130\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0015 dy = +0.0006 dz = +0.0010 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0015 dy = -0.0006 dz = -0.0010 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 75.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   16 Omega = +10.380202448275 eV  lamdba = +119.46 nm <FT> = +16.0851 <K_x> = +0.3185 <K_d> = -6.0234\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0079 dy = +0.0072 dz = -0.0134 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 91.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   17 Omega = +10.532185529372 eV  lamdba = +117.73 nm <FT> = +16.6662 <K_x> = +0.1361 <K_d> = -6.2701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0024 dy = +0.0018 dz = +0.0023 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0024 dy = -0.0018 dz = -0.0023 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 69.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   18 Omega = +10.961111829457 eV  lamdba = +113.13 nm <FT> = +16.3750 <K_x> = +0.0439 <K_d> = -5.4577\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0002 dy = +0.0024 dz = +0.0013 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0002 dy = -0.0024 dz = -0.0013 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 96.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   19 Omega = +11.006265568912 eV  lamdba = +112.66 nm <FT> = +17.2087 <K_x> = +1.1841 <K_d> = -7.3866\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
+      "T00 ERR ...   S =   19 Omega = +11.006265568913 eV  lamdba = +112.66 nm <FT> = +17.2087 <K_x> = +1.1841 <K_d> = -7.3866\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 86.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   20 Omega = +11.155437435172 eV  lamdba = +111.16 nm <FT> = +16.8796 <K_x> = +0.1941 <K_d> = -5.9183\r\n",
+      "T00 ERR ...   S =   20 Omega = +11.155437435171 eV  lamdba = +111.16 nm <FT> = +16.8796 <K_x> = +0.1941 <K_d> = -5.9183\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0178 dy = -0.0150 dz = +0.0335 |d|^2 = +0.0017 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 87.6%\r\n",
       "T00 ERR ... \r\n",
@@ -2085,19 +2085,19 @@
       "T00 ERR ...            HOMO-3   -> LUMO+2    : 76.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   22 Omega = +11.437094056819 eV  lamdba = +108.42 nm <FT> = +17.2404 <K_x> = +0.3927 <K_d> = -6.1960\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = -0.0006 dz = -0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+7    : 75.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   23 Omega = +11.638173234494 eV  lamdba = +106.55 nm <FT> = +17.8946 <K_x> = +0.3355 <K_d> = -6.5919\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0045 dy = -0.0005 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   23 Omega = +11.638173234495 eV  lamdba = +106.55 nm <FT> = +17.8946 <K_x> = +0.3355 <K_d> = -6.5919\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0045 dy = +0.0005 dz = -0.0022 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 91.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   24 Omega = +11.732444595895 eV  lamdba = +105.69 nm <FT> = +17.2225 <K_x> = +0.2548 <K_d> = -5.7449\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = +0.0068 dz = -0.0127 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 73.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   25 Omega = +11.734880568886 eV  lamdba = +105.67 nm <FT> = +18.1891 <K_x> = +0.4068 <K_d> = -6.8610\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0919 dy = +0.0852 dz = -0.1709 |d|^2 = +0.0449 f = +0.0129\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+2    : 74.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   26 Omega = +11.995510740547 eV  lamdba = +103.37 nm <FT> = +17.5211 <K_x> = +0.2257 <K_d> = -5.7513\r\n",
@@ -2108,14 +2108,14 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 88.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   28 Omega = +12.050707029809 eV  lamdba = +102.90 nm <FT> = +17.9128 <K_x> = +0.3947 <K_d> = -6.2568\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
+      "T00 ERR ...   S =   28 Omega = +12.050707029810 eV  lamdba = +102.90 nm <FT> = +17.9128 <K_x> = +0.3947 <K_d> = -6.2568\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 58.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   29 Omega = +12.371078112666 eV  lamdba = +100.23 nm <FT> = +18.1242 <K_x> = +0.3464 <K_d> = -6.0996\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3708 dy = -0.0844 dz = +0.1555 |d|^2 = +0.1688 f = +0.0511\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   30 Omega = +12.410152042691 eV  lamdba = +99.92 nm <FT> = +18.4759 <K_x> = +0.3072 <K_d> = -6.3729\r\n",
+      "T00 ERR ...   S =   30 Omega = +12.410152042692 eV  lamdba = +99.92 nm <FT> = +18.4759 <K_x> = +0.3072 <K_d> = -6.3729\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0012 dy = +0.1348 dz = +0.0727 |d|^2 = +0.0235 f = +0.0071\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+1    : 90.3%\r\n",
       "T00 ERR ... \r\n",
@@ -2123,14 +2123,14 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0321 dy = -0.0293 dz = +0.0569 |d|^2 = +0.0051 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 83.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   32 Omega = +13.031157884287 eV  lamdba = +95.16 nm <FT> = +19.0116 <K_x> = +0.5672 <K_d> = -6.5476\r\n",
+      "T00 ERR ...   S =   32 Omega = +13.031157884288 eV  lamdba = +95.16 nm <FT> = +19.0116 <K_x> = +0.5672 <K_d> = -6.5476\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   33 Omega = +13.196624088842 eV  lamdba = +93.96 nm <FT> = +19.0341 <K_x> = +0.2796 <K_d> = -6.1171\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0510 dy = -0.0297 dz = +0.0701 |d|^2 = +0.0084 f = +0.0027\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 66.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   34 Omega = +13.218258725210 eV  lamdba = +93.81 nm <FT> = +19.1141 <K_x> = +0.9014 <K_d> = -6.7973\r\n",
+      "T00 ERR ...   S =   34 Omega = +13.218258725211 eV  lamdba = +93.81 nm <FT> = +19.1141 <K_x> = +0.9014 <K_d> = -6.7973\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 51.5%\r\n",
       "T00 ERR ... \r\n",
@@ -2138,16 +2138,16 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0501 dy = -0.0275 dz = +0.0557 |d|^2 = +0.0064 f = +0.0021\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 52.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   36 Omega = +13.490151810181 eV  lamdba = +91.92 nm <FT> = +19.6582 <K_x> = +0.3693 <K_d> = -6.5374\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.490151810183 eV  lamdba = +91.92 nm <FT> = +19.6582 <K_x> = +0.3693 <K_d> = -6.5374\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0001 dz = +0.0003 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 98.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   37 Omega = +13.528015334160 eV  lamdba = +91.66 nm <FT> = +19.2255 <K_x> = +0.4881 <K_d> = -6.1857\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.1556 dz = -0.0833 |d|^2 = +0.0312 f = +0.0103\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 50.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   38 Omega = +13.587222121225 eV  lamdba = +91.26 nm <FT> = +19.2775 <K_x> = +0.7051 <K_d> = -6.3954\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9283 dy = +0.2115 dz = -0.3895 |d|^2 = +1.0582 f = +0.3522\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9283 dy = -0.2115 dz = +0.3895 |d|^2 = +1.0582 f = +0.3522\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 90.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   39 Omega = +13.696396050091 eV  lamdba = +90.53 nm <FT> = +19.8132 <K_x> = +0.4023 <K_d> = -6.5191\r\n",
@@ -2155,22 +2155,22 @@
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 76.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   40 Omega = +13.814789502946 eV  lamdba = +89.76 nm <FT> = +19.2527 <K_x> = +0.3399 <K_d> = -5.7778\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0019 dy = -0.1569 dz = -0.0832 |d|^2 = +0.0316 f = +0.0107\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   41 Omega = +13.838303499684 eV  lamdba = +89.61 nm <FT> = +19.8423 <K_x> = +0.2382 <K_d> = -6.2422\r\n",
+      "T00 ERR ...   S =   41 Omega = +13.838303499686 eV  lamdba = +89.61 nm <FT> = +19.8423 <K_x> = +0.2382 <K_d> = -6.2422\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 84.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   42 Omega = +14.107197557260 eV  lamdba = +87.90 nm <FT> = +20.0059 <K_x> = +0.5217 <K_d> = -6.4204\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
+      "T00 ERR ...   S =   42 Omega = +14.107197557261 eV  lamdba = +87.90 nm <FT> = +20.0059 <K_x> = +0.5217 <K_d> = -6.4204\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 88.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   43 Omega = +14.229723389708 eV  lamdba = +87.14 nm <FT> = +20.1729 <K_x> = +0.7097 <K_d> = -6.6528\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.9747 dz = -0.5200 |d|^2 = +1.2205 f = +0.4255\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 81.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   44 Omega = +14.400741691281 eV  lamdba = +86.11 nm <FT> = +20.3325 <K_x> = +0.9191 <K_d> = -6.8508\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183\r\n",
+      "T00 ERR ...   S =   44 Omega = +14.400741691282 eV  lamdba = +86.11 nm <FT> = +20.3325 <K_x> = +0.9191 <K_d> = -6.8508\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0058 dy = -1.3423 dz = -0.7193 |d|^2 = +2.3193 f = +0.8183\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 68.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   45 Omega = +14.597323063058 eV  lamdba = +84.95 nm <FT> = +19.8760 <K_x> = +0.2609 <K_d> = -5.5396\r\n",
@@ -2182,7 +2182,7 @@
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 91.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   47 Omega = +14.764532294447 eV  lamdba = +83.99 nm <FT> = +20.7550 <K_x> = +0.5193 <K_d> = -6.5098\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0063 dy = -0.5688 dz = -0.3068 |d|^2 = +0.4177 f = +0.1511\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0063 dy = +0.5688 dz = +0.3068 |d|^2 = +0.4177 f = +0.1511\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 64.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   48 Omega = +14.775361319291 eV  lamdba = +83.92 nm <FT> = +20.1449 <K_x> = +0.3160 <K_d> = -5.6856\r\n",
@@ -2193,36 +2193,36 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 90.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   50 Omega = +14.931630723563 eV  lamdba = +83.05 nm <FT> = +21.0548 <K_x> = +0.4280 <K_d> = -6.5512\r\n",
+      "T00 ERR ...   S =   50 Omega = +14.931630723562 eV  lamdba = +83.05 nm <FT> = +21.0548 <K_x> = +0.4280 <K_d> = -6.5512\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1656 dy = -0.1646 dz = +0.3069 |d|^2 = +0.1487 f = +0.0544\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 65.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   51 Omega = +15.192869086357 eV  lamdba = +81.62 nm <FT> = +20.7684 <K_x> = +0.4073 <K_d> = -5.9828\r\n",
+      "T00 ERR ...   S =   51 Omega = +15.192869086358 eV  lamdba = +81.62 nm <FT> = +20.7684 <K_x> = +0.4073 <K_d> = -5.9828\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0014 dy = -0.3054 dz = -0.1640 |d|^2 = +0.1202 f = +0.0447\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+5    : 83.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   52 Omega = +15.241705283514 eV  lamdba = +81.36 nm <FT> = +20.8551 <K_x> = +0.4309 <K_d> = -6.0443\r\n",
+      "T00 ERR ...   S =   52 Omega = +15.241705283515 eV  lamdba = +81.36 nm <FT> = +20.8551 <K_x> = +0.4309 <K_d> = -6.0443\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4825 dy = -0.1098 dz = +0.2025 |d|^2 = +0.2859 f = +0.1067\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+5    : 94.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   53 Omega = +15.353381070591 eV  lamdba = +80.76 nm <FT> = +21.3474 <K_x> = +0.4780 <K_d> = -6.4720\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.353381070590 eV  lamdba = +80.76 nm <FT> = +21.3474 <K_x> = +0.4780 <K_d> = -6.4720\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1454 dy = -0.1438 dz = +0.2680 |d|^2 = +0.1137 f = +0.0428\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 71.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   54 Omega = +15.389211815203 eV  lamdba = +80.58 nm <FT> = +21.6996 <K_x> = +0.2628 <K_d> = -6.5732\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0174 dz = +0.0089 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0174 dz = -0.0089 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 80.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   55 Omega = +15.489270308201 eV  lamdba = +80.06 nm <FT> = +21.4245 <K_x> = +0.8508 <K_d> = -6.7859\r\n",
+      "T00 ERR ...   S =   55 Omega = +15.489270308202 eV  lamdba = +80.06 nm <FT> = +21.4245 <K_x> = +0.8508 <K_d> = -6.7859\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+6    : 81.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   56 Omega = +15.635680589537 eV  lamdba = +79.31 nm <FT> = +21.3143 <K_x> = +0.1649 <K_d> = -5.8436\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0108 dy = -0.0152 dz = -0.0143 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...   S =   56 Omega = +15.635680589536 eV  lamdba = +79.31 nm <FT> = +21.3143 <K_x> = +0.1649 <K_d> = -5.8436\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0108 dy = +0.0152 dz = +0.0143 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   57 Omega = +15.767401978126 eV  lamdba = +78.64 nm <FT> = +21.5448 <K_x> = +0.4577 <K_d> = -6.2352\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
+      "T00 ERR ...   S =   57 Omega = +15.767401978125 eV  lamdba = +78.64 nm <FT> = +21.5448 <K_x> = +0.4577 <K_d> = -6.2352\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 61.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   58 Omega = +15.834088721770 eV  lamdba = +78.31 nm <FT> = +21.5459 <K_x> = +0.6456 <K_d> = -6.3574\r\n",
@@ -2230,14 +2230,14 @@
       "T00 ERR ...            HOMO-4   -> LUMO+6    : 70.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   59 Omega = +15.979461296500 eV  lamdba = +77.60 nm <FT> = +21.3088 <K_x> = +0.2473 <K_d> = -5.5766\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1045 dy = +0.0888 dz = -0.2123 |d|^2 = +0.0639 f = +0.0250\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 90.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   60 Omega = +16.182863123889 eV  lamdba = +76.62 nm <FT> = +22.0596 <K_x> = +0.7986 <K_d> = -6.6753\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1710 dy = +0.0370 dz = -0.0697 |d|^2 = +0.0355 f = +0.0141\r\n",
+      "T00 ERR ...   S =   60 Omega = +16.182863123890 eV  lamdba = +76.62 nm <FT> = +22.0596 <K_x> = +0.7986 <K_d> = -6.6753\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1710 dy = -0.0370 dz = +0.0697 |d|^2 = +0.0355 f = +0.0141\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 54.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   61 Omega = +16.228828115494 eV  lamdba = +76.41 nm <FT> = +22.0371 <K_x> = +0.3747 <K_d> = -6.1830\r\n",
+      "T00 ERR ...   S =   61 Omega = +16.228828115495 eV  lamdba = +76.41 nm <FT> = +22.0371 <K_x> = +0.3747 <K_d> = -6.1830\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.0826 dz = -0.0465 |d|^2 = +0.0090 f = +0.0036\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 77.7%\r\n",
       "T00 ERR ... \r\n",
@@ -2250,86 +2250,86 @@
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 58.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   64 Omega = +16.682082184780 eV  lamdba = +74.33 nm <FT> = +22.9054 <K_x> = +0.4007 <K_d> = -6.6240\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0006 dy = +0.0002 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 96.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   65 Omega = +16.792823453934 eV  lamdba = +73.84 nm <FT> = +22.2099 <K_x> = +0.2556 <K_d> = -5.6726\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 80.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   66 Omega = +16.955386049351 eV  lamdba = +73.13 nm <FT> = +22.6553 <K_x> = +0.3785 <K_d> = -6.0784\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 64.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   67 Omega = +16.973898716271 eV  lamdba = +73.05 nm <FT> = +22.7832 <K_x> = +0.5101 <K_d> = -6.3193\r\n",
+      "T00 ERR ...   S =   67 Omega = +16.973898716272 eV  lamdba = +73.05 nm <FT> = +22.7832 <K_x> = +0.5101 <K_d> = -6.3193\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 59.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   68 Omega = +17.207005664713 eV  lamdba = +72.06 nm <FT> = +23.0521 <K_x> = +0.4690 <K_d> = -6.3142\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   69 Omega = +17.284934242964 eV  lamdba = +71.74 nm <FT> = +23.2221 <K_x> = +0.9927 <K_d> = -6.9299\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1774 dy = +0.1777 dz = -0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+2    : 72.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   70 Omega = +17.334356736329 eV  lamdba = +71.53 nm <FT> = +23.6184 <K_x> = +0.2016 <K_d> = -6.4856\r\n",
+      "T00 ERR ...   S =   70 Omega = +17.334356736331 eV  lamdba = +71.53 nm <FT> = +23.6184 <K_x> = +0.2016 <K_d> = -6.4856\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0003 dy = +0.0004 dz = -0.0006 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 97.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   71 Omega = +17.450796710149 eV  lamdba = +71.06 nm <FT> = +22.8597 <K_x> = +0.2423 <K_d> = -5.6512\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4693 dy = -0.1070 dz = +0.1962 |d|^2 = +0.2702 f = +0.1155\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4693 dy = +0.1070 dz = -0.1962 |d|^2 = +0.2702 f = +0.1155\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+3    : 76.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   72 Omega = +17.506559564602 eV  lamdba = +70.83 nm <FT> = +23.4276 <K_x> = +0.5777 <K_d> = -6.4987\r\n",
+      "T00 ERR ...   S =   72 Omega = +17.506559564603 eV  lamdba = +70.83 nm <FT> = +23.4276 <K_x> = +0.5777 <K_d> = -6.4987\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6554 dy = -0.1498 dz = +0.2747 |d|^2 = +0.5274 f = +0.2262\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   73 Omega = +17.658448328796 eV  lamdba = +70.22 nm <FT> = +23.9655 <K_x> = +0.4733 <K_d> = -6.7804\r\n",
+      "T00 ERR ...   S =   73 Omega = +17.658448328798 eV  lamdba = +70.22 nm <FT> = +23.9655 <K_x> = +0.4733 <K_d> = -6.7804\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 67.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   74 Omega = +17.832222921436 eV  lamdba = +69.54 nm <FT> = +23.8664 <K_x> = +1.1237 <K_d> = -7.1579\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4499 dy = -0.4506 dz = +0.8353 |d|^2 = +1.1032 f = +0.4820\r\n",
+      "T00 ERR ...   S =   74 Omega = +17.832222921437 eV  lamdba = +69.54 nm <FT> = +23.8664 <K_x> = +1.1237 <K_d> = -7.1579\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4499 dy = +0.4506 dz = -0.8353 |d|^2 = +1.1032 f = +0.4820\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 64.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   75 Omega = +18.021387353090 eV  lamdba = +68.81 nm <FT> = +23.8688 <K_x> = +1.1177 <K_d> = -6.9651\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0245 dy = -0.2335 dz = +0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   76 Omega = +18.126425189454 eV  lamdba = +68.41 nm <FT> = +24.4263 <K_x> = +0.5427 <K_d> = -6.8426\r\n",
+      "T00 ERR ...   S =   76 Omega = +18.126425189455 eV  lamdba = +68.41 nm <FT> = +24.4263 <K_x> = +0.5427 <K_d> = -6.8426\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0043 dy = -0.6951 dz = -0.3712 |d|^2 = +0.6209 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 74.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   77 Omega = +18.280564384457 eV  lamdba = +67.83 nm <FT> = +24.1717 <K_x> = +0.5311 <K_d> = -6.4223\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214\r\n",
+      "T00 ERR ...   S =   77 Omega = +18.280564384459 eV  lamdba = +67.83 nm <FT> = +24.1717 <K_x> = +0.5311 <K_d> = -6.4223\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1432 dy = +0.0751 dz = -0.1472 |d|^2 = +0.0478 f = +0.0214\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   78 Omega = +18.283982068773 eV  lamdba = +67.82 nm <FT> = +24.4067 <K_x> = +0.2314 <K_d> = -6.3541\r\n",
+      "T00 ERR ...   S =   78 Omega = +18.283982068775 eV  lamdba = +67.82 nm <FT> = +24.4067 <K_x> = +0.2314 <K_d> = -6.3541\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1858 dy = +0.1062 dz = -0.2215 |d|^2 = +0.0949 f = +0.0425\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 73.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   79 Omega = +18.470647917508 eV  lamdba = +67.13 nm <FT> = +24.1644 <K_x> = +0.7621 <K_d> = -6.4558\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1408 dy = -0.0312 dz = +0.0596 |d|^2 = +0.0243 f = +0.0110\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1408 dy = +0.0312 dz = -0.0596 |d|^2 = +0.0243 f = +0.0110\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   80 Omega = +18.501034292141 eV  lamdba = +67.02 nm <FT> = +24.0064 <K_x> = +0.3439 <K_d> = -5.8493\r\n",
+      "T00 ERR ...   S =   80 Omega = +18.501034292140 eV  lamdba = +67.02 nm <FT> = +24.0064 <K_x> = +0.3439 <K_d> = -5.8493\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0023 dy = -0.0564 dz = -0.0289 |d|^2 = +0.0040 f = +0.0018\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 76.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   81 Omega = +18.554177290448 eV  lamdba = +66.83 nm <FT> = +24.8994 <K_x> = +0.2396 <K_d> = -6.5848\r\n",
+      "T00 ERR ...   S =   81 Omega = +18.554177290450 eV  lamdba = +66.83 nm <FT> = +24.8994 <K_x> = +0.2396 <K_d> = -6.5848\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   82 Omega = +18.557197978773 eV  lamdba = +66.82 nm <FT> = +24.3735 <K_x> = +0.2901 <K_d> = -6.1064\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = -0.0364 dz = -0.0211 |d|^2 = +0.0018 f = +0.0008\r\n",
+      "T00 ERR ...   S =   82 Omega = +18.557197978772 eV  lamdba = +66.82 nm <FT> = +24.3735 <K_x> = +0.2901 <K_d> = -6.1064\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = +0.0364 dz = +0.0211 |d|^2 = +0.0018 f = +0.0008\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   83 Omega = +18.916704390860 eV  lamdba = +65.55 nm <FT> = +24.8663 <K_x> = +0.3752 <K_d> = -6.3247\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.4154 dz = +0.2217 |d|^2 = +0.2217 f = +0.1028\r\n",
+      "T00 ERR ...   S =   83 Omega = +18.916704390861 eV  lamdba = +65.55 nm <FT> = +24.8663 <K_x> = +0.3752 <K_d> = -6.3247\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.4154 dz = -0.2217 |d|^2 = +0.2217 f = +0.1028\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   84 Omega = +18.980757746027 eV  lamdba = +65.33 nm <FT> = +24.7639 <K_x> = +0.5804 <K_d> = -6.3635\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5734 dy = -0.1297 dz = +0.2407 |d|^2 = +0.4035 f = +0.1877\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+4    : 81.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   85 Omega = +19.036341604843 eV  lamdba = +65.14 nm <FT> = +24.5137 <K_x> = +0.2324 <K_d> = -5.7097\r\n",
+      "T00 ERR ...   S =   85 Omega = +19.036341604844 eV  lamdba = +65.14 nm <FT> = +24.5137 <K_x> = +0.2324 <K_d> = -5.7097\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.4329 dz = +0.2321 |d|^2 = +0.2413 f = +0.1125\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 68.3%\r\n",
       "T00 ERR ... \r\n",
@@ -2337,27 +2337,27 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = +0.0446 dz = -0.0845 |d|^2 = +0.0112 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 97.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   87 Omega = +19.375432848466 eV  lamdba = +64.00 nm <FT> = +24.9603 <K_x> = +0.5194 <K_d> = -6.1043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.2406 dz = -0.1288 |d|^2 = +0.0745 f = +0.0354\r\n",
+      "T00 ERR ...   S =   87 Omega = +19.375432848467 eV  lamdba = +64.00 nm <FT> = +24.9603 <K_x> = +0.5194 <K_d> = -6.1043\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   88 Omega = +19.387411690276 eV  lamdba = +63.96 nm <FT> = +25.4776 <K_x> = +1.0199 <K_d> = -7.1101\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0008 dy = +0.0020 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   89 Omega = +19.429249581683 eV  lamdba = +63.82 nm <FT> = +25.0586 <K_x> = +0.5572 <K_d> = -6.1865\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0018 dy = -0.5711 dz = -0.3054 |d|^2 = +0.4194 f = +0.1996\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.5711 dz = +0.3054 |d|^2 = +0.4194 f = +0.1996\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 72.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.600799803956 eV  lamdba = +63.26 nm <FT> = +25.6622 <K_x> = +0.2669 <K_d> = -6.3282\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0111 dy = +0.0007 dz = +0.0061 |d|^2 = +0.0002 f = +0.0001\r\n",
+      "T00 ERR ...   S =   90 Omega = +19.600799803955 eV  lamdba = +63.26 nm <FT> = +25.6622 <K_x> = +0.2669 <K_d> = -6.3282\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0111 dy = -0.0007 dz = -0.0061 |d|^2 = +0.0002 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   91 Omega = +19.738325317149 eV  lamdba = +62.82 nm <FT> = +25.5643 <K_x> = +0.5672 <K_d> = -6.3932\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4868 dy = -0.1108 dz = +0.2045 |d|^2 = +0.2911 f = +0.1408\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4868 dy = +0.1108 dz = -0.2045 |d|^2 = +0.2911 f = +0.1408\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+7    : 53.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   92 Omega = +19.948589094460 eV  lamdba = +62.16 nm <FT> = +25.8196 <K_x> = +0.3256 <K_d> = -6.1965\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = -0.0203 dz = -0.0099 |d|^2 = +0.0005 f = +0.0002\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = +0.0203 dz = +0.0099 |d|^2 = +0.0005 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 56.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   93 Omega = +19.983406443168 eV  lamdba = +62.05 nm <FT> = +25.5231 <K_x> = +0.2049 <K_d> = -5.7447\r\n",
@@ -2365,36 +2365,36 @@
       "T00 ERR ...            HOMO-9   -> LUMO+5    : 59.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   94 Omega = +20.079008421051 eV  lamdba = +61.76 nm <FT> = +25.9249 <K_x> = +0.3583 <K_d> = -6.2042\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.3723 dz = -0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   95 Omega = +20.083646573412 eV  lamdba = +61.74 nm <FT> = +26.4328 <K_x> = +0.4891 <K_d> = -6.8382\r\n",
+      "T00 ERR ...   S =   95 Omega = +20.083646573413 eV  lamdba = +61.74 nm <FT> = +26.4328 <K_x> = +0.4891 <K_d> = -6.8382\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3755 dy = -0.0915 dz = +0.1542 |d|^2 = +0.1732 f = +0.0852\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 70.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   96 Omega = +20.202989692085 eV  lamdba = +61.38 nm <FT> = +26.1553 <K_x> = +0.5266 <K_d> = -6.4789\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   97 Omega = +20.419705422125 eV  lamdba = +60.73 nm <FT> = +26.7498 <K_x> = +0.3174 <K_d> = -6.6475\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1117 dy = -0.1102 dz = +0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
+      "T00 ERR ...   S =   97 Omega = +20.419705422126 eV  lamdba = +60.73 nm <FT> = +26.7498 <K_x> = +0.3174 <K_d> = -6.6475\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   98 Omega = +20.509800195899 eV  lamdba = +60.46 nm <FT> = +26.0093 <K_x> = +0.6194 <K_d> = -6.1189\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0025 dy = +0.6932 dz = +0.3714 |d|^2 = +0.6185 f = +0.3108\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   99 Omega = +20.515415611503 eV  lamdba = +60.44 nm <FT> = +26.4548 <K_x> = +0.1619 <K_d> = -6.1013\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0209 dz = -0.0117 |d|^2 = +0.0006 f = +0.0003\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0209 dz = +0.0117 |d|^2 = +0.0006 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 82.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =  100 Omega = +20.593706385431 eV  lamdba = +60.21 nm <FT> = +26.6946 <K_x> = +0.6498 <K_d> = -6.7507\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1239 dy = -0.0289 dz = +0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 69.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 BSE calculation took 6.775729977 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 BSE calculation took 6.845058319 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -2405,14 +2405,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Using 4 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Using 4 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -2423,12 +2423,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2438,10 +2438,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 2952 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 2952 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +18.3248 +17.5402 +34.3429   -0.1516   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   C   +18.6044 +20.1066 +34.4454   -0.2050   +0.0000 +0.0000 +0.0000\r\n",
@@ -2495,90 +2495,90 @@
       "T00 ERR ...   C   +20.3070 +16.9618 -14.4877   -0.1503   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (2902 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Nuclei-external site interaction energy 0.0020705494\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:57:54 Calculating atom density for S\r\n",
-      "T00 ERR ... 2024-2-1 4:57:55 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Nuclei-external site interaction energy 0.0020705494\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:59:1 Calculating atom density for S\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.085568308\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.199813686901\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.149966224\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.1259487816\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Delta Etot -0.0643979164366\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.183102233\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.0830856173014\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Delta Etot -0.0331360088486\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.248482102\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.0178593731331\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Delta Etot -0.0653798694806\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.249359132\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.0151290032434\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -0.000877030217907\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251505345\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.00316902860129\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -0.00214621286375\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251335563\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.00439598524456\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot 0.00016978259896\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251637988\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.00089271069351\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -0.000302425524978\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251646292\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 1.5906006955e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -8.30334920465e-06\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 9.32906561788e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -2.04840944207e-09\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DIIs error 3.19171037695e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Delta Etot -7.31574800739e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Iteration 12 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DIIs error 3.41304252713e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Delta Etot -1.2073542166e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Iteration 13 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DIIs error 2.12495317766e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Delta Etot -4.09272615798e-12\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Iteration 14 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DIIs error 2.27911890399e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Delta Etot -4.54747350886e-13\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 2.2791189e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Final Single Point Energy -550.251646295 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Final Local Exc contribution -36.714180508 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Total Energy -550.085568308\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 DIIs error 0.199813686901\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.149966224\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.1259487816\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.0643979164356\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.183102233\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0830856173014\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.033136008851\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.248482102\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0178593731331\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.0653798694808\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.249359132\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0151290032434\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.000877030217339\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.251505345\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.00316902860086\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.00214621286614\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.251335563\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0043959852443\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot 0.00016978260021\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251637988\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 0.000892710692301\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -0.000302425523159\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646292\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 1.59060069745e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -8.30335022783e-06\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 9.32906564207e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -2.04727257369e-09\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 3.19171037828e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -7.30437932361e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 12 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 3.41304244155e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -1.23122845253e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 13 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 DIIs error 2.12495311513e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Delta Etot -3.63797880709e-12\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Iteration 14 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 DIIs error 2.27911828578e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Delta Etot -9.09494701773e-13\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911829e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Final Single Point Energy -550.251646295 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Final Local Exc contribution -36.714180508 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9723078261\r\n",
@@ -2638,17 +2638,17 @@
       "T00 ERR ...     54      0   +1.6255836440\r\n",
       "T00 ERR ...     55      0   +1.8651641973\r\n",
       "T00 ERR ...     56      0   +1.9759184857\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.244286847414\r\n",
       "\t\t dy=0.0461309778123\r\n",
       "\t\t dz=-0.127185037772\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DFT calculation took 6.231076632 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 DFT calculation took 6.315533786 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -2663,9 +2663,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Using 4 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Using 4 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -2675,20 +2675,20 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Scissor shifting DFT energies by: 0 Hrt\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Increase the grid search interval\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166652 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478\r\n",
@@ -2748,8 +2748,8 @@
       "T00 ERR ...   Level =   54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298\r\n",
       "T00 ERR ...   Level =   55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.0083 GWA = +2.1464\r\n",
       "T00 ERR ...   Level =   56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -102.447805 DQP = -102.447831 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.513718 DQP = -10.514032 \r\n",
@@ -2808,23 +2808,23 @@
       "T00 ERR ...   Level =   54 PQP = +1.829840 DQP = +1.835975 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.146378 DQP = +2.156691 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.208405 DQP = +2.233251 \r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 GW calculation took 1.168939631 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0    0          200 \t 7.96e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0    1          310 \t 1.04e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:1    2          420 \t 6.95e-04 \t 46.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3- Davidson ran for 3.198565502secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 GW calculation took 1.225008719 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6    0          200 \t 7.96e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:7    1          310 \t 1.04e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:8    2          420 \t 6.95e-04 \t 46.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9- Davidson ran for 3.211505937secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +3.818144274952 eV  lamdba = +324.77 nm <FT> = +12.4646 <K_d> = -8.6464\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.0%\r\n",
@@ -2832,16 +2832,16 @@
       "T00 ERR ...   T =    2 Omega = +4.700383803467 eV  lamdba = +263.81 nm <FT> = +12.1069 <K_d> = -7.4065\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 95.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +6.160338379654 eV  lamdba = +201.29 nm <FT> = +14.1197 <K_d> = -7.9594\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.160338379656 eV  lamdba = +201.29 nm <FT> = +14.1197 <K_d> = -7.9594\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 62.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +6.724265668358 eV  lamdba = +184.41 nm <FT> = +14.2503 <K_d> = -7.5260\r\n",
+      "T00 ERR ...   T =    4 Omega = +6.724265668360 eV  lamdba = +184.41 nm <FT> = +14.2503 <K_d> = -7.5260\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 69.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +7.131417844209 eV  lamdba = +173.88 nm <FT> = +13.8517 <K_d> = -6.7203\r\n",
+      "T00 ERR ...   T =    5 Omega = +7.131417844207 eV  lamdba = +173.88 nm <FT> = +13.8517 <K_d> = -6.7203\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 69.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +7.260458423364 eV  lamdba = +170.79 nm <FT> = +14.1685 <K_d> = -6.9080\r\n",
+      "T00 ERR ...   T =    6 Omega = +7.260458423361 eV  lamdba = +170.79 nm <FT> = +14.1685 <K_d> = -6.9080\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 71.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +7.631543394233 eV  lamdba = +162.48 nm <FT> = +14.5166 <K_d> = -6.8850\r\n",
@@ -2853,10 +2853,10 @@
       "T00 ERR ...   T =    9 Omega = +8.739020767009 eV  lamdba = +141.89 nm <FT> = +15.7259 <K_d> = -6.9869\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 89.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +8.868063186400 eV  lamdba = +139.83 nm <FT> = +16.9033 <K_d> = -8.0353\r\n",
+      "T00 ERR ...   T =   10 Omega = +8.868063186398 eV  lamdba = +139.83 nm <FT> = +16.9033 <K_d> = -8.0353\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   11 Omega = +8.895186988331 eV  lamdba = +139.40 nm <FT> = +15.7561 <K_d> = -6.8609\r\n",
+      "T00 ERR ...   T =   11 Omega = +8.895186988330 eV  lamdba = +139.40 nm <FT> = +15.7561 <K_d> = -6.8609\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 71.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   12 Omega = +8.968190542032 eV  lamdba = +138.27 nm <FT> = +15.4781 <K_d> = -6.5099\r\n",
@@ -2876,49 +2876,49 @@
       "T00 ERR ...   T =   17 Omega = +10.108273903770 eV  lamdba = +122.67 nm <FT> = +16.3849 <K_d> = -6.2767\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 84.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   18 Omega = +10.365480657142 eV  lamdba = +119.63 nm <FT> = +16.6468 <K_d> = -6.2813\r\n",
+      "T00 ERR ...   T =   18 Omega = +10.365480657144 eV  lamdba = +119.63 nm <FT> = +16.6468 <K_d> = -6.2813\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   19 Omega = +10.842904490657 eV  lamdba = +114.36 nm <FT> = +18.8301 <K_d> = -7.9872\r\n",
+      "T00 ERR ...   T =   19 Omega = +10.842904490656 eV  lamdba = +114.36 nm <FT> = +18.8301 <K_d> = -7.9872\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+4    : 50.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   20 Omega = +10.876356598947 eV  lamdba = +114.01 nm <FT> = +17.9552 <K_d> = -7.0788\r\n",
+      "T00 ERR ...   T =   20 Omega = +10.876356598948 eV  lamdba = +114.01 nm <FT> = +17.9552 <K_d> = -7.0788\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   21 Omega = +10.898920646067 eV  lamdba = +113.77 nm <FT> = +17.6234 <K_d> = -6.7245\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   22 Omega = +11.003482183133 eV  lamdba = +112.69 nm <FT> = +17.1337 <K_d> = -6.1302\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   23 Omega = +11.042506156231 eV  lamdba = +112.29 nm <FT> = +17.8604 <K_d> = -6.8179\r\n",
+      "T00 ERR ...   T =   23 Omega = +11.042506156234 eV  lamdba = +112.29 nm <FT> = +17.8604 <K_d> = -6.8179\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 69.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   24 Omega = +11.089905396535 eV  lamdba = +111.81 nm <FT> = +17.2457 <K_d> = -6.1558\r\n",
+      "T00 ERR ...   T =   24 Omega = +11.089905396534 eV  lamdba = +111.81 nm <FT> = +17.2457 <K_d> = -6.1558\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   25 Omega = +11.126230816244 eV  lamdba = +111.45 nm <FT> = +18.3692 <K_d> = -7.2430\r\n",
+      "T00 ERR ...   T =   25 Omega = +11.126230816246 eV  lamdba = +111.45 nm <FT> = +18.3692 <K_d> = -7.2430\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   26 Omega = +11.331272108259 eV  lamdba = +109.43 nm <FT> = +17.6818 <K_d> = -6.3505\r\n",
+      "T00 ERR ...   T =   26 Omega = +11.331272108257 eV  lamdba = +109.43 nm <FT> = +17.6818 <K_d> = -6.3505\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 50.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   27 Omega = +11.508735747249 eV  lamdba = +107.74 nm <FT> = +18.6907 <K_d> = -7.1819\r\n",
+      "T00 ERR ...   T =   27 Omega = +11.508735747248 eV  lamdba = +107.74 nm <FT> = +18.6907 <K_d> = -7.1819\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   28 Omega = +11.618312094532 eV  lamdba = +106.73 nm <FT> = +17.3404 <K_d> = -5.7221\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   29 Omega = +11.704347183182 eV  lamdba = +105.94 nm <FT> = +19.4985 <K_d> = -7.7941\r\n",
+      "T00 ERR ...   T =   29 Omega = +11.704347183181 eV  lamdba = +105.94 nm <FT> = +19.4985 <K_d> = -7.7941\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   30 Omega = +11.711718958806 eV  lamdba = +105.88 nm <FT> = +19.4826 <K_d> = -7.7709\r\n",
+      "T00 ERR ...   T =   30 Omega = +11.711718958805 eV  lamdba = +105.88 nm <FT> = +19.4826 <K_d> = -7.7709\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   31 Omega = +11.948416609507 eV  lamdba = +103.78 nm <FT> = +17.5146 <K_d> = -5.5662\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 82.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   32 Omega = +11.970774401533 eV  lamdba = +103.59 nm <FT> = +20.4957 <K_d> = -8.5249\r\n",
+      "T00 ERR ...   T =   32 Omega = +11.970774401532 eV  lamdba = +103.59 nm <FT> = +20.4957 <K_d> = -8.5249\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   33 Omega = +12.157545907923 eV  lamdba = +101.99 nm <FT> = +20.0727 <K_d> = -7.9151\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   34 Omega = +12.211215681371 eV  lamdba = +101.55 nm <FT> = +19.0990 <K_d> = -6.8878\r\n",
+      "T00 ERR ...   T =   34 Omega = +12.211215681373 eV  lamdba = +101.55 nm <FT> = +19.0990 <K_d> = -6.8878\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 51.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   35 Omega = +12.260441434391 eV  lamdba = +101.14 nm <FT> = +20.2778 <K_d> = -8.0173\r\n",
+      "T00 ERR ...   T =   35 Omega = +12.260441434390 eV  lamdba = +101.14 nm <FT> = +20.2778 <K_d> = -8.0173\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   36 Omega = +12.531466277603 eV  lamdba = +98.95 nm <FT> = +19.3627 <K_d> = -6.8312\r\n",
+      "T00 ERR ...   T =   36 Omega = +12.531466277601 eV  lamdba = +98.95 nm <FT> = +19.3627 <K_d> = -6.8312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 52.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   37 Omega = +12.710559787060 eV  lamdba = +97.56 nm <FT> = +19.5523 <K_d> = -6.8418\r\n",
@@ -2949,7 +2949,7 @@
       "T00 ERR ...   T =   47 Omega = +14.073023204442 eV  lamdba = +88.11 nm <FT> = +20.5653 <K_d> = -6.4922\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 57.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   48 Omega = +14.089537874400 eV  lamdba = +88.01 nm <FT> = +20.9462 <K_d> = -6.8566\r\n",
+      "T00 ERR ...   T =   48 Omega = +14.089537874401 eV  lamdba = +88.01 nm <FT> = +20.9462 <K_d> = -6.8566\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 84.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   49 Omega = +14.331561768616 eV  lamdba = +86.52 nm <FT> = +20.8957 <K_d> = -6.5641\r\n",
@@ -2965,26 +2965,26 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.911865306676 eV  lamdba = +83.16 nm <FT> = +21.5240 <K_d> = -6.6121\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +15.023612400469 eV  lamdba = +82.54 nm <FT> = +21.7553 <K_d> = -6.7317\r\n",
+      "T00 ERR ...   T =   55 Omega = +15.023612400472 eV  lamdba = +82.54 nm <FT> = +21.7553 <K_d> = -6.7317\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 67.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   56 Omega = +15.096982424194 eV  lamdba = +82.14 nm <FT> = +21.5109 <K_d> = -6.4140\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 90.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   57 Omega = +15.281667023801 eV  lamdba = +81.14 nm <FT> = +21.2658 <K_d> = -5.9842\r\n",
+      "T00 ERR ...   T =   57 Omega = +15.281667023802 eV  lamdba = +81.14 nm <FT> = +21.2658 <K_d> = -5.9842\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   58 Omega = +15.418273188636 eV  lamdba = +80.42 nm <FT> = +21.6049 <K_d> = -6.1867\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 72.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   59 Omega = +15.445957717728 eV  lamdba = +80.28 nm <FT> = +22.0825 <K_d> = -6.6365\r\n",
+      "T00 ERR ...   T =   59 Omega = +15.445957717726 eV  lamdba = +80.28 nm <FT> = +22.0825 <K_d> = -6.6365\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 54.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   60 Omega = +15.702647139990 eV  lamdba = +78.97 nm <FT> = +21.2964 <K_d> = -5.5938\r\n",
+      "T00 ERR ...   T =   60 Omega = +15.702647139989 eV  lamdba = +78.97 nm <FT> = +21.2964 <K_d> = -5.5938\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 76.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   61 Omega = +15.755970297526 eV  lamdba = +78.70 nm <FT> = +21.8586 <K_d> = -6.1026\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   62 Omega = +15.794237212929 eV  lamdba = +78.51 nm <FT> = +22.3890 <K_d> = -6.5948\r\n",
+      "T00 ERR ...   T =   62 Omega = +15.794237212930 eV  lamdba = +78.51 nm <FT> = +22.3890 <K_d> = -6.5948\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   63 Omega = +15.887784443830 eV  lamdba = +78.05 nm <FT> = +21.9590 <K_d> = -6.0713\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 53.9%\r\n",
@@ -2992,11 +2992,11 @@
       "T00 ERR ...   T =   64 Omega = +15.927972286889 eV  lamdba = +77.85 nm <FT> = +22.8412 <K_d> = -6.9133\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 84.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   65 Omega = +16.046005198006 eV  lamdba = +77.28 nm <FT> = +22.2909 <K_d> = -6.2448\r\n",
+      "T00 ERR ...   T =   65 Omega = +16.046005198007 eV  lamdba = +77.28 nm <FT> = +22.2909 <K_d> = -6.2448\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   66 Omega = +16.242258888105 eV  lamdba = +76.34 nm <FT> = +22.9788 <K_d> = -6.7366\r\n",
+      "T00 ERR ...   T =   66 Omega = +16.242258888107 eV  lamdba = +76.34 nm <FT> = +22.9788 <K_d> = -6.7366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   67 Omega = +16.320942318623 eV  lamdba = +75.98 nm <FT> = +23.0225 <K_d> = -6.7016\r\n",
+      "T00 ERR ...   T =   67 Omega = +16.320942318621 eV  lamdba = +75.98 nm <FT> = +23.0225 <K_d> = -6.7016\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   68 Omega = +16.463292257125 eV  lamdba = +75.32 nm <FT> = +22.6421 <K_d> = -6.1788\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 55.2%\r\n",
@@ -3004,7 +3004,7 @@
       "T00 ERR ...   T =   69 Omega = +16.574264452737 eV  lamdba = +74.81 nm <FT> = +24.0419 <K_d> = -7.4677\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 80.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   70 Omega = +16.598967393837 eV  lamdba = +74.70 nm <FT> = +23.0431 <K_d> = -6.4442\r\n",
+      "T00 ERR ...   T =   70 Omega = +16.598967393834 eV  lamdba = +74.70 nm <FT> = +23.0431 <K_d> = -6.4442\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   71 Omega = +16.714574093453 eV  lamdba = +74.19 nm <FT> = +22.3848 <K_d> = -5.6702\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 61.3%\r\n",
@@ -3024,7 +3024,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   77 Omega = +17.457811589558 eV  lamdba = +71.03 nm <FT> = +23.9638 <K_d> = -6.5059\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   78 Omega = +17.605477532238 eV  lamdba = +70.43 nm <FT> = +24.6710 <K_d> = -7.0655\r\n",
+      "T00 ERR ...   T =   78 Omega = +17.605477532239 eV  lamdba = +70.43 nm <FT> = +24.6710 <K_d> = -7.0655\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   79 Omega = +17.775680793352 eV  lamdba = +69.76 nm <FT> = +24.6533 <K_d> = -6.8776\r\n",
       "T00 ERR ...    \r\n",
@@ -3059,7 +3059,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   92 Omega = +19.120040627454 eV  lamdba = +64.85 nm <FT> = +25.4977 <K_d> = -6.3777\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   93 Omega = +19.322600842757 eV  lamdba = +64.17 nm <FT> = +25.9881 <K_d> = -6.6655\r\n",
+      "T00 ERR ...   T =   93 Omega = +19.322600842756 eV  lamdba = +64.17 nm <FT> = +25.9881 <K_d> = -6.6655\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 68.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   94 Omega = +19.442816922448 eV  lamdba = +63.78 nm <FT> = +25.7062 <K_d> = -6.2633\r\n",
@@ -3079,60 +3079,60 @@
       "T00 ERR ...   T =  100 Omega = +20.092955330632 eV  lamdba = +61.71 nm <FT> = +27.0528 <K_d> = -6.9599\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 85.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3    0          200 \t 2.29e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:4    1          310 \t 1.38e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:5    2          420 \t 8.44e-04 \t 47.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6- Davidson ran for 3.553879869secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:59:10    0          200 \t 2.29e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:10    1          310 \t 1.38e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:11    2          420 \t 8.44e-04 \t 47.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13- Davidson ran for 3.919228304secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.277221403723 eV  lamdba = +197.54 nm <FT> = +12.4903 <K_x> = +0.6283 <K_d> = -6.8413\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7165 dy = +0.1500 dz = -0.3083 |d|^2 = +0.6309 f = +0.0970\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7165 dy = -0.1500 dz = +0.3083 |d|^2 = +0.6309 f = +0.0970\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 86.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +6.462618815466 eV  lamdba = +191.87 nm <FT> = +12.6537 <K_x> = +1.1601 <K_d> = -7.3512\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0107 dy = +0.7136 dz = +0.3760 |d|^2 = +0.6507 f = +0.1030\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0107 dy = -0.7136 dz = -0.3760 |d|^2 = +0.6507 f = +0.1030\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +7.602964057433 eV  lamdba = +163.09 nm <FT> = +13.7960 <K_x> = +0.3267 <K_d> = -6.5198\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
+      "T00 ERR ...   S =    3 Omega = +7.602964057431 eV  lamdba = +163.09 nm <FT> = +13.7960 <K_x> = +0.3267 <K_d> = -6.5198\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 66.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +7.686029367839 eV  lamdba = +161.33 nm <FT> = +14.0718 <K_x> = +0.3739 <K_d> = -6.7596\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...   S =    4 Omega = +7.686029367836 eV  lamdba = +161.33 nm <FT> = +14.0718 <K_x> = +0.3739 <K_d> = -6.7596\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0033 dy = +0.0172 dz = +0.0104 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 67.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +8.213989300135 eV  lamdba = +150.96 nm <FT> = +14.5502 <K_x> = +0.5077 <K_d> = -6.8440\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1022 dy = +0.1049 dz = -0.1982 |d|^2 = +0.0607 f = +0.0122\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 95.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +8.428089555983 eV  lamdba = +147.13 nm <FT> = +14.6174 <K_x> = +1.0261 <K_d> = -7.2154\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0736 dy = -0.2474 dz = +0.4487 |d|^2 = +1.4152 f = +0.2922\r\n",
+      "T00 ERR ...   S =    6 Omega = +8.428089555984 eV  lamdba = +147.13 nm <FT> = +14.6174 <K_x> = +1.0261 <K_d> = -7.2154\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0736 dy = +0.2474 dz = -0.4487 |d|^2 = +1.4152 f = +0.2922\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 53.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +8.639968781550 eV  lamdba = +143.52 nm <FT> = +14.6430 <K_x> = +0.8884 <K_d> = -6.8914\r\n",
+      "T00 ERR ...   S =    7 Omega = +8.639968781552 eV  lamdba = +143.52 nm <FT> = +14.6430 <K_x> = +0.8884 <K_d> = -6.8914\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0075 dy = -0.5999 dz = -0.3213 |d|^2 = +0.4632 f = +0.0980\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 63.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +8.950120029683 eV  lamdba = +138.55 nm <FT> = +14.9652 <K_x> = +0.3384 <K_d> = -6.3535\r\n",
+      "T00 ERR ...   S =    8 Omega = +8.950120029684 eV  lamdba = +138.55 nm <FT> = +14.9652 <K_x> = +0.3384 <K_d> = -6.3535\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 72.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +9.225926971429 eV  lamdba = +134.40 nm <FT> = +15.3544 <K_x> = +0.1231 <K_d> = -6.2517\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0028 dy = +0.0030 dz = +0.0033 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0028 dy = -0.0030 dz = -0.0033 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 67.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +9.438749684363 eV  lamdba = +131.37 nm <FT> = +15.1603 <K_x> = +0.1727 <K_d> = -5.8942\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0553 dy = +0.0532 dz = -0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 85.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.562906736020 eV  lamdba = +129.67 nm <FT> = +16.1006 <K_x> = +0.2927 <K_d> = -6.8303\r\n",
@@ -3140,7 +3140,7 @@
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   12 Omega = +9.650345598570 eV  lamdba = +128.49 nm <FT> = +16.1784 <K_x> = +0.4040 <K_d> = -6.9321\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0056 dy = +0.0017 dz = -0.0195 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0056 dy = -0.0017 dz = +0.0195 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 65.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.808473575547 eV  lamdba = +126.42 nm <FT> = +15.7917 <K_x> = +0.4796 <K_d> = -6.4629\r\n",
@@ -3148,14 +3148,14 @@
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 88.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   14 Omega = +10.164272538702 eV  lamdba = +122.00 nm <FT> = +16.4605 <K_x> = +1.1615 <K_d> = -7.4578\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4310 dy = +0.0921 dz = -0.1782 |d|^2 = +0.2259 f = +0.0563\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4310 dy = -0.0921 dz = +0.1782 |d|^2 = +0.2259 f = +0.0563\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 87.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   15 Omega = +10.306594247821 eV  lamdba = +120.31 nm <FT> = +16.9202 <K_x> = +0.3493 <K_d> = -6.9629\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0112 dy = -0.0125 dz = -0.0014 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 84.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   16 Omega = +10.516335512753 eV  lamdba = +117.91 nm <FT> = +16.6203 <K_x> = +0.1302 <K_d> = -6.2341\r\n",
+      "T00 ERR ...   S =   16 Omega = +10.516335512755 eV  lamdba = +117.91 nm <FT> = +16.6203 <K_x> = +0.1302 <K_d> = -6.2341\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0026 dy = +0.0420 dz = +0.0186 |d|^2 = +0.0021 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 57.5%\r\n",
       "T00 ERR ... \r\n",
@@ -3163,80 +3163,80 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0147 dz = +0.0050 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 90.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   18 Omega = +10.952134699057 eV  lamdba = +113.22 nm <FT> = +17.1530 <K_x> = +1.1853 <K_d> = -7.3861\r\n",
+      "T00 ERR ...   S =   18 Omega = +10.952134699055 eV  lamdba = +113.22 nm <FT> = +17.1530 <K_x> = +1.1853 <K_d> = -7.3861\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.8963 dz = -0.4817 |d|^2 = +1.0355 f = +0.2778\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   19 Omega = +11.108263548523 eV  lamdba = +111.63 nm <FT> = +16.5456 <K_x> = +0.0517 <K_d> = -5.4890\r\n",
+      "T00 ERR ...   S =   19 Omega = +11.108263548522 eV  lamdba = +111.63 nm <FT> = +16.5456 <K_x> = +0.0517 <K_d> = -5.4890\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 95.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   20 Omega = +11.322889663395 eV  lamdba = +109.51 nm <FT> = +17.1874 <K_x> = +0.2003 <K_d> = -6.0648\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0267 dy = +0.0277 dz = -0.0649 |d|^2 = +0.0057 f = +0.0016\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0267 dy = -0.0277 dz = +0.0649 |d|^2 = +0.0057 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 78.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   21 Omega = +11.394506015159 eV  lamdba = +108.82 nm <FT> = +18.2516 <K_x> = +0.4272 <K_d> = -7.2843\r\n",
+      "T00 ERR ...   S =   21 Omega = +11.394506015161 eV  lamdba = +108.82 nm <FT> = +18.2516 <K_x> = +0.4272 <K_d> = -7.2843\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   22 Omega = +11.607925466269 eV  lamdba = +106.82 nm <FT> = +17.3130 <K_x> = +0.3574 <K_d> = -6.0625\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0144 dy = +0.0185 dz = -0.0251 |d|^2 = +0.0012 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+7    : 79.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   23 Omega = +11.662795963859 eV  lamdba = +106.32 nm <FT> = +17.9567 <K_x> = +0.3447 <K_d> = -6.6385\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0123 dy = +0.0113 dz = +0.0176 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...   S =   23 Omega = +11.662795963857 eV  lamdba = +106.32 nm <FT> = +17.9567 <K_x> = +0.3447 <K_d> = -6.6385\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0123 dy = -0.0113 dz = -0.0176 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 62.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   24 Omega = +11.756860002566 eV  lamdba = +105.47 nm <FT> = +18.1405 <K_x> = +0.4432 <K_d> = -6.8268\r\n",
+      "T00 ERR ...   S =   24 Omega = +11.756860002568 eV  lamdba = +105.47 nm <FT> = +18.1405 <K_x> = +0.4432 <K_d> = -6.8268\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0834 dy = +0.0943 dz = -0.1890 |d|^2 = +0.0515 f = +0.0148\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   25 Omega = +11.901558729543 eV  lamdba = +104.19 nm <FT> = +17.3294 <K_x> = +0.2544 <K_d> = -5.6823\r\n",
+      "T00 ERR ...   S =   25 Omega = +11.901558729542 eV  lamdba = +104.19 nm <FT> = +17.3294 <K_x> = +0.2544 <K_d> = -5.6823\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 79.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   26 Omega = +12.037040775789 eV  lamdba = +103.02 nm <FT> = +18.0261 <K_x> = +0.4450 <K_d> = -6.4341\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0131 dy = -0.0147 dz = +0.0028 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 53.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   27 Omega = +12.112288296278 eV  lamdba = +102.38 nm <FT> = +18.4099 <K_x> = +0.7554 <K_d> = -7.0530\r\n",
+      "T00 ERR ...   S =   27 Omega = +12.112288296279 eV  lamdba = +102.38 nm <FT> = +18.4099 <K_x> = +0.7554 <K_d> = -7.0530\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = +0.1628 dz = +0.0990 |d|^2 = +0.0363 f = +0.0108\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   28 Omega = +12.150320215136 eV  lamdba = +102.05 nm <FT> = +17.6356 <K_x> = +0.1925 <K_d> = -5.6778\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0618 dy = +0.0845 dz = -0.1210 |d|^2 = +0.0256 f = +0.0076\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0618 dy = -0.0845 dz = +0.1210 |d|^2 = +0.0256 f = +0.0076\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 90.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   29 Omega = +12.369737882801 eV  lamdba = +100.24 nm <FT> = +18.4381 <K_x> = +0.3373 <K_d> = -6.4057\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0168 dy = -0.1299 dz = -0.0784 |d|^2 = +0.0233 f = +0.0071\r\n",
+      "T00 ERR ...   S =   29 Omega = +12.369737882799 eV  lamdba = +100.24 nm <FT> = +18.4381 <K_x> = +0.3373 <K_d> = -6.4057\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0168 dy = +0.1299 dz = +0.0784 |d|^2 = +0.0233 f = +0.0071\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   30 Omega = +12.443950433077 eV  lamdba = +99.65 nm <FT> = +18.1232 <K_x> = +0.3008 <K_d> = -5.9801\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2044 dy = -0.0526 dz = +0.0840 |d|^2 = +0.0516 f = +0.0157\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2044 dy = +0.0526 dz = -0.0840 |d|^2 = +0.0516 f = +0.0157\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   31 Omega = +12.548577041961 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -6.7816\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0165 dy = +0.0300 dz = -0.0644 |d|^2 = +0.0053 f = +0.0016\r\n",
+      "T00 ERR ...   S =   31 Omega = +12.548577041963 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -6.7816\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0165 dy = -0.0300 dz = +0.0644 |d|^2 = +0.0053 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 60.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   32 Omega = +12.976553297250 eV  lamdba = +95.56 nm <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -6.5344\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
+      "T00 ERR ...   S =   32 Omega = +12.976553297249 eV  lamdba = +95.56 nm <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -6.5344\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   33 Omega = +13.206284012300 eV  lamdba = +93.89 nm <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -6.7836\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0327 dy = -0.2502 dz = +0.4241 |d|^2 = +1.3090 f = +0.4235\r\n",
+      "T00 ERR ...   S =   33 Omega = +13.206284012298 eV  lamdba = +93.89 nm <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -6.7836\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   34 Omega = +13.275217384894 eV  lamdba = +93.41 nm <FT> = +19.3090 <K_x> = +0.3481 <K_d> = -6.3819\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0382 dy = +0.0228 dz = -0.0967 |d|^2 = +0.0113 f = +0.0037\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 54.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   35 Omega = +13.560399064693 eV  lamdba = +91.44 nm <FT> = +19.5229 <K_x> = +0.1776 <K_d> = -6.1401\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0087 dy = +0.0341 dz = -0.1210 |d|^2 = +0.0159 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 58.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   36 Omega = +13.599049754538 eV  lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -6.5395\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0070 dy = +0.0147 dz = +0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.599049754539 eV  lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -6.5395\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 97.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   37 Omega = +13.606935903296 eV  lamdba = +91.13 nm <FT> = +19.3205 <K_x> = +0.4711 <K_d> = -6.1847\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0825 dy = -0.2668 dz = -0.0796 |d|^2 = +0.0843 f = +0.0281\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   38 Omega = +13.693115965999 eV  lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -6.3413\r\n",
+      "T00 ERR ...   S =   38 Omega = +13.693115966000 eV  lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -6.3413\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
@@ -3244,22 +3244,22 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0132 dy = -0.0935 dz = +0.2304 |d|^2 = +0.0620 f = +0.0208\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   40 Omega = +13.887476927376 eV  lamdba = +89.29 nm <FT> = +19.3568 <K_x> = +0.2959 <K_d> = -5.7653\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0103 dy = +0.2710 dz = +0.1354 |d|^2 = +0.0919 f = +0.0313\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0103 dy = -0.2710 dz = -0.1354 |d|^2 = +0.0919 f = +0.0313\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   41 Omega = +13.959330130470 eV  lamdba = +88.83 nm <FT> = +19.8859 <K_x> = +0.2090 <K_d> = -6.1355\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   42 Omega = +14.137623956323 eV  lamdba = +87.71 nm <FT> = +20.0551 <K_x> = +0.5871 <K_d> = -6.5045\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0766 dy = -0.2209 dz = +0.4702 |d|^2 = +1.4289 f = +0.4949\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0766 dy = +0.2209 dz = -0.4702 |d|^2 = +1.4289 f = +0.4949\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 65.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   43 Omega = +14.263535336240 eV  lamdba = +86.93 nm <FT> = +20.1826 <K_x> = +0.7262 <K_d> = -6.6452\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0600 dy = +0.7692 dz = +0.4404 |d|^2 = +0.7892 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 62.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   44 Omega = +14.426650670780 eV  lamdba = +85.95 nm <FT> = +20.4878 <K_x> = +0.9303 <K_d> = -6.9914\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0423 dy = -1.3762 dz = -0.7543 |d|^2 = +2.4649 f = +0.8712\r\n",
+      "T00 ERR ...   S =   44 Omega = +14.426650670781 eV  lamdba = +85.95 nm <FT> = +20.4878 <K_x> = +0.9303 <K_d> = -6.9914\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0423 dy = +1.3762 dz = +0.7543 |d|^2 = +2.4649 f = +0.8712\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   45 Omega = +14.592853690428 eV  lamdba = +84.97 nm <FT> = +20.8169 <K_x> = +0.3343 <K_d> = -6.5583\r\n",
@@ -3275,15 +3275,15 @@
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 54.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   48 Omega = +14.882187874599 eV  lamdba = +83.32 nm <FT> = +20.2671 <K_x> = +0.3229 <K_d> = -5.7077\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5647 dy = -0.0351 dz = +0.2955 |d|^2 = +0.4074 f = +0.1486\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5647 dy = +0.0351 dz = -0.2955 |d|^2 = +0.4074 f = +0.1486\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+7    : 84.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   49 Omega = +14.928613007807 eV  lamdba = +83.06 nm <FT> = +20.9576 <K_x> = +0.4786 <K_d> = -6.5076\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1771 dy = -0.1686 dz = +0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 53.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   50 Omega = +14.973168211413 eV  lamdba = +82.81 nm <FT> = +20.5399 <K_x> = +0.1903 <K_d> = -5.7571\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0835 dy = +0.0422 dz = -0.1304 |d|^2 = +0.0258 f = +0.0094\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0835 dy = -0.0422 dz = +0.1304 |d|^2 = +0.0258 f = +0.0094\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 84.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   51 Omega = +15.305042766791 eV  lamdba = +81.02 nm <FT> = +20.8843 <K_x> = +0.4161 <K_d> = -5.9954\r\n",
@@ -3292,7 +3292,7 @@
       "T00 ERR ...   S =   52 Omega = +15.316311114507 eV  lamdba = +80.96 nm <FT> = +20.9096 <K_x> = +0.3832 <K_d> = -5.9764\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4515 dy = -0.0009 dz = +0.2445 |d|^2 = +0.2637 f = +0.0989\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   53 Omega = +15.407588894006 eV  lamdba = +80.48 nm <FT> = +21.8081 <K_x> = +0.3376 <K_d> = -6.7381\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.407588894008 eV  lamdba = +80.48 nm <FT> = +21.8081 <K_x> = +0.3376 <K_d> = -6.7381\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0135 dy = +0.0022 dz = -0.0533 |d|^2 = +0.0030 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 64.0%\r\n",
       "T00 ERR ... \r\n",
@@ -3312,56 +3312,56 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1622 dy = +0.0049 dz = -0.0348 |d|^2 = +0.0275 f = +0.0107\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   58 Omega = +15.928636719951 eV  lamdba = +77.85 nm <FT> = +21.6431 <K_x> = +0.6451 <K_d> = -6.3596\r\n",
+      "T00 ERR ...   S =   58 Omega = +15.928636719952 eV  lamdba = +77.85 nm <FT> = +21.6431 <K_x> = +0.6451 <K_d> = -6.3596\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5481 dy = +0.1608 dz = -0.2226 |d|^2 = +0.3758 f = +0.1467\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   59 Omega = +16.161317413483 eV  lamdba = +76.73 nm <FT> = +21.6726 <K_x> = +0.3120 <K_d> = -5.8233\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0397 dy = -0.2694 dz = +0.0638 |d|^2 = +0.0782 f = +0.0310\r\n",
+      "T00 ERR ...   S =   59 Omega = +16.161317413482 eV  lamdba = +76.73 nm <FT> = +21.6726 <K_x> = +0.3120 <K_d> = -5.8233\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0397 dy = +0.2694 dz = -0.0638 |d|^2 = +0.0782 f = +0.0310\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 59.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   60 Omega = +16.165981716059 eV  lamdba = +76.70 nm <FT> = +21.8232 <K_x> = +0.4076 <K_d> = -6.0649\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0868 dy = -0.2849 dz = -0.2737 |d|^2 = +0.1636 f = +0.0648\r\n",
+      "T00 ERR ...   S =   60 Omega = +16.165981716058 eV  lamdba = +76.70 nm <FT> = +21.8232 <K_x> = +0.4076 <K_d> = -6.0649\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   61 Omega = +16.257142990328 eV  lamdba = +76.27 nm <FT> = +22.1329 <K_x> = +0.9278 <K_d> = -6.8036\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2305 dy = +0.2933 dz = +0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   62 Omega = +16.284808123869 eV  lamdba = +76.14 nm <FT> = +21.9693 <K_x> = +0.4125 <K_d> = -6.0970\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0901 dy = -0.3885 dz = -0.2262 |d|^2 = +0.2102 f = +0.0839\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 73.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   63 Omega = +16.390720476120 eV  lamdba = +75.65 nm <FT> = +21.9678 <K_x> = +0.4380 <K_d> = -6.0151\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1649 dy = -0.5202 dz = -0.3658 |d|^2 = +0.4316 f = +0.1733\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 56.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   64 Omega = +16.713529772272 eV  lamdba = +74.19 nm <FT> = +22.9392 <K_x> = +0.4020 <K_d> = -6.6276\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0097 dy = +0.0070 dz = -0.0200 |d|^2 = +0.0005 f = +0.0002\r\n",
+      "T00 ERR ...   S =   64 Omega = +16.713529772274 eV  lamdba = +74.19 nm <FT> = +22.9392 <K_x> = +0.4020 <K_d> = -6.6276\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0097 dy = -0.0070 dz = +0.0200 |d|^2 = +0.0005 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 59.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   65 Omega = +16.904014962336 eV  lamdba = +73.36 nm <FT> = +22.4277 <K_x> = +0.3124 <K_d> = -5.8361\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8046 dy = +0.1723 dz = -0.3501 |d|^2 = +0.7997 f = +0.3312\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8046 dy = -0.1723 dz = +0.3501 |d|^2 = +0.7997 f = +0.3312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 66.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   66 Omega = +16.988094288097 eV  lamdba = +72.99 nm <FT> = +22.8123 <K_x> = +0.4507 <K_d> = -6.2749\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4239 dy = -0.1363 dz = +0.1748 |d|^2 = +0.2288 f = +0.0952\r\n",
+      "T00 ERR ...   S =   66 Omega = +16.988094288096 eV  lamdba = +72.99 nm <FT> = +22.8123 <K_x> = +0.4507 <K_d> = -6.2749\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4239 dy = +0.1363 dz = -0.1748 |d|^2 = +0.2288 f = +0.0952\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   67 Omega = +17.034095975148 eV  lamdba = +72.80 nm <FT> = +22.8272 <K_x> = +0.3359 <K_d> = -6.1290\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0240 dy = +0.0090 dz = +0.0001 |d|^2 = +0.0007 f = +0.0003\r\n",
+      "T00 ERR ...   S =   67 Omega = +17.034095975147 eV  lamdba = +72.80 nm <FT> = +22.8272 <K_x> = +0.3359 <K_d> = -6.1290\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   68 Omega = +17.214715383252 eV  lamdba = +72.03 nm <FT> = +22.9047 <K_x> = +0.4888 <K_d> = -6.1788\r\n",
+      "T00 ERR ...   S =   68 Omega = +17.214715383251 eV  lamdba = +72.03 nm <FT> = +22.9047 <K_x> = +0.4888 <K_d> = -6.1788\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1186 dy = -0.0235 dz = -0.0735 |d|^2 = +0.0200 f = +0.0084\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   69 Omega = +17.292747174786 eV  lamdba = +71.71 nm <FT> = +23.5705 <K_x> = +0.2318 <K_d> = -6.5095\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0638 dy = +0.0274 dz = -0.0478 |d|^2 = +0.0071 f = +0.0030\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0638 dy = -0.0274 dz = +0.0478 |d|^2 = +0.0071 f = +0.0030\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 93.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   70 Omega = +17.298616204967 eV  lamdba = +71.68 nm <FT> = +23.2613 <K_x> = +0.9645 <K_d> = -6.9272\r\n",
+      "T00 ERR ...   S =   70 Omega = +17.298616204969 eV  lamdba = +71.68 nm <FT> = +23.2613 <K_x> = +0.9645 <K_d> = -6.9272\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   71 Omega = +17.448991088648 eV  lamdba = +71.06 nm <FT> = +23.2748 <K_x> = +0.3041 <K_d> = -6.1299\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2163 dy = -0.0414 dz = +0.1116 |d|^2 = +0.0609 f = +0.0261\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   72 Omega = +17.520647809134 eV  lamdba = +70.77 nm <FT> = +23.0099 <K_x> = +0.5430 <K_d> = -6.0323\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8686 dy = -0.2297 dz = +0.3618 |d|^2 = +0.9382 f = +0.4027\r\n",
+      "T00 ERR ...   S =   72 Omega = +17.520647809133 eV  lamdba = +70.77 nm <FT> = +23.0099 <K_x> = +0.5430 <K_d> = -6.0323\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   73 Omega = +17.715314073744 eV  lamdba = +70.00 nm <FT> = +23.9460 <K_x> = +0.5084 <K_d> = -6.7390\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2562 dy = -0.2285 dz = +0.4571 |d|^2 = +0.3268 f = +0.1418\r\n",
@@ -3381,27 +3381,27 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1445 dy = -0.0036 dz = +0.1074 |d|^2 = +0.0324 f = +0.0146\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   78 Omega = +18.362325034039 eV  lamdba = +67.53 nm <FT> = +24.4927 <K_x> = +0.1908 <K_d> = -6.3211\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1537 dy = -0.1104 dz = +0.2310 |d|^2 = +0.0892 f = +0.0401\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1537 dy = +0.1104 dz = -0.2310 |d|^2 = +0.0892 f = +0.0401\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 76.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   79 Omega = +18.550409183279 eV  lamdba = +66.84 nm <FT> = +24.2870 <K_x> = +0.6684 <K_d> = -6.4050\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0905 dz = -0.0626 |d|^2 = +0.0121 f = +0.0055\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0027 dy = +0.0905 dz = +0.0626 |d|^2 = +0.0121 f = +0.0055\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   80 Omega = +18.569586899643 eV  lamdba = +66.78 nm <FT> = +24.3662 <K_x> = +0.3965 <K_d> = -6.1930\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0332 dy = +0.0930 dz = +0.0308 |d|^2 = +0.0107 f = +0.0049\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 64.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   81 Omega = +18.612252891395 eV  lamdba = +66.62 nm <FT> = +24.9586 <K_x> = +0.2384 <K_d> = -6.5847\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...   S =   81 Omega = +18.612252891394 eV  lamdba = +66.62 nm <FT> = +24.9586 <K_x> = +0.2384 <K_d> = -6.5847\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   82 Omega = +18.645266375804 eV  lamdba = +66.50 nm <FT> = +24.2065 <K_x> = +0.3843 <K_d> = -5.9456\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0233 dy = -0.1204 dz = -0.0524 |d|^2 = +0.0178 f = +0.0081\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 64.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   83 Omega = +18.951259034698 eV  lamdba = +65.43 nm <FT> = +24.8950 <K_x> = +0.3852 <K_d> = -6.3290\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0364 dy = -0.4663 dz = -0.2319 |d|^2 = +0.2726 f = +0.1266\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   84 Omega = +19.045930752231 eV  lamdba = +65.11 nm <FT> = +24.8021 <K_x> = +0.5401 <K_d> = -6.2964\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938\r\n",
@@ -3411,29 +3411,29 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 65.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   86 Omega = +19.319493090348 eV  lamdba = +64.18 nm <FT> = +25.6091 <K_x> = +0.7397 <K_d> = -7.0293\r\n",
+      "T00 ERR ...   S =   86 Omega = +19.319493090347 eV  lamdba = +64.18 nm <FT> = +25.6091 <K_x> = +0.7397 <K_d> = -7.0293\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0489 dy = +0.0392 dz = -0.0885 |d|^2 = +0.0118 f = +0.0056\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 96.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   87 Omega = +19.374810351152 eV  lamdba = +64.00 nm <FT> = +25.4658 <K_x> = +1.0361 <K_d> = -7.1272\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0064 dz = +0.0041 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0064 dz = -0.0041 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 95.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   88 Omega = +19.410446281933 eV  lamdba = +63.88 nm <FT> = +25.0195 <K_x> = +0.5873 <K_d> = -6.1964\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081\r\n",
+      "T00 ERR ...   S =   88 Omega = +19.410446281934 eV  lamdba = +63.88 nm <FT> = +25.0195 <K_x> = +0.5873 <K_d> = -6.1964\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = -0.4296 dz = -0.2052 |d|^2 = +0.2272 f = +0.1081\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   89 Omega = +19.519116513731 eV  lamdba = +63.53 nm <FT> = +25.1591 <K_x> = +0.4968 <K_d> = -6.1367\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0196 dy = -0.4357 dz = -0.2428 |d|^2 = +0.2491 f = +0.1191\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 89.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.715914892808 eV  lamdba = +62.89 nm <FT> = +25.7890 <K_x> = +0.2633 <K_d> = -6.3365\r\n",
+      "T00 ERR ...   S =   90 Omega = +19.715914892807 eV  lamdba = +62.89 nm <FT> = +25.7890 <K_x> = +0.2633 <K_d> = -6.3365\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   91 Omega = +19.812982932673 eV  lamdba = +62.59 nm <FT> = +25.6717 <K_x> = +0.5817 <K_d> = -6.4404\r\n",
+      "T00 ERR ...   S =   91 Omega = +19.812982932674 eV  lamdba = +62.59 nm <FT> = +25.6717 <K_x> = +0.5817 <K_d> = -6.4404\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   92 Omega = +19.937306936555 eV  lamdba = +62.19 nm <FT> = +25.9168 <K_x> = +0.1874 <K_d> = -6.1669\r\n",
+      "T00 ERR ...   S =   92 Omega = +19.937306936556 eV  lamdba = +62.19 nm <FT> = +25.9168 <K_x> = +0.1874 <K_d> = -6.1669\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0617 dy = +0.1065 dz = -0.0042 |d|^2 = +0.0152 f = +0.0074\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 81.9%\r\n",
       "T00 ERR ... \r\n",
@@ -3442,35 +3442,35 @@
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 86.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   94 Omega = +20.070715566548 eV  lamdba = +61.78 nm <FT> = +25.6566 <K_x> = +0.1807 <K_d> = -5.7666\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   95 Omega = +20.134450706713 eV  lamdba = +61.59 nm <FT> = +25.8790 <K_x> = +0.4517 <K_d> = -6.1962\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0129 dy = +0.3427 dz = +0.1842 |d|^2 = +0.1515 f = +0.0747\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0129 dy = -0.3427 dz = -0.1842 |d|^2 = +0.1515 f = +0.0747\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   96 Omega = +20.218039740144 eV  lamdba = +61.33 nm <FT> = +26.0618 <K_x> = +0.5037 <K_d> = -6.3475\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1080 dy = +0.0372 dz = -0.0381 |d|^2 = +0.0145 f = +0.0072\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   97 Omega = +20.515749852789 eV  lamdba = +60.44 nm <FT> = +26.8380 <K_x> = +0.3199 <K_d> = -6.6422\r\n",
+      "T00 ERR ...   S =   97 Omega = +20.515749852788 eV  lamdba = +60.44 nm <FT> = +26.8380 <K_x> = +0.3199 <K_d> = -6.6422\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1120 dy = -0.1115 dz = +0.2191 |d|^2 = +0.0730 f = +0.0367\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   98 Omega = +20.551625149066 eV  lamdba = +60.34 nm <FT> = +26.5521 <K_x> = +0.6403 <K_d> = -6.6408\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1019 dy = -0.2932 dz = -0.1384 |d|^2 = +0.1155 f = +0.0582\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 53.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   99 Omega = +20.588338335085 eV  lamdba = +60.23 nm <FT> = +26.2491 <K_x> = +0.6873 <K_d> = -6.3481\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0060 dy = +0.6637 dz = +0.3664 |d|^2 = +0.5748 f = +0.2899\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =  100 Omega = +20.614077112945 eV  lamdba = +60.15 nm <FT> = +26.5955 <K_x> = +0.2332 <K_d> = -6.2146\r\n",
+      "T00 ERR ...   S =  100 Omega = +20.614077112944 eV  lamdba = +60.15 nm <FT> = +26.5955 <K_x> = +0.2332 <K_d> = -6.2146\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0051 dy = -0.1405 dz = -0.1277 |d|^2 = +0.0361 f = +0.0182\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 59.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:58:7 BSE calculation took 7.037758454 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:7 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 BSE calculation took 7.415812017 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:58:7 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:58:7 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -3499,10 +3499,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:07.281518Z",
-     "iopub.status.busy": "2024-02-01T04:58:07.281304Z",
-     "iopub.status.idle": "2024-02-01T04:58:07.359695Z",
-     "shell.execute_reply": "2024-02-01T04:58:07.359219Z"
+     "iopub.execute_input": "2024-02-01T10:59:14.237420Z",
+     "iopub.status.busy": "2024-02-01T10:59:14.237209Z",
+     "iopub.status.idle": "2024-02-01T10:59:14.316465Z",
+     "shell.execute_reply": "2024-02-01T10:59:14.315975Z"
     }
    },
    "outputs": [],
@@ -3549,10 +3549,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:07.362413Z",
-     "iopub.status.busy": "2024-02-01T04:58:07.362122Z",
-     "iopub.status.idle": "2024-02-01T04:58:07.711178Z",
-     "shell.execute_reply": "2024-02-01T04:58:07.710540Z"
+     "iopub.execute_input": "2024-02-01T10:59:14.319636Z",
+     "iopub.status.busy": "2024-02-01T10:59:14.319257Z",
+     "iopub.status.idle": "2024-02-01T10:59:14.669723Z",
+     "shell.execute_reply": "2024-02-01T10:59:14.669170Z"
     }
    },
    "outputs": [],
@@ -3570,10 +3570,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:07.714275Z",
-     "iopub.status.busy": "2024-02-01T04:58:07.713986Z",
-     "iopub.status.idle": "2024-02-01T04:58:07.892965Z",
-     "shell.execute_reply": "2024-02-01T04:58:07.892238Z"
+     "iopub.execute_input": "2024-02-01T10:59:14.672552Z",
+     "iopub.status.busy": "2024-02-01T10:59:14.672269Z",
+     "iopub.status.idle": "2024-02-01T10:59:14.852081Z",
+     "shell.execute_reply": "2024-02-01T10:59:14.851365Z"
     }
    },
    "outputs": [
diff --git a/.doctrees/nbsphinx/xtp-tutorials/geometry_optimization.ipynb b/.doctrees/nbsphinx/xtp-tutorials/geometry_optimization.ipynb
index d3a2664fc..f8e99a428 100644
--- a/.doctrees/nbsphinx/xtp-tutorials/geometry_optimization.ipynb
+++ b/.doctrees/nbsphinx/xtp-tutorials/geometry_optimization.ipynb
@@ -16,10 +16,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:09.935774Z",
-     "iopub.status.busy": "2024-02-01T04:58:09.935269Z",
-     "iopub.status.idle": "2024-02-01T04:58:10.479338Z",
-     "shell.execute_reply": "2024-02-01T04:58:10.478784Z"
+     "iopub.execute_input": "2024-02-01T10:59:16.896726Z",
+     "iopub.status.busy": "2024-02-01T10:59:16.896288Z",
+     "iopub.status.idle": "2024-02-01T10:59:17.444611Z",
+     "shell.execute_reply": "2024-02-01T10:59:17.444059Z"
     }
    },
    "outputs": [],
@@ -44,10 +44,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:10.482495Z",
-     "iopub.status.busy": "2024-02-01T04:58:10.482033Z",
-     "iopub.status.idle": "2024-02-01T04:58:10.495524Z",
-     "shell.execute_reply": "2024-02-01T04:58:10.494983Z"
+     "iopub.execute_input": "2024-02-01T10:59:17.447822Z",
+     "iopub.status.busy": "2024-02-01T10:59:17.447326Z",
+     "iopub.status.idle": "2024-02-01T10:59:17.460873Z",
+     "shell.execute_reply": "2024-02-01T10:59:17.460426Z"
     }
    },
    "outputs": [],
@@ -76,10 +76,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:10.498026Z",
-     "iopub.status.busy": "2024-02-01T04:58:10.497829Z",
-     "iopub.status.idle": "2024-02-01T04:58:10.504545Z",
-     "shell.execute_reply": "2024-02-01T04:58:10.504108Z"
+     "iopub.execute_input": "2024-02-01T10:59:17.463284Z",
+     "iopub.status.busy": "2024-02-01T10:59:17.463087Z",
+     "iopub.status.idle": "2024-02-01T10:59:17.470063Z",
+     "shell.execute_reply": "2024-02-01T10:59:17.469534Z"
     }
    },
    "outputs": [],
@@ -116,10 +116,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:10.507002Z",
-     "iopub.status.busy": "2024-02-01T04:58:10.506684Z",
-     "iopub.status.idle": "2024-02-01T04:58:57.495483Z",
-     "shell.execute_reply": "2024-02-01T04:58:57.494983Z"
+     "iopub.execute_input": "2024-02-01T10:59:17.472588Z",
+     "iopub.status.busy": "2024-02-01T10:59:17.472395Z",
+     "iopub.status.idle": "2024-02-01T11:00:06.108903Z",
+     "shell.execute_reply": "2024-02-01T11:00:06.108308Z"
     }
    },
    "outputs": [
@@ -169,8 +169,8 @@
     {
      "data": {
       "text/plain": [
-       "array([[-2.68871588e-04,  2.63021889e-05,  3.15593105e-01],\n",
-       "       [ 2.68871950e-04, -2.63027431e-05, -3.15593106e-01]])"
+       "array([[-2.68871581e-04,  2.63021036e-05,  3.15593105e-01],\n",
+       "       [ 2.68871901e-04, -2.63027573e-05, -3.15593106e-01]])"
       ]
      },
      "execution_count": 4,
@@ -196,10 +196,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:57.498090Z",
-     "iopub.status.busy": "2024-02-01T04:58:57.497895Z",
-     "iopub.status.idle": "2024-02-01T05:30:10.359825Z",
-     "shell.execute_reply": "2024-02-01T05:30:10.359359Z"
+     "iopub.execute_input": "2024-02-01T11:00:06.111803Z",
+     "iopub.status.busy": "2024-02-01T11:00:06.111307Z",
+     "iopub.status.idle": "2024-02-01T11:38:34.180187Z",
+     "shell.execute_reply": "2024-02-01T11:38:34.179716Z"
     }
    },
    "outputs": [
@@ -247,7 +247,7 @@
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml                Step[ FC]     Time          Energy          fmax\n",
-      "BFGSLineSearch:    0[  0] 04:59:48     -113.101116        0.3156\n",
+      "BFGSLineSearch:    0[  0] 11:00:58     -113.101116        0.3156\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -833,6 +833,16 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    1[ 15] 11:14:04     -113.101116        0.1018\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -941,6 +951,10 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    2[ 18] 11:16:42     -113.101116        0.1018\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -977,6 +991,10 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    3[ 19] 11:17:35     -113.101116        0.1018\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1106,8 +1124,94 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    1[ 24] 05:18:23     -113.101116        0.1018\n",
-      " Using 2 threads\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
@@ -1263,7 +1367,22 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    2[ 28] 05:21:47     -113.101116        0.1018\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    4[ 30] 11:26:22     -113.101116        0.1018\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1303,7 +1422,85 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    3[ 29] 05:22:38     -113.101116        0.1018\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    5[ 33] 11:29:00     -113.101116        0.1018\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1460,7 +1657,86 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    4[ 33] 05:26:00     -113.101116        0.1018\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    6[ 37] 11:32:29     -113.101117        0.1018\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    7[ 39] 11:34:13     -113.101121        0.1016\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1617,7 +1893,7 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    5[ 37] 05:29:21     -113.101215        0.0977\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    8[ 43] 11:37:43     -113.101377        0.0906\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1657,7 +1933,7 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    6[ 38] 05:30:10     -113.102309        0.0091\n"
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    9[ 44] 11:38:34     -113.102317        0.0023\n"
      ]
     }
    ],
diff --git a/.doctrees/nbsphinx/xtp-tutorials/single_point.ipynb b/.doctrees/nbsphinx/xtp-tutorials/single_point.ipynb
index c56ab12a3..35c364420 100644
--- a/.doctrees/nbsphinx/xtp-tutorials/single_point.ipynb
+++ b/.doctrees/nbsphinx/xtp-tutorials/single_point.ipynb
@@ -16,10 +16,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:12.603151Z",
-     "iopub.status.busy": "2024-02-01T05:30:12.602958Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.044452Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.043886Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.399707Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.399516Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.844857Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.844295Z"
     }
    },
    "outputs": [],
@@ -42,10 +42,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.047364Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.046998Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.050829Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.050219Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.847826Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.847452Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.850991Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.850400Z"
     }
    },
    "outputs": [],
@@ -69,10 +69,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.053143Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.052928Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.058947Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.058506Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.853467Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.853126Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.859065Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.858519Z"
     }
    },
    "outputs": [],
@@ -94,10 +94,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.061571Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.060999Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.064267Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.063681Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.861719Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.861357Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.864278Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.863685Z"
     }
    },
    "outputs": [],
@@ -118,10 +118,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.066890Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.066557Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.069231Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.068581Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.866587Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.866405Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.869203Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.868603Z"
     }
    },
    "outputs": [],
@@ -143,10 +143,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.071761Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.071401Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.074322Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.073588Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.871616Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.871323Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.874089Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.873480Z"
     }
    },
    "outputs": [],
@@ -166,10 +166,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.076592Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.076388Z",
-     "iopub.status.idle": "2024-02-01T05:30:17.157521Z",
-     "shell.execute_reply": "2024-02-01T05:30:17.156841Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.876544Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.876188Z",
+     "iopub.status.idle": "2024-02-01T11:38:41.045691Z",
+     "shell.execute_reply": "2024-02-01T11:38:41.045107Z"
     }
    },
    "outputs": [
@@ -186,7 +186,7 @@
     {
      "data": {
       "text/plain": [
-       "-113.00304600751417"
+       "-113.00304600751411"
       ]
      },
      "execution_count": 7,
@@ -212,10 +212,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:17.190709Z",
-     "iopub.status.busy": "2024-02-01T05:30:17.190209Z",
-     "iopub.status.idle": "2024-02-01T05:30:17.414388Z",
-     "shell.execute_reply": "2024-02-01T05:30:17.413569Z"
+     "iopub.execute_input": "2024-02-01T11:38:41.078469Z",
+     "iopub.status.busy": "2024-02-01T11:38:41.077943Z",
+     "iopub.status.idle": "2024-02-01T11:38:41.300170Z",
+     "shell.execute_reply": "2024-02-01T11:38:41.299226Z"
     }
    },
    "outputs": [
diff --git a/.doctrees/tools/reference.doctree b/.doctrees/tools/reference.doctree
index ca09ddbbb9b8de27d0a9a7f62b2b1a019d32e9be..b2d54aa98c9ec412bf194a97b094bca5c42e30ee 100644
GIT binary patch
delta 56
ucmeCx@73QR#ldc5XkcJ$Vmw)qLxSDVz{=Fv%4o6!hdnm&%}Y66@Bsj7j|~?9

delta 56
ucmeCx@73QR#ldcFW^Q3<nK)UILxSDF#LCpj%6PH^hdnm&%}Y66@BsjQLk+P2

diff --git a/.doctrees/tools/votca_property.doctree b/.doctrees/tools/votca_property.doctree
index e802a1a390d9628c4dcc0e42973d97c116a0bb1c..0044911ac7d98c61dbc1f6a3eb2c814838186636 100644
GIT binary patch
delta 94
zcmaE?@mOO+KAW16p@D(1iLru4a(-?>W=?8~f?H~mf`Xxfk%5tkj)I|qm8r3n(d4OY
N_CzY({EID<7XaxH8H4};

delta 94
zcmaE?@mOO+KAW1knYo3bWuk&ca(-?>W=?8~f?H~mf`Xxfk%5tkj)H-Sm8p@H@#Lv&
N_CzY({EID<7XS=~8Xf=u

diff --git a/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree b/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree
index 38d45485dec4193f737c25ab1ef66b0ab3637478..abba5c7890d8192bc5331c041014faacde89b64b 100644
GIT binary patch
delta 1038
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z7_rLQX?QbFe=o?$zWJ@1HZCRWu$yeBVZyxG&43M;HlXY>lQ+?fcAK+hnXxLG{PCpJ
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ze7d42qviHLyo?r%)8%*>7b6ShGeLRQ+gAuM3L|(wgc#L9yzM~Erx~FPFUIW_5{#Qg
E0NFf19RL6T

delta 993
zcmex+ljZeI7M2FqsgfI6zDTm0o0(e}S|&~o+$+IuU}9xzWM#ZrPAY%}hlDHh=9`Lh
z7_rLQX?Qblex_!GOLiT0L+vz7m^Zr_u;J1MlwD@>CYsTD^W7=TSQSk!*ef+zVcK$b
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diff --git a/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree b/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree
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diff --git a/.doctrees/xtp-tutorials/geometry_optimization.doctree b/.doctrees/xtp-tutorials/geometry_optimization.doctree
index 910163fe8f4a0f28cd18f2f0faa7d2775721f901..f7a7ab98bdf348a586892026fe924491f01d4b3c 100644
GIT binary patch
delta 2808
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delta 2076
zcmeycKyJk~Nwx;osdGIUH?r9V2w9}+8kp!PC>ZIP85<ZGT3A?4whGY{HZ_2V>q5lM
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diff --git a/.doctrees/xtp-tutorials/single_point.doctree b/.doctrees/xtp-tutorials/single_point.doctree
index afd0525397e6079631f2647f4d80902e4ba707c7..f91d469172a09ac0dddbafb698126989165e5ca1 100644
GIT binary patch
delta 58
zcmeBK$=I`!al?8$M#IS)>@<MnO}iaH@`I)9<n{LUV3yeAH&&dJ`5f|rygCPIM#Igs
I96kvH0F+=AyZ`_I

delta 58
zcmeBK$=I`!al?8$M)S!V>@<MnO}iaH@`I)9<n{LUV3yeAH&&dJ`5f|rygCPIM)S?H
I96kvH0GM1A-~a#s

diff --git a/.doctrees/xtp/kmclifetime.doctree b/.doctrees/xtp/kmclifetime.doctree
index f4885abbd004b1c5cb5c83bf03993db60a465ab5..7758bce50497cfe9d33bf2d55405950c7c991d95 100644
GIT binary patch
delta 745
zcmey=$+)tQk+p$!s+{{q*15WBe3|Ka`9-P4sp+|?c_qbDGT39MWQg^k2~R$!+cKG-
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delta 580
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diff --git a/.doctrees/xtp/kmcmultiple.doctree b/.doctrees/xtp/kmcmultiple.doctree
index f4bafb999baf484d875fde93f17e1f86cda083f5..971d7a1b99483f01e4a6cd094dbc4ce5f5a83b91 100644
GIT binary patch
delta 404
zcmbQx#dy4rk+p$!s*U?bRtw9?a>BZXndy1?MXAN9>A9(SCB;)R*kh+;i1qNH3AavZ
zoKibQBSSjt_~eHsrfdN~))BVJfnsV*2iYbkikgBbMH%@hrC^9j3MG{Vsl^H<`3gy?
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Ya9{ufFbgEnS)8E=WEOAU;T*vT0QhWx#Q*>R

delta 206
zcmX@!$2g&jk+p$!Dy!>8Rtw9?--Kj0PqemUWV+2Z`J#;^(_Oa7Z)}_ypG|&fqQjN-
zgpGkALplp6m}YAUl3Qr&#`ps$r^{vz5tp_zf{05_&am@l;$oky$gcyFd~T=3au;aC
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diff --git a/_sources/tools/votca_property.rst.txt b/_sources/tools/votca_property.rst.txt
index 4ef129cdd..d340cdca1 100644
--- a/_sources/tools/votca_property.rst.txt
+++ b/_sources/tools/votca_property.rst.txt
@@ -14,7 +14,7 @@ SYNOPSIS
 DESCRIPTION
 ***********
 votca_property
-votca_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+votca_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Helper for parsing XML files
 
diff --git a/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt b/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt
index 0cb4ae27a..f41595be5 100644
--- a/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt
+++ b/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:31.816289Z",
-     "iopub.status.busy": "2024-02-01T04:54:31.816105Z",
-     "iopub.status.idle": "2024-02-01T04:54:31.942953Z",
-     "shell.execute_reply": "2024-02-01T04:54:31.942414Z"
+     "iopub.execute_input": "2024-02-01T10:55:34.571928Z",
+     "iopub.status.busy": "2024-02-01T10:55:34.571386Z",
+     "iopub.status.idle": "2024-02-01T10:55:34.700626Z",
+     "shell.execute_reply": "2024-02-01T10:55:34.700050Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -110,10 +110,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:31.946044Z",
-     "iopub.status.busy": "2024-02-01T04:54:31.945835Z",
-     "iopub.status.idle": "2024-02-01T04:54:37.316107Z",
-     "shell.execute_reply": "2024-02-01T04:54:37.315506Z"
+     "iopub.execute_input": "2024-02-01T10:55:34.704107Z",
+     "iopub.status.busy": "2024-02-01T10:55:34.703489Z",
+     "iopub.status.idle": "2024-02-01T10:55:40.008332Z",
+     "shell.execute_reply": "2024-02-01T10:55:40.007694Z"
     }
    },
    "outputs": [],
@@ -141,10 +141,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:37.319391Z",
-     "iopub.status.busy": "2024-02-01T04:54:37.319195Z",
-     "iopub.status.idle": "2024-02-01T04:54:37.553667Z",
-     "shell.execute_reply": "2024-02-01T04:54:37.553098Z"
+     "iopub.execute_input": "2024-02-01T10:55:40.011937Z",
+     "iopub.status.busy": "2024-02-01T10:55:40.011691Z",
+     "iopub.status.idle": "2024-02-01T10:55:40.249658Z",
+     "shell.execute_reply": "2024-02-01T10:55:40.248942Z"
     }
    },
    "outputs": [
@@ -174,10 +174,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:37.556321Z",
-     "iopub.status.busy": "2024-02-01T04:54:37.556122Z",
-     "iopub.status.idle": "2024-02-01T04:54:37.666600Z",
-     "shell.execute_reply": "2024-02-01T04:54:37.666120Z"
+     "iopub.execute_input": "2024-02-01T10:55:40.252887Z",
+     "iopub.status.busy": "2024-02-01T10:55:40.252680Z",
+     "iopub.status.idle": "2024-02-01T10:55:40.364285Z",
+     "shell.execute_reply": "2024-02-01T10:55:40.363583Z"
     }
    },
    "outputs": [
@@ -221,10 +221,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:37.669666Z",
-     "iopub.status.busy": "2024-02-01T04:54:37.669290Z",
-     "iopub.status.idle": "2024-02-01T04:54:37.780041Z",
-     "shell.execute_reply": "2024-02-01T04:54:37.779442Z"
+     "iopub.execute_input": "2024-02-01T10:55:40.367345Z",
+     "iopub.status.busy": "2024-02-01T10:55:40.367143Z",
+     "iopub.status.idle": "2024-02-01T10:55:40.478391Z",
+     "shell.execute_reply": "2024-02-01T10:55:40.477675Z"
     }
    },
    "outputs": [
@@ -253,10 +253,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:37.782598Z",
-     "iopub.status.busy": "2024-02-01T04:54:37.782399Z",
-     "iopub.status.idle": "2024-02-01T04:54:42.293782Z",
-     "shell.execute_reply": "2024-02-01T04:54:42.293182Z"
+     "iopub.execute_input": "2024-02-01T10:55:40.481517Z",
+     "iopub.status.busy": "2024-02-01T10:55:40.481310Z",
+     "iopub.status.idle": "2024-02-01T10:55:45.160655Z",
+     "shell.execute_reply": "2024-02-01T10:55:45.160033Z"
     }
    },
    "outputs": [],
@@ -284,10 +284,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:42.297491Z",
-     "iopub.status.busy": "2024-02-01T04:54:42.297239Z",
-     "iopub.status.idle": "2024-02-01T04:54:44.861449Z",
-     "shell.execute_reply": "2024-02-01T04:54:44.860868Z"
+     "iopub.execute_input": "2024-02-01T10:55:45.163892Z",
+     "iopub.status.busy": "2024-02-01T10:55:45.163516Z",
+     "iopub.status.idle": "2024-02-01T10:55:47.742418Z",
+     "shell.execute_reply": "2024-02-01T10:55:47.741686Z"
     }
    },
    "outputs": [
@@ -301,17 +301,17 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... partialcharges Evaluating tool\r\n",
       "... partialcharges  Using 1 threads\r\n",
       "... ...  Loading QM data from methane.orb\r\n",
       "... ... ===== Running on 1 threads ===== \r\n",
-      "... ... 2024-2-1 4:54:42 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
-      "... ... 2024-2-1 4:54:42 Calculating ESP at CHELPG grid points\r\n",
-      "... ... 2024-2-1 4:54:44 Netcharge constrained to 0\r\n",
-      "... ...  Sum of fitted charges: 2.42514e-14\r\n",
+      "... ... 2024-2-1 10:55:45 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
+      "... ... 2024-2-1 10:55:45 Calculating ESP at CHELPG grid points\r\n",
+      "... ... 2024-2-1 10:55:47 Netcharge constrained to 0\r\n",
+      "... ...  Sum of fitted charges: 2.41855e-14\r\n",
       "... ...  RMSE of fit:  0.00221585\r\n",
       "... ...  RRMSE of fit: 0.107179\r\n",
       "... ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -339,10 +339,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:44.864424Z",
-     "iopub.status.busy": "2024-02-01T04:54:44.864104Z",
-     "iopub.status.idle": "2024-02-01T04:54:44.998789Z",
-     "shell.execute_reply": "2024-02-01T04:54:44.998261Z"
+     "iopub.execute_input": "2024-02-01T10:55:47.745750Z",
+     "iopub.status.busy": "2024-02-01T10:55:47.745349Z",
+     "iopub.status.idle": "2024-02-01T10:55:47.881810Z",
+     "shell.execute_reply": "2024-02-01T10:55:47.881111Z"
     }
    },
    "outputs": [
@@ -356,7 +356,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... spectrum Evaluating tool\r\n",
@@ -398,10 +398,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:45.001896Z",
-     "iopub.status.busy": "2024-02-01T04:54:45.001513Z",
-     "iopub.status.idle": "2024-02-01T04:54:46.626615Z",
-     "shell.execute_reply": "2024-02-01T04:54:46.625957Z"
+     "iopub.execute_input": "2024-02-01T10:55:47.885154Z",
+     "iopub.status.busy": "2024-02-01T10:55:47.884955Z",
+     "iopub.status.idle": "2024-02-01T10:55:49.598231Z",
+     "shell.execute_reply": "2024-02-01T10:55:49.597627Z"
     }
    },
    "outputs": [
@@ -435,10 +435,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:46.629914Z",
-     "iopub.status.busy": "2024-02-01T04:54:46.629468Z",
-     "iopub.status.idle": "2024-02-01T04:54:47.754509Z",
-     "shell.execute_reply": "2024-02-01T04:54:47.753807Z"
+     "iopub.execute_input": "2024-02-01T10:55:49.601177Z",
+     "iopub.status.busy": "2024-02-01T10:55:49.600945Z",
+     "iopub.status.idle": "2024-02-01T10:55:50.808314Z",
+     "shell.execute_reply": "2024-02-01T10:55:50.807443Z"
     }
    },
    "outputs": [
@@ -448,7 +448,7 @@
      "text": [
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_15108/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_15127/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "  df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n",
       "/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
       "\n",
diff --git a/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt b/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt
index 2bf099320..762b9055e 100644
--- a/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt
+++ b/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt
@@ -35,10 +35,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:49.872927Z",
-     "iopub.status.busy": "2024-02-01T04:54:49.872483Z",
-     "iopub.status.idle": "2024-02-01T04:54:51.406357Z",
-     "shell.execute_reply": "2024-02-01T04:54:51.405685Z"
+     "iopub.execute_input": "2024-02-01T10:55:53.010774Z",
+     "iopub.status.busy": "2024-02-01T10:55:53.010288Z",
+     "iopub.status.idle": "2024-02-01T10:55:54.588704Z",
+     "shell.execute_reply": "2024-02-01T10:55:54.588071Z"
     }
    },
    "outputs": [
@@ -90,10 +90,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:51.409662Z",
-     "iopub.status.busy": "2024-02-01T04:54:51.409208Z",
-     "iopub.status.idle": "2024-02-01T04:54:52.480775Z",
-     "shell.execute_reply": "2024-02-01T04:54:52.480148Z"
+     "iopub.execute_input": "2024-02-01T10:55:54.592307Z",
+     "iopub.status.busy": "2024-02-01T10:55:54.592083Z",
+     "iopub.status.idle": "2024-02-01T10:55:55.686614Z",
+     "shell.execute_reply": "2024-02-01T10:55:55.685887Z"
     }
    },
    "outputs": [
@@ -107,7 +107,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -145,10 +145,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:52.483450Z",
-     "iopub.status.busy": "2024-02-01T04:54:52.483243Z",
-     "iopub.status.idle": "2024-02-01T04:54:52.594565Z",
-     "shell.execute_reply": "2024-02-01T04:54:52.594010Z"
+     "iopub.execute_input": "2024-02-01T10:55:55.689591Z",
+     "iopub.status.busy": "2024-02-01T10:55:55.689373Z",
+     "iopub.status.idle": "2024-02-01T10:55:55.801574Z",
+     "shell.execute_reply": "2024-02-01T10:55:55.801001Z"
     }
    },
    "outputs": [
@@ -182,10 +182,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:52.597206Z",
-     "iopub.status.busy": "2024-02-01T04:54:52.596989Z",
-     "iopub.status.idle": "2024-02-01T04:54:53.724082Z",
-     "shell.execute_reply": "2024-02-01T04:54:53.723359Z"
+     "iopub.execute_input": "2024-02-01T10:55:55.805063Z",
+     "iopub.status.busy": "2024-02-01T10:55:55.804580Z",
+     "iopub.status.idle": "2024-02-01T10:55:57.008776Z",
+     "shell.execute_reply": "2024-02-01T10:55:57.007954Z"
     }
    },
    "outputs": [
@@ -195,7 +195,7 @@
      "text": [
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_15147/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_15166/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "  df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n",
       "/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
       "\n",
@@ -248,10 +248,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:53.726788Z",
-     "iopub.status.busy": "2024-02-01T04:54:53.726417Z",
-     "iopub.status.idle": "2024-02-01T04:54:54.685880Z",
-     "shell.execute_reply": "2024-02-01T04:54:54.685295Z"
+     "iopub.execute_input": "2024-02-01T10:55:57.011632Z",
+     "iopub.status.busy": "2024-02-01T10:55:57.011405Z",
+     "iopub.status.idle": "2024-02-01T10:55:57.981776Z",
+     "shell.execute_reply": "2024-02-01T10:55:57.981098Z"
     }
    },
    "outputs": [
@@ -265,7 +265,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -299,10 +299,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:54.688781Z",
-     "iopub.status.busy": "2024-02-01T04:54:54.688578Z",
-     "iopub.status.idle": "2024-02-01T04:54:54.894138Z",
-     "shell.execute_reply": "2024-02-01T04:54:54.893436Z"
+     "iopub.execute_input": "2024-02-01T10:55:57.984865Z",
+     "iopub.status.busy": "2024-02-01T10:55:57.984629Z",
+     "iopub.status.idle": "2024-02-01T10:55:58.204162Z",
+     "shell.execute_reply": "2024-02-01T10:55:58.203405Z"
     }
    },
    "outputs": [
@@ -312,7 +312,7 @@
      "text": [
       "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_15147/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_15166/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
       "  df = pd.read_table(\"ianalyze.ihist_h.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n",
       "/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
       "\n",
@@ -362,10 +362,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:54.896861Z",
-     "iopub.status.busy": "2024-02-01T04:54:54.896494Z",
-     "iopub.status.idle": "2024-02-01T04:54:55.822799Z",
-     "shell.execute_reply": "2024-02-01T04:54:55.822229Z"
+     "iopub.execute_input": "2024-02-01T10:55:58.207078Z",
+     "iopub.status.busy": "2024-02-01T10:55:58.206845Z",
+     "iopub.status.idle": "2024-02-01T10:55:59.160470Z",
+     "shell.execute_reply": "2024-02-01T10:55:59.159804Z"
     }
    },
    "outputs": [
@@ -379,7 +379,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... kmcmultiple\r\n",
diff --git a/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt b/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt
index c40bb1f48..edfcb4dce 100644
--- a/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt
+++ b/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:57.943944Z",
-     "iopub.status.busy": "2024-02-01T04:54:57.943739Z",
-     "iopub.status.idle": "2024-02-01T04:54:58.071226Z",
-     "shell.execute_reply": "2024-02-01T04:54:58.070545Z"
+     "iopub.execute_input": "2024-02-01T10:56:01.454868Z",
+     "iopub.status.busy": "2024-02-01T10:56:01.454655Z",
+     "iopub.status.idle": "2024-02-01T10:56:01.583996Z",
+     "shell.execute_reply": "2024-02-01T10:56:01.583288Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -116,10 +116,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:58.074608Z",
-     "iopub.status.busy": "2024-02-01T04:54:58.074205Z",
-     "iopub.status.idle": "2024-02-01T04:54:58.184650Z",
-     "shell.execute_reply": "2024-02-01T04:54:58.184045Z"
+     "iopub.execute_input": "2024-02-01T10:56:01.587430Z",
+     "iopub.status.busy": "2024-02-01T10:56:01.587218Z",
+     "iopub.status.idle": "2024-02-01T10:56:01.698526Z",
+     "shell.execute_reply": "2024-02-01T10:56:01.697818Z"
     }
    },
    "outputs": [],
@@ -146,10 +146,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:58.187558Z",
-     "iopub.status.busy": "2024-02-01T04:54:58.187194Z",
-     "iopub.status.idle": "2024-02-01T04:54:59.430420Z",
-     "shell.execute_reply": "2024-02-01T04:54:59.429757Z"
+     "iopub.execute_input": "2024-02-01T10:56:01.701862Z",
+     "iopub.status.busy": "2024-02-01T10:56:01.701475Z",
+     "iopub.status.idle": "2024-02-01T10:56:02.956393Z",
+     "shell.execute_reply": "2024-02-01T10:56:02.955822Z"
     }
    },
    "outputs": [
@@ -163,7 +163,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_map, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_map, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)\r\n",
       "Note: file tpx version 103, software tpx version 116\r\n",
@@ -1200,10 +1200,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:59.433738Z",
-     "iopub.status.busy": "2024-02-01T04:54:59.433524Z",
-     "iopub.status.idle": "2024-02-01T04:55:00.563567Z",
-     "shell.execute_reply": "2024-02-01T04:55:00.562932Z"
+     "iopub.execute_input": "2024-02-01T10:56:02.959601Z",
+     "iopub.status.busy": "2024-02-01T10:56:02.959399Z",
+     "iopub.status.idle": "2024-02-01T10:56:04.116164Z",
+     "shell.execute_reply": "2024-02-01T10:56:04.115468Z"
     }
    },
    "outputs": [
@@ -1217,7 +1217,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -1266,10 +1266,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:00.566841Z",
-     "iopub.status.busy": "2024-02-01T04:55:00.566477Z",
-     "iopub.status.idle": "2024-02-01T04:55:02.228335Z",
-     "shell.execute_reply": "2024-02-01T04:55:02.227726Z"
+     "iopub.execute_input": "2024-02-01T10:56:04.119702Z",
+     "iopub.status.busy": "2024-02-01T10:56:04.119235Z",
+     "iopub.status.idle": "2024-02-01T10:56:05.421055Z",
+     "shell.execute_reply": "2024-02-01T10:56:05.420340Z"
     }
    },
    "outputs": [
@@ -1283,7 +1283,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -1325,10 +1325,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:02.231115Z",
-     "iopub.status.busy": "2024-02-01T04:55:02.230916Z",
-     "iopub.status.idle": "2024-02-01T04:55:03.514361Z",
-     "shell.execute_reply": "2024-02-01T04:55:03.513678Z"
+     "iopub.execute_input": "2024-02-01T10:56:05.424322Z",
+     "iopub.status.busy": "2024-02-01T10:56:05.423910Z",
+     "iopub.status.idle": "2024-02-01T10:56:06.750733Z",
+     "shell.execute_reply": "2024-02-01T10:56:06.750070Z"
     }
    },
    "outputs": [
@@ -1342,7 +1342,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -1377,10 +1377,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:03.517193Z",
-     "iopub.status.busy": "2024-02-01T04:55:03.516962Z",
-     "iopub.status.idle": "2024-02-01T04:55:04.454671Z",
-     "shell.execute_reply": "2024-02-01T04:55:04.454118Z"
+     "iopub.execute_input": "2024-02-01T10:56:06.754325Z",
+     "iopub.status.busy": "2024-02-01T10:56:06.753853Z",
+     "iopub.status.idle": "2024-02-01T10:56:07.717598Z",
+     "shell.execute_reply": "2024-02-01T10:56:07.717010Z"
     }
    },
    "outputs": [
@@ -1394,7 +1394,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1461,10 +1461,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:04.457860Z",
-     "iopub.status.busy": "2024-02-01T04:55:04.457540Z",
-     "iopub.status.idle": "2024-02-01T04:55:05.028060Z",
-     "shell.execute_reply": "2024-02-01T04:55:05.027378Z"
+     "iopub.execute_input": "2024-02-01T10:56:07.720851Z",
+     "iopub.status.busy": "2024-02-01T10:56:07.720487Z",
+     "iopub.status.idle": "2024-02-01T10:56:08.295587Z",
+     "shell.execute_reply": "2024-02-01T10:56:08.294888Z"
     }
    },
    "outputs": [],
@@ -1488,10 +1488,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:05.030959Z",
-     "iopub.status.busy": "2024-02-01T04:55:05.030758Z",
-     "iopub.status.idle": "2024-02-01T04:55:08.712400Z",
-     "shell.execute_reply": "2024-02-01T04:55:08.711743Z"
+     "iopub.execute_input": "2024-02-01T10:56:08.298595Z",
+     "iopub.status.busy": "2024-02-01T10:56:08.298349Z",
+     "iopub.status.idle": "2024-02-01T10:56:12.064554Z",
+     "shell.execute_reply": "2024-02-01T10:56:12.063978Z"
     }
    },
    "outputs": [
@@ -1505,7 +1505,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1528,18 +1528,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 8.121948104e-05\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0001235439304\r\n",
       "T00 ERR ...  Total energy [hrt]= -4.232444934e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -1547,18 +1547,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 25, estimated error: 3.558184514e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 CG: #iterations: 25, estimated error: 3.557932755e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.0009055590147\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.03058901388\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0314945729\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -1566,18 +1566,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.001994038371\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.02768723937\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.025693201\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -1585,18 +1585,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0002401293715\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0004782854373\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0002381560658\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -1611,7 +1611,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1654,10 +1654,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:08.715390Z",
-     "iopub.status.busy": "2024-02-01T04:55:08.715015Z",
-     "iopub.status.idle": "2024-02-01T04:55:09.712778Z",
-     "shell.execute_reply": "2024-02-01T04:55:09.712145Z"
+     "iopub.execute_input": "2024-02-01T10:56:12.067619Z",
+     "iopub.status.busy": "2024-02-01T10:56:12.067398Z",
+     "iopub.status.idle": "2024-02-01T10:56:13.069166Z",
+     "shell.execute_reply": "2024-02-01T10:56:13.068470Z"
     }
    },
    "outputs": [
@@ -1671,7 +1671,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -1709,10 +1709,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:09.715601Z",
-     "iopub.status.busy": "2024-02-01T04:55:09.715377Z",
-     "iopub.status.idle": "2024-02-01T04:55:09.826531Z",
-     "shell.execute_reply": "2024-02-01T04:55:09.825913Z"
+     "iopub.execute_input": "2024-02-01T10:56:13.072319Z",
+     "iopub.status.busy": "2024-02-01T10:56:13.071983Z",
+     "iopub.status.idle": "2024-02-01T10:56:13.183827Z",
+     "shell.execute_reply": "2024-02-01T10:56:13.183141Z"
     }
    },
    "outputs": [
@@ -1746,10 +1746,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:09.829471Z",
-     "iopub.status.busy": "2024-02-01T04:55:09.829082Z",
-     "iopub.status.idle": "2024-02-01T04:55:09.939290Z",
-     "shell.execute_reply": "2024-02-01T04:55:09.938792Z"
+     "iopub.execute_input": "2024-02-01T10:56:13.187180Z",
+     "iopub.status.busy": "2024-02-01T10:56:13.186716Z",
+     "iopub.status.idle": "2024-02-01T10:56:13.297853Z",
+     "shell.execute_reply": "2024-02-01T10:56:13.297238Z"
     }
    },
    "outputs": [
@@ -1802,10 +1802,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:09.942041Z",
-     "iopub.status.busy": "2024-02-01T04:55:09.941678Z",
-     "iopub.status.idle": "2024-02-01T04:55:11.100261Z",
-     "shell.execute_reply": "2024-02-01T04:55:11.099588Z"
+     "iopub.execute_input": "2024-02-01T10:56:13.300823Z",
+     "iopub.status.busy": "2024-02-01T10:56:13.300607Z",
+     "iopub.status.idle": "2024-02-01T10:56:14.479318Z",
+     "shell.execute_reply": "2024-02-01T10:56:14.478566Z"
     }
    },
    "outputs": [
@@ -1819,7 +1819,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1857,10 +1857,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:11.103536Z",
-     "iopub.status.busy": "2024-02-01T04:55:11.103138Z",
-     "iopub.status.idle": "2024-02-01T04:55:18.251594Z",
-     "shell.execute_reply": "2024-02-01T04:55:18.251052Z"
+     "iopub.execute_input": "2024-02-01T10:56:14.482931Z",
+     "iopub.status.busy": "2024-02-01T10:56:14.482281Z",
+     "iopub.status.idle": "2024-02-01T10:56:21.841612Z",
+     "shell.execute_reply": "2024-02-01T10:56:21.841038Z"
     }
    },
    "outputs": [
@@ -1874,7 +1874,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1894,15 +1894,15 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:55:11 Evaluating site 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:15 Evaluating site 0\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 2 threads ===== \r\n",
-      "T00 ERR ... 2024-2-1 4:55:13 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:55:13 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2024-2-1 4:55:14 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -4.16334e-17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:17 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:56:17 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2024-2-1 10:56:18 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 0\r\n",
       "T00 ERR ...  RMSE of fit:  0.00116442\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0678743\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -1910,21 +1910,21 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps\r\n",
-      "T00 ERR ... 2024-2-1 4:55:14 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:18 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:14 Evaluating site 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:18 Evaluating site 1\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 2 threads ===== \r\n",
-      "T00 ERR ... 2024-2-1 4:55:16 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:55:16 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2024-2-1 4:55:18 Netcharge constrained to -0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:20 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:56:20 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2024-2-1 10:56:21 Netcharge constrained to -0\r\n",
       "T00 ERR ...  Sum of fitted charges: -2.22045e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00114403\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0642009\r\n",
@@ -1933,7 +1933,7 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.5741 dy = -0.1919 dz = -0.6258 |d|^2 = +0.7581\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps\r\n",
-      "T00 ERR ... 2024-2-1 4:55:18 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:21 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -1977,10 +1977,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:18.254771Z",
-     "iopub.status.busy": "2024-02-01T04:55:18.254381Z",
-     "iopub.status.idle": "2024-02-01T04:55:18.365573Z",
-     "shell.execute_reply": "2024-02-01T04:55:18.364917Z"
+     "iopub.execute_input": "2024-02-01T10:56:21.844862Z",
+     "iopub.status.busy": "2024-02-01T10:56:21.844657Z",
+     "iopub.status.idle": "2024-02-01T10:56:21.955808Z",
+     "shell.execute_reply": "2024-02-01T10:56:21.955234Z"
     }
    },
    "outputs": [
@@ -2033,10 +2033,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:18.368396Z",
-     "iopub.status.busy": "2024-02-01T04:55:18.368185Z",
-     "iopub.status.idle": "2024-02-01T04:55:19.428262Z",
-     "shell.execute_reply": "2024-02-01T04:55:19.427724Z"
+     "iopub.execute_input": "2024-02-01T10:56:21.958774Z",
+     "iopub.status.busy": "2024-02-01T10:56:21.958567Z",
+     "iopub.status.idle": "2024-02-01T10:56:23.031502Z",
+     "shell.execute_reply": "2024-02-01T10:56:23.030821Z"
     }
    },
    "outputs": [
@@ -2050,7 +2050,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -2086,10 +2086,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:19.431101Z",
-     "iopub.status.busy": "2024-02-01T04:55:19.430644Z",
-     "iopub.status.idle": "2024-02-01T04:55:19.677238Z",
-     "shell.execute_reply": "2024-02-01T04:55:19.676583Z"
+     "iopub.execute_input": "2024-02-01T10:56:23.034951Z",
+     "iopub.status.busy": "2024-02-01T10:56:23.034580Z",
+     "iopub.status.idle": "2024-02-01T10:56:23.282571Z",
+     "shell.execute_reply": "2024-02-01T10:56:23.281883Z"
     }
    },
    "outputs": [],
@@ -2110,10 +2110,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:19.680103Z",
-     "iopub.status.busy": "2024-02-01T04:55:19.679733Z",
-     "iopub.status.idle": "2024-02-01T04:55:25.619863Z",
-     "shell.execute_reply": "2024-02-01T04:55:25.619342Z"
+     "iopub.execute_input": "2024-02-01T10:56:23.285605Z",
+     "iopub.status.busy": "2024-02-01T10:56:23.285403Z",
+     "iopub.status.idle": "2024-02-01T10:56:29.382405Z",
+     "shell.execute_reply": "2024-02-01T10:56:29.381810Z"
     }
    },
    "outputs": [
@@ -2127,7 +2127,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -2147,7 +2147,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:55:21 Evaluating pair 0 [0:1] out of 21093\r\n",
+      "T00 ERR ... 2024-2-1 10:56:25 Evaluating pair 0 [0:1] out of 21093\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Calculating electronic couplings\r\n",
       "T00 ERR ... ======WARNING=======\r\n",
@@ -2156,7 +2156,7 @@
       "T00 ERR ... Done with electronic couplings\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running BSECoupling\r\n",
-      "T00 ERR ... 2024-2-1 4:55:24 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:28 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -2185,10 +2185,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:25.622679Z",
-     "iopub.status.busy": "2024-02-01T04:55:25.622289Z",
-     "iopub.status.idle": "2024-02-01T04:55:27.075365Z",
-     "shell.execute_reply": "2024-02-01T04:55:27.074683Z"
+     "iopub.execute_input": "2024-02-01T10:56:29.385452Z",
+     "iopub.status.busy": "2024-02-01T10:56:29.385046Z",
+     "iopub.status.idle": "2024-02-01T10:56:30.885810Z",
+     "shell.execute_reply": "2024-02-01T10:56:30.885246Z"
     }
    },
    "outputs": [
@@ -2202,7 +2202,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -2247,10 +2247,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:27.078387Z",
-     "iopub.status.busy": "2024-02-01T04:55:27.078176Z",
-     "iopub.status.idle": "2024-02-01T04:55:28.061530Z",
-     "shell.execute_reply": "2024-02-01T04:55:28.060915Z"
+     "iopub.execute_input": "2024-02-01T10:56:30.888904Z",
+     "iopub.status.busy": "2024-02-01T10:56:30.888674Z",
+     "iopub.status.idle": "2024-02-01T10:56:31.887654Z",
+     "shell.execute_reply": "2024-02-01T10:56:31.886962Z"
     }
    },
    "outputs": [
@@ -2264,7 +2264,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -2293,10 +2293,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:28.063997Z",
-     "iopub.status.busy": "2024-02-01T04:55:28.063799Z",
-     "iopub.status.idle": "2024-02-01T04:55:28.174474Z",
-     "shell.execute_reply": "2024-02-01T04:55:28.173982Z"
+     "iopub.execute_input": "2024-02-01T10:56:31.890694Z",
+     "iopub.status.busy": "2024-02-01T10:56:31.890339Z",
+     "iopub.status.idle": "2024-02-01T10:56:32.001995Z",
+     "shell.execute_reply": "2024-02-01T10:56:32.001321Z"
     }
    },
    "outputs": [
@@ -2338,10 +2338,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:28.176994Z",
-     "iopub.status.busy": "2024-02-01T04:55:28.176798Z",
-     "iopub.status.idle": "2024-02-01T04:55:30.840271Z",
-     "shell.execute_reply": "2024-02-01T04:55:30.839630Z"
+     "iopub.execute_input": "2024-02-01T10:56:32.005289Z",
+     "iopub.status.busy": "2024-02-01T10:56:32.004820Z",
+     "iopub.status.idle": "2024-02-01T10:56:34.695396Z",
+     "shell.execute_reply": "2024-02-01T10:56:34.694715Z"
     }
    },
    "outputs": [
@@ -2355,7 +2355,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -2375,7 +2375,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:55:29 Evaluating pair 0 [0:2]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:33 Evaluating pair 0 [0:2]\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -2398,10 +2398,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:30.843154Z",
-     "iopub.status.busy": "2024-02-01T04:55:30.842957Z",
-     "iopub.status.idle": "2024-02-01T04:55:32.336497Z",
-     "shell.execute_reply": "2024-02-01T04:55:32.335870Z"
+     "iopub.execute_input": "2024-02-01T10:56:34.698813Z",
+     "iopub.status.busy": "2024-02-01T10:56:34.698411Z",
+     "iopub.status.idle": "2024-02-01T10:56:36.207347Z",
+     "shell.execute_reply": "2024-02-01T10:56:36.206712Z"
     }
    },
    "outputs": [
@@ -2415,7 +2415,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -2453,10 +2453,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:32.339845Z",
-     "iopub.status.busy": "2024-02-01T04:55:32.339333Z",
-     "iopub.status.idle": "2024-02-01T04:55:33.135485Z",
-     "shell.execute_reply": "2024-02-01T04:55:33.134854Z"
+     "iopub.execute_input": "2024-02-01T10:56:36.210378Z",
+     "iopub.status.busy": "2024-02-01T10:56:36.210138Z",
+     "iopub.status.idle": "2024-02-01T10:56:37.008736Z",
+     "shell.execute_reply": "2024-02-01T10:56:37.008099Z"
     }
    },
    "outputs": [
@@ -2470,7 +2470,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -2511,10 +2511,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:33.138805Z",
-     "iopub.status.busy": "2024-02-01T04:55:33.138356Z",
-     "iopub.status.idle": "2024-02-01T04:55:33.249576Z",
-     "shell.execute_reply": "2024-02-01T04:55:33.248911Z"
+     "iopub.execute_input": "2024-02-01T10:56:37.011893Z",
+     "iopub.status.busy": "2024-02-01T10:56:37.011676Z",
+     "iopub.status.idle": "2024-02-01T10:56:37.122833Z",
+     "shell.execute_reply": "2024-02-01T10:56:37.122229Z"
     }
    },
    "outputs": [
@@ -2585,10 +2585,10 @@
    "execution_count": 26,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:33.252273Z",
-     "iopub.status.busy": "2024-02-01T04:55:33.251907Z",
-     "iopub.status.idle": "2024-02-01T04:55:34.154914Z",
-     "shell.execute_reply": "2024-02-01T04:55:34.154246Z"
+     "iopub.execute_input": "2024-02-01T10:56:37.125735Z",
+     "iopub.status.busy": "2024-02-01T10:56:37.125333Z",
+     "iopub.status.idle": "2024-02-01T10:56:38.043199Z",
+     "shell.execute_reply": "2024-02-01T10:56:38.042577Z"
     }
    },
    "outputs": [
@@ -2602,7 +2602,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -2638,10 +2638,10 @@
    "execution_count": 27,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:34.158054Z",
-     "iopub.status.busy": "2024-02-01T04:55:34.157795Z",
-     "iopub.status.idle": "2024-02-01T04:56:14.134780Z",
-     "shell.execute_reply": "2024-02-01T04:56:14.134173Z"
+     "iopub.execute_input": "2024-02-01T10:56:38.046403Z",
+     "iopub.status.busy": "2024-02-01T10:56:38.046145Z",
+     "iopub.status.idle": "2024-02-01T10:57:19.886396Z",
+     "shell.execute_reply": "2024-02-01T10:57:19.885751Z"
     }
    },
    "outputs": [
@@ -2655,7 +2655,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -2676,29 +2676,29 @@
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
       "T00 ERR ...  Regions created\r\n",
-      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.4044e+14\r\n",
+      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40404e+14\r\n",
       "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n",
       "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Smallest value of AOOverlap matrix is 0.0336407\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Smallest value of AOOverlap matrix is 0.0336407\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2708,10 +2708,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -2765,74 +2765,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot -0.0359472398464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot -0.016487997892\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot -0.0306837610599\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot 0.000106876037663\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 0.000315586011694\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -0.00235284545872\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 2.08700287342e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -2.49285406539e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 1.08550543408e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -2.62268429196e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 3.00317798801e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -4.09762890285e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 8.25971389735e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -3.22444293488e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 1.31692557025e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -2.50111042988e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692557e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot 0.000106876037627\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 0.000315586011724\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -0.00235284545864\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 2.08700287386e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -2.49285434961e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 1.08550543722e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -2.62225796632e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 3.00317804939e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -4.09755784858e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 8.25971403869e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -3.22657456309e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 1.31692256524e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -2.52953213931e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692257e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -2852,44 +2852,44 @@
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
       "T00 ERR ...     16      0   +1.7110608067\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.00699744426793\r\n",
-      "\t\t dy=0.00987002179615\r\n",
+      "\t\t dy=0.00987002179614\r\n",
       "\t\t dz=-0.00920995433495\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DFT calculation took 1.801792565 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DFT calculation took 1.876818303 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006100905345\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003001749197\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 --Total Energy all regions -40.24211367\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 --Total Energy all regions -40.24211367\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2899,10 +2899,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -2956,74 +2956,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Total Energy -40.1612611508\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 DIIs error 0.219710694807\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Total Energy -40.1972265256\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 DIIs error 0.128786956338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Delta Etot -0.0359653748476\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2137233083\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.0793434828999\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -0.0164967826907\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2444216105\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.0296179574865\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -0.0306983021702\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2443154623\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.0311898024755\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot 0.00010614816334\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466692301\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.000313153880653\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -0.00235376778971\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694754\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 2.08661333309e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -2.4532625531e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694757\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 1.08473658505e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -2.62836863385e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 3.0063333826e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -4.08803657592e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 8.27826919199e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -3.25286464431e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 1.32054360087e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -2.51532128459e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy has converged to -2.51532128e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3205436e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Final Single Point Energy -40.2466694761 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Final Local Exc contribution -5.18438664646 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Total Energy -40.1612611508\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 DIIs error 0.219710694807\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.1972265256\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.128786956338\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.0359653748476\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2137233083\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.0793434828998\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.0164967826908\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2444216105\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.0296179574865\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.0306983021701\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2443154623\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.0311898024755\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot 0.000106148163319\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466692301\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.000313153880613\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.00235376778974\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694754\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 2.08661333148e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -2.45326262416e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694757\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 1.08473658509e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -2.62815547103e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 3.00633338504e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -4.08846290156e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 8.27826931349e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -3.25144355884e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 1.32054882261e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -2.45847786573e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054882e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Final Single Point Energy -40.2466694761 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Final Local Exc contribution -5.18438664646 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492575683\r\n",
@@ -3043,44 +3043,44 @@
       "T00 ERR ...     14      0   +1.0885046099\r\n",
       "T00 ERR ...     15      0   +1.0894811770\r\n",
       "T00 ERR ...     16      0   +1.7107222299\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00685376198586\r\n",
-      "\t\t dy=0.0092344596333\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00685376198584\r\n",
+      "\t\t dy=0.00923445963331\r\n",
       "\t\t dz=-0.00815833189802\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DFT calculation took 1.779754968 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 CG: #iterations: 2, estimated error: 3.22550455169e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DFT calculation took 1.882465123 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 CG: #iterations: 2, estimated error: 3.22550455165e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814217\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840325\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261106e-05 MaxDmat=0.0005641721304\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 --Total Energy all regions -40.24636919\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 --Total Energy all regions -40.24636919\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -3090,10 +3090,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -3147,74 +3147,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.1612759261\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.219710748579\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.197241349\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.128786978886\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.0359654229423\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2137381549\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.079343488077\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.0164968058627\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2444364958\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.0296179019705\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.0306983409321\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2443303494\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.0311897389336\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot 0.000106146392724\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466841197\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.000313148403332\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.00235377025967\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.246684365\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 2.08661170674e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -2.45316755354e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843652\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 1.08473724888e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -2.62787125394e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 3.00657688936e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -4.08817868447e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 8.27926709021e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -3.24575921695e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 1.32048073924e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -2.50111042988e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048074e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Final Single Point Energy -40.2466843657 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Final Local Exc contribution -5.18438673299 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.1612759261\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.219710748579\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.197241349\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.128786978886\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.0359654229422\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2137381549\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.079343488077\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.0164968058627\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2444364958\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.0296179019705\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.030698340932\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2443303494\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.0311897389336\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot 0.000106146392696\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2466841197\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.000313148403415\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.00235377025966\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.246684365\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 2.08661170757e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -2.45316698511e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2466843652\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 1.08473725016e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -2.6282265253e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 3.00657689115e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -4.08867606438e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 DIIs error 8.27926685553e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Delta Etot -3.25144355884e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 DIIs error 1.32048607519e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Delta Etot -2.44426701101e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Total Energy has converged to -2.44426701e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048608e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Final Single Point Energy -40.2466843657 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Final Local Exc contribution -5.18438673299 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492587942\r\n",
@@ -3234,26 +3234,26 @@
       "T00 ERR ...     14      0   +1.0885031086\r\n",
       "T00 ERR ...     15      0   +1.0894779289\r\n",
       "T00 ERR ...     16      0   +1.7107209314\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0068494342642\r\n",
       "\t\t dy=0.00921442548664\r\n",
-      "\t\t dz=-0.00812527464214\r\n",
+      "\t\t dz=-0.00812527464213\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DFT calculation took 1.80137604 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 CG: #iterations: 0, estimated error: 1.83589512998e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 DFT calculation took 1.895045233 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 CG: #iterations: 0, estimated error: 1.83589512972e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814189\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840353\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956953e-05 RMS Dmat=2.039532387e-06 MaxDmat=1.056655172e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Region:polarregion 1 is converged deltaE=2.832845778e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 --Total Energy all regions -40.24638408\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Job converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956958e-05 RMS Dmat=2.039532385e-06 MaxDmat=1.056655169e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Region:polarregion 1 is converged deltaE=2.832838141e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 --Total Energy all regions -40.24638408\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Job converged after 3 iterations.\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -3264,26 +3264,26 @@
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15\r\n",
       "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -3293,10 +3293,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -3350,74 +3350,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.0359472398464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.016487997892\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.0306837610599\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot 0.000106876037677\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.00031558601166\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.00235284545874\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 2.08700287396e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -2.49285399434e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 1.08550543745e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -2.62240007487e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 3.00317804652e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -4.09769995713e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DIIs error 8.25971398682e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Delta Etot -3.22302184941e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DIIs error 1.31693279684e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Delta Etot -2.54374299402e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Total Energy has converged to -2.54374299e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3169328e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot 0.000106876037705\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.00031558601166\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.00235284545869\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 2.08700287221e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -2.49285463383e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 1.08550543488e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -2.6223290206e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 3.00317800834e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -4.09748679431e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 8.25971400102e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -3.22728510582e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 1.31693241974e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -2.47268872045e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy has converged to -2.47268872e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693242e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -3437,17 +3437,17 @@
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
       "T00 ERR ...     16      0   +1.7110608067\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00699744426794\r\n",
-      "\t\t dy=0.00987002179614\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00699744426793\r\n",
+      "\t\t dy=0.00987002179615\r\n",
       "\t\t dz=-0.00920995433495\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DFT calculation took 1.778437777 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DFT calculation took 1.883781221 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -3462,26 +3462,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215366 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516\r\n",
@@ -3501,8 +3501,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.551641 DQP = -10.551825 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.825202 DQP = -0.825580 \r\n",
@@ -3521,25 +3521,25 @@
       "T00 ERR ...   Level =   14 PQP = +1.184423 DQP = +1.189876 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.185290 DQP = +1.289399 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.932946 DQP = +1.946737 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 GW calculation took 0.132630882 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44- Davidson ran for 0.007754496secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 GW calculation took 0.13843659 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48- Davidson ran for 0.007820734secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.665683099748 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.665683099747 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.774993919837 eV  lamdba = +105.31 nm <FT> = +23.0191 <K_d> = -11.2441\r\n",
       "T00 ERR ...    \r\n",
@@ -3560,28 +3560,28 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +14.350510850864 eV  lamdba = +86.41 nm <FT> = +22.8512 <K_d> = -8.5007\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44- Davidson ran for 0.008062299secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48- Davidson ran for 0.008004109secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.885549497860 eV  lamdba = +89.30 nm <FT> = +21.2565 <K_x> = +1.0501 <K_d> = -8.4211\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5170 dy = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 99.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.922940673030 eV  lamdba = +89.06 nm <FT> = +21.2950 <K_x> = +1.0609 <K_d> = -8.4329\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2393 dy = -0.6283 dz = -0.4921 |d|^2 = +0.6942 f = +0.2368\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2393 dy = +0.6283 dz = +0.4921 |d|^2 = +0.6942 f = +0.2368\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 99.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.951056700174 eV  lamdba = +88.88 nm <FT> = +21.3243 <K_x> = +1.1321 <K_d> = -8.5054\r\n",
@@ -3589,7 +3589,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 99.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.588375602346 eV  lamdba = +85.00 nm <FT> = +22.7977 <K_x> = +0.2774 <K_d> = -8.4867\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1094 dy = -0.0315 dz = +0.0353 |d|^2 = +0.0142 f = +0.0051\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1094 dy = +0.0315 dz = -0.0353 |d|^2 = +0.0142 f = +0.0051\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 58.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.611884246654 eV  lamdba = +84.86 nm <FT> = +22.8232 <K_x> = +0.2741 <K_d> = -8.4854\r\n",
@@ -3602,52 +3602,52 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0255 dy = -0.0025 dz = +0.0434 |d|^2 = +0.0025 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +14.985587006341 eV  lamdba = +82.75 nm <FT> = +22.8504 <K_x> = +0.7057 <K_d> = -8.5705\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0094 dy = -0.0298 dz = -0.0090 |d|^2 = +0.0011 f = +0.0004\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +16.009228355993 eV  lamdba = +77.46 nm <FT> = +23.1898 <K_x> = +2.2410 <K_d> = -9.4215\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9436 dy = -0.9034 dz = +0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.024580356911 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.024580356910 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 BSE calculation took 0.018384372 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 BSE calculation took 0.018473436 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0001193903899\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001029655844\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 --Total Energy all regions -39.73109965\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 --Total Energy all regions -39.73109965\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -3657,10 +3657,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0058 -0.0022 -0.0061\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0056 -0.0018 +0.0008\r\n",
@@ -3714,74 +3714,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.14677432\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.219658442692\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.1826940559\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.128764565669\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Delta Etot -0.0359197359127\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.1991688244\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.079338018363\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Delta Etot -0.0164747684455\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.2298305277\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.0296198858708\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Delta Etot -0.030661703319\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2297226299\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 0.0311999755746\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot 0.000107897781817\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.232074057\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 0.000319005894121\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -0.00235142707851\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743119\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 2.08042244073e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -2.54917409848e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743122\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 1.08535260726e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -2.55070631283e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 3.02455666652e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -4.09180245242e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 8.29597300923e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -3.2684965845e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 1.36679527732e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -2.65032440439e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy has converged to -2.6503244e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36679528e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Final Single Point Energy -40.2320743126 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Final Local Exc contribution -5.1843025672 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.14677432\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.219658442692\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.1826940559\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.128764565669\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.0359197359127\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.1991688244\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.079338018363\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.0164747684455\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2298305277\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.0296198858708\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.030661703319\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2297226299\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.0311999755746\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot 0.000107897781874\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.232074057\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.000319005894133\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.00235142707851\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743119\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 2.08042244112e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -2.54917381426e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743122\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 1.08535260649e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -2.55042209574e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 3.02455664433e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -4.09229983234e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 8.29597264813e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -3.26707549902e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 1.36676896304e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -2.64321897703e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy has converged to -2.64321898e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36676896e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Final Single Point Energy -40.2320743126 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Final Local Exc contribution -5.1843025672 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1480530314\r\n",
@@ -3801,17 +3801,17 @@
       "T00 ERR ...     14      0   +1.0898638092\r\n",
       "T00 ERR ...     15      0   +1.0916778626\r\n",
       "T00 ERR ...     16      0   +1.7119905785\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.011273463217\r\n",
-      "\t\t dy=0.0290091967915\r\n",
-      "\t\t dz=-0.0123141534072\r\n",
+      "\t\t dy=0.0290091967914\r\n",
+      "\t\t dz=-0.0123141534073\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DFT calculation took 1.783542502 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DFT calculation took 1.88457634 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -3826,26 +3826,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215441 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507\r\n",
@@ -3865,8 +3865,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550701 DQP = -10.550886 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824221 DQP = -0.824634 \r\n",
@@ -3885,23 +3885,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185321 DQP = +1.191196 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.186715 DQP = +1.289759 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933716 DQP = +1.947538 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 GW calculation took 0.129033329 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46- Davidson ran for 0.007641125secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 GW calculation took 0.144067195 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51- Davidson ran for 0.007748558secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.619603174146 eV  lamdba = +106.72 nm <FT> = +22.8814 <K_d> = -11.2618\r\n",
       "T00 ERR ...    \r\n",
@@ -3911,9 +3911,9 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.865605923801 eV  lamdba = +104.50 nm <FT> = +22.4625 <K_d> = -10.5969\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.686164683382 eV  lamdba = +90.60 nm <FT> = +22.2624 <K_d> = -8.5762\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.686164683381 eV  lamdba = +90.60 nm <FT> = +22.2624 <K_d> = -8.5762\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.776237527110 eV  lamdba = +90.01 nm <FT> = +22.3089 <K_d> = -8.5327\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.776237527109 eV  lamdba = +90.01 nm <FT> = +22.3089 <K_d> = -8.5327\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.920043439218 eV  lamdba = +89.08 nm <FT> = +22.3804 <K_d> = -8.4604\r\n",
       "T00 ERR ...    \r\n",
@@ -3925,27 +3925,27 @@
       "T00 ERR ...   T =   10 Omega = +14.358765186901 eV  lamdba = +86.36 nm <FT> = +22.8525 <K_d> = -8.4937\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46- Davidson ran for 0.011238007secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51- Davidson ran for 0.008273576secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.853532391813 eV  lamdba = +89.51 nm <FT> = +21.2270 <K_x> = +1.0021 <K_d> = -8.3756\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5199 dy = -0.4558 dz = +0.3451 |d|^2 = +0.5971 f = +0.2027\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 99.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.911334530855 eV  lamdba = +89.14 nm <FT> = +21.2962 <K_x> = +1.0487 <K_d> = -8.4336\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.911334530854 eV  lamdba = +89.14 nm <FT> = +21.2962 <K_x> = +1.0487 <K_d> = -8.4336\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2448 dy = -0.6230 dz = -0.4810 |d|^2 = +0.6795 f = +0.2316\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.6%\r\n",
       "T00 ERR ... \r\n",
@@ -3957,7 +3957,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1529 dy = -0.0502 dz = +0.0252 |d|^2 = +0.0265 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.603053905139 eV  lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.603053905138 eV  lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0385 dy = +0.1014 dz = +0.1684 |d|^2 = +0.0401 f = +0.0144\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 56.7%\r\n",
       "T00 ERR ... \r\n",
@@ -3965,7 +3965,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0961 dy = -0.0026 dz = +0.0759 |d|^2 = +0.0150 f = +0.0054\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.982533297411 eV  lamdba = +82.76 nm <FT> = +22.8486 <K_x> = +0.7042 <K_d> = -8.5702\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.982533297410 eV  lamdba = +82.76 nm <FT> = +22.8486 <K_x> = +0.7042 <K_d> = -8.5702\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0429 dy = -0.0570 dz = -0.0722 |d|^2 = +0.0103 f = +0.0038\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.000944926913 eV  lamdba = +82.66 nm <FT> = +22.8816 <K_x> = +0.6835 <K_d> = -8.5641\r\n",
@@ -3976,45 +3976,45 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9382 dy = +0.8768 dz = -0.5418 |d|^2 = +1.9427 f = +0.7616\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 58.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.029823152366 eV  lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2960 <K_d> = -9.4906\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.029823152365 eV  lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2960 <K_d> = -9.4906\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 BSE calculation took 0.021457239 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 BSE calculation took 0.018538828 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0005315652092\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001441830663\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 --Total Energy all regions -39.72152455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 --Total Energy all regions -39.72152455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -4024,10 +4024,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0076 -0.0006 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0078 +0.0004 +0.0004\r\n",
@@ -4081,74 +4081,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.1461104361\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.219657090107\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.1820291538\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.128764191557\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.0359187177227\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.1985034856\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.0793380177009\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.016474331752\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2291644176\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.0296232169398\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.0306609320061\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2290565164\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.0312032228138\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot 0.000107901128757\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314078768\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.000319032567245\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.00235136040769\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081318\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 2.06134472018e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -2.5496924394e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081321\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 1.08375740438e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -2.48547848969e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 3.25965790127e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -3.9883474301e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 8.88688272319e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -3.90727450394e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 1.37598343722e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -2.8492763704e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy has converged to -2.84927637e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37598344e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Final Single Point Energy -40.2314081325 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Final Local Exc contribution -5.18429843973 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.1461104361\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.219657090107\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.1820291538\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.128764191557\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot -0.0359187177227\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.1985034856\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.0793380177009\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot -0.0164743317519\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.2291644176\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.0296232169398\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot -0.0306609320061\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.2290565164\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.0312032228138\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot 0.000107901128729\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314078768\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 0.000319032567273\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -0.00235136040764\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081318\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 2.06134472288e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -2.54969222624e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081321\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 1.08375740893e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -2.48633114097e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 3.25965797118e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -3.98763688736e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 8.88688292245e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -3.90940613215e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 1.37598139638e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -2.87769807983e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3759814e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Final Single Point Energy -40.2314081325 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Final Local Exc contribution -5.18429843973 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479923570\r\n",
@@ -4168,17 +4168,17 @@
       "T00 ERR ...     14      0   +1.0901107966\r\n",
       "T00 ERR ...     15      0   +1.0920241228\r\n",
       "T00 ERR ...     16      0   +1.7120593565\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0150025182632\r\n",
       "\t\t dy=0.0336860379671\r\n",
       "\t\t dz=-0.0134526153688\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DFT calculation took 1.783882142 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DFT calculation took 1.889823204 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -4193,26 +4193,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215481 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -4232,8 +4232,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550643 DQP = -10.550828 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824156 DQP = -0.824587 \r\n",
@@ -4252,63 +4252,63 @@
       "T00 ERR ...   Level =   14 PQP = +1.185456 DQP = +1.191534 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187121 DQP = +1.289775 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933756 DQP = +1.947586 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 GW calculation took 0.134479207 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49- Davidson ran for 0.007488587secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 GW calculation took 0.139022052 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53- Davidson ran for 0.007554583secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.603127102382 eV  lamdba = +106.87 nm <FT> = +22.8275 <K_d> = -11.2244\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.766167613176 eV  lamdba = +105.39 nm <FT> = +22.9570 <K_d> = -11.1909\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.766167613177 eV  lamdba = +105.39 nm <FT> = +22.9570 <K_d> = -11.1909\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.816411199883 eV  lamdba = +104.94 nm <FT> = +22.4167 <K_d> = -10.6003\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.816411199884 eV  lamdba = +104.94 nm <FT> = +22.4167 <K_d> = -10.6003\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.874668606378 eV  lamdba = +104.42 nm <FT> = +22.4735 <K_d> = -10.5988\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.667861989886 eV  lamdba = +90.72 nm <FT> = +22.2529 <K_d> = -8.5851\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.667861989887 eV  lamdba = +90.72 nm <FT> = +22.2529 <K_d> = -8.5851\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.763161924050 eV  lamdba = +90.10 nm <FT> = +22.3021 <K_d> = -8.5389\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.932456841192 eV  lamdba = +89.00 nm <FT> = +22.3883 <K_d> = -8.4558\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.932456841193 eV  lamdba = +89.00 nm <FT> = +22.3883 <K_d> = -8.4558\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    8 Omega = +14.135966276687 eV  lamdba = +87.72 nm <FT> = +22.7404 <K_d> = -8.6044\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.222665296472 eV  lamdba = +87.18 nm <FT> = +22.8412 <K_d> = -8.6185\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.366470176068 eV  lamdba = +86.31 nm <FT> = +22.8589 <K_d> = -8.4924\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.366470176069 eV  lamdba = +86.31 nm <FT> = +22.8589 <K_d> = -8.4924\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 61.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49- Davidson ran for 0.008393591secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53- Davidson ran for 0.008444547secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.844365793551 eV  lamdba = +89.57 nm <FT> = +21.2221 <K_x> = +0.9871 <K_d> = -8.3648\r\n",
+      "T00 ERR ...   S =    1 Omega = +13.844365793552 eV  lamdba = +89.57 nm <FT> = +21.2221 <K_x> = +0.9871 <K_d> = -8.3648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.8%\r\n",
       "T00 ERR ... \r\n",
@@ -4316,72 +4316,72 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2211 dy = +0.6235 dz = +0.4776 |d|^2 = +0.6657 f = +0.2268\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.962496962031 eV  lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1752 <K_d> = -8.5648\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.962496962032 eV  lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1752 <K_d> = -8.5648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6219 dy = -0.2945 dz = +0.6416 |d|^2 = +0.8850 f = +0.3027\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.556199454884 eV  lamdba = +85.19 nm <FT> = +22.7280 <K_x> = +0.3296 <K_d> = -8.5013\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.556199454885 eV  lamdba = +85.19 nm <FT> = +22.7280 <K_x> = +0.3296 <K_d> = -8.5013\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1630 dy = +0.0599 dz = -0.0313 |d|^2 = +0.0311 f = +0.0111\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 75.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601670280806 eV  lamdba = +84.92 nm <FT> = +22.7896 <K_x> = +0.3120 <K_d> = -8.5000\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0473 dy = +0.1157 dz = +0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0473 dy = -0.1157 dz = -0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 58.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.633252657788 eV  lamdba = +84.74 nm <FT> = +22.8438 <K_x> = +0.2777 <K_d> = -8.4882\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.633252657789 eV  lamdba = +84.74 nm <FT> = +22.8438 <K_x> = +0.2777 <K_d> = -8.4882\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1132 dy = +0.0127 dz = -0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.987794406127 eV  lamdba = +82.73 nm <FT> = +22.8521 <K_x> = +0.7062 <K_d> = -8.5705\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0528 dy = +0.0773 dz = +0.0688 |d|^2 = +0.0135 f = +0.0050\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0528 dy = -0.0773 dz = -0.0688 |d|^2 = +0.0135 f = +0.0050\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.009516911839 eV  lamdba = +82.61 nm <FT> = +22.8976 <K_x> = +0.6730 <K_d> = -8.5611\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0278 dy = +0.0470 dz = -0.0334 |d|^2 = +0.0041 f = +0.0015\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 66.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +16.000038454809 eV  lamdba = +77.50 nm <FT> = +23.1718 <K_x> = +2.1983 <K_d> = -9.3700\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9151 dy = -0.8760 dz = +0.5650 |d|^2 = +1.9241 f = +0.7542\r\n",
+      "T00 ERR ...   S =    9 Omega = +16.000038454810 eV  lamdba = +77.50 nm <FT> = +23.1718 <K_x> = +2.1983 <K_d> = -9.3700\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9151 dy = +0.8760 dz = -0.5650 |d|^2 = +1.9241 f = +0.7542\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 59.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031040524095 eV  lamdba = +77.35 nm <FT> = +23.2236 <K_x> = +2.2792 <K_d> = -9.4717\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4309 dy = +1.0685 dz = +0.8476 |d|^2 = +2.0457 f = +0.8035\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 BSE calculation took 0.018356844 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 BSE calculation took 0.018494265 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 CG: #iterations: 5, estimated error: 3.94306387928e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 CG: #iterations: 5, estimated error: 3.94306387925e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0006914774473\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001601742901\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 --Total Energy all regions -39.72103533\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 --Inter Region SCF Iteration 4 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 --Total Energy all regions -39.72103533\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 --Inter Region SCF Iteration 4 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -4391,10 +4391,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0084 +0.0002 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0087 +0.0017 +0.0002\r\n",
@@ -4448,74 +4448,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.1458598207\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.219656742681\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.18177831\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.128764129509\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.0359184893321\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.1982525566\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.0793380371981\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.0164742465678\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.2289133259\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.0296216588801\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.0306607692472\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.2288054327\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.0312016728405\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot 0.000107893193899\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.2311567742\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.000318998771133\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.00235134156119\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570292\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 2.05176369581e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -2.54942150946e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570294\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 1.08288602382e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -2.45712783453e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 3.38123572439e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -3.93569621338e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 9.015587982e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -4.23199253419e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 1.37149051907e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -2.9487523534e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37149052e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Final Single Point Energy -40.2311570298 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Final Local Exc contribution -5.1842972773 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.1458598207\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.219656742681\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.18177831\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.128764129509\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0359184893321\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.1982525566\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.0793380371981\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0164742465678\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2289133259\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.0296216588801\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0306607692472\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2288054327\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.0312016728405\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot 0.000107893193906\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311567742\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.000318998771172\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0023513415612\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570292\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 2.05176369504e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -2.54942094102e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570294\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 1.08288602213e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -2.45734099735e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 3.38123570729e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -3.93598043047e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 9.01558783391e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -4.23341361966e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DIIs error 1.37150487947e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Delta Etot -2.91322521662e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Total Energy has converged to -2.91322522e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37150488e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Final Single Point Energy -40.2311570298 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Final Local Exc contribution -5.1842972773 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479683078\r\n",
@@ -4535,17 +4535,17 @@
       "T00 ERR ...     14      0   +1.0902661920\r\n",
       "T00 ERR ...     15      0   +1.0920981492\r\n",
       "T00 ERR ...     16      0   +1.7120862101\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0171961071928\r\n",
-      "\t\t dy=0.03485178662\r\n",
+      "\t\t dy=0.0348517866199\r\n",
       "\t\t dz=-0.0139232613618\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DFT calculation took 1.802320785 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DFT calculation took 1.897710287 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -4560,26 +4560,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215499 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -4599,8 +4599,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550618 DQP = -10.550803 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824131 DQP = -0.824570 \r\n",
@@ -4619,29 +4619,29 @@
       "T00 ERR ...   Level =   14 PQP = +1.185570 DQP = +1.191547 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187236 DQP = +1.289789 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933779 DQP = +1.947610 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 GW calculation took 0.132135084 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51- Davidson ran for 0.0075437secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 GW calculation took 0.139436071 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56- Davidson ran for 0.007657386secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.596180714271 eV  lamdba = +106.93 nm <FT> = +22.8066 <K_d> = -11.2105\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.766968309094 eV  lamdba = +105.38 nm <FT> = +22.9498 <K_d> = -11.1829\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.821827371795 eV  lamdba = +104.89 nm <FT> = +22.4523 <K_d> = -10.6305\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.821827371796 eV  lamdba = +104.89 nm <FT> = +22.4523 <K_d> = -10.6305\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875782489345 eV  lamdba = +104.41 nm <FT> = +22.4654 <K_d> = -10.5896\r\n",
       "T00 ERR ...    \r\n",
@@ -4659,32 +4659,32 @@
       "T00 ERR ...   T =   10 Omega = +14.370760772512 eV  lamdba = +86.29 nm <FT> = +22.8625 <K_d> = -8.4918\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51- Davidson ran for 0.008260383secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56- Davidson ran for 0.008269144secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.841018751955 eV  lamdba = +89.59 nm <FT> = +21.2211 <K_x> = +0.9816 <K_d> = -8.3617\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.902573923801 eV  lamdba = +89.19 nm <FT> = +21.2948 <K_x> = +1.0336 <K_d> = -8.4258\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2054 dy = +0.6244 dz = +0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.902573923802 eV  lamdba = +89.19 nm <FT> = +21.2948 <K_x> = +1.0336 <K_d> = -8.4258\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2054 dy = -0.6244 dz = -0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.964478239547 eV  lamdba = +88.80 nm <FT> = +21.3551 <K_x> = +1.1809 <K_d> = -8.5715\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6221 dy = +0.3073 dz = -0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6221 dy = -0.3073 dz = +0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.553151723761 eV  lamdba = +85.20 nm <FT> = +22.7212 <K_x> = +0.3347 <K_d> = -8.5027\r\n",
@@ -4692,11 +4692,11 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601354343641 eV  lamdba = +84.92 nm <FT> = +22.7856 <K_x> = +0.3181 <K_d> = -8.5023\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0476 dy = +0.1230 dz = +0.2068 |d|^2 = +0.0602 f = +0.0215\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0476 dy = -0.1230 dz = -0.2068 |d|^2 = +0.0602 f = +0.0215\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 59.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.635546274387 eV  lamdba = +84.73 nm <FT> = +22.8459 <K_x> = +0.2781 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1179 dy = -0.0200 dz = +0.0860 |d|^2 = +0.0217 f = +0.0078\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1179 dy = +0.0200 dz = -0.0860 |d|^2 = +0.0217 f = +0.0078\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.989501459370 eV  lamdba = +82.72 nm <FT> = +22.8533 <K_x> = +0.7066 <K_d> = -8.5704\r\n",
@@ -4713,42 +4713,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031470675674 eV  lamdba = +77.35 nm <FT> = +23.2242 <K_x> = +2.2784 <K_d> = -9.4711\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4228 dy = -1.0702 dz = -0.8490 |d|^2 = +2.0448 f = +0.8031\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 BSE calculation took 0.018354599 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 BSE calculation took 0.018511886 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 CG: #iterations: 5, estimated error: 1.82320981151e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 CG: #iterations: 5, estimated error: 1.82320981154e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007586913405\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001668956795\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Writing checkpoint to checkpoint_iter_4.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Writing checkpoint to checkpoint_iter_4.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 --Total Energy all regions -39.72084001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 --Inter Region SCF Iteration 5 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Region:polarregion 1 is not converged deltaE=6.72138932e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 --Total Energy all regions -39.72084001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 --Inter Region SCF Iteration 5 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -4758,10 +4758,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0087 +0.0007 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0091 +0.0023 +0.0000\r\n",
@@ -4815,74 +4815,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Total Energy -40.1457508062\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 DIIs error 0.219656634866\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.1816692356\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.128764122054\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.0359184293979\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.1981434648\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.0793380500478\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.016474229221\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2288041953\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.0296202360613\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.0306607304651\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2286963076\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.0312002643586\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot 0.000107887675938\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310476427\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.000318973655858\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.00235133507844\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478976\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 2.04716167367e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -2.54919804377e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478978\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 1.08244856165e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -2.44298803409e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478982\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 3.44413812205e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -3.91011667489e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 9.06044451721e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -4.391154107e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 1.36764879782e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -3.04112290905e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3676488e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Final Single Point Energy -40.2310478983 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Final Local Exc contribution -5.18429688777 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.1457508062\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.219656634866\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.1816692356\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.128764122054\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Delta Etot -0.0359184293979\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.1981434648\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.0793380500478\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Delta Etot -0.016474229221\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.2288041953\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.0296202360613\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Delta Etot -0.0306607304652\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2286963076\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 0.0312002643586\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot 0.00010788767608\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310476427\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 0.000318973655903\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -0.00235133507854\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478976\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 2.04716167388e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -2.5491976885e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478978\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 1.08244856224e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -2.44298803409e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478982\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 3.44413813733e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -3.91018772916e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 9.06044468129e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -4.391154107e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 1.36763326265e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -3.00559577227e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763326e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Final Single Point Energy -40.2310478983 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Final Local Exc contribution -5.18429688777 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479575567\r\n",
@@ -4902,17 +4902,17 @@
       "T00 ERR ...     14      0   +1.0903483338\r\n",
       "T00 ERR ...     15      0   +1.0921146081\r\n",
       "T00 ERR ...     16      0   +1.7120980743\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0183319173687\r\n",
       "\t\t dy=0.0351817247363\r\n",
       "\t\t dz=-0.014130630526\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DFT calculation took 1.783492825 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DFT calculation took 1.884971797 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -4927,26 +4927,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215507 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -4966,8 +4966,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550607 DQP = -10.550793 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824121 DQP = -0.824562 \r\n",
@@ -4986,23 +4986,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185652 DQP = +1.191529 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187269 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933784 DQP = +1.947615 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 GW calculation took 0.132032734 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53- Davidson ran for 0.007482846secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 GW calculation took 0.136349934 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58- Davidson ran for 0.008260609secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.593064717768 eV  lamdba = +106.96 nm <FT> = +22.7976 <K_d> = -11.2046\r\n",
       "T00 ERR ...    \r\n",
@@ -5012,41 +5012,41 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875650160854 eV  lamdba = +104.42 nm <FT> = +22.4582 <K_d> = -10.5826\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.658721174986 eV  lamdba = +90.78 nm <FT> = +22.2481 <K_d> = -8.5894\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.658721174985 eV  lamdba = +90.78 nm <FT> = +22.2481 <K_d> = -8.5894\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.753158477043 eV  lamdba = +90.16 nm <FT> = +22.2968 <K_d> = -8.5437\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.940927567409 eV  lamdba = +88.95 nm <FT> = +22.3937 <K_d> = -8.4528\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.130538416836 eV  lamdba = +87.75 nm <FT> = +22.7328 <K_d> = -8.6022\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.130538416837 eV  lamdba = +87.75 nm <FT> = +22.7328 <K_d> = -8.6022\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.225578813985 eV  lamdba = +87.17 nm <FT> = +22.8416 <K_d> = -8.6161\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.372864641927 eV  lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.372864641928 eV  lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 58.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53- Davidson ran for 0.008213646secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58- Davidson ran for 0.009859562secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839645778677 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9794 <K_d> = -8.3606\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.901164503551 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.901164503550 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
@@ -5059,18 +5059,18 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601240001630 eV  lamdba = +84.92 nm <FT> = +22.7837 <K_x> = +0.3209 <K_d> = -8.5034\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0470 dy = -0.1265 dz = -0.2119 |d|^2 = +0.0631 f = +0.0226\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0470 dy = +0.1265 dz = +0.2119 |d|^2 = +0.0631 f = +0.0226\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.636602211576 eV  lamdba = +84.72 nm <FT> = +22.8470 <K_x> = +0.2780 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1196 dy = +0.0241 dz = -0.0843 |d|^2 = +0.0220 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1196 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990202851424 eV  lamdba = +82.72 nm <FT> = +22.8539 <K_x> = +0.7066 <K_d> = -8.5703\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0544 dy = -0.0860 dz = -0.0619 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0544 dy = +0.0860 dz = +0.0619 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.013857674057 eV  lamdba = +82.59 nm <FT> = +22.9052 <K_x> = +0.6681 <K_d> = -8.5594\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0207 dy = -0.0445 dz = +0.0319 |d|^2 = +0.0034 f = +0.0013\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0207 dy = +0.0445 dz = -0.0319 |d|^2 = +0.0034 f = +0.0013\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 69.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.999217943457 eV  lamdba = +77.50 nm <FT> = +23.1691 <K_x> = +2.1906 <K_d> = -9.3604\r\n",
@@ -5080,42 +5080,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031660197433 eV  lamdba = +77.35 nm <FT> = +23.2247 <K_x> = +2.2789 <K_d> = -9.4719\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 BSE calculation took 0.018244695 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 BSE calculation took 0.020690729 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 CG: #iterations: 4, estimated error: 2.79197056175e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 CG: #iterations: 4, estimated error: 2.7919705617e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007888332959\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.00169909875\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Writing checkpoint to checkpoint_iter_5.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575395e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 --Total Energy all regions -39.72075119\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 --Inter Region SCF Iteration 6 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Writing checkpoint to checkpoint_iter_5.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575394e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 --Total Energy all regions -39.72075119\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 --Inter Region SCF Iteration 6 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -5125,10 +5125,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0088 +0.0009 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0093 +0.0026 -0.0000\r\n",
@@ -5182,74 +5182,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.1456999885\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.219656595376\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.1816183995\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.128764123013\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.0359184109961\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.1980926253\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.0793380568514\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.0164742257879\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2287533453\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.0296194045295\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.0306607200513\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2286454607\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.031199442009\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot 0.000107884684716\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309967932\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.00031895974361\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.00235133250543\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309970481\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 2.04495632834e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -2.54907241981e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309970483\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 1.08223442282e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -2.43524311827e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 3.47373807246e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -3.89981380522e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DIIs error 9.07910967101e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Delta Etot -4.47357706435e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Total Energy -40.2309970488\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DIIs error 1.36524973043e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Delta Etot -2.91322521662e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Total Energy has converged to -2.91322522e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524973e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Final Single Point Energy -40.2309970488 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Final Local Exc contribution -5.18429673679 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.1456999885\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.219656595376\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.1816183995\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.128764123013\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.0359184109961\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.1980926253\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.0793380568514\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.0164742257879\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2287533453\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.0296194045295\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.0306607200513\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2286454607\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.031199442009\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot 0.000107884684716\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309967932\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.000318959743589\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.00235133250545\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970481\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 2.04495632829e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -2.54907277508e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970483\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 1.08223442408e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -2.43417730417e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 3.47373809631e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -3.90059540223e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 9.07910970967e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -4.46647163699e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Total Energy -40.2309970488\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DIIs error 1.36524774641e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Delta Etot -2.95585778076e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524775e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Final Single Point Energy -40.2309970488 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Final Local Exc contribution -5.18429673679 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479524769\r\n",
@@ -5269,17 +5269,17 @@
       "T00 ERR ...     14      0   +1.0903893072\r\n",
       "T00 ERR ...     15      0   +1.0921185208\r\n",
       "T00 ERR ...     16      0   +1.7121036372\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0188937217358\r\n",
       "\t\t dy=0.035289848783\r\n",
       "\t\t dz=-0.0142242586416\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DFT calculation took 1.791447578 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DFT calculation took 1.880276047 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -5294,26 +5294,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215511 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -5333,8 +5333,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550602 DQP = -10.550788 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824116 DQP = -0.824559 \r\n",
@@ -5353,23 +5353,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185687 DQP = +1.191528 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187296 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933786 DQP = +1.947617 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 GW calculation took 0.13168014 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56- Davidson ran for 0.010490099secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 GW calculation took 0.137455906 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1- Davidson ran for 0.00951518secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.591622701921 eV  lamdba = +106.97 nm <FT> = +22.7934 <K_d> = -11.2018\r\n",
       "T00 ERR ...    \r\n",
@@ -5385,29 +5385,29 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.942229649741 eV  lamdba = +88.94 nm <FT> = +22.3946 <K_d> = -8.4523\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.130018412425 eV  lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.130018412426 eV  lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226017803698 eV  lamdba = +87.16 nm <FT> = +22.8417 <K_d> = -8.6157\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.373871220742 eV  lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.373871220743 eV  lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 57.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56- Davidson ran for 0.008272854secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1- Davidson ran for 0.008334168secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839021873090 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9784 <K_d> = -8.3602\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915\r\n",
@@ -5418,7 +5418,7 @@
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.965874301220 eV  lamdba = +88.79 nm <FT> = +21.3569 <K_x> = +1.1849 <K_d> = -8.5759\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3166 dz = +0.6421 |d|^2 = +0.8999 f = +0.3079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3166 dz = -0.6421 |d|^2 = +0.8999 f = +0.3079\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551521590708 eV  lamdba = +85.21 nm <FT> = +22.7172 <K_x> = +0.3379 <K_d> = -8.5036\r\n",
@@ -5426,63 +5426,63 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601199370555 eV  lamdba = +84.92 nm <FT> = +22.7829 <K_x> = +0.3222 <K_d> = -8.5039\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0465 dy = +0.1282 dz = +0.2142 |d|^2 = +0.0645 f = +0.0231\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0465 dy = -0.1282 dz = -0.2142 |d|^2 = +0.0645 f = +0.0231\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637094842539 eV  lamdba = +84.72 nm <FT> = +22.8476 <K_x> = +0.2779 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1202 dy = -0.0262 dz = +0.0832 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1202 dy = +0.0262 dz = -0.0832 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990522848015 eV  lamdba = +82.72 nm <FT> = +22.8541 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0542 dy = -0.0870 dz = -0.0606 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014389990470 eV  lamdba = +82.59 nm <FT> = +22.9061 <K_x> = +0.6675 <K_d> = -8.5592\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0192 dy = +0.0442 dz = -0.0312 |d|^2 = +0.0033 f = +0.0012\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014389990471 eV  lamdba = +82.59 nm <FT> = +22.9061 <K_x> = +0.6675 <K_d> = -8.5592\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0192 dy = -0.0442 dz = +0.0312 |d|^2 = +0.0033 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.999102976035 eV  lamdba = +77.50 nm <FT> = +23.1687 <K_x> = +2.1895 <K_d> = -9.3590\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.999102976036 eV  lamdba = +77.50 nm <FT> = +23.1687 <K_x> = +2.1895 <K_d> = -9.3590\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8962 dy = -0.8748 dz = +0.5851 |d|^2 = +1.9108 f = +0.7490\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031749344903 eV  lamdba = +77.35 nm <FT> = +23.2249 <K_x> = +2.2793 <K_d> = -9.4725\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4357 dy = +1.0789 dz = +0.8320 |d|^2 = +2.0461 f = +0.8037\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 BSE calculation took 0.021329569 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 BSE calculation took 0.020476852 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 CG: #iterations: 3, estimated error: 4.09466171242e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 CG: #iterations: 3, estimated error: 4.09466171205e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008027741751\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001713039629\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Writing checkpoint to checkpoint_iter_6.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139745e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807228\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 --Total Energy all regions -39.72070933\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 --Inter Region SCF Iteration 7 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Writing checkpoint to checkpoint_iter_6.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139743e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 --Total Energy all regions -39.72070933\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 --Inter Region SCF Iteration 7 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -5492,10 +5492,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0010 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -5549,74 +5549,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Total Energy -40.1456786595\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 DIIs error 0.219656579317\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Total Energy -40.1815970641\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 DIIs error 0.128764124506\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Delta Etot -0.0359184046257\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Total Energy -40.1980712894\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 DIIs error 0.079338060238\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Delta Etot -0.0164742252934\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2287320064\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 0.0296189713791\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -0.0306607169967\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2286241232\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 0.0311990138352\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot 0.000107883174337\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309754546\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 0.000318952654866\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -0.00235133140116\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757095\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 2.0439022111e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -2.54900754726e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757098\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 1.08213101672e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -2.43225883878e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 3.48776078786e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -3.89427157188e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 9.08746728543e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -4.49560388915e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 1.36398947213e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -2.99849034491e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36398947e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Final Single Point Energy -40.2309757102 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Final Local Exc contribution -5.18429667271 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Total Energy -40.1456786595\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 DIIs error 0.219656579317\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Total Energy -40.1815970641\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 DIIs error 0.128764124506\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Delta Etot -0.0359184046258\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Total Energy -40.1980712894\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 DIIs error 0.079338060238\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Delta Etot -0.0164742252933\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2287320064\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 0.0296189713791\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -0.0306607169967\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2286241232\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 0.0311990138352\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot 0.000107883174238\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309754546\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 0.000318952654853\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -0.00235133140112\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757095\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 2.04390221078e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -2.5490073341e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757098\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 1.08213101408e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -2.43261411015e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 3.48776073997e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -3.89348997487e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 9.08746724804e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -4.50128823104e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 1.36400023439e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -2.96296320812e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy has converged to -2.96296321e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400023e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Final Single Point Energy -40.2309757102 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Final Local Exc contribution -5.18429667271 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479503288\r\n",
@@ -5636,17 +5636,17 @@
       "T00 ERR ...     14      0   +1.0904089753\r\n",
       "T00 ERR ...     15      0   +1.0921192259\r\n",
       "T00 ERR ...     16      0   +1.7121060048\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.019166430632\r\n",
       "\t\t dy=0.0353304094202\r\n",
       "\t\t dz=-0.014266790291\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DFT calculation took 1.881628689 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DFT calculation took 1.976197998 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -5661,26 +5661,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215513 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -5700,8 +5700,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550600 DQP = -10.550785 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824114 DQP = -0.824558 \r\n",
@@ -5720,23 +5720,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185697 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289809 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933787 DQP = +1.947618 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 GW calculation took 0.129598228 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58- Davidson ran for 0.007524341secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 GW calculation took 0.136649623 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3- Davidson ran for 0.007655289secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590948138085 eV  lamdba = +106.98 nm <FT> = +22.7914 <K_d> = -11.2005\r\n",
       "T00 ERR ...    \r\n",
@@ -5752,52 +5752,52 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.942847602718 eV  lamdba = +88.93 nm <FT> = +22.3950 <K_d> = -8.4521\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129792949684 eV  lamdba = +87.76 nm <FT> = +22.7316 <K_d> = -8.6018\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129792949683 eV  lamdba = +87.76 nm <FT> = +22.7316 <K_d> = -8.6018\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226230404708 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374359431946 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374359431945 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58- Davidson ran for 0.008208083secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3- Davidson ran for 0.011161974secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838742603869 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9779 <K_d> = -8.3600\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.900151419310 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0291 <K_d> = -8.4230\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1910 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966090966324 eV  lamdba = +88.79 nm <FT> = +21.3572 <K_x> = +1.1855 <K_d> = -8.5766\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3180 dz = +0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551305432774 eV  lamdba = +85.22 nm <FT> = +22.7166 <K_x> = +0.3384 <K_d> = -8.5037\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1701 dy = -0.0698 dz = +0.0436 |d|^2 = +0.0357 f = +0.0127\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601181237015 eV  lamdba = +84.92 nm <FT> = +22.7825 <K_x> = +0.3228 <K_d> = -8.5041\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601181237014 eV  lamdba = +84.92 nm <FT> = +22.7825 <K_x> = +0.3228 <K_d> = -8.5041\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0462 dy = -0.1289 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637336086247 eV  lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637336086246 eV  lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1204 dy = +0.0272 dz = -0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990679940380 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
@@ -5814,42 +5814,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031795871956 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2796 <K_d> = -9.4728\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4390 dy = -1.0806 dz = -0.8282 |d|^2 = +2.0464 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 BSE calculation took 0.018268673 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 BSE calculation took 0.021507331 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 CG: #iterations: 3, estimated error: 2.04896588862e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 CG: #iterations: 3, estimated error: 2.04896588882e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008093249469\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001719590401\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Writing checkpoint to checkpoint_iter_7.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559467e-05 RMS Dmat=0.0006341409488 MaxDmat=0.00365354868\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Region:polarregion 1 is converged deltaE=6.55077184e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 --Total Energy all regions -39.72069171\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 --Inter Region SCF Iteration 8 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Writing checkpoint to checkpoint_iter_7.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559469e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Region:polarregion 1 is converged deltaE=6.550771841e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 --Total Energy all regions -39.72069171\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 --Inter Region SCF Iteration 8 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -5859,10 +5859,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -5916,74 +5916,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.1456674358\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.219656572574\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.1815858382\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.128764125572\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.0359184023832\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.1980600637\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.0793380619141\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.0164742254361\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2287207798\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.0296187555716\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.0306607161757\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2286128974\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.0311988005347\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot 0.000107882427159\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309642283\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.000318949140044\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.00235133091564\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644832\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 2.04339949216e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -2.54897564389e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644835\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 1.08208146484e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -2.43076669904e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644838\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 3.49441974118e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -3.89043464111e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 9.0913321547e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -4.52118342764e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 1.36335337035e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -3.06954461848e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335337e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Final Single Point Energy -40.2309644839 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Final Local Exc contribution -5.18429664439 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.1456674358\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.219656572574\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.1815858382\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.128764125572\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.0359184023832\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.1980600637\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.0793380619141\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.0164742254361\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2287207798\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.0296187555716\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.0306607161757\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2286128974\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.0311988005347\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot 0.000107882427145\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309642283\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.000318949140004\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.00235133091564\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309644832\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 2.04339949262e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -2.54897621232e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309644835\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 1.08208146572e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -2.43041142767e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309644838\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 3.49441974866e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -3.89007936974e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DIIs error 9.09133222303e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Delta Etot -4.52615722679e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DIIs error 1.36338101903e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Delta Etot -2.9487523534e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36338102e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Final Single Point Energy -40.2309644839 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Final Local Exc contribution -5.18429664439 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479491943\r\n",
@@ -6003,17 +6003,17 @@
       "T00 ERR ...     14      0   +1.0904185659\r\n",
       "T00 ERR ...     15      0   +1.0921194594\r\n",
       "T00 ERR ...     16      0   +1.7121072410\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0192977061247\r\n",
       "\t\t dy=0.0353471737007\r\n",
       "\t\t dz=-0.0142862509553\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DFT calculation took 1.779117481 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DFT calculation took 1.885119829 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -6028,26 +6028,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215513 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -6067,8 +6067,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550599 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824113 DQP = -0.824557 \r\n",
@@ -6087,27 +6087,27 @@
       "T00 ERR ...   Level =   14 PQP = +1.185714 DQP = +1.191516 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289807 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 GW calculation took 0.130950724 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1- Davidson ran for 0.007429524secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 GW calculation took 0.140322309 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6- Davidson ran for 0.007509033secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590627550521 eV  lamdba = +106.98 nm <FT> = +22.7905 <K_d> = -11.2000\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590627550520 eV  lamdba = +106.98 nm <FT> = +22.7905 <K_d> = -11.2000\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768399831501 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768399831500 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.826923914522 eV  lamdba = +104.85 nm <FT> = +22.4823 <K_d> = -10.6554\r\n",
       "T00 ERR ...    \r\n",
@@ -6127,27 +6127,27 @@
       "T00 ERR ...   T =   10 Omega = +14.374586671073 eV  lamdba = +86.26 nm <FT> = +22.8659 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1- Davidson ran for 0.008301627secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6- Davidson ran for 0.008255007secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838611776691 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9777 <K_d> = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.899998164265 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.899998164264 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
@@ -6160,14 +6160,14 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601169987715 eV  lamdba = +84.92 nm <FT> = +22.7823 <K_x> = +0.3231 <K_d> = -8.5042\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0460 dy = +0.1293 dz = +0.2158 |d|^2 = +0.0654 f = +0.0234\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1293 dz = -0.2158 |d|^2 = +0.0654 f = +0.0234\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637446478204 eV  lamdba = +84.71 nm <FT> = +22.8480 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0277 dz = +0.0823 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637446478203 eV  lamdba = +84.71 nm <FT> = +22.8480 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0277 dz = -0.0823 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.990749664800 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.990749664799 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0877 dz = +0.0596 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014741423125 eV  lamdba = +82.59 nm <FT> = +22.9067 <K_x> = +0.6671 <K_d> = -8.5591\r\n",
@@ -6181,42 +6181,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031813694298 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 BSE calculation took 0.018293459 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 BSE calculation took 0.018354201 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 CG: #iterations: 2, estimated error: 2.73665623658e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 CG: #iterations: 2, estimated error: 2.73665623748e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008124374894\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001722702944\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Writing checkpoint to checkpoint_iter_8.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497925e-06 RMS Dmat=0.000301043846 MaxDmat=0.00173324349\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Region:polarregion 1 is converged deltaE=3.112542538e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 --Total Energy all regions -39.72068217\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 --Inter Region SCF Iteration 9 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Writing checkpoint to checkpoint_iter_8.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418498003e-06 RMS Dmat=0.0003010438461 MaxDmat=0.001733243491\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Region:polarregion 1 is converged deltaE=3.11254254e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 --Total Energy all regions -39.72068217\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 --Inter Region SCF Iteration 9 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -6226,10 +6226,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -6283,74 +6283,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.145662034\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.219656569436\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.1815804354\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.128764126109\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.035918401391\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.1980546609\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.0793380627148\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.0164742255418\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.2287153768\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.0296186506909\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.0306607158465\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.2286074947\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.0311986969051\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot 0.000107882067439\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.2309588254\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.00031894744451\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.00235133068766\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590803\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 2.0431589475e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -2.54895965668e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590805\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 1.08205769809e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -2.43019826485e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 3.4975992219e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -3.88972409837e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 9.09315466686e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -4.52189397038e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.230959081\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 1.36308101777e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -3.01980662698e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36308102e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Final Single Point Energy -40.230959081 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Final Local Exc contribution -5.18429663115 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Total Energy -40.145662034\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 DIIs error 0.219656569436\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Total Energy -40.1815804354\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 DIIs error 0.128764126109\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Delta Etot -0.035918401391\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Total Energy -40.1980546609\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 DIIs error 0.0793380627148\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Delta Etot -0.0164742255418\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2287153768\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 0.0296186506909\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -0.0306607158465\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2286074947\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 0.0311986969051\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot 0.000107882067461\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309588254\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 0.000318947444581\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -0.0023513306878\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590803\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 2.04315894887e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -2.54895851981e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590805\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 1.08205770034e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -2.43048248194e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 3.49759927458e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -3.88943988128e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 9.09315489352e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -4.52331505585e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.230959081\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 1.36308694222e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -3.07665004584e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy has converged to -3.07665005e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36308694e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Final Single Point Energy -40.230959081 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Final Local Exc contribution -5.18429663115 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479486478\r\n",
@@ -6370,17 +6370,17 @@
       "T00 ERR ...     14      0   +1.0904231683\r\n",
       "T00 ERR ...     15      0   +1.0921195357\r\n",
       "T00 ERR ...     16      0   +1.7121078357\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193606710084\r\n",
       "\t\t dy=0.0353547140009\r\n",
       "\t\t dz=-0.0142953891773\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DFT calculation took 1.7815127 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DFT calculation took 1.87883036 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -6395,26 +6395,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -6434,8 +6434,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -6454,31 +6454,31 @@
       "T00 ERR ...   Level =   14 PQP = +1.185716 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187304 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 GW calculation took 0.130508382 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3- Davidson ran for 0.007471172secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 GW calculation took 0.138532474 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8- Davidson ran for 0.007512623secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590450210929 eV  lamdba = +106.98 nm <FT> = +22.7900 <K_d> = -11.1996\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590450210928 eV  lamdba = +106.98 nm <FT> = +22.7900 <K_d> = -11.1996\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768436915408 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827074595569 eV  lamdba = +104.84 nm <FT> = +22.4832 <K_d> = -10.6561\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +11.875195227654 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748\r\n",
+      "T00 ERR ...   T =    4 Omega = +11.875195227655 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656657594868 eV  lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
@@ -6494,21 +6494,21 @@
       "T00 ERR ...   T =   10 Omega = +14.374676546668 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3- Davidson ran for 0.008286308secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8- Davidson ran for 0.00840619secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838549782372 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9776 <K_d> = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5302 dy = -0.4089 dz = +0.3397 |d|^2 = +0.5638 f = +0.1911\r\n",
@@ -6527,11 +6527,11 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601152862158 eV  lamdba = +84.92 nm <FT> = +22.7822 <K_x> = +0.3232 <K_d> = -8.5043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0460 dy = +0.1295 dz = +0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1295 dz = -0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637499005976 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0280 dz = +0.0821 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0280 dz = -0.0821 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990772476224 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
@@ -6548,42 +6548,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031811994955 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 BSE calculation took 0.018295633 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 BSE calculation took 0.018570259 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 CG: #iterations: 1, estimated error: 4.81073266842e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 CG: #iterations: 1, estimated error: 4.81073266898e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008138909845\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724156439\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Writing checkpoint to checkpoint_iter_9.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.12469431e-06 RMS Dmat=0.0001436156627 MaxDmat=0.00082678158\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 --Total Energy all regions -39.7206776\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 --Inter Region SCF Iteration 10 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Writing checkpoint to checkpoint_iter_9.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694175e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815799\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 --Total Energy all regions -39.7206776\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 --Inter Region SCF Iteration 10 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -6593,10 +6593,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -6650,74 +6650,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Total Energy -40.1456604338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 DIIs error 0.219656568785\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.1815788354\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.128764126716\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.035918401647\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.1980530614\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.0793380631784\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.0164742259409\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2287137776\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.0296185989468\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.0306607162725\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2286058958\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.0311986456688\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot 0.000107881870235\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309572264\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.000318946537659\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.0023513306173\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309574813\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 2.04304566871e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -2.54895027751e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309574815\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 1.08204648148e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -2.42984299348e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309574819\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 3.49909565116e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -3.88915566418e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 9.09400775388e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -4.52686776953e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 1.36295116356e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -3.11217718263e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy has converged to -3.11217718e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36295116e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Final Single Point Energy -40.230957482 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Final Local Exc contribution -5.18429662622 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.1456604338\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.219656568785\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.1815788354\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.128764126716\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.0359184016469\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.1980530614\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.0793380631784\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.016474225941\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2287137776\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.0296185989468\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.0306607162725\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2286058958\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.0311986456688\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot 0.000107881870179\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309572264\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.000318946537718\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.00235133061724\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309574813\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 2.04304566759e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -2.54895056173e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309574815\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 1.08204648209e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -2.42977193921e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309574819\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 3.49909563606e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -3.88929777273e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DIIs error 9.09400752493e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Delta Etot -4.52473614132e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DIIs error 1.36294442679e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Delta Etot -3.07665004584e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Total Energy has converged to -3.07665005e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294443e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Final Single Point Energy -40.230957482 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Final Local Exc contribution -5.18429662622 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479484809\r\n",
@@ -6737,17 +6737,17 @@
       "T00 ERR ...     14      0   +1.0904252837\r\n",
       "T00 ERR ...     15      0   +1.0921194365\r\n",
       "T00 ERR ...     16      0   +1.7121080246\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193908901714\r\n",
       "\t\t dy=0.0353579235205\r\n",
       "\t\t dz=-0.0142991897414\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DFT calculation took 1.78841876 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DFT calculation took 1.881531967 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -6762,26 +6762,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -6801,8 +6801,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -6821,29 +6821,29 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187307 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 GW calculation took 0.135238184 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5- Davidson ran for 0.008685261secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 GW calculation took 0.138343589 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11- Davidson ran for 0.007757408secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590378251002 eV  lamdba = +106.99 nm <FT> = +22.7898 <K_d> = -11.1995\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768459600268 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768459600269 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.827147917114 eV  lamdba = +104.84 nm <FT> = +22.4836 <K_d> = -10.6565\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.827147917115 eV  lamdba = +104.84 nm <FT> = +22.4836 <K_d> = -10.6565\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875176908406 eV  lamdba = +104.42 nm <FT> = +22.4497 <K_d> = -10.5745\r\n",
       "T00 ERR ...    \r\n",
@@ -6853,7 +6853,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943325046028 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129617129980 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129617129981 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226395150804 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -6861,32 +6861,32 @@
       "T00 ERR ...   T =   10 Omega = +14.374727953325 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5- Davidson ran for 0.00872232secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11- Davidson ran for 0.008354435secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838520845897 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4088 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899890198139 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1894 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2218\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1894 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.966235210320 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5771\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9015 f = +0.3085\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.966235210321 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5771\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9015 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551129761586 eV  lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
@@ -6897,60 +6897,60 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0656 f = +0.0235\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637524140369 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637524140370 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990787877179 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014795400448 eV  lamdba = +82.59 nm <FT> = +22.9068 <K_x> = +0.6670 <K_d> = -8.5591\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0178 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0178 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.998976143326 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3578\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.998976143327 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3578\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8939 dy = -0.8746 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031815738035 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4413 dy = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 BSE calculation took 0.020397995 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 BSE calculation took 0.018918676 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 CG: #iterations: 1, estimated error: 2.35101934208e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 CG: #iterations: 1, estimated error: 2.35101934036e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008146013497\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724866804\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Writing checkpoint to checkpoint_iter_10.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845047e-07 RMS Dmat=6.754438202e-05 MaxDmat=0.000388275172\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Region:polarregion 1 is converged deltaE=7.103651365e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 --Total Energy all regions -39.72067635\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 --Inter Region SCF Iteration 11 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Writing checkpoint to checkpoint_iter_10.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845971e-07 RMS Dmat=6.754438192e-05 MaxDmat=0.0003882751713\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Region:polarregion 1 is converged deltaE=7.103651352e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 --Total Energy all regions -39.72067635\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 --Inter Region SCF Iteration 11 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -6960,10 +6960,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -7017,74 +7017,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.1456588366\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.219656567759\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.1815772378\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.1287641267\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.0359184011559\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.1980514636\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.0793380633235\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.0164742258369\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2287121796\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.0296185737691\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.0306607159856\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2286042978\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.0311986208618\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot 0.00010788179889\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309556284\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.00031894618209\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.00235133055182\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309558833\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 2.04299058691e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -2.54894743534e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309558835\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 1.08204104768e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -2.42941666784e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 3.49982305003e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -3.88759247016e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DIIs error 9.09442063109e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Delta Etot -4.54178916698e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DIIs error 1.36283073699e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Delta Etot -2.95585778076e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283074e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Final Single Point Energy -40.2309558839 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Final Local Exc contribution -5.18429662278 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Total Energy -40.1456588366\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 DIIs error 0.219656567759\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Total Energy -40.1815772378\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 DIIs error 0.1287641267\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Delta Etot -0.0359184011559\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Total Energy -40.1980514636\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 DIIs error 0.0793380633235\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Delta Etot -0.0164742258369\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2287121796\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 0.0296185737691\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -0.0306607159857\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2286042978\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 0.0311986208618\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot 0.000107881798989\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309556284\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 0.000318946182111\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -0.00235133055176\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558832\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 2.04299058543e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -2.54894793272e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558835\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 1.0820410449e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -2.42962983066e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 3.49982301906e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -3.88823195863e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 9.0944204671e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -4.53752591056e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 1.3628191665e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -2.92033064397e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy has converged to -2.92033064e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281917e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Final Single Point Energy -40.2309558839 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Final Local Exc contribution -5.18429662278 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479483211\r\n",
@@ -7104,17 +7104,17 @@
       "T00 ERR ...     14      0   +1.0904263813\r\n",
       "T00 ERR ...     15      0   +1.0921194728\r\n",
       "T00 ERR ...     16      0   +1.7121081955\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194054623401\r\n",
       "\t\t dy=0.035359538859\r\n",
       "\t\t dz=-0.0143011207828\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DFT calculation took 1.786513387 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DFT calculation took 1.882970238 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -7129,26 +7129,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -7168,8 +7168,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -7188,23 +7188,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187297 DQP = +1.289810 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 GW calculation took 0.132526959 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8- Davidson ran for 0.007466843secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 GW calculation took 0.138507241 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13- Davidson ran for 0.007553077secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590344971899 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -7216,11 +7216,11 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656575507219 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.750177897104 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.750177897105 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943357642800 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129606648007 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129606648008 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226405980500 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -7228,24 +7228,24 @@
       "T00 ERR ...   T =   10 Omega = +14.374752757973 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8- Davidson ran for 0.008410099secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13- Davidson ran for 0.008334508secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838506640191 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899873480357 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
@@ -7256,22 +7256,22 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.551119373005 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.551119373006 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601149540692 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637535725429 eV  lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1207 dy = -0.0281 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1207 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990795226243 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014806800724 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014806800725 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
@@ -7282,42 +7282,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031817507850 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 BSE calculation took 0.01836905 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 BSE calculation took 0.018444133 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 CG: #iterations: 1, estimated error: 1.1527491746e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 CG: #iterations: 1, estimated error: 1.15274917634e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008149399292\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725205383\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Writing checkpoint to checkpoint_iter_11.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.07599066e-06 RMS Dmat=3.268857241e-05 MaxDmat=0.0001881162357\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Region:polarregion 1 is converged deltaE=3.385795556e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 --Total Energy all regions -39.72067494\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 --Inter Region SCF Iteration 12 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Writing checkpoint to checkpoint_iter_11.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.07599066e-06 RMS Dmat=3.26885725e-05 MaxDmat=0.0001881162363\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Region:polarregion 1 is converged deltaE=3.385795562e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 --Total Energy all regions -39.72067494\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 --Inter Region SCF Iteration 12 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -7327,10 +7327,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -7384,74 +7384,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.1456579855\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.219656567285\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.1815763865\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.128764126699\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Delta Etot -0.0359184009341\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.1980506123\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.0793380633948\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Delta Etot -0.0164742257932\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.2287113281\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.02961856188\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Delta Etot -0.0306607158591\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2286034464\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 0.0311986091432\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot 0.000107881764464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309547769\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 0.000318946011487\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -0.00235133052114\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550318\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 2.04296438155e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -2.54894558793e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.230955032\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 1.08203845882e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -2.43062459049e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550324\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 3.50016892133e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -3.88823195863e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 9.09461794428e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -4.53397319689e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 1.36283088404e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -3.04112290905e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283088e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Final Single Point Energy -40.2309550325 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Final Local Exc contribution -5.18429662116 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.1456579855\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.219656567285\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.1815763865\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.128764126699\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.0359184009341\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.1980506123\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.0793380633948\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.0164742257933\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2287113281\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.02961856188\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.030660715859\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2286034464\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.0311986091432\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot 0.000107881764436\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2309547769\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.000318946011582\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.00235133052118\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2309550318\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 2.04296438113e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -2.54894523266e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.230955032\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 1.08203845947e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -2.43026931912e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2309550324\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 3.50016890252e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -3.88851617572e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DIIs error 9.09461761978e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Delta Etot -4.53184156868e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DIIs error 1.36282852672e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Delta Etot -3.00559577227e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36282853e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Final Single Point Energy -40.2309550325 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Final Local Exc contribution -5.18429662116 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479482359\r\n",
@@ -7471,17 +7471,17 @@
       "T00 ERR ...     14      0   +1.0904269123\r\n",
       "T00 ERR ...     15      0   +1.0921195005\r\n",
       "T00 ERR ...     16      0   +1.7121082860\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194123783367\r\n",
       "\t\t dy=0.0353603058229\r\n",
-      "\t\t dz=-0.0143020631975\r\n",
+      "\t\t dz=-0.0143020631976\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DFT calculation took 1.782161779 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DFT calculation took 1.883473537 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -7496,26 +7496,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -7535,8 +7535,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -7555,23 +7555,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 GW calculation took 0.130529132 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10- Davidson ran for 0.007451445secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 GW calculation took 0.137061161 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16- Davidson ran for 0.008321312secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590329093675 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -7581,7 +7581,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875163050679 eV  lamdba = +104.42 nm <FT> = +22.4495 <K_d> = -10.5744\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.656562725968 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.656562725969 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.750159183097 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
       "T00 ERR ...    \r\n",
@@ -7592,54 +7592,54 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226411027886 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374764553029 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374764553030 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10- Davidson ran for 0.008330801secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16- Davidson ran for 0.008359785secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838499953470 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899865540830 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2217\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2217\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966251916704 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1861 <K_d> = -8.5772\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551114195996 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601148896628 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637541448205 eV  lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637541448206 eV  lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1207 dy = -0.0282 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990798793286 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014812454503 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014812454504 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998971734873 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3577\r\n",
@@ -7649,42 +7649,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031818467737 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 BSE calculation took 0.018333494 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 BSE calculation took 0.019279374 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 CG: #iterations: 0, estimated error: 2.59639218886e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 CG: #iterations: 0, estimated error: 2.59639219623e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008150807097\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725346164\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Writing checkpoint to checkpoint_iter_12.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057400057e-07 RMS Dmat=1.562126833e-05 MaxDmat=8.998903901e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Region:polarregion 1 is converged deltaE=1.407804551e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 --Total Energy all regions -39.72067419\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 --Inter Region SCF Iteration 13 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Writing checkpoint to checkpoint_iter_12.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057400199e-07 RMS Dmat=1.56212684e-05 MaxDmat=8.998903949e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Region:polarregion 1 is converged deltaE=1.407804557e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 --Total Energy all regions -39.72067419\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 --Inter Region SCF Iteration 13 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -7694,10 +7694,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -7751,74 +7751,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.1456570578\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.219656567344\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.1815754588\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.128764126813\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.0359184010677\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.1980496847\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.0793380634538\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.0164742258849\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2287104007\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.0296185567801\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.0306607159878\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.228602519\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.0311986040824\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot 0.000107881740568\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309538495\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.000318945907414\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.00235133051968\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541044\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 2.04295313205e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -2.54894409579e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541046\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 1.08203733928e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -2.42984299348e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.230954105\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 3.50031743011e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -3.88880039282e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 9.09470111915e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -4.53397319689e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 1.36281516267e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -2.99849034491e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281516e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Final Single Point Energy -40.2309541051 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Final Local Exc contribution -5.18429662085 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Total Energy -40.1456570578\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 DIIs error 0.219656567344\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Total Energy -40.1815754588\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 DIIs error 0.128764126813\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Delta Etot -0.0359184010677\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Total Energy -40.1980496847\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 DIIs error 0.0793380634538\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Delta Etot -0.016474225885\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2287104007\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 0.0296185567801\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -0.0306607159878\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.228602519\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 0.0311986040824\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot 0.000107881740625\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309538495\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 0.000318945907537\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -0.00235133051964\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541044\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 2.04295312962e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -2.54894445106e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541046\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 1.0820373355e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -2.43034037339e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.230954105\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 3.5003173656e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -3.88901355564e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 9.09470050537e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -4.53113102594e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 1.36278524813e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -3.04112290905e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36278525e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Final Single Point Energy -40.2309541051 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Final Local Exc contribution -5.18429662085 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479481419\r\n",
@@ -7838,17 +7838,17 @@
       "T00 ERR ...     14      0   +1.0904272018\r\n",
       "T00 ERR ...     15      0   +1.0921195649\r\n",
       "T00 ERR ...     16      0   +1.7121083820\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194153826546\r\n",
       "\t\t dy=0.0353605995109\r\n",
       "\t\t dz=-0.0143024467086\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DFT calculation took 1.783717169 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DFT calculation took 1.884280232 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -7863,26 +7863,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -7902,8 +7902,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -7922,25 +7922,25 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933789 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 GW calculation took 0.129787007 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13- Davidson ran for 0.007454772secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 GW calculation took 0.136376533 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18- Davidson ran for 0.00745411secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590322009247 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768478789870 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824\r\n",
       "T00 ERR ...    \r\n",
@@ -7950,48 +7950,48 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656557401560 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.750151204387 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.750151204386 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943379288664 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129599168816 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129599168817 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226413303831 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374769677448 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374769677449 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13- Davidson ran for 0.008481101secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18- Davidson ran for 0.008312082secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.838497169352 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4086 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...   S =    1 Omega = +13.838497169351 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899862166586 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966254216114 eV  lamdba = +88.79 nm <FT> = +21.3574 <K_x> = +1.1861 <K_d> = -8.5772\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551112061046 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0704 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0704 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601148654678 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043\r\n",
@@ -8016,24 +8016,24 @@
       "T00 ERR ...   S =   10 Omega = +16.031818856019 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 BSE calculation took 0.018482612 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 BSE calculation took 0.018380454 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 CG: #iterations: 0, estimated error: 1.32052616626e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 CG: #iterations: 0, estimated error: 1.3205261599e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008151697285\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725435183\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Writing checkpoint to checkpoint_iter_13.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.25086282e-07 RMS Dmat=6.67498391e-06 MaxDmat=3.834895702e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Region:polarregion 1 is converged deltaE=8.90188028e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 --Total Energy all regions -39.72067327\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Job converged after 13 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Writing checkpoint to checkpoint_iter_13.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861683e-07 RMS Dmat=6.674983932e-06 MaxDmat=3.834895709e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Region:polarregion 1 is converged deltaE=8.9018803e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 --Total Energy all regions -39.72067327\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Job converged after 13 iterations.\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -8065,10 +8065,10 @@
    "execution_count": 28,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:14.137580Z",
-     "iopub.status.busy": "2024-02-01T04:56:14.137368Z",
-     "iopub.status.idle": "2024-02-01T04:56:14.140232Z",
-     "shell.execute_reply": "2024-02-01T04:56:14.139609Z"
+     "iopub.execute_input": "2024-02-01T10:57:19.889545Z",
+     "iopub.status.busy": "2024-02-01T10:57:19.889069Z",
+     "iopub.status.idle": "2024-02-01T10:57:19.892046Z",
+     "shell.execute_reply": "2024-02-01T10:57:19.891451Z"
     }
    },
    "outputs": [],
diff --git a/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt b/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt
index d1f1238a2..28e8adc39 100644
--- a/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt
+++ b/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:16.182289Z",
-     "iopub.status.busy": "2024-02-01T04:56:16.181878Z",
-     "iopub.status.idle": "2024-02-01T04:56:16.309994Z",
-     "shell.execute_reply": "2024-02-01T04:56:16.309296Z"
+     "iopub.execute_input": "2024-02-01T10:57:21.971621Z",
+     "iopub.status.busy": "2024-02-01T10:57:21.971185Z",
+     "iopub.status.idle": "2024-02-01T10:57:22.098975Z",
+     "shell.execute_reply": "2024-02-01T10:57:22.098400Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -116,10 +116,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:16.314068Z",
-     "iopub.status.busy": "2024-02-01T04:56:16.313510Z",
-     "iopub.status.idle": "2024-02-01T04:56:16.424799Z",
-     "shell.execute_reply": "2024-02-01T04:56:16.424230Z"
+     "iopub.execute_input": "2024-02-01T10:57:22.102151Z",
+     "iopub.status.busy": "2024-02-01T10:57:22.101944Z",
+     "iopub.status.idle": "2024-02-01T10:57:22.212789Z",
+     "shell.execute_reply": "2024-02-01T10:57:22.212175Z"
     }
    },
    "outputs": [],
@@ -140,10 +140,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:16.427734Z",
-     "iopub.status.busy": "2024-02-01T04:56:16.427276Z",
-     "iopub.status.idle": "2024-02-01T04:56:19.065228Z",
-     "shell.execute_reply": "2024-02-01T04:56:19.064442Z"
+     "iopub.execute_input": "2024-02-01T10:57:22.215945Z",
+     "iopub.status.busy": "2024-02-01T10:57:22.215545Z",
+     "iopub.status.idle": "2024-02-01T10:57:24.819468Z",
+     "shell.execute_reply": "2024-02-01T10:57:24.818794Z"
     }
    },
    "outputs": [],
@@ -172,10 +172,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:19.068825Z",
-     "iopub.status.busy": "2024-02-01T04:56:19.068412Z",
-     "iopub.status.idle": "2024-02-01T04:56:20.304310Z",
-     "shell.execute_reply": "2024-02-01T04:56:20.303695Z"
+     "iopub.execute_input": "2024-02-01T10:57:24.822756Z",
+     "iopub.status.busy": "2024-02-01T10:57:24.822542Z",
+     "iopub.status.idle": "2024-02-01T10:57:26.074175Z",
+     "shell.execute_reply": "2024-02-01T10:57:26.073454Z"
     }
    },
    "outputs": [
@@ -189,7 +189,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -232,10 +232,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:20.307293Z",
-     "iopub.status.busy": "2024-02-01T04:56:20.306941Z",
-     "iopub.status.idle": "2024-02-01T04:56:20.433767Z",
-     "shell.execute_reply": "2024-02-01T04:56:20.433121Z"
+     "iopub.execute_input": "2024-02-01T10:57:26.077437Z",
+     "iopub.status.busy": "2024-02-01T10:57:26.077218Z",
+     "iopub.status.idle": "2024-02-01T10:57:26.204400Z",
+     "shell.execute_reply": "2024-02-01T10:57:26.203851Z"
     }
    },
    "outputs": [
@@ -264,10 +264,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:20.436504Z",
-     "iopub.status.busy": "2024-02-01T04:56:20.436134Z",
-     "iopub.status.idle": "2024-02-01T04:56:22.573538Z",
-     "shell.execute_reply": "2024-02-01T04:56:22.572918Z"
+     "iopub.execute_input": "2024-02-01T10:57:26.207379Z",
+     "iopub.status.busy": "2024-02-01T10:57:26.206945Z",
+     "iopub.status.idle": "2024-02-01T10:57:28.355607Z",
+     "shell.execute_reply": "2024-02-01T10:57:28.355049Z"
     }
    },
    "outputs": [
@@ -281,7 +281,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -320,10 +320,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:22.576385Z",
-     "iopub.status.busy": "2024-02-01T04:56:22.575997Z",
-     "iopub.status.idle": "2024-02-01T04:56:24.240318Z",
-     "shell.execute_reply": "2024-02-01T04:56:24.239764Z"
+     "iopub.execute_input": "2024-02-01T10:57:28.358550Z",
+     "iopub.status.busy": "2024-02-01T10:57:28.358317Z",
+     "iopub.status.idle": "2024-02-01T10:57:30.050163Z",
+     "shell.execute_reply": "2024-02-01T10:57:30.049449Z"
     }
    },
    "outputs": [
@@ -337,7 +337,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -372,10 +372,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:24.243708Z",
-     "iopub.status.busy": "2024-02-01T04:56:24.243332Z",
-     "iopub.status.idle": "2024-02-01T04:56:25.218303Z",
-     "shell.execute_reply": "2024-02-01T04:56:25.217649Z"
+     "iopub.execute_input": "2024-02-01T10:57:30.053796Z",
+     "iopub.status.busy": "2024-02-01T10:57:30.053298Z",
+     "iopub.status.idle": "2024-02-01T10:57:31.042384Z",
+     "shell.execute_reply": "2024-02-01T10:57:31.041731Z"
     }
    },
    "outputs": [
@@ -389,7 +389,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -449,10 +449,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:25.221543Z",
-     "iopub.status.busy": "2024-02-01T04:56:25.221331Z",
-     "iopub.status.idle": "2024-02-01T04:56:25.785991Z",
-     "shell.execute_reply": "2024-02-01T04:56:25.785295Z"
+     "iopub.execute_input": "2024-02-01T10:57:31.045823Z",
+     "iopub.status.busy": "2024-02-01T10:57:31.045609Z",
+     "iopub.status.idle": "2024-02-01T10:57:31.612432Z",
+     "shell.execute_reply": "2024-02-01T10:57:31.611701Z"
     }
    },
    "outputs": [],
@@ -476,10 +476,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:25.789311Z",
-     "iopub.status.busy": "2024-02-01T04:56:25.788846Z",
-     "iopub.status.idle": "2024-02-01T04:56:29.605032Z",
-     "shell.execute_reply": "2024-02-01T04:56:29.604503Z"
+     "iopub.execute_input": "2024-02-01T10:57:31.615411Z",
+     "iopub.status.busy": "2024-02-01T10:57:31.615200Z",
+     "iopub.status.idle": "2024-02-01T10:57:35.510602Z",
+     "shell.execute_reply": "2024-02-01T10:57:35.509892Z"
     }
    },
    "outputs": [
@@ -493,7 +493,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -516,18 +516,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.004971088488\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0007676658977\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.005738754386\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -535,18 +535,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003915405303\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.006268779815\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01018418512\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -554,18 +554,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.005431444746\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.004771992159\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01020343691\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -573,18 +573,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003424359186\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0005740411819\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.003998400368\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -599,7 +599,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -641,10 +641,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:29.607949Z",
-     "iopub.status.busy": "2024-02-01T04:56:29.607485Z",
-     "iopub.status.idle": "2024-02-01T04:56:30.934193Z",
-     "shell.execute_reply": "2024-02-01T04:56:30.933579Z"
+     "iopub.execute_input": "2024-02-01T10:57:35.513628Z",
+     "iopub.status.busy": "2024-02-01T10:57:35.513416Z",
+     "iopub.status.idle": "2024-02-01T10:57:36.837449Z",
+     "shell.execute_reply": "2024-02-01T10:57:36.836759Z"
     }
    },
    "outputs": [
@@ -658,7 +658,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -696,10 +696,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:30.937048Z",
-     "iopub.status.busy": "2024-02-01T04:56:30.936839Z",
-     "iopub.status.idle": "2024-02-01T04:56:31.047968Z",
-     "shell.execute_reply": "2024-02-01T04:56:31.047419Z"
+     "iopub.execute_input": "2024-02-01T10:57:36.840925Z",
+     "iopub.status.busy": "2024-02-01T10:57:36.840550Z",
+     "iopub.status.idle": "2024-02-01T10:57:36.952499Z",
+     "shell.execute_reply": "2024-02-01T10:57:36.951798Z"
     }
    },
    "outputs": [
@@ -733,10 +733,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:31.050714Z",
-     "iopub.status.busy": "2024-02-01T04:56:31.050362Z",
-     "iopub.status.idle": "2024-02-01T04:56:31.160397Z",
-     "shell.execute_reply": "2024-02-01T04:56:31.159809Z"
+     "iopub.execute_input": "2024-02-01T10:57:36.956007Z",
+     "iopub.status.busy": "2024-02-01T10:57:36.955538Z",
+     "iopub.status.idle": "2024-02-01T10:57:37.066931Z",
+     "shell.execute_reply": "2024-02-01T10:57:37.066213Z"
     }
    },
    "outputs": [
@@ -786,10 +786,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:31.163487Z",
-     "iopub.status.busy": "2024-02-01T04:56:31.163121Z",
-     "iopub.status.idle": "2024-02-01T04:56:32.366730Z",
-     "shell.execute_reply": "2024-02-01T04:56:32.366037Z"
+     "iopub.execute_input": "2024-02-01T10:57:37.070877Z",
+     "iopub.status.busy": "2024-02-01T10:57:37.070467Z",
+     "iopub.status.idle": "2024-02-01T10:57:38.280922Z",
+     "shell.execute_reply": "2024-02-01T10:57:38.280240Z"
     }
    },
    "outputs": [
@@ -803,7 +803,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -848,10 +848,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:32.369896Z",
-     "iopub.status.busy": "2024-02-01T04:56:32.369704Z",
-     "iopub.status.idle": "2024-02-01T04:56:55.702191Z",
-     "shell.execute_reply": "2024-02-01T04:56:55.701641Z"
+     "iopub.execute_input": "2024-02-01T10:57:38.284237Z",
+     "iopub.status.busy": "2024-02-01T10:57:38.284025Z",
+     "iopub.status.idle": "2024-02-01T10:58:01.660147Z",
+     "shell.execute_reply": "2024-02-01T10:58:01.659563Z"
     }
    },
    "outputs": [
@@ -865,7 +865,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -885,15 +885,15 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:56:33 Evaluating site 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:39 Evaluating site 0\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 4 threads ===== \r\n",
-      "T00 ERR ... 2024-2-1 4:56:41 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:56:41 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2024-2-1 4:56:44 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -9.4369e-16\r\n",
+      "T00 ERR ... 2024-2-1 10:57:47 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:57:47 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2024-2-1 10:57:50 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: -9.29812e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00257031\r\n",
       "T00 ERR ...  RRMSE of fit: 0.23994\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -901,21 +901,21 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n",
-      "T00 ERR ... 2024-2-1 4:56:44 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:50 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:44 Evaluating site 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:50 Evaluating site 1\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 4 threads ===== \r\n",
-      "T00 ERR ... 2024-2-1 4:56:52 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:56:52 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2024-2-1 4:56:55 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: 7.42462e-16\r\n",
+      "T00 ERR ... 2024-2-1 10:57:58 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:57:58 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2024-2-1 10:58:1 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 6.45317e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00254811\r\n",
       "T00 ERR ...  RRMSE of fit: 0.238125\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -923,7 +923,7 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n",
-      "T00 ERR ... 2024-2-1 4:56:55 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:1 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -974,10 +974,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:55.705396Z",
-     "iopub.status.busy": "2024-02-01T04:56:55.704929Z",
-     "iopub.status.idle": "2024-02-01T04:56:58.004261Z",
-     "shell.execute_reply": "2024-02-01T04:56:58.003586Z"
+     "iopub.execute_input": "2024-02-01T10:58:01.663892Z",
+     "iopub.status.busy": "2024-02-01T10:58:01.663469Z",
+     "iopub.status.idle": "2024-02-01T10:58:03.964576Z",
+     "shell.execute_reply": "2024-02-01T10:58:03.963895Z"
     }
    },
    "outputs": [
@@ -991,7 +991,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1027,10 +1027,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:58.007869Z",
-     "iopub.status.busy": "2024-02-01T04:56:58.007568Z",
-     "iopub.status.idle": "2024-02-01T04:56:58.439335Z",
-     "shell.execute_reply": "2024-02-01T04:56:58.438726Z"
+     "iopub.execute_input": "2024-02-01T10:58:03.967922Z",
+     "iopub.status.busy": "2024-02-01T10:58:03.967526Z",
+     "iopub.status.idle": "2024-02-01T10:58:04.394283Z",
+     "shell.execute_reply": "2024-02-01T10:58:04.393551Z"
     }
    },
    "outputs": [],
@@ -1051,10 +1051,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:58.442212Z",
-     "iopub.status.busy": "2024-02-01T04:56:58.442008Z",
-     "iopub.status.idle": "2024-02-01T04:57:34.994565Z",
-     "shell.execute_reply": "2024-02-01T04:57:34.993999Z"
+     "iopub.execute_input": "2024-02-01T10:58:04.397499Z",
+     "iopub.status.busy": "2024-02-01T10:58:04.397285Z",
+     "iopub.status.idle": "2024-02-01T10:58:41.152331Z",
+     "shell.execute_reply": "2024-02-01T10:58:41.151646Z"
     }
    },
    "outputs": [
@@ -1068,7 +1068,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1088,14 +1088,14 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:57:6 Evaluating pair 0 [0:1] out of 90067\r\n",
+      "T00 ERR ... 2024-2-1 10:58:12 Evaluating pair 0 [0:1] out of 90067\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Calculating electronic couplings\r\n",
       "T00 ERR ... Levels:Basis A[2:57] B[2:57]\r\n",
       "T00 ERR ... Done with electronic couplings\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running BSECoupling\r\n",
-      "T00 ERR ... 2024-2-1 4:57:26 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:32 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -1124,10 +1124,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:57:34.997828Z",
-     "iopub.status.busy": "2024-02-01T04:57:34.997439Z",
-     "iopub.status.idle": "2024-02-01T04:57:38.085772Z",
-     "shell.execute_reply": "2024-02-01T04:57:38.085223Z"
+     "iopub.execute_input": "2024-02-01T10:58:41.155476Z",
+     "iopub.status.busy": "2024-02-01T10:58:41.155148Z",
+     "iopub.status.idle": "2024-02-01T10:58:44.281005Z",
+     "shell.execute_reply": "2024-02-01T10:58:44.280450Z"
     }
    },
    "outputs": [
@@ -1141,7 +1141,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1179,10 +1179,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:57:38.088460Z",
-     "iopub.status.busy": "2024-02-01T04:57:38.088252Z",
-     "iopub.status.idle": "2024-02-01T04:57:38.199540Z",
-     "shell.execute_reply": "2024-02-01T04:57:38.198873Z"
+     "iopub.execute_input": "2024-02-01T10:58:44.283967Z",
+     "iopub.status.busy": "2024-02-01T10:58:44.283757Z",
+     "iopub.status.idle": "2024-02-01T10:58:44.394793Z",
+     "shell.execute_reply": "2024-02-01T10:58:44.394129Z"
     }
    },
    "outputs": [
@@ -1252,10 +1252,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:57:38.202383Z",
-     "iopub.status.busy": "2024-02-01T04:57:38.202175Z",
-     "iopub.status.idle": "2024-02-01T04:57:38.313077Z",
-     "shell.execute_reply": "2024-02-01T04:57:38.312431Z"
+     "iopub.execute_input": "2024-02-01T10:58:44.397896Z",
+     "iopub.status.busy": "2024-02-01T10:58:44.397459Z",
+     "iopub.status.idle": "2024-02-01T10:58:44.508269Z",
+     "shell.execute_reply": "2024-02-01T10:58:44.507652Z"
     }
    },
    "outputs": [
@@ -1307,10 +1307,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:57:38.315805Z",
-     "iopub.status.busy": "2024-02-01T04:57:38.315592Z",
-     "iopub.status.idle": "2024-02-01T04:58:07.278366Z",
-     "shell.execute_reply": "2024-02-01T04:58:07.277678Z"
+     "iopub.execute_input": "2024-02-01T10:58:44.511090Z",
+     "iopub.status.busy": "2024-02-01T10:58:44.510719Z",
+     "iopub.status.idle": "2024-02-01T10:59:14.234305Z",
+     "shell.execute_reply": "2024-02-01T10:59:14.233623Z"
     }
    },
    "outputs": [
@@ -1324,7 +1324,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1349,14 +1349,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Using 4 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Using 4 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -1367,12 +1367,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Smallest value of AOOverlap matrix is 0.00446806\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Smallest value of AOOverlap matrix is 0.00446806\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -1382,91 +1382,91 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:57:40 Calculating atom density for S\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:58:46 Calculating atom density for S\r\n",
+      "T00 ERR ... 2024-2-1 10:58:47 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Total Energy -550.081600252\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 DIIs error 0.200026975238\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.145805792\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.125909450063\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.0642055404958\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.17882103\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.0831559035579\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.0330152381962\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.244109338\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.0176318536782\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.0652883080878\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.244947894\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.014988914191\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.000838555586029\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.247082976\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.0030925274776\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.00213508168417\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.246906584\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.00444659224073\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot 0.000176391449259\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247215354\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 0.000901969581745\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -0.000308769824073\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224135\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 1.6635941186e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -8.78082721556e-06\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 7.44816653508e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -2.1407231543e-09\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 4.09973587595e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -3.85171006201e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 12 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 3.57983847866e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -1.75873537955e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 13 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 DIIs error 3.53011643395e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Delta Etot -7.95807864051e-13\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Iteration 14 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 DIIs error 1.91539329022e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Delta Etot -6.8212102633e-13\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Total Energy has converged to -6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539329e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Final Single Point Energy -550.247224138 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Final Local Exc contribution -36.7123112404 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Final Non Local Ex contribution -11.544596585 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.081600252\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.200026975238\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.145805792\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.125909450063\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.0642055404942\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.17882103\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.0831559035579\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.0330152381991\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.244109338\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.0176318536782\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.0652883080879\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.244947894\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.014988914191\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.000838555584664\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247082976\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 0.00309252747684\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot -0.00213508168258\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.246906584\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 0.00444659224031\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot 0.000176391449145\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247215354\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 0.00090196958028\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot -0.00030876982737\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247224135\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 1.66359411992e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot -8.78082562394e-06\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 7.44816655141e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot -2.13924522541e-09\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DIIs error 4.09973588173e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Delta Etot -3.84943632525e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Iteration 12 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DIIs error 3.57983846795e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Delta Etot -1.76669345819e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Iteration 13 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DIIs error 3.53011652025e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Delta Etot -6.8212102633e-13\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Iteration 14 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DIIs error 1.91539333764e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Delta Etot -2.95585778076e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy has converged to -2.95585778e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539334e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Final Single Point Energy -550.247224138 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Final Local Exc contribution -36.7123112404 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Final Non Local Ex contribution -11.544596585 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9735977642\r\n",
@@ -1526,17 +1526,17 @@
       "T00 ERR ...     54      0   +1.6255476375\r\n",
       "T00 ERR ...     55      0   +1.8645718795\r\n",
       "T00 ERR ...     56      0   +1.9753651815\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.198030594211\r\n",
-      "\t\t dy=0.0453257610922\r\n",
+      "\t\t dy=0.0453257610923\r\n",
       "\t\t dz=-0.0833289023722\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 DFT calculation took 5.175790466 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DFT calculation took 5.337022228 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -1551,9 +1551,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Using 4 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Using 4 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -1563,20 +1563,20 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Scissor shifting DFT energies by: 0 Hrt\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Increase the grid search interval\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166439 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140\r\n",
@@ -1636,8 +1636,8 @@
       "T00 ERR ...   Level =   54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879\r\n",
       "T00 ERR ...   Level =   55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406\r\n",
       "T00 ERR ...   Level =   56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -100.514041 DQP = -100.514070 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.514945 DQP = -10.515280 \r\n",
@@ -1696,40 +1696,40 @@
       "T00 ERR ...   Level =   54 PQP = +1.887856 DQP = +1.948671 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.140569 DQP = +2.151560 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.202959 DQP = +2.219519 \r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 GW calculation took 1.22927203 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45    0          200 \t 7.58e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:46    1          310 \t 1.05e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:47    2          420 \t 7.07e-04 \t 47.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48- Davidson ran for 3.093979822secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 GW calculation took 1.242648749 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52    0          200 \t 7.58e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52    1          310 \t 1.05e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:53    2          420 \t 7.07e-04 \t 47.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55- Davidson ran for 3.143757509secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +3.800521430792 eV  lamdba = +326.27 nm <FT> = +12.4571 <K_d> = -8.6566\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 94.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +4.694966966171 eV  lamdba = +264.11 nm <FT> = +12.1025 <K_d> = -7.4075\r\n",
+      "T00 ERR ...   T =    2 Omega = +4.694966966170 eV  lamdba = +264.11 nm <FT> = +12.1025 <K_d> = -7.4075\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +6.074096141469 eV  lamdba = +204.15 nm <FT> = +14.0290 <K_d> = -7.9549\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 85.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +6.651175902909 eV  lamdba = +186.43 nm <FT> = +14.1721 <K_d> = -7.5209\r\n",
+      "T00 ERR ...   T =    4 Omega = +6.651175902908 eV  lamdba = +186.43 nm <FT> = +14.1721 <K_d> = -7.5209\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +7.119113565350 eV  lamdba = +174.18 nm <FT> = +13.8290 <K_d> = -6.7099\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 96.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +7.253659280793 eV  lamdba = +170.95 nm <FT> = +14.1595 <K_d> = -6.9059\r\n",
+      "T00 ERR ...   T =    6 Omega = +7.253659280794 eV  lamdba = +170.95 nm <FT> = +14.1595 <K_d> = -6.9059\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 96.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +7.692529905131 eV  lamdba = +161.20 nm <FT> = +14.5810 <K_d> = -6.8884\r\n",
@@ -1738,19 +1738,19 @@
       "T00 ERR ...   T =    8 Omega = +8.360415744466 eV  lamdba = +148.32 nm <FT> = +14.8864 <K_d> = -6.5260\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 66.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +8.709150954951 eV  lamdba = +142.38 nm <FT> = +15.7033 <K_d> = -6.9942\r\n",
+      "T00 ERR ...   T =    9 Omega = +8.709150954950 eV  lamdba = +142.38 nm <FT> = +15.7033 <K_d> = -6.9942\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 89.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +8.808130418323 eV  lamdba = +140.78 nm <FT> = +15.2710 <K_d> = -6.4628\r\n",
+      "T00 ERR ...   T =   10 Omega = +8.808130418322 eV  lamdba = +140.78 nm <FT> = +15.2710 <K_d> = -6.4628\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 59.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   11 Omega = +8.861820701810 eV  lamdba = +139.93 nm <FT> = +15.7347 <K_d> = -6.8729\r\n",
+      "T00 ERR ...   T =   11 Omega = +8.861820701811 eV  lamdba = +139.93 nm <FT> = +15.7347 <K_d> = -6.8729\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 81.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   12 Omega = +8.931777080493 eV  lamdba = +138.83 nm <FT> = +16.9653 <K_d> = -8.0335\r\n",
+      "T00 ERR ...   T =   12 Omega = +8.931777080494 eV  lamdba = +138.83 nm <FT> = +16.9653 <K_d> = -8.0335\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 96.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   13 Omega = +9.155621715267 eV  lamdba = +135.44 nm <FT> = +15.0620 <K_d> = -5.9063\r\n",
+      "T00 ERR ...   T =   13 Omega = +9.155621715266 eV  lamdba = +135.44 nm <FT> = +15.0620 <K_d> = -5.9063\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 81.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   14 Omega = +9.268229054691 eV  lamdba = +133.79 nm <FT> = +16.2244 <K_d> = -6.9562\r\n",
@@ -1772,10 +1772,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   20 Omega = +10.842252110402 eV  lamdba = +114.37 nm <FT> = +17.5322 <K_d> = -6.6899\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   21 Omega = +10.842871536275 eV  lamdba = +114.36 nm <FT> = +16.8598 <K_d> = -6.0169\r\n",
+      "T00 ERR ...   T =   21 Omega = +10.842871536274 eV  lamdba = +114.36 nm <FT> = +16.8598 <K_d> = -6.0169\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 77.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   22 Omega = +10.871821171512 eV  lamdba = +114.06 nm <FT> = +18.8968 <K_d> = -8.0250\r\n",
+      "T00 ERR ...   T =   22 Omega = +10.871821171513 eV  lamdba = +114.06 nm <FT> = +18.8968 <K_d> = -8.0250\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+4    : 54.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   23 Omega = +10.941563572002 eV  lamdba = +113.33 nm <FT> = +17.8090 <K_d> = -6.8674\r\n",
@@ -1794,7 +1794,7 @@
       "T00 ERR ...   T =   28 Omega = +11.466213322394 eV  lamdba = +108.14 nm <FT> = +18.8876 <K_d> = -7.4213\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 57.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   29 Omega = +11.658865574139 eV  lamdba = +106.36 nm <FT> = +20.0757 <K_d> = -8.4168\r\n",
+      "T00 ERR ...   T =   29 Omega = +11.658865574140 eV  lamdba = +106.36 nm <FT> = +20.0757 <K_d> = -8.4168\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   30 Omega = +11.691983352295 eV  lamdba = +106.06 nm <FT> = +18.9088 <K_d> = -7.2168\r\n",
       "T00 ERR ...    \r\n",
@@ -1808,23 +1808,23 @@
       "T00 ERR ...   T =   34 Omega = +12.197608808938 eV  lamdba = +101.66 nm <FT> = +19.0738 <K_d> = -6.8762\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 71.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   35 Omega = +12.203319981637 eV  lamdba = +101.61 nm <FT> = +19.7412 <K_d> = -7.5378\r\n",
+      "T00 ERR ...   T =   35 Omega = +12.203319981638 eV  lamdba = +101.61 nm <FT> = +19.7412 <K_d> = -7.5378\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   36 Omega = +12.569565764215 eV  lamdba = +98.65 nm <FT> = +19.4324 <K_d> = -6.8629\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 68.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   37 Omega = +12.665145910552 eV  lamdba = +97.91 nm <FT> = +19.4992 <K_d> = -6.8341\r\n",
+      "T00 ERR ...   T =   37 Omega = +12.665145910553 eV  lamdba = +97.91 nm <FT> = +19.4992 <K_d> = -6.8341\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 71.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   38 Omega = +12.755890120138 eV  lamdba = +97.21 nm <FT> = +20.3321 <K_d> = -7.5762\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   39 Omega = +13.039484787730 eV  lamdba = +95.10 nm <FT> = +19.6598 <K_d> = -6.6203\r\n",
+      "T00 ERR ...   T =   39 Omega = +13.039484787731 eV  lamdba = +95.10 nm <FT> = +19.6598 <K_d> = -6.6203\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 92.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   40 Omega = +13.102947112629 eV  lamdba = +94.64 nm <FT> = +19.2979 <K_d> = -6.1950\r\n",
+      "T00 ERR ...   T =   40 Omega = +13.102947112630 eV  lamdba = +94.64 nm <FT> = +19.2979 <K_d> = -6.1950\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 52.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   41 Omega = +13.193096834034 eV  lamdba = +93.99 nm <FT> = +20.5828 <K_d> = -7.3897\r\n",
+      "T00 ERR ...   T =   41 Omega = +13.193096834035 eV  lamdba = +93.99 nm <FT> = +20.5828 <K_d> = -7.3897\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 60.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   42 Omega = +13.416005950061 eV  lamdba = +92.43 nm <FT> = +19.6982 <K_d> = -6.2822\r\n",
@@ -1833,13 +1833,13 @@
       "T00 ERR ...   T =   43 Omega = +13.496670493638 eV  lamdba = +91.87 nm <FT> = +19.4551 <K_d> = -5.9585\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 78.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   44 Omega = +13.585237418376 eV  lamdba = +91.28 nm <FT> = +19.5368 <K_d> = -5.9516\r\n",
+      "T00 ERR ...   T =   44 Omega = +13.585237418377 eV  lamdba = +91.28 nm <FT> = +19.5368 <K_d> = -5.9516\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 50.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   45 Omega = +13.746273585827 eV  lamdba = +90.21 nm <FT> = +20.6014 <K_d> = -6.8551\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 57.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   46 Omega = +14.031498383431 eV  lamdba = +88.37 nm <FT> = +20.7774 <K_d> = -6.7459\r\n",
+      "T00 ERR ...   T =   46 Omega = +14.031498383430 eV  lamdba = +88.37 nm <FT> = +20.7774 <K_d> = -6.7459\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 88.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   47 Omega = +14.073826273695 eV  lamdba = +88.11 nm <FT> = +20.4159 <K_d> = -6.3421\r\n",
@@ -1848,20 +1848,20 @@
       "T00 ERR ...   T =   48 Omega = +14.133680723328 eV  lamdba = +87.73 nm <FT> = +21.0086 <K_d> = -6.8749\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 89.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   49 Omega = +14.229822331260 eV  lamdba = +87.14 nm <FT> = +20.8462 <K_d> = -6.6164\r\n",
+      "T00 ERR ...   T =   49 Omega = +14.229822331261 eV  lamdba = +87.14 nm <FT> = +20.8462 <K_d> = -6.6164\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   50 Omega = +14.352398675231 eV  lamdba = +86.40 nm <FT> = +20.1582 <K_d> = -5.8058\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   51 Omega = +14.626321544760 eV  lamdba = +84.78 nm <FT> = +20.3931 <K_d> = -5.7668\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 87.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   52 Omega = +14.732968968493 eV  lamdba = +84.16 nm <FT> = +20.5914 <K_d> = -5.8585\r\n",
+      "T00 ERR ...   T =   52 Omega = +14.732968968494 eV  lamdba = +84.16 nm <FT> = +20.5914 <K_d> = -5.8585\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   53 Omega = +14.750761346687 eV  lamdba = +84.06 nm <FT> = +20.7041 <K_d> = -5.9533\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.797809421462 eV  lamdba = +83.80 nm <FT> = +21.2423 <K_d> = -6.4445\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +14.977989879893 eV  lamdba = +82.79 nm <FT> = +21.3991 <K_d> = -6.4211\r\n",
+      "T00 ERR ...   T =   55 Omega = +14.977989879891 eV  lamdba = +82.79 nm <FT> = +21.3991 <K_d> = -6.4211\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 91.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   56 Omega = +15.033548768185 eV  lamdba = +82.48 nm <FT> = +21.7466 <K_d> = -6.7131\r\n",
@@ -1869,10 +1869,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   57 Omega = +15.218372685490 eV  lamdba = +81.48 nm <FT> = +21.1969 <K_d> = -5.9785\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   58 Omega = +15.285725753537 eV  lamdba = +81.12 nm <FT> = +21.4282 <K_d> = -6.1425\r\n",
+      "T00 ERR ...   T =   58 Omega = +15.285725753536 eV  lamdba = +81.12 nm <FT> = +21.4282 <K_d> = -6.1425\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 62.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   59 Omega = +15.501427404867 eV  lamdba = +79.99 nm <FT> = +22.1254 <K_d> = -6.6240\r\n",
+      "T00 ERR ...   T =   59 Omega = +15.501427404868 eV  lamdba = +79.99 nm <FT> = +22.1254 <K_d> = -6.6240\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 64.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   60 Omega = +15.528998248808 eV  lamdba = +79.85 nm <FT> = +21.1314 <K_d> = -5.6024\r\n",
@@ -1881,13 +1881,13 @@
       "T00 ERR ...   T =   61 Omega = +15.663952593306 eV  lamdba = +79.16 nm <FT> = +21.7980 <K_d> = -6.1341\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 62.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   62 Omega = +15.742997432177 eV  lamdba = +78.77 nm <FT> = +21.7923 <K_d> = -6.0493\r\n",
+      "T00 ERR ...   T =   62 Omega = +15.742997432178 eV  lamdba = +78.77 nm <FT> = +21.7923 <K_d> = -6.0493\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 54.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   63 Omega = +15.764371834033 eV  lamdba = +78.66 nm <FT> = +21.8317 <K_d> = -6.0673\r\n",
+      "T00 ERR ...   T =   63 Omega = +15.764371834034 eV  lamdba = +78.66 nm <FT> = +21.8317 <K_d> = -6.0673\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 59.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   64 Omega = +15.895014330042 eV  lamdba = +78.01 nm <FT> = +22.8397 <K_d> = -6.9447\r\n",
+      "T00 ERR ...   T =   64 Omega = +15.895014330044 eV  lamdba = +78.01 nm <FT> = +22.8397 <K_d> = -6.9447\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 88.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   65 Omega = +15.969211519634 eV  lamdba = +77.65 nm <FT> = +22.6676 <K_d> = -6.6984\r\n",
@@ -1896,72 +1896,72 @@
       "T00 ERR ...   T =   66 Omega = +16.213130126458 eV  lamdba = +76.48 nm <FT> = +22.9353 <K_d> = -6.7222\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 88.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   67 Omega = +16.343398782912 eV  lamdba = +75.87 nm <FT> = +22.5044 <K_d> = -6.1610\r\n",
+      "T00 ERR ...   T =   67 Omega = +16.343398782913 eV  lamdba = +75.87 nm <FT> = +22.5044 <K_d> = -6.1610\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 63.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   68 Omega = +16.371486940923 eV  lamdba = +75.74 nm <FT> = +23.0796 <K_d> = -6.7081\r\n",
+      "T00 ERR ...   T =   68 Omega = +16.371486940924 eV  lamdba = +75.74 nm <FT> = +23.0796 <K_d> = -6.7081\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+1    : 80.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   69 Omega = +16.587978914074 eV  lamdba = +74.75 nm <FT> = +22.1840 <K_d> = -5.5961\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 63.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   70 Omega = +16.608064052574 eV  lamdba = +74.66 nm <FT> = +24.1053 <K_d> = -7.4973\r\n",
+      "T00 ERR ...   T =   70 Omega = +16.608064052576 eV  lamdba = +74.66 nm <FT> = +24.1053 <K_d> = -7.4973\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 79.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   71 Omega = +16.624358781249 eV  lamdba = +74.59 nm <FT> = +23.1231 <K_d> = -6.4988\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 87.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   72 Omega = +17.063848558633 eV  lamdba = +72.67 nm <FT> = +24.0548 <K_d> = -6.9910\r\n",
+      "T00 ERR ...   T =   72 Omega = +17.063848558635 eV  lamdba = +72.67 nm <FT> = +24.0548 <K_d> = -6.9910\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 54.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   73 Omega = +17.081968649524 eV  lamdba = +72.59 nm <FT> = +23.6659 <K_d> = -6.5839\r\n",
+      "T00 ERR ...   T =   73 Omega = +17.081968649526 eV  lamdba = +72.59 nm <FT> = +23.6659 <K_d> = -6.5839\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 94.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   74 Omega = +17.140387510644 eV  lamdba = +72.34 nm <FT> = +23.6413 <K_d> = -6.5010\r\n",
+      "T00 ERR ...   T =   74 Omega = +17.140387510645 eV  lamdba = +72.34 nm <FT> = +23.6413 <K_d> = -6.5010\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+4    : 50.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   75 Omega = +17.248940274870 eV  lamdba = +71.89 nm <FT> = +22.7316 <K_d> = -5.4827\r\n",
+      "T00 ERR ...   T =   75 Omega = +17.248940274869 eV  lamdba = +71.89 nm <FT> = +22.7316 <K_d> = -5.4827\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+3    : 66.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   76 Omega = +17.360232716291 eV  lamdba = +71.43 nm <FT> = +24.3859 <K_d> = -7.0256\r\n",
+      "T00 ERR ...   T =   76 Omega = +17.360232716293 eV  lamdba = +71.43 nm <FT> = +24.3859 <K_d> = -7.0256\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 65.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   77 Omega = +17.398769255094 eV  lamdba = +71.27 nm <FT> = +24.0911 <K_d> = -6.6924\r\n",
+      "T00 ERR ...   T =   77 Omega = +17.398769255096 eV  lamdba = +71.27 nm <FT> = +24.0911 <K_d> = -6.6924\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+8    : 64.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   78 Omega = +17.619100759616 eV  lamdba = +70.38 nm <FT> = +24.6677 <K_d> = -7.0486\r\n",
+      "T00 ERR ...   T =   78 Omega = +17.619100759617 eV  lamdba = +70.38 nm <FT> = +24.6677 <K_d> = -7.0486\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   79 Omega = +17.784924527356 eV  lamdba = +69.72 nm <FT> = +24.5688 <K_d> = -6.7839\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   80 Omega = +18.038841468613 eV  lamdba = +68.74 nm <FT> = +24.3755 <K_d> = -6.3366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   81 Omega = +18.110269417835 eV  lamdba = +68.47 nm <FT> = +24.3473 <K_d> = -6.2370\r\n",
+      "T00 ERR ...   T =   81 Omega = +18.110269417837 eV  lamdba = +68.47 nm <FT> = +24.3473 <K_d> = -6.2370\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 66.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   82 Omega = +18.191148135731 eV  lamdba = +68.17 nm <FT> = +25.1044 <K_d> = -6.9133\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 50.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   83 Omega = +18.198838472262 eV  lamdba = +68.14 nm <FT> = +24.4910 <K_d> = -6.2922\r\n",
+      "T00 ERR ...   T =   83 Omega = +18.198838472261 eV  lamdba = +68.14 nm <FT> = +24.4910 <K_d> = -6.2922\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   84 Omega = +18.201043123708 eV  lamdba = +68.13 nm <FT> = +24.4013 <K_d> = -6.2002\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   85 Omega = +18.406707434041 eV  lamdba = +67.37 nm <FT> = +25.1709 <K_d> = -6.7642\r\n",
+      "T00 ERR ...   T =   85 Omega = +18.406707434042 eV  lamdba = +67.37 nm <FT> = +25.1709 <K_d> = -6.7642\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   86 Omega = +18.445772781099 eV  lamdba = +67.22 nm <FT> = +25.0497 <K_d> = -6.6039\r\n",
+      "T00 ERR ...   T =   86 Omega = +18.445772781100 eV  lamdba = +67.22 nm <FT> = +25.0497 <K_d> = -6.6039\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   87 Omega = +18.562555148603 eV  lamdba = +66.80 nm <FT> = +26.6807 <K_d> = -8.1182\r\n",
+      "T00 ERR ...   T =   87 Omega = +18.562555148604 eV  lamdba = +66.80 nm <FT> = +26.6807 <K_d> = -8.1182\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   88 Omega = +18.575007133568 eV  lamdba = +66.76 nm <FT> = +24.8250 <K_d> = -6.2500\r\n",
+      "T00 ERR ...   T =   88 Omega = +18.575007133569 eV  lamdba = +66.76 nm <FT> = +24.8250 <K_d> = -6.2500\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   89 Omega = +18.646947170119 eV  lamdba = +66.50 nm <FT> = +25.4932 <K_d> = -6.8463\r\n",
+      "T00 ERR ...   T =   89 Omega = +18.646947170118 eV  lamdba = +66.50 nm <FT> = +25.4932 <K_d> = -6.8463\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 94.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   90 Omega = +18.988244029255 eV  lamdba = +65.30 nm <FT> = +25.0036 <K_d> = -6.0154\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   91 Omega = +19.006409130892 eV  lamdba = +65.24 nm <FT> = +25.1025 <K_d> = -6.0961\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   92 Omega = +19.012109497131 eV  lamdba = +65.22 nm <FT> = +25.7439 <K_d> = -6.7318\r\n",
+      "T00 ERR ...   T =   92 Omega = +19.012109497130 eV  lamdba = +65.22 nm <FT> = +25.7439 <K_d> = -6.7318\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   93 Omega = +19.214954330978 eV  lamdba = +64.53 nm <FT> = +25.8376 <K_d> = -6.6226\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 71.1%\r\n",
@@ -1969,13 +1969,13 @@
       "T00 ERR ...   T =   94 Omega = +19.358225650150 eV  lamdba = +64.06 nm <FT> = +25.4621 <K_d> = -6.1038\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+5    : 60.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   95 Omega = +19.516935149282 eV  lamdba = +63.53 nm <FT> = +26.2338 <K_d> = -6.7169\r\n",
+      "T00 ERR ...   T =   95 Omega = +19.516935149283 eV  lamdba = +63.53 nm <FT> = +26.2338 <K_d> = -6.7169\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   96 Omega = +19.559910452613 eV  lamdba = +63.39 nm <FT> = +26.2950 <K_d> = -6.7351\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   97 Omega = +19.772263980150 eV  lamdba = +62.71 nm <FT> = +25.6089 <K_d> = -5.8366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   98 Omega = +19.848681272948 eV  lamdba = +62.47 nm <FT> = +26.8918 <K_d> = -7.0431\r\n",
+      "T00 ERR ...   T =   98 Omega = +19.848681272949 eV  lamdba = +62.47 nm <FT> = +26.8918 <K_d> = -7.0431\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+14   : 57.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   99 Omega = +19.860797635325 eV  lamdba = +62.43 nm <FT> = +26.1548 <K_d> = -6.2940\r\n",
@@ -1984,56 +1984,56 @@
       "T00 ERR ...   T =  100 Omega = +20.010629463153 eV  lamdba = +61.97 nm <FT> = +26.9445 <K_d> = -6.9339\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 87.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:57:49    0          200 \t 2.30e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:49    1          310 \t 1.39e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:50    2          420 \t 8.64e-04 \t 48.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52- Davidson ran for 3.395420123secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55    0          200 \t 2.30e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:56    1          310 \t 1.39e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:57    2          420 \t 8.64e-04 \t 48.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58- Davidson ran for 3.409554178secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.263423651002 eV  lamdba = +197.97 nm <FT> = +12.4758 <K_x> = +0.6208 <K_d> = -6.8331\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 85.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +6.449245086199 eV  lamdba = +192.27 nm <FT> = +12.6394 <K_x> = +1.1567 <K_d> = -7.3469\r\n",
+      "T00 ERR ...   S =    2 Omega = +6.449245086198 eV  lamdba = +192.27 nm <FT> = +12.6394 <K_x> = +1.1567 <K_d> = -7.3469\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0030 dy = -0.7102 dz = -0.3802 |d|^2 = +0.6490 f = +0.1025\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +7.590770427165 eV  lamdba = +163.36 nm <FT> = +13.7769 <K_x> = +0.3285 <K_d> = -6.5146\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.0062 dz = -0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 96.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +7.681559754153 eV  lamdba = +161.43 nm <FT> = +14.0648 <K_x> = +0.3745 <K_d> = -6.7578\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0013 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0013 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 98.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +8.275900856601 eV  lamdba = +149.83 nm <FT> = +14.6129 <K_x> = +0.5051 <K_d> = -6.8420\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1058 dy = +0.1054 dz = -0.1973 |d|^2 = +0.0612 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 95.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +8.358955903603 eV  lamdba = +148.34 nm <FT> = +14.5446 <K_x> = +1.0457 <K_d> = -7.2313\r\n",
+      "T00 ERR ...   S =    6 Omega = +8.358955903602 eV  lamdba = +148.34 nm <FT> = +14.5446 <K_x> = +1.0457 <K_d> = -7.2313\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 79.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +8.565727381820 eV  lamdba = +144.76 nm <FT> = +14.5648 <K_x> = +0.8880 <K_d> = -6.8871\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +8.847610149339 eV  lamdba = +140.15 nm <FT> = +14.6677 <K_x> = +0.2891 <K_d> = -6.1092\r\n",
+      "T00 ERR ...   S =    8 Omega = +8.847610149338 eV  lamdba = +140.15 nm <FT> = +14.6677 <K_x> = +0.2891 <K_d> = -6.1092\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0002 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 88.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +9.080373076564 eV  lamdba = +136.56 nm <FT> = +15.3334 <K_x> = +0.1936 <K_d> = -6.4467\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =    9 Omega = +9.080373076563 eV  lamdba = +136.56 nm <FT> = +15.3334 <K_x> = +0.1936 <K_d> = -6.4467\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 86.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +9.305117626673 eV  lamdba = +133.26 nm <FT> = +14.8998 <K_x> = +0.1243 <K_d> = -5.7190\r\n",
@@ -2041,42 +2041,42 @@
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.598787335889 eV  lamdba = +129.18 nm <FT> = +16.1572 <K_x> = +0.2711 <K_d> = -6.8295\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0379 dy = +0.0409 dz = -0.0767 |d|^2 = +0.0090 f = +0.0021\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0379 dy = -0.0409 dz = +0.0767 |d|^2 = +0.0090 f = +0.0021\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 91.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   12 Omega = +9.705710728654 eV  lamdba = +127.76 nm <FT> = +16.2787 <K_x> = +0.3844 <K_d> = -6.9574\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 84.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.706714569636 eV  lamdba = +127.75 nm <FT> = +15.7705 <K_x> = +0.5410 <K_d> = -6.6048\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0904 dy = -0.0891 dz = +0.1670 |d|^2 = +0.0440 f = +0.0105\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0904 dy = +0.0891 dz = -0.1670 |d|^2 = +0.0440 f = +0.0105\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 88.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   14 Omega = +10.142853691691 eV  lamdba = +122.25 nm <FT> = +16.4341 <K_x> = +1.1594 <K_d> = -7.4507\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4254 dy = -0.0968 dz = +0.1777 |d|^2 = +0.2219 f = +0.0551\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4254 dy = +0.0968 dz = -0.1777 |d|^2 = +0.2219 f = +0.0551\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 88.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   15 Omega = +10.345171461641 eV  lamdba = +119.86 nm <FT> = +16.9298 <K_x> = +0.3284 <K_d> = -6.9130\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0015 dy = +0.0006 dz = +0.0010 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0015 dy = -0.0006 dz = -0.0010 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 75.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   16 Omega = +10.380202448275 eV  lamdba = +119.46 nm <FT> = +16.0851 <K_x> = +0.3185 <K_d> = -6.0234\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0079 dy = +0.0072 dz = -0.0134 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 91.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   17 Omega = +10.532185529372 eV  lamdba = +117.73 nm <FT> = +16.6662 <K_x> = +0.1361 <K_d> = -6.2701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0024 dy = +0.0018 dz = +0.0023 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0024 dy = -0.0018 dz = -0.0023 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 69.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   18 Omega = +10.961111829457 eV  lamdba = +113.13 nm <FT> = +16.3750 <K_x> = +0.0439 <K_d> = -5.4577\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0002 dy = +0.0024 dz = +0.0013 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0002 dy = -0.0024 dz = -0.0013 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 96.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   19 Omega = +11.006265568912 eV  lamdba = +112.66 nm <FT> = +17.2087 <K_x> = +1.1841 <K_d> = -7.3866\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
+      "T00 ERR ...   S =   19 Omega = +11.006265568913 eV  lamdba = +112.66 nm <FT> = +17.2087 <K_x> = +1.1841 <K_d> = -7.3866\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 86.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   20 Omega = +11.155437435172 eV  lamdba = +111.16 nm <FT> = +16.8796 <K_x> = +0.1941 <K_d> = -5.9183\r\n",
+      "T00 ERR ...   S =   20 Omega = +11.155437435171 eV  lamdba = +111.16 nm <FT> = +16.8796 <K_x> = +0.1941 <K_d> = -5.9183\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0178 dy = -0.0150 dz = +0.0335 |d|^2 = +0.0017 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 87.6%\r\n",
       "T00 ERR ... \r\n",
@@ -2085,19 +2085,19 @@
       "T00 ERR ...            HOMO-3   -> LUMO+2    : 76.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   22 Omega = +11.437094056819 eV  lamdba = +108.42 nm <FT> = +17.2404 <K_x> = +0.3927 <K_d> = -6.1960\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = -0.0006 dz = -0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+7    : 75.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   23 Omega = +11.638173234494 eV  lamdba = +106.55 nm <FT> = +17.8946 <K_x> = +0.3355 <K_d> = -6.5919\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0045 dy = -0.0005 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   23 Omega = +11.638173234495 eV  lamdba = +106.55 nm <FT> = +17.8946 <K_x> = +0.3355 <K_d> = -6.5919\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0045 dy = +0.0005 dz = -0.0022 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 91.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   24 Omega = +11.732444595895 eV  lamdba = +105.69 nm <FT> = +17.2225 <K_x> = +0.2548 <K_d> = -5.7449\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = +0.0068 dz = -0.0127 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 73.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   25 Omega = +11.734880568886 eV  lamdba = +105.67 nm <FT> = +18.1891 <K_x> = +0.4068 <K_d> = -6.8610\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0919 dy = +0.0852 dz = -0.1709 |d|^2 = +0.0449 f = +0.0129\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+2    : 74.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   26 Omega = +11.995510740547 eV  lamdba = +103.37 nm <FT> = +17.5211 <K_x> = +0.2257 <K_d> = -5.7513\r\n",
@@ -2108,14 +2108,14 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 88.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   28 Omega = +12.050707029809 eV  lamdba = +102.90 nm <FT> = +17.9128 <K_x> = +0.3947 <K_d> = -6.2568\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
+      "T00 ERR ...   S =   28 Omega = +12.050707029810 eV  lamdba = +102.90 nm <FT> = +17.9128 <K_x> = +0.3947 <K_d> = -6.2568\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 58.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   29 Omega = +12.371078112666 eV  lamdba = +100.23 nm <FT> = +18.1242 <K_x> = +0.3464 <K_d> = -6.0996\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3708 dy = -0.0844 dz = +0.1555 |d|^2 = +0.1688 f = +0.0511\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   30 Omega = +12.410152042691 eV  lamdba = +99.92 nm <FT> = +18.4759 <K_x> = +0.3072 <K_d> = -6.3729\r\n",
+      "T00 ERR ...   S =   30 Omega = +12.410152042692 eV  lamdba = +99.92 nm <FT> = +18.4759 <K_x> = +0.3072 <K_d> = -6.3729\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0012 dy = +0.1348 dz = +0.0727 |d|^2 = +0.0235 f = +0.0071\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+1    : 90.3%\r\n",
       "T00 ERR ... \r\n",
@@ -2123,14 +2123,14 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0321 dy = -0.0293 dz = +0.0569 |d|^2 = +0.0051 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 83.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   32 Omega = +13.031157884287 eV  lamdba = +95.16 nm <FT> = +19.0116 <K_x> = +0.5672 <K_d> = -6.5476\r\n",
+      "T00 ERR ...   S =   32 Omega = +13.031157884288 eV  lamdba = +95.16 nm <FT> = +19.0116 <K_x> = +0.5672 <K_d> = -6.5476\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   33 Omega = +13.196624088842 eV  lamdba = +93.96 nm <FT> = +19.0341 <K_x> = +0.2796 <K_d> = -6.1171\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0510 dy = -0.0297 dz = +0.0701 |d|^2 = +0.0084 f = +0.0027\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 66.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   34 Omega = +13.218258725210 eV  lamdba = +93.81 nm <FT> = +19.1141 <K_x> = +0.9014 <K_d> = -6.7973\r\n",
+      "T00 ERR ...   S =   34 Omega = +13.218258725211 eV  lamdba = +93.81 nm <FT> = +19.1141 <K_x> = +0.9014 <K_d> = -6.7973\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 51.5%\r\n",
       "T00 ERR ... \r\n",
@@ -2138,16 +2138,16 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0501 dy = -0.0275 dz = +0.0557 |d|^2 = +0.0064 f = +0.0021\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 52.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   36 Omega = +13.490151810181 eV  lamdba = +91.92 nm <FT> = +19.6582 <K_x> = +0.3693 <K_d> = -6.5374\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.490151810183 eV  lamdba = +91.92 nm <FT> = +19.6582 <K_x> = +0.3693 <K_d> = -6.5374\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0001 dz = +0.0003 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 98.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   37 Omega = +13.528015334160 eV  lamdba = +91.66 nm <FT> = +19.2255 <K_x> = +0.4881 <K_d> = -6.1857\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.1556 dz = -0.0833 |d|^2 = +0.0312 f = +0.0103\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 50.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   38 Omega = +13.587222121225 eV  lamdba = +91.26 nm <FT> = +19.2775 <K_x> = +0.7051 <K_d> = -6.3954\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9283 dy = +0.2115 dz = -0.3895 |d|^2 = +1.0582 f = +0.3522\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9283 dy = -0.2115 dz = +0.3895 |d|^2 = +1.0582 f = +0.3522\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 90.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   39 Omega = +13.696396050091 eV  lamdba = +90.53 nm <FT> = +19.8132 <K_x> = +0.4023 <K_d> = -6.5191\r\n",
@@ -2155,22 +2155,22 @@
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 76.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   40 Omega = +13.814789502946 eV  lamdba = +89.76 nm <FT> = +19.2527 <K_x> = +0.3399 <K_d> = -5.7778\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0019 dy = -0.1569 dz = -0.0832 |d|^2 = +0.0316 f = +0.0107\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   41 Omega = +13.838303499684 eV  lamdba = +89.61 nm <FT> = +19.8423 <K_x> = +0.2382 <K_d> = -6.2422\r\n",
+      "T00 ERR ...   S =   41 Omega = +13.838303499686 eV  lamdba = +89.61 nm <FT> = +19.8423 <K_x> = +0.2382 <K_d> = -6.2422\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 84.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   42 Omega = +14.107197557260 eV  lamdba = +87.90 nm <FT> = +20.0059 <K_x> = +0.5217 <K_d> = -6.4204\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
+      "T00 ERR ...   S =   42 Omega = +14.107197557261 eV  lamdba = +87.90 nm <FT> = +20.0059 <K_x> = +0.5217 <K_d> = -6.4204\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 88.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   43 Omega = +14.229723389708 eV  lamdba = +87.14 nm <FT> = +20.1729 <K_x> = +0.7097 <K_d> = -6.6528\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.9747 dz = -0.5200 |d|^2 = +1.2205 f = +0.4255\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 81.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   44 Omega = +14.400741691281 eV  lamdba = +86.11 nm <FT> = +20.3325 <K_x> = +0.9191 <K_d> = -6.8508\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183\r\n",
+      "T00 ERR ...   S =   44 Omega = +14.400741691282 eV  lamdba = +86.11 nm <FT> = +20.3325 <K_x> = +0.9191 <K_d> = -6.8508\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0058 dy = -1.3423 dz = -0.7193 |d|^2 = +2.3193 f = +0.8183\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 68.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   45 Omega = +14.597323063058 eV  lamdba = +84.95 nm <FT> = +19.8760 <K_x> = +0.2609 <K_d> = -5.5396\r\n",
@@ -2182,7 +2182,7 @@
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 91.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   47 Omega = +14.764532294447 eV  lamdba = +83.99 nm <FT> = +20.7550 <K_x> = +0.5193 <K_d> = -6.5098\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0063 dy = -0.5688 dz = -0.3068 |d|^2 = +0.4177 f = +0.1511\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0063 dy = +0.5688 dz = +0.3068 |d|^2 = +0.4177 f = +0.1511\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 64.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   48 Omega = +14.775361319291 eV  lamdba = +83.92 nm <FT> = +20.1449 <K_x> = +0.3160 <K_d> = -5.6856\r\n",
@@ -2193,36 +2193,36 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 90.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   50 Omega = +14.931630723563 eV  lamdba = +83.05 nm <FT> = +21.0548 <K_x> = +0.4280 <K_d> = -6.5512\r\n",
+      "T00 ERR ...   S =   50 Omega = +14.931630723562 eV  lamdba = +83.05 nm <FT> = +21.0548 <K_x> = +0.4280 <K_d> = -6.5512\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1656 dy = -0.1646 dz = +0.3069 |d|^2 = +0.1487 f = +0.0544\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 65.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   51 Omega = +15.192869086357 eV  lamdba = +81.62 nm <FT> = +20.7684 <K_x> = +0.4073 <K_d> = -5.9828\r\n",
+      "T00 ERR ...   S =   51 Omega = +15.192869086358 eV  lamdba = +81.62 nm <FT> = +20.7684 <K_x> = +0.4073 <K_d> = -5.9828\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0014 dy = -0.3054 dz = -0.1640 |d|^2 = +0.1202 f = +0.0447\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+5    : 83.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   52 Omega = +15.241705283514 eV  lamdba = +81.36 nm <FT> = +20.8551 <K_x> = +0.4309 <K_d> = -6.0443\r\n",
+      "T00 ERR ...   S =   52 Omega = +15.241705283515 eV  lamdba = +81.36 nm <FT> = +20.8551 <K_x> = +0.4309 <K_d> = -6.0443\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4825 dy = -0.1098 dz = +0.2025 |d|^2 = +0.2859 f = +0.1067\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+5    : 94.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   53 Omega = +15.353381070591 eV  lamdba = +80.76 nm <FT> = +21.3474 <K_x> = +0.4780 <K_d> = -6.4720\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.353381070590 eV  lamdba = +80.76 nm <FT> = +21.3474 <K_x> = +0.4780 <K_d> = -6.4720\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1454 dy = -0.1438 dz = +0.2680 |d|^2 = +0.1137 f = +0.0428\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 71.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   54 Omega = +15.389211815203 eV  lamdba = +80.58 nm <FT> = +21.6996 <K_x> = +0.2628 <K_d> = -6.5732\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0174 dz = +0.0089 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0174 dz = -0.0089 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 80.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   55 Omega = +15.489270308201 eV  lamdba = +80.06 nm <FT> = +21.4245 <K_x> = +0.8508 <K_d> = -6.7859\r\n",
+      "T00 ERR ...   S =   55 Omega = +15.489270308202 eV  lamdba = +80.06 nm <FT> = +21.4245 <K_x> = +0.8508 <K_d> = -6.7859\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+6    : 81.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   56 Omega = +15.635680589537 eV  lamdba = +79.31 nm <FT> = +21.3143 <K_x> = +0.1649 <K_d> = -5.8436\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0108 dy = -0.0152 dz = -0.0143 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...   S =   56 Omega = +15.635680589536 eV  lamdba = +79.31 nm <FT> = +21.3143 <K_x> = +0.1649 <K_d> = -5.8436\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0108 dy = +0.0152 dz = +0.0143 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   57 Omega = +15.767401978126 eV  lamdba = +78.64 nm <FT> = +21.5448 <K_x> = +0.4577 <K_d> = -6.2352\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
+      "T00 ERR ...   S =   57 Omega = +15.767401978125 eV  lamdba = +78.64 nm <FT> = +21.5448 <K_x> = +0.4577 <K_d> = -6.2352\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 61.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   58 Omega = +15.834088721770 eV  lamdba = +78.31 nm <FT> = +21.5459 <K_x> = +0.6456 <K_d> = -6.3574\r\n",
@@ -2230,14 +2230,14 @@
       "T00 ERR ...            HOMO-4   -> LUMO+6    : 70.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   59 Omega = +15.979461296500 eV  lamdba = +77.60 nm <FT> = +21.3088 <K_x> = +0.2473 <K_d> = -5.5766\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1045 dy = +0.0888 dz = -0.2123 |d|^2 = +0.0639 f = +0.0250\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 90.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   60 Omega = +16.182863123889 eV  lamdba = +76.62 nm <FT> = +22.0596 <K_x> = +0.7986 <K_d> = -6.6753\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1710 dy = +0.0370 dz = -0.0697 |d|^2 = +0.0355 f = +0.0141\r\n",
+      "T00 ERR ...   S =   60 Omega = +16.182863123890 eV  lamdba = +76.62 nm <FT> = +22.0596 <K_x> = +0.7986 <K_d> = -6.6753\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1710 dy = -0.0370 dz = +0.0697 |d|^2 = +0.0355 f = +0.0141\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 54.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   61 Omega = +16.228828115494 eV  lamdba = +76.41 nm <FT> = +22.0371 <K_x> = +0.3747 <K_d> = -6.1830\r\n",
+      "T00 ERR ...   S =   61 Omega = +16.228828115495 eV  lamdba = +76.41 nm <FT> = +22.0371 <K_x> = +0.3747 <K_d> = -6.1830\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.0826 dz = -0.0465 |d|^2 = +0.0090 f = +0.0036\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 77.7%\r\n",
       "T00 ERR ... \r\n",
@@ -2250,86 +2250,86 @@
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 58.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   64 Omega = +16.682082184780 eV  lamdba = +74.33 nm <FT> = +22.9054 <K_x> = +0.4007 <K_d> = -6.6240\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0006 dy = +0.0002 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 96.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   65 Omega = +16.792823453934 eV  lamdba = +73.84 nm <FT> = +22.2099 <K_x> = +0.2556 <K_d> = -5.6726\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 80.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   66 Omega = +16.955386049351 eV  lamdba = +73.13 nm <FT> = +22.6553 <K_x> = +0.3785 <K_d> = -6.0784\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 64.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   67 Omega = +16.973898716271 eV  lamdba = +73.05 nm <FT> = +22.7832 <K_x> = +0.5101 <K_d> = -6.3193\r\n",
+      "T00 ERR ...   S =   67 Omega = +16.973898716272 eV  lamdba = +73.05 nm <FT> = +22.7832 <K_x> = +0.5101 <K_d> = -6.3193\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 59.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   68 Omega = +17.207005664713 eV  lamdba = +72.06 nm <FT> = +23.0521 <K_x> = +0.4690 <K_d> = -6.3142\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   69 Omega = +17.284934242964 eV  lamdba = +71.74 nm <FT> = +23.2221 <K_x> = +0.9927 <K_d> = -6.9299\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1774 dy = +0.1777 dz = -0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+2    : 72.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   70 Omega = +17.334356736329 eV  lamdba = +71.53 nm <FT> = +23.6184 <K_x> = +0.2016 <K_d> = -6.4856\r\n",
+      "T00 ERR ...   S =   70 Omega = +17.334356736331 eV  lamdba = +71.53 nm <FT> = +23.6184 <K_x> = +0.2016 <K_d> = -6.4856\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0003 dy = +0.0004 dz = -0.0006 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 97.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   71 Omega = +17.450796710149 eV  lamdba = +71.06 nm <FT> = +22.8597 <K_x> = +0.2423 <K_d> = -5.6512\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4693 dy = -0.1070 dz = +0.1962 |d|^2 = +0.2702 f = +0.1155\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4693 dy = +0.1070 dz = -0.1962 |d|^2 = +0.2702 f = +0.1155\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+3    : 76.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   72 Omega = +17.506559564602 eV  lamdba = +70.83 nm <FT> = +23.4276 <K_x> = +0.5777 <K_d> = -6.4987\r\n",
+      "T00 ERR ...   S =   72 Omega = +17.506559564603 eV  lamdba = +70.83 nm <FT> = +23.4276 <K_x> = +0.5777 <K_d> = -6.4987\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6554 dy = -0.1498 dz = +0.2747 |d|^2 = +0.5274 f = +0.2262\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   73 Omega = +17.658448328796 eV  lamdba = +70.22 nm <FT> = +23.9655 <K_x> = +0.4733 <K_d> = -6.7804\r\n",
+      "T00 ERR ...   S =   73 Omega = +17.658448328798 eV  lamdba = +70.22 nm <FT> = +23.9655 <K_x> = +0.4733 <K_d> = -6.7804\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 67.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   74 Omega = +17.832222921436 eV  lamdba = +69.54 nm <FT> = +23.8664 <K_x> = +1.1237 <K_d> = -7.1579\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4499 dy = -0.4506 dz = +0.8353 |d|^2 = +1.1032 f = +0.4820\r\n",
+      "T00 ERR ...   S =   74 Omega = +17.832222921437 eV  lamdba = +69.54 nm <FT> = +23.8664 <K_x> = +1.1237 <K_d> = -7.1579\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4499 dy = +0.4506 dz = -0.8353 |d|^2 = +1.1032 f = +0.4820\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 64.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   75 Omega = +18.021387353090 eV  lamdba = +68.81 nm <FT> = +23.8688 <K_x> = +1.1177 <K_d> = -6.9651\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0245 dy = -0.2335 dz = +0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   76 Omega = +18.126425189454 eV  lamdba = +68.41 nm <FT> = +24.4263 <K_x> = +0.5427 <K_d> = -6.8426\r\n",
+      "T00 ERR ...   S =   76 Omega = +18.126425189455 eV  lamdba = +68.41 nm <FT> = +24.4263 <K_x> = +0.5427 <K_d> = -6.8426\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0043 dy = -0.6951 dz = -0.3712 |d|^2 = +0.6209 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 74.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   77 Omega = +18.280564384457 eV  lamdba = +67.83 nm <FT> = +24.1717 <K_x> = +0.5311 <K_d> = -6.4223\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214\r\n",
+      "T00 ERR ...   S =   77 Omega = +18.280564384459 eV  lamdba = +67.83 nm <FT> = +24.1717 <K_x> = +0.5311 <K_d> = -6.4223\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1432 dy = +0.0751 dz = -0.1472 |d|^2 = +0.0478 f = +0.0214\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   78 Omega = +18.283982068773 eV  lamdba = +67.82 nm <FT> = +24.4067 <K_x> = +0.2314 <K_d> = -6.3541\r\n",
+      "T00 ERR ...   S =   78 Omega = +18.283982068775 eV  lamdba = +67.82 nm <FT> = +24.4067 <K_x> = +0.2314 <K_d> = -6.3541\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1858 dy = +0.1062 dz = -0.2215 |d|^2 = +0.0949 f = +0.0425\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 73.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   79 Omega = +18.470647917508 eV  lamdba = +67.13 nm <FT> = +24.1644 <K_x> = +0.7621 <K_d> = -6.4558\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1408 dy = -0.0312 dz = +0.0596 |d|^2 = +0.0243 f = +0.0110\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1408 dy = +0.0312 dz = -0.0596 |d|^2 = +0.0243 f = +0.0110\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   80 Omega = +18.501034292141 eV  lamdba = +67.02 nm <FT> = +24.0064 <K_x> = +0.3439 <K_d> = -5.8493\r\n",
+      "T00 ERR ...   S =   80 Omega = +18.501034292140 eV  lamdba = +67.02 nm <FT> = +24.0064 <K_x> = +0.3439 <K_d> = -5.8493\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0023 dy = -0.0564 dz = -0.0289 |d|^2 = +0.0040 f = +0.0018\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 76.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   81 Omega = +18.554177290448 eV  lamdba = +66.83 nm <FT> = +24.8994 <K_x> = +0.2396 <K_d> = -6.5848\r\n",
+      "T00 ERR ...   S =   81 Omega = +18.554177290450 eV  lamdba = +66.83 nm <FT> = +24.8994 <K_x> = +0.2396 <K_d> = -6.5848\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   82 Omega = +18.557197978773 eV  lamdba = +66.82 nm <FT> = +24.3735 <K_x> = +0.2901 <K_d> = -6.1064\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = -0.0364 dz = -0.0211 |d|^2 = +0.0018 f = +0.0008\r\n",
+      "T00 ERR ...   S =   82 Omega = +18.557197978772 eV  lamdba = +66.82 nm <FT> = +24.3735 <K_x> = +0.2901 <K_d> = -6.1064\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = +0.0364 dz = +0.0211 |d|^2 = +0.0018 f = +0.0008\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   83 Omega = +18.916704390860 eV  lamdba = +65.55 nm <FT> = +24.8663 <K_x> = +0.3752 <K_d> = -6.3247\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.4154 dz = +0.2217 |d|^2 = +0.2217 f = +0.1028\r\n",
+      "T00 ERR ...   S =   83 Omega = +18.916704390861 eV  lamdba = +65.55 nm <FT> = +24.8663 <K_x> = +0.3752 <K_d> = -6.3247\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.4154 dz = -0.2217 |d|^2 = +0.2217 f = +0.1028\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   84 Omega = +18.980757746027 eV  lamdba = +65.33 nm <FT> = +24.7639 <K_x> = +0.5804 <K_d> = -6.3635\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5734 dy = -0.1297 dz = +0.2407 |d|^2 = +0.4035 f = +0.1877\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+4    : 81.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   85 Omega = +19.036341604843 eV  lamdba = +65.14 nm <FT> = +24.5137 <K_x> = +0.2324 <K_d> = -5.7097\r\n",
+      "T00 ERR ...   S =   85 Omega = +19.036341604844 eV  lamdba = +65.14 nm <FT> = +24.5137 <K_x> = +0.2324 <K_d> = -5.7097\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.4329 dz = +0.2321 |d|^2 = +0.2413 f = +0.1125\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 68.3%\r\n",
       "T00 ERR ... \r\n",
@@ -2337,27 +2337,27 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = +0.0446 dz = -0.0845 |d|^2 = +0.0112 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 97.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   87 Omega = +19.375432848466 eV  lamdba = +64.00 nm <FT> = +24.9603 <K_x> = +0.5194 <K_d> = -6.1043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.2406 dz = -0.1288 |d|^2 = +0.0745 f = +0.0354\r\n",
+      "T00 ERR ...   S =   87 Omega = +19.375432848467 eV  lamdba = +64.00 nm <FT> = +24.9603 <K_x> = +0.5194 <K_d> = -6.1043\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   88 Omega = +19.387411690276 eV  lamdba = +63.96 nm <FT> = +25.4776 <K_x> = +1.0199 <K_d> = -7.1101\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0008 dy = +0.0020 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   89 Omega = +19.429249581683 eV  lamdba = +63.82 nm <FT> = +25.0586 <K_x> = +0.5572 <K_d> = -6.1865\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0018 dy = -0.5711 dz = -0.3054 |d|^2 = +0.4194 f = +0.1996\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.5711 dz = +0.3054 |d|^2 = +0.4194 f = +0.1996\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 72.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.600799803956 eV  lamdba = +63.26 nm <FT> = +25.6622 <K_x> = +0.2669 <K_d> = -6.3282\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0111 dy = +0.0007 dz = +0.0061 |d|^2 = +0.0002 f = +0.0001\r\n",
+      "T00 ERR ...   S =   90 Omega = +19.600799803955 eV  lamdba = +63.26 nm <FT> = +25.6622 <K_x> = +0.2669 <K_d> = -6.3282\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0111 dy = -0.0007 dz = -0.0061 |d|^2 = +0.0002 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   91 Omega = +19.738325317149 eV  lamdba = +62.82 nm <FT> = +25.5643 <K_x> = +0.5672 <K_d> = -6.3932\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4868 dy = -0.1108 dz = +0.2045 |d|^2 = +0.2911 f = +0.1408\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4868 dy = +0.1108 dz = -0.2045 |d|^2 = +0.2911 f = +0.1408\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+7    : 53.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   92 Omega = +19.948589094460 eV  lamdba = +62.16 nm <FT> = +25.8196 <K_x> = +0.3256 <K_d> = -6.1965\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = -0.0203 dz = -0.0099 |d|^2 = +0.0005 f = +0.0002\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = +0.0203 dz = +0.0099 |d|^2 = +0.0005 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 56.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   93 Omega = +19.983406443168 eV  lamdba = +62.05 nm <FT> = +25.5231 <K_x> = +0.2049 <K_d> = -5.7447\r\n",
@@ -2365,36 +2365,36 @@
       "T00 ERR ...            HOMO-9   -> LUMO+5    : 59.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   94 Omega = +20.079008421051 eV  lamdba = +61.76 nm <FT> = +25.9249 <K_x> = +0.3583 <K_d> = -6.2042\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.3723 dz = -0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   95 Omega = +20.083646573412 eV  lamdba = +61.74 nm <FT> = +26.4328 <K_x> = +0.4891 <K_d> = -6.8382\r\n",
+      "T00 ERR ...   S =   95 Omega = +20.083646573413 eV  lamdba = +61.74 nm <FT> = +26.4328 <K_x> = +0.4891 <K_d> = -6.8382\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3755 dy = -0.0915 dz = +0.1542 |d|^2 = +0.1732 f = +0.0852\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 70.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   96 Omega = +20.202989692085 eV  lamdba = +61.38 nm <FT> = +26.1553 <K_x> = +0.5266 <K_d> = -6.4789\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   97 Omega = +20.419705422125 eV  lamdba = +60.73 nm <FT> = +26.7498 <K_x> = +0.3174 <K_d> = -6.6475\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1117 dy = -0.1102 dz = +0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
+      "T00 ERR ...   S =   97 Omega = +20.419705422126 eV  lamdba = +60.73 nm <FT> = +26.7498 <K_x> = +0.3174 <K_d> = -6.6475\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   98 Omega = +20.509800195899 eV  lamdba = +60.46 nm <FT> = +26.0093 <K_x> = +0.6194 <K_d> = -6.1189\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0025 dy = +0.6932 dz = +0.3714 |d|^2 = +0.6185 f = +0.3108\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   99 Omega = +20.515415611503 eV  lamdba = +60.44 nm <FT> = +26.4548 <K_x> = +0.1619 <K_d> = -6.1013\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0209 dz = -0.0117 |d|^2 = +0.0006 f = +0.0003\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0209 dz = +0.0117 |d|^2 = +0.0006 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 82.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =  100 Omega = +20.593706385431 eV  lamdba = +60.21 nm <FT> = +26.6946 <K_x> = +0.6498 <K_d> = -6.7507\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1239 dy = -0.0289 dz = +0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 69.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 BSE calculation took 6.775729977 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 BSE calculation took 6.845058319 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -2405,14 +2405,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Using 4 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Using 4 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -2423,12 +2423,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2438,10 +2438,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 2952 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 2952 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +18.3248 +17.5402 +34.3429   -0.1516   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   C   +18.6044 +20.1066 +34.4454   -0.2050   +0.0000 +0.0000 +0.0000\r\n",
@@ -2495,90 +2495,90 @@
       "T00 ERR ...   C   +20.3070 +16.9618 -14.4877   -0.1503   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (2902 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Nuclei-external site interaction energy 0.0020705494\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:57:54 Calculating atom density for S\r\n",
-      "T00 ERR ... 2024-2-1 4:57:55 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Nuclei-external site interaction energy 0.0020705494\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:59:1 Calculating atom density for S\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.085568308\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.199813686901\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.149966224\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.1259487816\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Delta Etot -0.0643979164366\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.183102233\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.0830856173014\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Delta Etot -0.0331360088486\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.248482102\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.0178593731331\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Delta Etot -0.0653798694806\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.249359132\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.0151290032434\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -0.000877030217907\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251505345\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.00316902860129\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -0.00214621286375\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251335563\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.00439598524456\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot 0.00016978259896\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251637988\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.00089271069351\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -0.000302425524978\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251646292\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 1.5906006955e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -8.30334920465e-06\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 9.32906561788e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -2.04840944207e-09\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DIIs error 3.19171037695e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Delta Etot -7.31574800739e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Iteration 12 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DIIs error 3.41304252713e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Delta Etot -1.2073542166e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Iteration 13 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DIIs error 2.12495317766e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Delta Etot -4.09272615798e-12\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Iteration 14 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DIIs error 2.27911890399e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Delta Etot -4.54747350886e-13\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 2.2791189e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Final Single Point Energy -550.251646295 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Final Local Exc contribution -36.714180508 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Total Energy -550.085568308\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 DIIs error 0.199813686901\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.149966224\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.1259487816\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.0643979164356\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.183102233\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0830856173014\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.033136008851\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.248482102\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0178593731331\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.0653798694808\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.249359132\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0151290032434\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.000877030217339\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.251505345\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.00316902860086\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.00214621286614\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.251335563\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0043959852443\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot 0.00016978260021\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251637988\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 0.000892710692301\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -0.000302425523159\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646292\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 1.59060069745e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -8.30335022783e-06\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 9.32906564207e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -2.04727257369e-09\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 3.19171037828e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -7.30437932361e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 12 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 3.41304244155e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -1.23122845253e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 13 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 DIIs error 2.12495311513e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Delta Etot -3.63797880709e-12\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Iteration 14 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 DIIs error 2.27911828578e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Delta Etot -9.09494701773e-13\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911829e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Final Single Point Energy -550.251646295 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Final Local Exc contribution -36.714180508 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9723078261\r\n",
@@ -2638,17 +2638,17 @@
       "T00 ERR ...     54      0   +1.6255836440\r\n",
       "T00 ERR ...     55      0   +1.8651641973\r\n",
       "T00 ERR ...     56      0   +1.9759184857\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.244286847414\r\n",
       "\t\t dy=0.0461309778123\r\n",
       "\t\t dz=-0.127185037772\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DFT calculation took 6.231076632 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 DFT calculation took 6.315533786 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -2663,9 +2663,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Using 4 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Using 4 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -2675,20 +2675,20 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Scissor shifting DFT energies by: 0 Hrt\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Increase the grid search interval\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166652 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478\r\n",
@@ -2748,8 +2748,8 @@
       "T00 ERR ...   Level =   54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298\r\n",
       "T00 ERR ...   Level =   55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.0083 GWA = +2.1464\r\n",
       "T00 ERR ...   Level =   56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -102.447805 DQP = -102.447831 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.513718 DQP = -10.514032 \r\n",
@@ -2808,23 +2808,23 @@
       "T00 ERR ...   Level =   54 PQP = +1.829840 DQP = +1.835975 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.146378 DQP = +2.156691 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.208405 DQP = +2.233251 \r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 GW calculation took 1.168939631 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0    0          200 \t 7.96e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0    1          310 \t 1.04e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:1    2          420 \t 6.95e-04 \t 46.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3- Davidson ran for 3.198565502secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 GW calculation took 1.225008719 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6    0          200 \t 7.96e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:7    1          310 \t 1.04e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:8    2          420 \t 6.95e-04 \t 46.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9- Davidson ran for 3.211505937secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +3.818144274952 eV  lamdba = +324.77 nm <FT> = +12.4646 <K_d> = -8.6464\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.0%\r\n",
@@ -2832,16 +2832,16 @@
       "T00 ERR ...   T =    2 Omega = +4.700383803467 eV  lamdba = +263.81 nm <FT> = +12.1069 <K_d> = -7.4065\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 95.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +6.160338379654 eV  lamdba = +201.29 nm <FT> = +14.1197 <K_d> = -7.9594\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.160338379656 eV  lamdba = +201.29 nm <FT> = +14.1197 <K_d> = -7.9594\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 62.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +6.724265668358 eV  lamdba = +184.41 nm <FT> = +14.2503 <K_d> = -7.5260\r\n",
+      "T00 ERR ...   T =    4 Omega = +6.724265668360 eV  lamdba = +184.41 nm <FT> = +14.2503 <K_d> = -7.5260\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 69.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +7.131417844209 eV  lamdba = +173.88 nm <FT> = +13.8517 <K_d> = -6.7203\r\n",
+      "T00 ERR ...   T =    5 Omega = +7.131417844207 eV  lamdba = +173.88 nm <FT> = +13.8517 <K_d> = -6.7203\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 69.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +7.260458423364 eV  lamdba = +170.79 nm <FT> = +14.1685 <K_d> = -6.9080\r\n",
+      "T00 ERR ...   T =    6 Omega = +7.260458423361 eV  lamdba = +170.79 nm <FT> = +14.1685 <K_d> = -6.9080\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 71.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +7.631543394233 eV  lamdba = +162.48 nm <FT> = +14.5166 <K_d> = -6.8850\r\n",
@@ -2853,10 +2853,10 @@
       "T00 ERR ...   T =    9 Omega = +8.739020767009 eV  lamdba = +141.89 nm <FT> = +15.7259 <K_d> = -6.9869\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 89.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +8.868063186400 eV  lamdba = +139.83 nm <FT> = +16.9033 <K_d> = -8.0353\r\n",
+      "T00 ERR ...   T =   10 Omega = +8.868063186398 eV  lamdba = +139.83 nm <FT> = +16.9033 <K_d> = -8.0353\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   11 Omega = +8.895186988331 eV  lamdba = +139.40 nm <FT> = +15.7561 <K_d> = -6.8609\r\n",
+      "T00 ERR ...   T =   11 Omega = +8.895186988330 eV  lamdba = +139.40 nm <FT> = +15.7561 <K_d> = -6.8609\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 71.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   12 Omega = +8.968190542032 eV  lamdba = +138.27 nm <FT> = +15.4781 <K_d> = -6.5099\r\n",
@@ -2876,49 +2876,49 @@
       "T00 ERR ...   T =   17 Omega = +10.108273903770 eV  lamdba = +122.67 nm <FT> = +16.3849 <K_d> = -6.2767\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 84.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   18 Omega = +10.365480657142 eV  lamdba = +119.63 nm <FT> = +16.6468 <K_d> = -6.2813\r\n",
+      "T00 ERR ...   T =   18 Omega = +10.365480657144 eV  lamdba = +119.63 nm <FT> = +16.6468 <K_d> = -6.2813\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   19 Omega = +10.842904490657 eV  lamdba = +114.36 nm <FT> = +18.8301 <K_d> = -7.9872\r\n",
+      "T00 ERR ...   T =   19 Omega = +10.842904490656 eV  lamdba = +114.36 nm <FT> = +18.8301 <K_d> = -7.9872\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+4    : 50.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   20 Omega = +10.876356598947 eV  lamdba = +114.01 nm <FT> = +17.9552 <K_d> = -7.0788\r\n",
+      "T00 ERR ...   T =   20 Omega = +10.876356598948 eV  lamdba = +114.01 nm <FT> = +17.9552 <K_d> = -7.0788\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   21 Omega = +10.898920646067 eV  lamdba = +113.77 nm <FT> = +17.6234 <K_d> = -6.7245\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   22 Omega = +11.003482183133 eV  lamdba = +112.69 nm <FT> = +17.1337 <K_d> = -6.1302\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   23 Omega = +11.042506156231 eV  lamdba = +112.29 nm <FT> = +17.8604 <K_d> = -6.8179\r\n",
+      "T00 ERR ...   T =   23 Omega = +11.042506156234 eV  lamdba = +112.29 nm <FT> = +17.8604 <K_d> = -6.8179\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 69.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   24 Omega = +11.089905396535 eV  lamdba = +111.81 nm <FT> = +17.2457 <K_d> = -6.1558\r\n",
+      "T00 ERR ...   T =   24 Omega = +11.089905396534 eV  lamdba = +111.81 nm <FT> = +17.2457 <K_d> = -6.1558\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   25 Omega = +11.126230816244 eV  lamdba = +111.45 nm <FT> = +18.3692 <K_d> = -7.2430\r\n",
+      "T00 ERR ...   T =   25 Omega = +11.126230816246 eV  lamdba = +111.45 nm <FT> = +18.3692 <K_d> = -7.2430\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   26 Omega = +11.331272108259 eV  lamdba = +109.43 nm <FT> = +17.6818 <K_d> = -6.3505\r\n",
+      "T00 ERR ...   T =   26 Omega = +11.331272108257 eV  lamdba = +109.43 nm <FT> = +17.6818 <K_d> = -6.3505\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 50.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   27 Omega = +11.508735747249 eV  lamdba = +107.74 nm <FT> = +18.6907 <K_d> = -7.1819\r\n",
+      "T00 ERR ...   T =   27 Omega = +11.508735747248 eV  lamdba = +107.74 nm <FT> = +18.6907 <K_d> = -7.1819\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   28 Omega = +11.618312094532 eV  lamdba = +106.73 nm <FT> = +17.3404 <K_d> = -5.7221\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   29 Omega = +11.704347183182 eV  lamdba = +105.94 nm <FT> = +19.4985 <K_d> = -7.7941\r\n",
+      "T00 ERR ...   T =   29 Omega = +11.704347183181 eV  lamdba = +105.94 nm <FT> = +19.4985 <K_d> = -7.7941\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   30 Omega = +11.711718958806 eV  lamdba = +105.88 nm <FT> = +19.4826 <K_d> = -7.7709\r\n",
+      "T00 ERR ...   T =   30 Omega = +11.711718958805 eV  lamdba = +105.88 nm <FT> = +19.4826 <K_d> = -7.7709\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   31 Omega = +11.948416609507 eV  lamdba = +103.78 nm <FT> = +17.5146 <K_d> = -5.5662\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 82.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   32 Omega = +11.970774401533 eV  lamdba = +103.59 nm <FT> = +20.4957 <K_d> = -8.5249\r\n",
+      "T00 ERR ...   T =   32 Omega = +11.970774401532 eV  lamdba = +103.59 nm <FT> = +20.4957 <K_d> = -8.5249\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   33 Omega = +12.157545907923 eV  lamdba = +101.99 nm <FT> = +20.0727 <K_d> = -7.9151\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   34 Omega = +12.211215681371 eV  lamdba = +101.55 nm <FT> = +19.0990 <K_d> = -6.8878\r\n",
+      "T00 ERR ...   T =   34 Omega = +12.211215681373 eV  lamdba = +101.55 nm <FT> = +19.0990 <K_d> = -6.8878\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 51.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   35 Omega = +12.260441434391 eV  lamdba = +101.14 nm <FT> = +20.2778 <K_d> = -8.0173\r\n",
+      "T00 ERR ...   T =   35 Omega = +12.260441434390 eV  lamdba = +101.14 nm <FT> = +20.2778 <K_d> = -8.0173\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   36 Omega = +12.531466277603 eV  lamdba = +98.95 nm <FT> = +19.3627 <K_d> = -6.8312\r\n",
+      "T00 ERR ...   T =   36 Omega = +12.531466277601 eV  lamdba = +98.95 nm <FT> = +19.3627 <K_d> = -6.8312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 52.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   37 Omega = +12.710559787060 eV  lamdba = +97.56 nm <FT> = +19.5523 <K_d> = -6.8418\r\n",
@@ -2949,7 +2949,7 @@
       "T00 ERR ...   T =   47 Omega = +14.073023204442 eV  lamdba = +88.11 nm <FT> = +20.5653 <K_d> = -6.4922\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 57.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   48 Omega = +14.089537874400 eV  lamdba = +88.01 nm <FT> = +20.9462 <K_d> = -6.8566\r\n",
+      "T00 ERR ...   T =   48 Omega = +14.089537874401 eV  lamdba = +88.01 nm <FT> = +20.9462 <K_d> = -6.8566\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 84.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   49 Omega = +14.331561768616 eV  lamdba = +86.52 nm <FT> = +20.8957 <K_d> = -6.5641\r\n",
@@ -2965,26 +2965,26 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.911865306676 eV  lamdba = +83.16 nm <FT> = +21.5240 <K_d> = -6.6121\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +15.023612400469 eV  lamdba = +82.54 nm <FT> = +21.7553 <K_d> = -6.7317\r\n",
+      "T00 ERR ...   T =   55 Omega = +15.023612400472 eV  lamdba = +82.54 nm <FT> = +21.7553 <K_d> = -6.7317\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 67.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   56 Omega = +15.096982424194 eV  lamdba = +82.14 nm <FT> = +21.5109 <K_d> = -6.4140\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 90.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   57 Omega = +15.281667023801 eV  lamdba = +81.14 nm <FT> = +21.2658 <K_d> = -5.9842\r\n",
+      "T00 ERR ...   T =   57 Omega = +15.281667023802 eV  lamdba = +81.14 nm <FT> = +21.2658 <K_d> = -5.9842\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   58 Omega = +15.418273188636 eV  lamdba = +80.42 nm <FT> = +21.6049 <K_d> = -6.1867\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 72.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   59 Omega = +15.445957717728 eV  lamdba = +80.28 nm <FT> = +22.0825 <K_d> = -6.6365\r\n",
+      "T00 ERR ...   T =   59 Omega = +15.445957717726 eV  lamdba = +80.28 nm <FT> = +22.0825 <K_d> = -6.6365\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 54.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   60 Omega = +15.702647139990 eV  lamdba = +78.97 nm <FT> = +21.2964 <K_d> = -5.5938\r\n",
+      "T00 ERR ...   T =   60 Omega = +15.702647139989 eV  lamdba = +78.97 nm <FT> = +21.2964 <K_d> = -5.5938\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 76.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   61 Omega = +15.755970297526 eV  lamdba = +78.70 nm <FT> = +21.8586 <K_d> = -6.1026\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   62 Omega = +15.794237212929 eV  lamdba = +78.51 nm <FT> = +22.3890 <K_d> = -6.5948\r\n",
+      "T00 ERR ...   T =   62 Omega = +15.794237212930 eV  lamdba = +78.51 nm <FT> = +22.3890 <K_d> = -6.5948\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   63 Omega = +15.887784443830 eV  lamdba = +78.05 nm <FT> = +21.9590 <K_d> = -6.0713\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 53.9%\r\n",
@@ -2992,11 +2992,11 @@
       "T00 ERR ...   T =   64 Omega = +15.927972286889 eV  lamdba = +77.85 nm <FT> = +22.8412 <K_d> = -6.9133\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 84.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   65 Omega = +16.046005198006 eV  lamdba = +77.28 nm <FT> = +22.2909 <K_d> = -6.2448\r\n",
+      "T00 ERR ...   T =   65 Omega = +16.046005198007 eV  lamdba = +77.28 nm <FT> = +22.2909 <K_d> = -6.2448\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   66 Omega = +16.242258888105 eV  lamdba = +76.34 nm <FT> = +22.9788 <K_d> = -6.7366\r\n",
+      "T00 ERR ...   T =   66 Omega = +16.242258888107 eV  lamdba = +76.34 nm <FT> = +22.9788 <K_d> = -6.7366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   67 Omega = +16.320942318623 eV  lamdba = +75.98 nm <FT> = +23.0225 <K_d> = -6.7016\r\n",
+      "T00 ERR ...   T =   67 Omega = +16.320942318621 eV  lamdba = +75.98 nm <FT> = +23.0225 <K_d> = -6.7016\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   68 Omega = +16.463292257125 eV  lamdba = +75.32 nm <FT> = +22.6421 <K_d> = -6.1788\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 55.2%\r\n",
@@ -3004,7 +3004,7 @@
       "T00 ERR ...   T =   69 Omega = +16.574264452737 eV  lamdba = +74.81 nm <FT> = +24.0419 <K_d> = -7.4677\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 80.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   70 Omega = +16.598967393837 eV  lamdba = +74.70 nm <FT> = +23.0431 <K_d> = -6.4442\r\n",
+      "T00 ERR ...   T =   70 Omega = +16.598967393834 eV  lamdba = +74.70 nm <FT> = +23.0431 <K_d> = -6.4442\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   71 Omega = +16.714574093453 eV  lamdba = +74.19 nm <FT> = +22.3848 <K_d> = -5.6702\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 61.3%\r\n",
@@ -3024,7 +3024,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   77 Omega = +17.457811589558 eV  lamdba = +71.03 nm <FT> = +23.9638 <K_d> = -6.5059\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   78 Omega = +17.605477532238 eV  lamdba = +70.43 nm <FT> = +24.6710 <K_d> = -7.0655\r\n",
+      "T00 ERR ...   T =   78 Omega = +17.605477532239 eV  lamdba = +70.43 nm <FT> = +24.6710 <K_d> = -7.0655\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   79 Omega = +17.775680793352 eV  lamdba = +69.76 nm <FT> = +24.6533 <K_d> = -6.8776\r\n",
       "T00 ERR ...    \r\n",
@@ -3059,7 +3059,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   92 Omega = +19.120040627454 eV  lamdba = +64.85 nm <FT> = +25.4977 <K_d> = -6.3777\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   93 Omega = +19.322600842757 eV  lamdba = +64.17 nm <FT> = +25.9881 <K_d> = -6.6655\r\n",
+      "T00 ERR ...   T =   93 Omega = +19.322600842756 eV  lamdba = +64.17 nm <FT> = +25.9881 <K_d> = -6.6655\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 68.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   94 Omega = +19.442816922448 eV  lamdba = +63.78 nm <FT> = +25.7062 <K_d> = -6.2633\r\n",
@@ -3079,60 +3079,60 @@
       "T00 ERR ...   T =  100 Omega = +20.092955330632 eV  lamdba = +61.71 nm <FT> = +27.0528 <K_d> = -6.9599\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 85.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3    0          200 \t 2.29e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:4    1          310 \t 1.38e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:5    2          420 \t 8.44e-04 \t 47.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6- Davidson ran for 3.553879869secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:59:10    0          200 \t 2.29e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:10    1          310 \t 1.38e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:11    2          420 \t 8.44e-04 \t 47.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13- Davidson ran for 3.919228304secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.277221403723 eV  lamdba = +197.54 nm <FT> = +12.4903 <K_x> = +0.6283 <K_d> = -6.8413\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7165 dy = +0.1500 dz = -0.3083 |d|^2 = +0.6309 f = +0.0970\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7165 dy = -0.1500 dz = +0.3083 |d|^2 = +0.6309 f = +0.0970\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 86.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +6.462618815466 eV  lamdba = +191.87 nm <FT> = +12.6537 <K_x> = +1.1601 <K_d> = -7.3512\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0107 dy = +0.7136 dz = +0.3760 |d|^2 = +0.6507 f = +0.1030\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0107 dy = -0.7136 dz = -0.3760 |d|^2 = +0.6507 f = +0.1030\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +7.602964057433 eV  lamdba = +163.09 nm <FT> = +13.7960 <K_x> = +0.3267 <K_d> = -6.5198\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
+      "T00 ERR ...   S =    3 Omega = +7.602964057431 eV  lamdba = +163.09 nm <FT> = +13.7960 <K_x> = +0.3267 <K_d> = -6.5198\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 66.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +7.686029367839 eV  lamdba = +161.33 nm <FT> = +14.0718 <K_x> = +0.3739 <K_d> = -6.7596\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...   S =    4 Omega = +7.686029367836 eV  lamdba = +161.33 nm <FT> = +14.0718 <K_x> = +0.3739 <K_d> = -6.7596\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0033 dy = +0.0172 dz = +0.0104 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 67.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +8.213989300135 eV  lamdba = +150.96 nm <FT> = +14.5502 <K_x> = +0.5077 <K_d> = -6.8440\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1022 dy = +0.1049 dz = -0.1982 |d|^2 = +0.0607 f = +0.0122\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 95.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +8.428089555983 eV  lamdba = +147.13 nm <FT> = +14.6174 <K_x> = +1.0261 <K_d> = -7.2154\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0736 dy = -0.2474 dz = +0.4487 |d|^2 = +1.4152 f = +0.2922\r\n",
+      "T00 ERR ...   S =    6 Omega = +8.428089555984 eV  lamdba = +147.13 nm <FT> = +14.6174 <K_x> = +1.0261 <K_d> = -7.2154\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0736 dy = +0.2474 dz = -0.4487 |d|^2 = +1.4152 f = +0.2922\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 53.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +8.639968781550 eV  lamdba = +143.52 nm <FT> = +14.6430 <K_x> = +0.8884 <K_d> = -6.8914\r\n",
+      "T00 ERR ...   S =    7 Omega = +8.639968781552 eV  lamdba = +143.52 nm <FT> = +14.6430 <K_x> = +0.8884 <K_d> = -6.8914\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0075 dy = -0.5999 dz = -0.3213 |d|^2 = +0.4632 f = +0.0980\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 63.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +8.950120029683 eV  lamdba = +138.55 nm <FT> = +14.9652 <K_x> = +0.3384 <K_d> = -6.3535\r\n",
+      "T00 ERR ...   S =    8 Omega = +8.950120029684 eV  lamdba = +138.55 nm <FT> = +14.9652 <K_x> = +0.3384 <K_d> = -6.3535\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 72.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +9.225926971429 eV  lamdba = +134.40 nm <FT> = +15.3544 <K_x> = +0.1231 <K_d> = -6.2517\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0028 dy = +0.0030 dz = +0.0033 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0028 dy = -0.0030 dz = -0.0033 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 67.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +9.438749684363 eV  lamdba = +131.37 nm <FT> = +15.1603 <K_x> = +0.1727 <K_d> = -5.8942\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0553 dy = +0.0532 dz = -0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 85.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.562906736020 eV  lamdba = +129.67 nm <FT> = +16.1006 <K_x> = +0.2927 <K_d> = -6.8303\r\n",
@@ -3140,7 +3140,7 @@
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   12 Omega = +9.650345598570 eV  lamdba = +128.49 nm <FT> = +16.1784 <K_x> = +0.4040 <K_d> = -6.9321\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0056 dy = +0.0017 dz = -0.0195 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0056 dy = -0.0017 dz = +0.0195 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 65.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.808473575547 eV  lamdba = +126.42 nm <FT> = +15.7917 <K_x> = +0.4796 <K_d> = -6.4629\r\n",
@@ -3148,14 +3148,14 @@
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 88.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   14 Omega = +10.164272538702 eV  lamdba = +122.00 nm <FT> = +16.4605 <K_x> = +1.1615 <K_d> = -7.4578\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4310 dy = +0.0921 dz = -0.1782 |d|^2 = +0.2259 f = +0.0563\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4310 dy = -0.0921 dz = +0.1782 |d|^2 = +0.2259 f = +0.0563\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 87.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   15 Omega = +10.306594247821 eV  lamdba = +120.31 nm <FT> = +16.9202 <K_x> = +0.3493 <K_d> = -6.9629\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0112 dy = -0.0125 dz = -0.0014 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 84.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   16 Omega = +10.516335512753 eV  lamdba = +117.91 nm <FT> = +16.6203 <K_x> = +0.1302 <K_d> = -6.2341\r\n",
+      "T00 ERR ...   S =   16 Omega = +10.516335512755 eV  lamdba = +117.91 nm <FT> = +16.6203 <K_x> = +0.1302 <K_d> = -6.2341\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0026 dy = +0.0420 dz = +0.0186 |d|^2 = +0.0021 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 57.5%\r\n",
       "T00 ERR ... \r\n",
@@ -3163,80 +3163,80 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0147 dz = +0.0050 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 90.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   18 Omega = +10.952134699057 eV  lamdba = +113.22 nm <FT> = +17.1530 <K_x> = +1.1853 <K_d> = -7.3861\r\n",
+      "T00 ERR ...   S =   18 Omega = +10.952134699055 eV  lamdba = +113.22 nm <FT> = +17.1530 <K_x> = +1.1853 <K_d> = -7.3861\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.8963 dz = -0.4817 |d|^2 = +1.0355 f = +0.2778\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   19 Omega = +11.108263548523 eV  lamdba = +111.63 nm <FT> = +16.5456 <K_x> = +0.0517 <K_d> = -5.4890\r\n",
+      "T00 ERR ...   S =   19 Omega = +11.108263548522 eV  lamdba = +111.63 nm <FT> = +16.5456 <K_x> = +0.0517 <K_d> = -5.4890\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 95.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   20 Omega = +11.322889663395 eV  lamdba = +109.51 nm <FT> = +17.1874 <K_x> = +0.2003 <K_d> = -6.0648\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0267 dy = +0.0277 dz = -0.0649 |d|^2 = +0.0057 f = +0.0016\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0267 dy = -0.0277 dz = +0.0649 |d|^2 = +0.0057 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 78.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   21 Omega = +11.394506015159 eV  lamdba = +108.82 nm <FT> = +18.2516 <K_x> = +0.4272 <K_d> = -7.2843\r\n",
+      "T00 ERR ...   S =   21 Omega = +11.394506015161 eV  lamdba = +108.82 nm <FT> = +18.2516 <K_x> = +0.4272 <K_d> = -7.2843\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   22 Omega = +11.607925466269 eV  lamdba = +106.82 nm <FT> = +17.3130 <K_x> = +0.3574 <K_d> = -6.0625\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0144 dy = +0.0185 dz = -0.0251 |d|^2 = +0.0012 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+7    : 79.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   23 Omega = +11.662795963859 eV  lamdba = +106.32 nm <FT> = +17.9567 <K_x> = +0.3447 <K_d> = -6.6385\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0123 dy = +0.0113 dz = +0.0176 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...   S =   23 Omega = +11.662795963857 eV  lamdba = +106.32 nm <FT> = +17.9567 <K_x> = +0.3447 <K_d> = -6.6385\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0123 dy = -0.0113 dz = -0.0176 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 62.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   24 Omega = +11.756860002566 eV  lamdba = +105.47 nm <FT> = +18.1405 <K_x> = +0.4432 <K_d> = -6.8268\r\n",
+      "T00 ERR ...   S =   24 Omega = +11.756860002568 eV  lamdba = +105.47 nm <FT> = +18.1405 <K_x> = +0.4432 <K_d> = -6.8268\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0834 dy = +0.0943 dz = -0.1890 |d|^2 = +0.0515 f = +0.0148\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   25 Omega = +11.901558729543 eV  lamdba = +104.19 nm <FT> = +17.3294 <K_x> = +0.2544 <K_d> = -5.6823\r\n",
+      "T00 ERR ...   S =   25 Omega = +11.901558729542 eV  lamdba = +104.19 nm <FT> = +17.3294 <K_x> = +0.2544 <K_d> = -5.6823\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 79.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   26 Omega = +12.037040775789 eV  lamdba = +103.02 nm <FT> = +18.0261 <K_x> = +0.4450 <K_d> = -6.4341\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0131 dy = -0.0147 dz = +0.0028 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 53.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   27 Omega = +12.112288296278 eV  lamdba = +102.38 nm <FT> = +18.4099 <K_x> = +0.7554 <K_d> = -7.0530\r\n",
+      "T00 ERR ...   S =   27 Omega = +12.112288296279 eV  lamdba = +102.38 nm <FT> = +18.4099 <K_x> = +0.7554 <K_d> = -7.0530\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = +0.1628 dz = +0.0990 |d|^2 = +0.0363 f = +0.0108\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   28 Omega = +12.150320215136 eV  lamdba = +102.05 nm <FT> = +17.6356 <K_x> = +0.1925 <K_d> = -5.6778\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0618 dy = +0.0845 dz = -0.1210 |d|^2 = +0.0256 f = +0.0076\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0618 dy = -0.0845 dz = +0.1210 |d|^2 = +0.0256 f = +0.0076\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 90.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   29 Omega = +12.369737882801 eV  lamdba = +100.24 nm <FT> = +18.4381 <K_x> = +0.3373 <K_d> = -6.4057\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0168 dy = -0.1299 dz = -0.0784 |d|^2 = +0.0233 f = +0.0071\r\n",
+      "T00 ERR ...   S =   29 Omega = +12.369737882799 eV  lamdba = +100.24 nm <FT> = +18.4381 <K_x> = +0.3373 <K_d> = -6.4057\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0168 dy = +0.1299 dz = +0.0784 |d|^2 = +0.0233 f = +0.0071\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   30 Omega = +12.443950433077 eV  lamdba = +99.65 nm <FT> = +18.1232 <K_x> = +0.3008 <K_d> = -5.9801\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2044 dy = -0.0526 dz = +0.0840 |d|^2 = +0.0516 f = +0.0157\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2044 dy = +0.0526 dz = -0.0840 |d|^2 = +0.0516 f = +0.0157\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   31 Omega = +12.548577041961 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -6.7816\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0165 dy = +0.0300 dz = -0.0644 |d|^2 = +0.0053 f = +0.0016\r\n",
+      "T00 ERR ...   S =   31 Omega = +12.548577041963 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -6.7816\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0165 dy = -0.0300 dz = +0.0644 |d|^2 = +0.0053 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 60.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   32 Omega = +12.976553297250 eV  lamdba = +95.56 nm <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -6.5344\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
+      "T00 ERR ...   S =   32 Omega = +12.976553297249 eV  lamdba = +95.56 nm <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -6.5344\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   33 Omega = +13.206284012300 eV  lamdba = +93.89 nm <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -6.7836\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0327 dy = -0.2502 dz = +0.4241 |d|^2 = +1.3090 f = +0.4235\r\n",
+      "T00 ERR ...   S =   33 Omega = +13.206284012298 eV  lamdba = +93.89 nm <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -6.7836\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   34 Omega = +13.275217384894 eV  lamdba = +93.41 nm <FT> = +19.3090 <K_x> = +0.3481 <K_d> = -6.3819\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0382 dy = +0.0228 dz = -0.0967 |d|^2 = +0.0113 f = +0.0037\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 54.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   35 Omega = +13.560399064693 eV  lamdba = +91.44 nm <FT> = +19.5229 <K_x> = +0.1776 <K_d> = -6.1401\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0087 dy = +0.0341 dz = -0.1210 |d|^2 = +0.0159 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 58.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   36 Omega = +13.599049754538 eV  lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -6.5395\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0070 dy = +0.0147 dz = +0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.599049754539 eV  lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -6.5395\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 97.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   37 Omega = +13.606935903296 eV  lamdba = +91.13 nm <FT> = +19.3205 <K_x> = +0.4711 <K_d> = -6.1847\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0825 dy = -0.2668 dz = -0.0796 |d|^2 = +0.0843 f = +0.0281\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   38 Omega = +13.693115965999 eV  lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -6.3413\r\n",
+      "T00 ERR ...   S =   38 Omega = +13.693115966000 eV  lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -6.3413\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
@@ -3244,22 +3244,22 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0132 dy = -0.0935 dz = +0.2304 |d|^2 = +0.0620 f = +0.0208\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   40 Omega = +13.887476927376 eV  lamdba = +89.29 nm <FT> = +19.3568 <K_x> = +0.2959 <K_d> = -5.7653\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0103 dy = +0.2710 dz = +0.1354 |d|^2 = +0.0919 f = +0.0313\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0103 dy = -0.2710 dz = -0.1354 |d|^2 = +0.0919 f = +0.0313\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   41 Omega = +13.959330130470 eV  lamdba = +88.83 nm <FT> = +19.8859 <K_x> = +0.2090 <K_d> = -6.1355\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   42 Omega = +14.137623956323 eV  lamdba = +87.71 nm <FT> = +20.0551 <K_x> = +0.5871 <K_d> = -6.5045\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0766 dy = -0.2209 dz = +0.4702 |d|^2 = +1.4289 f = +0.4949\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0766 dy = +0.2209 dz = -0.4702 |d|^2 = +1.4289 f = +0.4949\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 65.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   43 Omega = +14.263535336240 eV  lamdba = +86.93 nm <FT> = +20.1826 <K_x> = +0.7262 <K_d> = -6.6452\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0600 dy = +0.7692 dz = +0.4404 |d|^2 = +0.7892 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 62.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   44 Omega = +14.426650670780 eV  lamdba = +85.95 nm <FT> = +20.4878 <K_x> = +0.9303 <K_d> = -6.9914\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0423 dy = -1.3762 dz = -0.7543 |d|^2 = +2.4649 f = +0.8712\r\n",
+      "T00 ERR ...   S =   44 Omega = +14.426650670781 eV  lamdba = +85.95 nm <FT> = +20.4878 <K_x> = +0.9303 <K_d> = -6.9914\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0423 dy = +1.3762 dz = +0.7543 |d|^2 = +2.4649 f = +0.8712\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   45 Omega = +14.592853690428 eV  lamdba = +84.97 nm <FT> = +20.8169 <K_x> = +0.3343 <K_d> = -6.5583\r\n",
@@ -3275,15 +3275,15 @@
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 54.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   48 Omega = +14.882187874599 eV  lamdba = +83.32 nm <FT> = +20.2671 <K_x> = +0.3229 <K_d> = -5.7077\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5647 dy = -0.0351 dz = +0.2955 |d|^2 = +0.4074 f = +0.1486\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5647 dy = +0.0351 dz = -0.2955 |d|^2 = +0.4074 f = +0.1486\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+7    : 84.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   49 Omega = +14.928613007807 eV  lamdba = +83.06 nm <FT> = +20.9576 <K_x> = +0.4786 <K_d> = -6.5076\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1771 dy = -0.1686 dz = +0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 53.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   50 Omega = +14.973168211413 eV  lamdba = +82.81 nm <FT> = +20.5399 <K_x> = +0.1903 <K_d> = -5.7571\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0835 dy = +0.0422 dz = -0.1304 |d|^2 = +0.0258 f = +0.0094\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0835 dy = -0.0422 dz = +0.1304 |d|^2 = +0.0258 f = +0.0094\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 84.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   51 Omega = +15.305042766791 eV  lamdba = +81.02 nm <FT> = +20.8843 <K_x> = +0.4161 <K_d> = -5.9954\r\n",
@@ -3292,7 +3292,7 @@
       "T00 ERR ...   S =   52 Omega = +15.316311114507 eV  lamdba = +80.96 nm <FT> = +20.9096 <K_x> = +0.3832 <K_d> = -5.9764\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4515 dy = -0.0009 dz = +0.2445 |d|^2 = +0.2637 f = +0.0989\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   53 Omega = +15.407588894006 eV  lamdba = +80.48 nm <FT> = +21.8081 <K_x> = +0.3376 <K_d> = -6.7381\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.407588894008 eV  lamdba = +80.48 nm <FT> = +21.8081 <K_x> = +0.3376 <K_d> = -6.7381\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0135 dy = +0.0022 dz = -0.0533 |d|^2 = +0.0030 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 64.0%\r\n",
       "T00 ERR ... \r\n",
@@ -3312,56 +3312,56 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1622 dy = +0.0049 dz = -0.0348 |d|^2 = +0.0275 f = +0.0107\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   58 Omega = +15.928636719951 eV  lamdba = +77.85 nm <FT> = +21.6431 <K_x> = +0.6451 <K_d> = -6.3596\r\n",
+      "T00 ERR ...   S =   58 Omega = +15.928636719952 eV  lamdba = +77.85 nm <FT> = +21.6431 <K_x> = +0.6451 <K_d> = -6.3596\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5481 dy = +0.1608 dz = -0.2226 |d|^2 = +0.3758 f = +0.1467\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   59 Omega = +16.161317413483 eV  lamdba = +76.73 nm <FT> = +21.6726 <K_x> = +0.3120 <K_d> = -5.8233\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0397 dy = -0.2694 dz = +0.0638 |d|^2 = +0.0782 f = +0.0310\r\n",
+      "T00 ERR ...   S =   59 Omega = +16.161317413482 eV  lamdba = +76.73 nm <FT> = +21.6726 <K_x> = +0.3120 <K_d> = -5.8233\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0397 dy = +0.2694 dz = -0.0638 |d|^2 = +0.0782 f = +0.0310\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 59.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   60 Omega = +16.165981716059 eV  lamdba = +76.70 nm <FT> = +21.8232 <K_x> = +0.4076 <K_d> = -6.0649\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0868 dy = -0.2849 dz = -0.2737 |d|^2 = +0.1636 f = +0.0648\r\n",
+      "T00 ERR ...   S =   60 Omega = +16.165981716058 eV  lamdba = +76.70 nm <FT> = +21.8232 <K_x> = +0.4076 <K_d> = -6.0649\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   61 Omega = +16.257142990328 eV  lamdba = +76.27 nm <FT> = +22.1329 <K_x> = +0.9278 <K_d> = -6.8036\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2305 dy = +0.2933 dz = +0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   62 Omega = +16.284808123869 eV  lamdba = +76.14 nm <FT> = +21.9693 <K_x> = +0.4125 <K_d> = -6.0970\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0901 dy = -0.3885 dz = -0.2262 |d|^2 = +0.2102 f = +0.0839\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 73.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   63 Omega = +16.390720476120 eV  lamdba = +75.65 nm <FT> = +21.9678 <K_x> = +0.4380 <K_d> = -6.0151\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1649 dy = -0.5202 dz = -0.3658 |d|^2 = +0.4316 f = +0.1733\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 56.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   64 Omega = +16.713529772272 eV  lamdba = +74.19 nm <FT> = +22.9392 <K_x> = +0.4020 <K_d> = -6.6276\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0097 dy = +0.0070 dz = -0.0200 |d|^2 = +0.0005 f = +0.0002\r\n",
+      "T00 ERR ...   S =   64 Omega = +16.713529772274 eV  lamdba = +74.19 nm <FT> = +22.9392 <K_x> = +0.4020 <K_d> = -6.6276\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0097 dy = -0.0070 dz = +0.0200 |d|^2 = +0.0005 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 59.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   65 Omega = +16.904014962336 eV  lamdba = +73.36 nm <FT> = +22.4277 <K_x> = +0.3124 <K_d> = -5.8361\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8046 dy = +0.1723 dz = -0.3501 |d|^2 = +0.7997 f = +0.3312\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8046 dy = -0.1723 dz = +0.3501 |d|^2 = +0.7997 f = +0.3312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 66.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   66 Omega = +16.988094288097 eV  lamdba = +72.99 nm <FT> = +22.8123 <K_x> = +0.4507 <K_d> = -6.2749\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4239 dy = -0.1363 dz = +0.1748 |d|^2 = +0.2288 f = +0.0952\r\n",
+      "T00 ERR ...   S =   66 Omega = +16.988094288096 eV  lamdba = +72.99 nm <FT> = +22.8123 <K_x> = +0.4507 <K_d> = -6.2749\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4239 dy = +0.1363 dz = -0.1748 |d|^2 = +0.2288 f = +0.0952\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   67 Omega = +17.034095975148 eV  lamdba = +72.80 nm <FT> = +22.8272 <K_x> = +0.3359 <K_d> = -6.1290\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0240 dy = +0.0090 dz = +0.0001 |d|^2 = +0.0007 f = +0.0003\r\n",
+      "T00 ERR ...   S =   67 Omega = +17.034095975147 eV  lamdba = +72.80 nm <FT> = +22.8272 <K_x> = +0.3359 <K_d> = -6.1290\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   68 Omega = +17.214715383252 eV  lamdba = +72.03 nm <FT> = +22.9047 <K_x> = +0.4888 <K_d> = -6.1788\r\n",
+      "T00 ERR ...   S =   68 Omega = +17.214715383251 eV  lamdba = +72.03 nm <FT> = +22.9047 <K_x> = +0.4888 <K_d> = -6.1788\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1186 dy = -0.0235 dz = -0.0735 |d|^2 = +0.0200 f = +0.0084\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   69 Omega = +17.292747174786 eV  lamdba = +71.71 nm <FT> = +23.5705 <K_x> = +0.2318 <K_d> = -6.5095\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0638 dy = +0.0274 dz = -0.0478 |d|^2 = +0.0071 f = +0.0030\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0638 dy = -0.0274 dz = +0.0478 |d|^2 = +0.0071 f = +0.0030\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 93.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   70 Omega = +17.298616204967 eV  lamdba = +71.68 nm <FT> = +23.2613 <K_x> = +0.9645 <K_d> = -6.9272\r\n",
+      "T00 ERR ...   S =   70 Omega = +17.298616204969 eV  lamdba = +71.68 nm <FT> = +23.2613 <K_x> = +0.9645 <K_d> = -6.9272\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   71 Omega = +17.448991088648 eV  lamdba = +71.06 nm <FT> = +23.2748 <K_x> = +0.3041 <K_d> = -6.1299\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2163 dy = -0.0414 dz = +0.1116 |d|^2 = +0.0609 f = +0.0261\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   72 Omega = +17.520647809134 eV  lamdba = +70.77 nm <FT> = +23.0099 <K_x> = +0.5430 <K_d> = -6.0323\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8686 dy = -0.2297 dz = +0.3618 |d|^2 = +0.9382 f = +0.4027\r\n",
+      "T00 ERR ...   S =   72 Omega = +17.520647809133 eV  lamdba = +70.77 nm <FT> = +23.0099 <K_x> = +0.5430 <K_d> = -6.0323\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   73 Omega = +17.715314073744 eV  lamdba = +70.00 nm <FT> = +23.9460 <K_x> = +0.5084 <K_d> = -6.7390\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2562 dy = -0.2285 dz = +0.4571 |d|^2 = +0.3268 f = +0.1418\r\n",
@@ -3381,27 +3381,27 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1445 dy = -0.0036 dz = +0.1074 |d|^2 = +0.0324 f = +0.0146\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   78 Omega = +18.362325034039 eV  lamdba = +67.53 nm <FT> = +24.4927 <K_x> = +0.1908 <K_d> = -6.3211\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1537 dy = -0.1104 dz = +0.2310 |d|^2 = +0.0892 f = +0.0401\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1537 dy = +0.1104 dz = -0.2310 |d|^2 = +0.0892 f = +0.0401\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 76.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   79 Omega = +18.550409183279 eV  lamdba = +66.84 nm <FT> = +24.2870 <K_x> = +0.6684 <K_d> = -6.4050\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0905 dz = -0.0626 |d|^2 = +0.0121 f = +0.0055\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0027 dy = +0.0905 dz = +0.0626 |d|^2 = +0.0121 f = +0.0055\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   80 Omega = +18.569586899643 eV  lamdba = +66.78 nm <FT> = +24.3662 <K_x> = +0.3965 <K_d> = -6.1930\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0332 dy = +0.0930 dz = +0.0308 |d|^2 = +0.0107 f = +0.0049\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 64.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   81 Omega = +18.612252891395 eV  lamdba = +66.62 nm <FT> = +24.9586 <K_x> = +0.2384 <K_d> = -6.5847\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...   S =   81 Omega = +18.612252891394 eV  lamdba = +66.62 nm <FT> = +24.9586 <K_x> = +0.2384 <K_d> = -6.5847\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   82 Omega = +18.645266375804 eV  lamdba = +66.50 nm <FT> = +24.2065 <K_x> = +0.3843 <K_d> = -5.9456\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0233 dy = -0.1204 dz = -0.0524 |d|^2 = +0.0178 f = +0.0081\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 64.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   83 Omega = +18.951259034698 eV  lamdba = +65.43 nm <FT> = +24.8950 <K_x> = +0.3852 <K_d> = -6.3290\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0364 dy = -0.4663 dz = -0.2319 |d|^2 = +0.2726 f = +0.1266\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   84 Omega = +19.045930752231 eV  lamdba = +65.11 nm <FT> = +24.8021 <K_x> = +0.5401 <K_d> = -6.2964\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938\r\n",
@@ -3411,29 +3411,29 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 65.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   86 Omega = +19.319493090348 eV  lamdba = +64.18 nm <FT> = +25.6091 <K_x> = +0.7397 <K_d> = -7.0293\r\n",
+      "T00 ERR ...   S =   86 Omega = +19.319493090347 eV  lamdba = +64.18 nm <FT> = +25.6091 <K_x> = +0.7397 <K_d> = -7.0293\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0489 dy = +0.0392 dz = -0.0885 |d|^2 = +0.0118 f = +0.0056\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 96.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   87 Omega = +19.374810351152 eV  lamdba = +64.00 nm <FT> = +25.4658 <K_x> = +1.0361 <K_d> = -7.1272\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0064 dz = +0.0041 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0064 dz = -0.0041 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 95.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   88 Omega = +19.410446281933 eV  lamdba = +63.88 nm <FT> = +25.0195 <K_x> = +0.5873 <K_d> = -6.1964\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081\r\n",
+      "T00 ERR ...   S =   88 Omega = +19.410446281934 eV  lamdba = +63.88 nm <FT> = +25.0195 <K_x> = +0.5873 <K_d> = -6.1964\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = -0.4296 dz = -0.2052 |d|^2 = +0.2272 f = +0.1081\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   89 Omega = +19.519116513731 eV  lamdba = +63.53 nm <FT> = +25.1591 <K_x> = +0.4968 <K_d> = -6.1367\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0196 dy = -0.4357 dz = -0.2428 |d|^2 = +0.2491 f = +0.1191\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 89.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.715914892808 eV  lamdba = +62.89 nm <FT> = +25.7890 <K_x> = +0.2633 <K_d> = -6.3365\r\n",
+      "T00 ERR ...   S =   90 Omega = +19.715914892807 eV  lamdba = +62.89 nm <FT> = +25.7890 <K_x> = +0.2633 <K_d> = -6.3365\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   91 Omega = +19.812982932673 eV  lamdba = +62.59 nm <FT> = +25.6717 <K_x> = +0.5817 <K_d> = -6.4404\r\n",
+      "T00 ERR ...   S =   91 Omega = +19.812982932674 eV  lamdba = +62.59 nm <FT> = +25.6717 <K_x> = +0.5817 <K_d> = -6.4404\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   92 Omega = +19.937306936555 eV  lamdba = +62.19 nm <FT> = +25.9168 <K_x> = +0.1874 <K_d> = -6.1669\r\n",
+      "T00 ERR ...   S =   92 Omega = +19.937306936556 eV  lamdba = +62.19 nm <FT> = +25.9168 <K_x> = +0.1874 <K_d> = -6.1669\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0617 dy = +0.1065 dz = -0.0042 |d|^2 = +0.0152 f = +0.0074\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 81.9%\r\n",
       "T00 ERR ... \r\n",
@@ -3442,35 +3442,35 @@
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 86.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   94 Omega = +20.070715566548 eV  lamdba = +61.78 nm <FT> = +25.6566 <K_x> = +0.1807 <K_d> = -5.7666\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   95 Omega = +20.134450706713 eV  lamdba = +61.59 nm <FT> = +25.8790 <K_x> = +0.4517 <K_d> = -6.1962\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0129 dy = +0.3427 dz = +0.1842 |d|^2 = +0.1515 f = +0.0747\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0129 dy = -0.3427 dz = -0.1842 |d|^2 = +0.1515 f = +0.0747\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   96 Omega = +20.218039740144 eV  lamdba = +61.33 nm <FT> = +26.0618 <K_x> = +0.5037 <K_d> = -6.3475\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1080 dy = +0.0372 dz = -0.0381 |d|^2 = +0.0145 f = +0.0072\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   97 Omega = +20.515749852789 eV  lamdba = +60.44 nm <FT> = +26.8380 <K_x> = +0.3199 <K_d> = -6.6422\r\n",
+      "T00 ERR ...   S =   97 Omega = +20.515749852788 eV  lamdba = +60.44 nm <FT> = +26.8380 <K_x> = +0.3199 <K_d> = -6.6422\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1120 dy = -0.1115 dz = +0.2191 |d|^2 = +0.0730 f = +0.0367\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   98 Omega = +20.551625149066 eV  lamdba = +60.34 nm <FT> = +26.5521 <K_x> = +0.6403 <K_d> = -6.6408\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1019 dy = -0.2932 dz = -0.1384 |d|^2 = +0.1155 f = +0.0582\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 53.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   99 Omega = +20.588338335085 eV  lamdba = +60.23 nm <FT> = +26.2491 <K_x> = +0.6873 <K_d> = -6.3481\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0060 dy = +0.6637 dz = +0.3664 |d|^2 = +0.5748 f = +0.2899\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =  100 Omega = +20.614077112945 eV  lamdba = +60.15 nm <FT> = +26.5955 <K_x> = +0.2332 <K_d> = -6.2146\r\n",
+      "T00 ERR ...   S =  100 Omega = +20.614077112944 eV  lamdba = +60.15 nm <FT> = +26.5955 <K_x> = +0.2332 <K_d> = -6.2146\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0051 dy = -0.1405 dz = -0.1277 |d|^2 = +0.0361 f = +0.0182\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 59.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:58:7 BSE calculation took 7.037758454 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:7 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 BSE calculation took 7.415812017 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:58:7 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:58:7 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -3499,10 +3499,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:07.281518Z",
-     "iopub.status.busy": "2024-02-01T04:58:07.281304Z",
-     "iopub.status.idle": "2024-02-01T04:58:07.359695Z",
-     "shell.execute_reply": "2024-02-01T04:58:07.359219Z"
+     "iopub.execute_input": "2024-02-01T10:59:14.237420Z",
+     "iopub.status.busy": "2024-02-01T10:59:14.237209Z",
+     "iopub.status.idle": "2024-02-01T10:59:14.316465Z",
+     "shell.execute_reply": "2024-02-01T10:59:14.315975Z"
     }
    },
    "outputs": [],
@@ -3549,10 +3549,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:07.362413Z",
-     "iopub.status.busy": "2024-02-01T04:58:07.362122Z",
-     "iopub.status.idle": "2024-02-01T04:58:07.711178Z",
-     "shell.execute_reply": "2024-02-01T04:58:07.710540Z"
+     "iopub.execute_input": "2024-02-01T10:59:14.319636Z",
+     "iopub.status.busy": "2024-02-01T10:59:14.319257Z",
+     "iopub.status.idle": "2024-02-01T10:59:14.669723Z",
+     "shell.execute_reply": "2024-02-01T10:59:14.669170Z"
     }
    },
    "outputs": [],
@@ -3570,10 +3570,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:07.714275Z",
-     "iopub.status.busy": "2024-02-01T04:58:07.713986Z",
-     "iopub.status.idle": "2024-02-01T04:58:07.892965Z",
-     "shell.execute_reply": "2024-02-01T04:58:07.892238Z"
+     "iopub.execute_input": "2024-02-01T10:59:14.672552Z",
+     "iopub.status.busy": "2024-02-01T10:59:14.672269Z",
+     "iopub.status.idle": "2024-02-01T10:59:14.852081Z",
+     "shell.execute_reply": "2024-02-01T10:59:14.851365Z"
     }
    },
    "outputs": [
diff --git a/_sources/xtp-tutorials/geometry_optimization.ipynb.txt b/_sources/xtp-tutorials/geometry_optimization.ipynb.txt
index d3a2664fc..f8e99a428 100644
--- a/_sources/xtp-tutorials/geometry_optimization.ipynb.txt
+++ b/_sources/xtp-tutorials/geometry_optimization.ipynb.txt
@@ -16,10 +16,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:09.935774Z",
-     "iopub.status.busy": "2024-02-01T04:58:09.935269Z",
-     "iopub.status.idle": "2024-02-01T04:58:10.479338Z",
-     "shell.execute_reply": "2024-02-01T04:58:10.478784Z"
+     "iopub.execute_input": "2024-02-01T10:59:16.896726Z",
+     "iopub.status.busy": "2024-02-01T10:59:16.896288Z",
+     "iopub.status.idle": "2024-02-01T10:59:17.444611Z",
+     "shell.execute_reply": "2024-02-01T10:59:17.444059Z"
     }
    },
    "outputs": [],
@@ -44,10 +44,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:10.482495Z",
-     "iopub.status.busy": "2024-02-01T04:58:10.482033Z",
-     "iopub.status.idle": "2024-02-01T04:58:10.495524Z",
-     "shell.execute_reply": "2024-02-01T04:58:10.494983Z"
+     "iopub.execute_input": "2024-02-01T10:59:17.447822Z",
+     "iopub.status.busy": "2024-02-01T10:59:17.447326Z",
+     "iopub.status.idle": "2024-02-01T10:59:17.460873Z",
+     "shell.execute_reply": "2024-02-01T10:59:17.460426Z"
     }
    },
    "outputs": [],
@@ -76,10 +76,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:10.498026Z",
-     "iopub.status.busy": "2024-02-01T04:58:10.497829Z",
-     "iopub.status.idle": "2024-02-01T04:58:10.504545Z",
-     "shell.execute_reply": "2024-02-01T04:58:10.504108Z"
+     "iopub.execute_input": "2024-02-01T10:59:17.463284Z",
+     "iopub.status.busy": "2024-02-01T10:59:17.463087Z",
+     "iopub.status.idle": "2024-02-01T10:59:17.470063Z",
+     "shell.execute_reply": "2024-02-01T10:59:17.469534Z"
     }
    },
    "outputs": [],
@@ -116,10 +116,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:10.507002Z",
-     "iopub.status.busy": "2024-02-01T04:58:10.506684Z",
-     "iopub.status.idle": "2024-02-01T04:58:57.495483Z",
-     "shell.execute_reply": "2024-02-01T04:58:57.494983Z"
+     "iopub.execute_input": "2024-02-01T10:59:17.472588Z",
+     "iopub.status.busy": "2024-02-01T10:59:17.472395Z",
+     "iopub.status.idle": "2024-02-01T11:00:06.108903Z",
+     "shell.execute_reply": "2024-02-01T11:00:06.108308Z"
     }
    },
    "outputs": [
@@ -169,8 +169,8 @@
     {
      "data": {
       "text/plain": [
-       "array([[-2.68871588e-04,  2.63021889e-05,  3.15593105e-01],\n",
-       "       [ 2.68871950e-04, -2.63027431e-05, -3.15593106e-01]])"
+       "array([[-2.68871581e-04,  2.63021036e-05,  3.15593105e-01],\n",
+       "       [ 2.68871901e-04, -2.63027573e-05, -3.15593106e-01]])"
       ]
      },
      "execution_count": 4,
@@ -196,10 +196,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:57.498090Z",
-     "iopub.status.busy": "2024-02-01T04:58:57.497895Z",
-     "iopub.status.idle": "2024-02-01T05:30:10.359825Z",
-     "shell.execute_reply": "2024-02-01T05:30:10.359359Z"
+     "iopub.execute_input": "2024-02-01T11:00:06.111803Z",
+     "iopub.status.busy": "2024-02-01T11:00:06.111307Z",
+     "iopub.status.idle": "2024-02-01T11:38:34.180187Z",
+     "shell.execute_reply": "2024-02-01T11:38:34.179716Z"
     }
    },
    "outputs": [
@@ -247,7 +247,7 @@
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml                Step[ FC]     Time          Energy          fmax\n",
-      "BFGSLineSearch:    0[  0] 04:59:48     -113.101116        0.3156\n",
+      "BFGSLineSearch:    0[  0] 11:00:58     -113.101116        0.3156\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -833,6 +833,16 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    1[ 15] 11:14:04     -113.101116        0.1018\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -941,6 +951,10 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    2[ 18] 11:16:42     -113.101116        0.1018\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -977,6 +991,10 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    3[ 19] 11:17:35     -113.101116        0.1018\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1106,8 +1124,94 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    1[ 24] 05:18:23     -113.101116        0.1018\n",
-      " Using 2 threads\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
@@ -1263,7 +1367,22 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    2[ 28] 05:21:47     -113.101116        0.1018\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    4[ 30] 11:26:22     -113.101116        0.1018\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1303,7 +1422,85 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    3[ 29] 05:22:38     -113.101116        0.1018\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    5[ 33] 11:29:00     -113.101116        0.1018\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1460,7 +1657,86 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    4[ 33] 05:26:00     -113.101116        0.1018\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    6[ 37] 11:32:29     -113.101117        0.1018\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    7[ 39] 11:34:13     -113.101121        0.1016\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1617,7 +1893,7 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    5[ 37] 05:29:21     -113.101215        0.0977\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    8[ 43] 11:37:43     -113.101377        0.0906\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1657,7 +1933,7 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    6[ 38] 05:30:10     -113.102309        0.0091\n"
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    9[ 44] 11:38:34     -113.102317        0.0023\n"
      ]
     }
    ],
diff --git a/_sources/xtp-tutorials/single_point.ipynb.txt b/_sources/xtp-tutorials/single_point.ipynb.txt
index c56ab12a3..35c364420 100644
--- a/_sources/xtp-tutorials/single_point.ipynb.txt
+++ b/_sources/xtp-tutorials/single_point.ipynb.txt
@@ -16,10 +16,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:12.603151Z",
-     "iopub.status.busy": "2024-02-01T05:30:12.602958Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.044452Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.043886Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.399707Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.399516Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.844857Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.844295Z"
     }
    },
    "outputs": [],
@@ -42,10 +42,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.047364Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.046998Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.050829Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.050219Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.847826Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.847452Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.850991Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.850400Z"
     }
    },
    "outputs": [],
@@ -69,10 +69,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.053143Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.052928Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.058947Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.058506Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.853467Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.853126Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.859065Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.858519Z"
     }
    },
    "outputs": [],
@@ -94,10 +94,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.061571Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.060999Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.064267Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.063681Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.861719Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.861357Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.864278Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.863685Z"
     }
    },
    "outputs": [],
@@ -118,10 +118,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.066890Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.066557Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.069231Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.068581Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.866587Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.866405Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.869203Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.868603Z"
     }
    },
    "outputs": [],
@@ -143,10 +143,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.071761Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.071401Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.074322Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.073588Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.871616Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.871323Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.874089Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.873480Z"
     }
    },
    "outputs": [],
@@ -166,10 +166,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.076592Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.076388Z",
-     "iopub.status.idle": "2024-02-01T05:30:17.157521Z",
-     "shell.execute_reply": "2024-02-01T05:30:17.156841Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.876544Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.876188Z",
+     "iopub.status.idle": "2024-02-01T11:38:41.045691Z",
+     "shell.execute_reply": "2024-02-01T11:38:41.045107Z"
     }
    },
    "outputs": [
@@ -186,7 +186,7 @@
     {
      "data": {
       "text/plain": [
-       "-113.00304600751417"
+       "-113.00304600751411"
       ]
      },
      "execution_count": 7,
@@ -212,10 +212,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:17.190709Z",
-     "iopub.status.busy": "2024-02-01T05:30:17.190209Z",
-     "iopub.status.idle": "2024-02-01T05:30:17.414388Z",
-     "shell.execute_reply": "2024-02-01T05:30:17.413569Z"
+     "iopub.execute_input": "2024-02-01T11:38:41.078469Z",
+     "iopub.status.busy": "2024-02-01T11:38:41.077943Z",
+     "iopub.status.idle": "2024-02-01T11:38:41.300170Z",
+     "shell.execute_reply": "2024-02-01T11:38:41.299226Z"
     }
    },
    "outputs": [
diff --git a/_sources/xtp/kmclifetime.rst.txt b/_sources/xtp/kmclifetime.rst.txt
index b8d66c8c4..713d16cfd 100644
--- a/_sources/xtp/kmclifetime.rst.txt
+++ b/_sources/xtp/kmclifetime.rst.txt
@@ -62,6 +62,10 @@ The following table contains the defaults input options for the calculator, The
      - 1E10
      - Maximum clocktime allow to the calculation
      - float+
+   * - ignoresegments
+     - 
+     - Segment types to be ignored in KMC
+     - 
    * - carrierenergy.run
      - false
      - Switch on/off
diff --git a/_sources/xtp/kmcmultiple.rst.txt b/_sources/xtp/kmcmultiple.rst.txt
index ef2ac9e68..efbcdb691 100644
--- a/_sources/xtp/kmcmultiple.rst.txt
+++ b/_sources/xtp/kmcmultiple.rst.txt
@@ -77,5 +77,9 @@ The following table contains the defaults input options for the calculator, The
      - 1E10
      - Maximum clocktime allow to the calculation(Seconds)
      - float+
+   * - ignoresegments
+     - 
+     - Segment types to be ignored in KMC
+     - 
 .. note::
    An *xml* file containing the defaults for the `kmcmultiple` calculator can be created via `-p kmcmultiple -o FILENAME` command line options `
diff --git a/searchindex.js b/searchindex.js
index f2926b1ae..6428a9e4c 100644
--- a/searchindex.js
+++ b/searchindex.js
@@ -1 +1 @@
-Search.setIndex({"docnames": ["Architecture", "CODE_OF_CONDUCT", "DEVELOPERS_GUIDE", "INSTALL", "VOTCA_LANGUAGE_GUIDE", "csg-tutorials/Tutorial", "csg/advanced_topics", "csg/bibliography", "csg/csg_boltzmann", "csg/csg_call", "csg/csg_defaults", "csg/csg_density", "csg/csg_dlptopol", "csg/csg_dump", "csg/csg_fluctuations", "csg/csg_fmatch", "csg/csg_gmxtopol", "csg/csg_imc_solve", "csg/csg_inverse", "csg/csg_map", "csg/csg_orientcorr", "csg/csg_part_dist", "csg/csg_partial_rdf", "csg/csg_property", "csg/csg_radii", "csg/csg_resample", "csg/csg_reupdate", "csg/csg_scripts", "csg/csg_sphericalorder", "csg/csg_stat", "csg/csg_table", "csg/csg_traj_force", "csg/index", "csg/input_files", "csg/introduction", "csg/mapping", "csg/methods", "csg/preparing", "csg/reference", "csg/scripts/add_POT.pl", "csg/scripts/add_pot_generic.sh", "csg/scripts/calc_density_generic.sh", "csg/scripts/calc_kbint.sh", "csg/scripts/calc_pressure_gromacs.sh", "csg/scripts/calc_pressure_lammps.sh", "csg/scripts/calc_rdf_generic.sh", "csg/scripts/calc_target_rdf_generic.sh", "csg/scripts/check_csg_xml.py", "csg/scripts/clean_generic.sh", "csg/scripts/cma_processor.py", "csg/scripts/convergence_check_default.sh", "csg/scripts/dist_adjust.pl", "csg/scripts/dist_boltzmann_invert.pl", "csg/scripts/dummy.sh", "csg/scripts/functions_common.sh", "csg/scripts/functions_dlpoly.sh", "csg/scripts/functions_genericsim.sh", "csg/scripts/functions_gromacs.sh", "csg/scripts/iie.py", "csg/scripts/imc_stat_generic.sh", "csg/scripts/initialize_step_generic.sh", "csg/scripts/initialize_step_genericsim.sh", "csg/scripts/initialize_step_optimizer.sh", "csg/scripts/initialize_step_re.sh", "csg/scripts/inverse.sh", "csg/scripts/kbibi_ramp_correction.pl", "csg/scripts/lj_126.pl", "csg/scripts/merge_tables.pl", "csg/scripts/optimizer_parameters_to_potential.sh", "csg/scripts/optimizer_prepare_state.sh", "csg/scripts/optimizer_state_to_mapping.sh", "csg/scripts/optimizer_state_to_potentials.sh", "csg/scripts/optimizer_target_density.sh", "csg/scripts/optimizer_target_pressure.sh", "csg/scripts/optimizer_target_rdf.sh", "csg/scripts/post_add.sh", "csg/scripts/post_add_single.sh", "csg/scripts/post_update_generic.sh", "csg/scripts/post_update_generic_single.sh", "csg/scripts/post_update_re_single.sh", "csg/scripts/postadd_acc_convergence.sh", "csg/scripts/postadd_average.sh", "csg/scripts/postadd_compress.sh", "csg/scripts/postadd_convergence.sh", "csg/scripts/postadd_copyback.sh", "csg/scripts/postadd_dummy.sh", "csg/scripts/postadd_overwrite.sh", "csg/scripts/postadd_plot.sh", "csg/scripts/postadd_shift.sh", "csg/scripts/postadd_smooth_at_cut_off.sh", "csg/scripts/postupd_addlj.sh", "csg/scripts/postupd_cibi_correction.sh", "csg/scripts/postupd_extrapolate.sh", "csg/scripts/postupd_ibi.sh", "csg/scripts/postupd_kbibi_correction.sh", "csg/scripts/postupd_pressure.sh", "csg/scripts/postupd_scale.sh", "csg/scripts/postupd_smooth.sh", "csg/scripts/postupd_splinesmooth.sh", "csg/scripts/potential_extrapolate.sh", "csg/scripts/potential_shift.pl", "csg/scripts/potential_to_dlpoly.sh", "csg/scripts/potential_to_generic.sh", "csg/scripts/potential_to_gromacs.sh", "csg/scripts/potential_to_lammps.sh", "csg/scripts/potentials_to_dlpoly.sh", "csg/scripts/potentials_to_generic.sh", "csg/scripts/pre_update_re.sh", "csg/scripts/prepare_generic.sh", "csg/scripts/prepare_generic_single.sh", "csg/scripts/prepare_iie.sh", "csg/scripts/prepare_imc.sh", "csg/scripts/prepare_optimizer.sh", "csg/scripts/prepare_optimizer_single.sh", "csg/scripts/prepare_re.sh", "csg/scripts/pressure_cor_simple.pl", "csg/scripts/pressure_cor_wjk.pl", "csg/scripts/resample_target.sh", "csg/scripts/run_genericsim.sh", "csg/scripts/run_gromacs.sh", "csg/scripts/simplex_downhill_processor.pl", "csg/scripts/table_average.sh", "csg/scripts/table_change_flag.sh", "csg/scripts/table_combine.pl", "csg/scripts/table_dummy.sh", "csg/scripts/table_extrapolate.pl", "csg/scripts/table_functional.sh", "csg/scripts/table_get_value.pl", "csg/scripts/table_integrate.pl", "csg/scripts/table_linearop.pl", "csg/scripts/table_scale.pl", "csg/scripts/table_smooth.pl", "csg/scripts/table_smooth_at_cut_off.py", "csg/scripts/table_switch_border.pl", "csg/scripts/table_to_tab.pl", "csg/scripts/table_to_xvg.pl", "csg/scripts/tables_jackknife.pl", "csg/scripts/tag_file.sh", "csg/scripts/update_ibi.sh", "csg/scripts/update_ibi_pot.pl", "csg/scripts/update_ibi_single.sh", "csg/scripts/update_iie.sh", "csg/scripts/update_imc.sh", "csg/scripts/update_imc_single.sh", "csg/scripts/update_optimizer.sh", "csg/scripts/update_optimizer_single.sh", "csg/scripts/update_re.sh", "csg/theory", "csg/topol", "index", "tools/index", "tools/reference", "tools/votca_property", "websiteAndDocumentation", "xtp-tutorials/DFTGWBSE_ENERGY", "xtp-tutorials/LAMMPS_KMC", "xtp-tutorials/QMMM_GROMACS", "xtp-tutorials/QMMM_LAMMPS", "xtp-tutorials/XTP-TUTORIAL", "xtp-tutorials/geometry_optimization", "xtp-tutorials/single_point", "xtp/Architecture", "xtp/XTP-MANUAL", "xtp/apdft", "xtp/coupling", "xtp/densityanalysis", "xtp/dftgwbse", "xtp/diabatization", "xtp/eanalyze", "xtp/einternal", "xtp/eqm", "xtp/excitoncoupling", "xtp/gencube", "xtp/gpu_benchmark", "xtp/ianalyze", "xtp/iexcitoncl", "xtp/iqm", "xtp/kmclifetime", "xtp/kmcmultiple", "xtp/log2mps", "xtp/mapchecker", "xtp/mol2orb", "xtp/molpol", "xtp/neighborlist", "xtp/orb2fchk", "xtp/orb2mol", "xtp/partialcharges", "xtp/pyxtp", "xtp/qmmm", "xtp/reference", "xtp/spectrum", "xtp/theory", "xtp/vaverage", "xtp/workflows_and_calculators", "xtp/xtp_basisset", "xtp/xtp_introduction", "xtp/xtp_map", "xtp/xtp_map_overview", "xtp/xtp_modify_jobfile", "xtp/xtp_parallel", "xtp/xtp_parallel_overview", "xtp/xtp_qmmm2qm", "xtp/xtp_run", "xtp/xtp_run_overview", "xtp/xtp_tools", "xtp/xtp_tools_overview", "xtp/xtp_update_mapfile"], "filenames": ["Architecture.rst", "CODE_OF_CONDUCT.rst", "DEVELOPERS_GUIDE.rst", "INSTALL.rst", "VOTCA_LANGUAGE_GUIDE.rst", "csg-tutorials/Tutorial.rst", "csg/advanced_topics.rst", "csg/bibliography.rst", "csg/csg_boltzmann.rst", "csg/csg_call.rst", "csg/csg_defaults.rst", "csg/csg_density.rst", "csg/csg_dlptopol.rst", "csg/csg_dump.rst", "csg/csg_fluctuations.rst", "csg/csg_fmatch.rst", "csg/csg_gmxtopol.rst", "csg/csg_imc_solve.rst", "csg/csg_inverse.rst", "csg/csg_map.rst", "csg/csg_orientcorr.rst", "csg/csg_part_dist.rst", "csg/csg_partial_rdf.rst", "csg/csg_property.rst", "csg/csg_radii.rst", "csg/csg_resample.rst", "csg/csg_reupdate.rst", "csg/csg_scripts.rst", "csg/csg_sphericalorder.rst", "csg/csg_stat.rst", "csg/csg_table.rst", "csg/csg_traj_force.rst", "csg/index.rst", "csg/input_files.rst", "csg/introduction.rst", "csg/mapping.rst", "csg/methods.rst", "csg/preparing.rst", "csg/reference.rst", "csg/scripts/add_POT.pl.rst", "csg/scripts/add_pot_generic.sh.rst", "csg/scripts/calc_density_generic.sh.rst", "csg/scripts/calc_kbint.sh.rst", "csg/scripts/calc_pressure_gromacs.sh.rst", "csg/scripts/calc_pressure_lammps.sh.rst", "csg/scripts/calc_rdf_generic.sh.rst", "csg/scripts/calc_target_rdf_generic.sh.rst", "csg/scripts/check_csg_xml.py.rst", "csg/scripts/clean_generic.sh.rst", "csg/scripts/cma_processor.py.rst", "csg/scripts/convergence_check_default.sh.rst", "csg/scripts/dist_adjust.pl.rst", "csg/scripts/dist_boltzmann_invert.pl.rst", "csg/scripts/dummy.sh.rst", "csg/scripts/functions_common.sh.rst", "csg/scripts/functions_dlpoly.sh.rst", "csg/scripts/functions_genericsim.sh.rst", "csg/scripts/functions_gromacs.sh.rst", "csg/scripts/iie.py.rst", "csg/scripts/imc_stat_generic.sh.rst", "csg/scripts/initialize_step_generic.sh.rst", "csg/scripts/initialize_step_genericsim.sh.rst", "csg/scripts/initialize_step_optimizer.sh.rst", "csg/scripts/initialize_step_re.sh.rst", "csg/scripts/inverse.sh.rst", "csg/scripts/kbibi_ramp_correction.pl.rst", "csg/scripts/lj_126.pl.rst", "csg/scripts/merge_tables.pl.rst", 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176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 192, 198], "directli": [2, 6, 33, 36, 37, 157, 160], "properli": [2, 33], "automat": [2, 3, 10, 27, 32, 33, 36, 37, 38, 54, 147, 153, 154, 160], "found": [2, 5, 27, 33, 34, 36, 37, 38, 54, 147, 149, 153, 156, 157, 160, 161], "each": [2, 3, 5, 6, 10, 27, 33, 34, 35, 36, 38, 143, 144, 147, 156, 157, 161, 173, 176, 188, 199, 200], "cmake": [2, 153, 161], "target": [2, 3, 5, 7, 10, 27, 30, 36, 38, 73, 91, 109, 117, 145, 147, 159, 182], "your": [2, 3, 5, 6, 32, 158, 187], "easiest": [2, 36], "just": [2, 37, 154, 156, 157, 159], "bot": 2, "pr": [2, 153], "A": [2, 5, 7, 10, 27, 33, 34, 35, 36, 37, 38, 65, 91, 94, 115, 116, 125, 147, 153, 154, 156, 157, 160, 164, 171, 176, 189, 198], "complet": [2, 6, 10, 32, 33, 36, 37, 38, 154, 155, 156, 157], "overview": [2, 5, 36, 153], "doc": [2, 36, 153], "everi": [2, 3, 5, 10, 11, 21, 22, 27, 29, 33, 36, 38, 60, 62, 63, 148, 155, 177], "drag": 2, "chang": [2, 3, 5, 6, 10, 25, 27, 34, 36, 37, 38, 52, 67, 83, 100, 120, 122, 129, 134, 135, 147, 154, 155, 156, 157, 159, 160, 187, 199, 200, 202, 203], "copyright": 2, "fortun": 2, "find": [2, 3, 5, 6, 27, 38, 54, 147, 153, 155, 156, 157, 161, 187], "small": [2, 5, 10, 36, 37, 38, 147, 154, 156, 157, 161, 166, 170, 176, 188], "request": [2, 153, 156, 157], "master": [2, 3, 27, 30, 32, 38, 64], "repositori": [2, 4], "built": [2, 36, 160], "machin": 2, "cloud": 2, "linux": 2, "distribut": [2, 5, 6, 7, 10, 11, 21, 27, 29, 33, 34, 37, 38, 45, 51, 52, 109, 117, 147, 182], "nativ": [2, 3, 156, 157, 160], "support": [2, 5, 6, 27, 33, 36, 37, 38, 141, 189, 198], "For": [2, 3, 4, 5, 6, 10, 21, 32, 33, 34, 36, 38, 147, 149, 154, 156, 157, 159, 161, 172, 184, 189, 194], "non": [2, 3, 6, 10, 27, 28, 29, 33, 34, 36, 38, 52, 99, 100, 134, 135, 144, 156, 157], "instead": [2, 5, 6, 13, 27, 33, 34, 36, 37, 38, 123, 124, 129, 147, 154, 156, 161, 171], "default": [2, 3, 5, 6, 9, 10, 11, 21, 25, 27, 30, 33, 35, 36, 37, 38, 47, 50, 52, 53, 57, 85, 99, 100, 121, 123, 125, 126, 128, 134, 135, 148, 155, 156, 157, 158, 161, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192], "virtual": 2, "first": [2, 5, 6, 8, 10, 11, 14, 15, 19, 20, 21, 22, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 71, 125, 147, 148, 153, 156, 157, 160, 161, 187, 188, 196, 197, 199, 200, 202, 203], "docker": 2, "necessari": [2, 3, 5, 6, 36], "see": [2, 3, 5, 6, 10, 19, 33, 36, 37, 38, 147, 149, 153, 154, 155, 156, 157, 160, 161], "buildenv": 2, "below": [2, 3, 5, 6, 33, 36, 37, 172, 182, 188], "imag": 2, "hub": 2, "basic": [2, 6, 27, 36, 38, 116, 153, 161], "requir": [2, 5, 6, 33, 34, 36, 37, 147, 158, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190, 192], "itself": [2, 34, 36, 147, 187], "registri": 2, "actual": [2, 5, 36], "top": [2, 5, 6, 8, 10, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 24, 26, 28, 29, 31, 33, 36, 37, 38], "result": [2, 3, 5, 6, 10, 27, 31, 36, 37, 38, 39, 136, 154, 155, 156, 157, 158, 161, 186], "well": [2, 5, 6, 29, 34, 35, 36, 37, 38, 147, 149], "more": [2, 3, 5, 10, 33, 34, 36, 37, 38, 147, 154, 155, 156, 157, 159, 160, 161, 189, 198], "workflow": [2, 34, 38, 147, 158, 162], "onli": [2, 3, 6, 8, 10, 11, 14, 15, 18, 19, 20, 22, 24, 25, 26, 27, 28, 29, 31, 33, 36, 37, 38, 54, 64, 67, 123, 125, 129, 147, 153, 154, 155, 156, 157, 161, 164, 166, 170, 176, 188], "trigger": 2, "manual": [2, 6, 25, 36, 37, 38, 153, 156, 157], "go": [2, 5, 36, 161], "made": [2, 6, 147], "branch": [2, 3], "creation": 2, "pick": [2, 3, 5, 147, 188], "tag": [2, 6, 27, 30, 33, 36, 38, 47, 54, 137, 156, 157, 161, 164, 166, 170, 176, 188, 189, 198], "box": [2, 5, 11, 14, 22, 33, 36, 38, 177, 178], "changelog": 2, "alreadi": [2, 5, 6, 15, 27, 33, 36, 38, 54, 154, 155], "section": [2, 5, 10, 32, 33, 35, 36, 37, 38, 148, 153, 156, 157], "date": 2, "updat": [2, 3, 6, 10, 26, 27, 29, 30, 33, 34, 38, 58, 75, 76, 77, 78, 79, 91, 92, 93, 94, 95, 96, 97, 98, 107, 125, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 153, 156, 157, 166, 170, 176, 188, 189, 206], "type": [2, 3, 5, 6, 9, 10, 11, 21, 24, 25, 27, 33, 34, 35, 36, 37, 38, 52, 99, 100, 134, 135, 147, 148, 156, 157, 167, 171, 176, 178, 183, 187, 190], "yesyesy": 2, "deploi": 2, "so": [2, 3, 4, 5, 6, 27, 32, 36, 37, 38, 134, 147, 153, 154, 156, 157, 160, 161], "far": [2, 5, 147, 153, 172], "superann": 2, "after": [2, 5, 10, 11, 22, 27, 29, 33, 36, 37, 38, 48, 155, 156, 157, 164, 166, 170, 176, 188], "spous": 2, "core": [2, 3, 10, 32, 36, 38, 149, 157, 163, 164, 166, 170, 176, 188], "2": [2, 3, 5, 7, 10, 11, 20, 27, 36, 37, 38, 52, 121, 123, 125, 126, 128, 133, 147, 153, 154, 155, 156, 157, 159, 160, 164, 166, 167, 170, 176, 186, 188, 190], "superdori": 2, "administr": 2, "mpi": [2, 5], "p": [2, 3, 4, 5, 6, 7, 10, 27, 36, 38, 65, 91, 94, 147, 154, 156, 157, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190, 192, 199, 200, 202, 203, 204, 205], "birthplac": 2, "superuzma": 2, "superkurt": 2, "occas": 2, "kurt": 2, "kremer": [2, 7, 27, 38, 91, 116], "60th": 2, "birthdai": 2, "5": [2, 3, 5, 7, 10, 36, 38, 154, 155, 156, 157, 159, 160, 164, 166, 170, 171, 172, 173, 174, 176, 182, 183, 188, 189, 190, 198], "supervictor": 2, "victor": 2, "r\u00fchle": [2, 7], "one": [2, 3, 4, 5, 6, 10, 19, 27, 33, 36, 37, 38, 54, 86, 93, 139, 147, 154, 156, 157, 159], "origin": [2, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 38, 147], "6": [2, 7, 10, 18, 27, 33, 36, 38, 64, 66, 90, 154, 155, 156, 157, 159, 160, 172], "superpelagia": 2, "supergitta": 2, "memori": [2, 36, 147], "grandmoth": 2, "start": [2, 4, 5, 8, 10, 11, 14, 15, 18, 19, 20, 22, 24, 26, 27, 28, 29, 31, 32, 37, 38, 64, 147, 153, 155, 156, 157, 159, 172, 196, 197, 199, 200, 202, 203], "point": [2, 10, 11, 20, 27, 36, 37, 38, 99, 125, 128, 154, 156, 157, 158, 162, 166, 170, 176, 188, 190], "look": [2, 3, 4, 5, 6, 10, 32, 33, 36, 37, 38, 153, 154, 155, 156, 157, 161], "though": [2, 10, 37, 38], "alwai": [2, 5, 27, 33, 36, 38, 125, 147, 153], "now": [2, 5, 6, 36, 37, 154, 155, 156, 157, 159], "effort": 2, "realli": 2, "enforc": [2, 10, 27, 38, 109], "practic": [2, 10, 36, 38, 147, 154], "practices1": 2, "practices2": 2, "few": [2, 10, 27, 36, 38, 81, 153], "goe": 2, "filenam": [2, 10, 38, 157, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 189, 190, 192, 198, 206], "written": [2, 5, 6, 10, 33, 36, 37, 38, 147, 153, 154, 155, 156, 157, 170, 175, 176, 178, 188], "lowercas": [2, 36], "same": [2, 4, 5, 6, 10, 27, 33, 36, 37, 38, 125, 147, 154, 155, 170, 186, 188], "work": [2, 3, 5, 6, 8, 11, 14, 15, 19, 20, 22, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 47, 54, 129, 147, 153, 154, 155, 157, 160], "rel": [2, 7, 10, 26, 27, 32, 38, 63, 107, 114, 123, 146], "quotat": 2, "mark": [2, 27, 36, 37, 38, 54], "h": [2, 5, 7, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 22, 24, 26, 27, 28, 29, 31, 36, 38, 47, 49, 51, 52, 58, 64, 65, 67, 100, 121, 123, 125, 126, 127, 128, 129, 130, 132, 134, 135, 147, 151, 152, 154, 155, 156, 157, 168, 174, 180, 188, 189, 194, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206], "anoth": [2, 3, 36, 37, 147], "modul": [2, 3, 34, 153, 159, 160], "want": [2, 5, 10, 33, 36, 38, 153, 154, 157, 159, 160, 161, 187, 189, 198], "anglular": 2, "bracket": 2, "One": [2, 3, 7, 10, 36, 38], "guard": 2, "templat": [2, 5, 10, 12, 27, 38, 70], "votca_votca": 2, "name_class": 2, "name_h": 2, "where": [2, 3, 5, 10, 20, 27, 28, 33, 35, 36, 37, 38, 113, 115, 147, 148, 153, 161, 164, 166, 170, 176, 186, 188], "replac": [2, 10, 27, 38, 51, 135, 161], "whichev": 2, "compon": [2, 5, 7, 10, 27, 38, 90, 91, 154, 164, 166, 170, 176, 188], "describ": [2, 4, 6, 27, 33, 34, 36, 37, 38, 65, 91, 94, 147, 148, 154, 155, 156, 157], "ifndef": 2, "endif": 2, "never": [2, 36, 161], "namespac": 2, "avoid": [2, 27, 36, 37, 38, 123], "If": [2, 3, 4, 5, 6, 10, 11, 13, 22, 25, 29, 32, 33, 36, 37, 38, 147, 153, 154, 155, 157, 159, 161, 166, 170, 176, 188], "forward": [2, 161], "declar": 2, "unless": 2, "veri": [2, 6, 8, 10, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 36, 38, 151, 152, 154, 156, 157, 161, 196, 197, 199, 200, 202, 203, 204, 205], "long": [2, 4, 5, 10, 36, 38, 147], "obscur": 2, "underli": [2, 147, 161], "difficult": [2, 36], "discern": 2, "variabl": [2, 3, 10, 27, 34, 36, 38, 54, 126, 147, 154, 155, 156, 157, 162], "meant": 2, "normal": [2, 10, 25, 27, 33, 34, 35, 36, 38, 52, 147, 161, 164, 166, 170, 176, 188], "upper": [2, 10, 37, 38, 154, 190], "case": [2, 3, 4, 5, 6, 10, 27, 33, 34, 36, 38, 125, 147, 154, 157, 167], "order": [2, 3, 5, 6, 7, 27, 28, 33, 36, 37, 38, 39, 147, 156, 157, 166, 170, 176, 187, 188], "access": [2, 3, 159, 160], "modifi": [2, 5, 10, 16, 27, 33, 36, 37, 38, 58, 153, 154, 156, 157, 199, 200, 202, 203, 204, 205], "definit": [2, 5, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 33, 35, 36, 37, 38, 147, 148, 156, 157, 170, 175, 176, 179, 180, 188, 196, 197], "protect": 2, "There": [2, 5, 27, 36, 38, 141, 153], "typedef": [2, 4], "method": [2, 4, 6, 7, 10, 27, 32, 34, 37, 38, 58, 59, 63, 93, 107, 109, 112, 114, 120, 125, 138, 140, 141, 142, 146, 149, 154, 157, 159, 164, 166, 167, 170, 174, 176, 183, 186, 188], "place": [2, 27, 32, 38, 57, 156, 157], "sourc": [2, 5, 10, 27, 32, 34, 38, 54, 67, 153, 161], "inlin": [2, 157], "exce": 2, "singl": [2, 5, 27, 34, 36, 37, 38, 68, 76, 78, 79, 140, 147, 156, 157, 158, 161, 162, 166, 170, 176, 188], "line": [2, 5, 6, 10, 27, 36, 37, 38, 54, 71, 130, 155, 158, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190, 192, 199, 200, 202, 203, 204, 205], "lower": [2, 3, 5, 10, 36, 38, 147, 154, 190], "_": [2, 36, 147], "begin": [2, 5, 8, 10, 11, 14, 15, 19, 20, 22, 24, 26, 27, 28, 29, 31, 36, 38, 54, 147, 196, 197], "letter": [2, 147], "0": [2, 3, 4, 5, 7, 8, 10, 11, 14, 15, 17, 19, 20, 22, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 51, 52, 109, 115, 116, 124, 126, 129, 147, 154, 155, 156, 157, 159, 160, 164, 166, 167, 168, 170, 171, 174, 176, 177, 178, 182, 187, 188, 189, 190, 196, 197, 198, 199, 200, 202, 203], "must": [2, 5, 33, 35, 36, 37, 38, 147, 160, 187, 188, 189, 198], "return": [2, 4, 27, 33, 38, 57, 157], "constant": [2, 10, 27, 36, 37, 38, 99, 124, 125, 147, 156, 157, 166, 170, 176, 183, 188], "refer": [2, 5, 10, 11, 14, 19, 27, 28, 31, 32, 33, 34, 35, 36, 37, 46, 70, 147, 150, 156, 157, 162, 188], "keep": [2, 4, 34, 164, 166, 170, 176, 188], "const": 2, "int": [2, 4, 27, 38, 54, 99, 116, 154, 157, 164, 166, 167, 170, 171, 172, 173, 176, 177, 178, 182, 187, 188, 190], "getid": 2, "void": 2, "setid": 2, "_id": 2, "remain": [2, 36, 147, 156, 157], "short": [2, 5, 6, 23, 36, 38, 147, 153, 154, 155, 156, 157, 166, 170, 176, 188, 199, 200, 202, 203, 204, 205], "than": [2, 3, 5, 10, 27, 34, 36, 37, 38, 50, 155, 160, 166, 170, 176, 178, 188], "boolean": [2, 10, 38], "argument": [2, 5, 9, 27, 38, 47, 54, 55, 56, 57, 58, 68, 132, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190, 192], "sparingli": 2, "sparringli": 2, "object": [2, 4, 7, 32, 34, 161], "copi": [2, 5, 6, 10, 27, 36, 38, 54, 67, 84, 156, 157], "doe": [2, 5, 6, 10, 27, 33, 35, 36, 38, 39, 52, 53, 134, 139, 147, 154], "perform": [2, 5, 8, 10, 15, 25, 27, 34, 36, 38, 123, 129, 144, 147, 154, 156, 157, 159, 160, 161, 164, 166, 167, 170, 176, 177, 188, 199, 200], "delet": [2, 3, 5, 36, 37, 153, 154, 156, 157], "later": [2, 5, 33, 35, 37, 38, 154], "unique_ptr": 2, "call": [2, 3, 5, 6, 9, 10, 15, 23, 25, 27, 29, 36, 37, 38, 54, 115, 116, 153, 160, 161], "yourself": 2, "multipl": [2, 5, 10, 27, 28, 33, 38, 54, 147, 154, 156, 157, 158, 161, 164, 166, 170, 176, 178, 188, 199, 200, 202, 203, 204, 205], "last": [2, 5, 6, 10, 21, 27, 36, 37, 38, 54, 100, 156, 157], "aliv": 2, "shared_ptr": 2, "ownership": 2, "visit": 2, "raw": 2, "better": [2, 5, 36], "ever": 2, "explicitli": [2, 5, 10, 38, 161, 188], "did": [2, 33, 156, 157], "someth": [2, 27, 38, 54, 153, 156, 157], "wrong": [2, 33], "out": [2, 5, 6, 11, 12, 16, 18, 19, 21, 25, 26, 27, 29, 31, 33, 36, 37, 38, 42, 49, 51, 52, 54, 64, 67, 68, 71, 100, 123, 125, 128, 129, 134, 135, 136, 139, 154, 155, 156, 157, 178, 196, 197], "clear": [2, 4, 6, 11, 22, 29, 33, 38, 148], "duplic": [2, 27, 38, 54], "vector3d": 2, "readabl": 2, "import": [2, 3, 5, 33, 34, 37, 147, 154, 155, 156, 157, 159, 160, 187], "eleg": 2, "leav": 2, "especi": [2, 5], "try": [2, 6, 36, 161], "pass": [2, 157], "them": [2, 3, 5, 6, 33, 36, 153, 154, 156, 157, 161, 169], "around": [2, 3, 36], "prefer": [2, 5, 187], "futur": [2, 16, 37, 38], "need": [2, 3, 4, 5, 6, 8, 10, 12, 16, 26, 27, 28, 34, 36, 37, 38, 55, 105, 106, 117, 147, 153, 154, 155, 156, 157, 160, 161, 166, 170, 176, 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\ No newline at end of file
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"xtp/kmcmultiple.rst", "xtp/log2mps.rst", "xtp/mapchecker.rst", "xtp/mol2orb.rst", "xtp/molpol.rst", "xtp/neighborlist.rst", "xtp/orb2fchk.rst", "xtp/orb2mol.rst", "xtp/partialcharges.rst", "xtp/pyxtp.rst", "xtp/qmmm.rst", "xtp/reference.rst", "xtp/spectrum.rst", "xtp/theory.rst", "xtp/vaverage.rst", "xtp/workflows_and_calculators.rst", "xtp/xtp_basisset.rst", "xtp/xtp_introduction.rst", "xtp/xtp_map.rst", "xtp/xtp_map_overview.rst", "xtp/xtp_modify_jobfile.rst", "xtp/xtp_parallel.rst", "xtp/xtp_parallel_overview.rst", "xtp/xtp_qmmm2qm.rst", "xtp/xtp_run.rst", "xtp/xtp_run_overview.rst", "xtp/xtp_tools.rst", "xtp/xtp_tools_overview.rst", "xtp/xtp_update_mapfile.rst"], "titles": ["The architecture of VOTCA", "Code of Conduct", "Developer and Contributor Guide", "Installation", "VOTCA Internal Contributor Language Guide", "CSG Tutorial", "Advanced topics", "Bibliography", "NAME", "NAME", "&lt;no title&gt;", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", 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[[27, "update-optimizer-single-sh"], [38, "update-optimizer-single-sh"]], "update_re.sh": [[27, "update-re-sh"], [38, "update-re-sh"]], "CSG Manual": [[32, "csg-manual"]], "Citations": [[32, "citations"]], "Development": [[32, "development"]], "Copyright": [[32, "copyright"]], "Mapping files": [[33, "mapping-files"]], "Verification of a mapping": [[33, "verification-of-a-mapping"]], "Advanced topology handling": [[33, "advanced-topology-handling"]], "Trajectories": [[33, "trajectories"]], "Setting files": [[33, "setting-files"]], "Table formats": [[33, "table-formats"]], "Introduction": [[34, "introduction"], [154, "Introduction"], [195, "introduction"]], "Methods": [[36, "methods"]], "Boltzmann Inversion": [[36, "boltzmann-inversion"]], "Generating exclusion lists": [[36, "generating-exclusion-lists"]], "Statistical analysis": [[36, "statistical-analysis"]], "Distribution functions and tabulated potentials": [[36, "distribution-functions-and-tabulated-potentials"]], "Correlation analysis": [[36, "correlation-analysis"]], "Force matching": [[36, "force-matching"]], "Program input": [[36, "program-input"]], "Program output": [[36, "program-output"]], "Integration and extrapolation of .force files": [[36, "integration-and-extrapolation-of-force-files"]], "Three-body Stillinger-Weber interactions": [[36, "three-body-stillinger-weber-interactions"], [147, "three-body-stillinger-weber-interactions"]], "Iterative methods": [[36, "iterative-methods"], [147, "iterative-methods"]], "Iterative workflow control": [[36, "iterative-workflow-control"]], "How to start:": [[36, "how-to-start"]], "Preparing the run": [[36, "preparing-the-run"]], "Starting the iterative process": [[36, "starting-the-iterative-process"]], "Restarting and continuing": [[36, "restarting-and-continuing"]], "Iterative Boltzmann Inversion": [[36, "iterative-boltzmann-inversion"], [147, "iterative-boltzmann-inversion"]], "Input preparation": [[36, "input-preparation"]], "Inverse Monte Carlo": [[36, "inverse-monte-carlo"], [147, "inverse-monte-carlo"]], "General considerations": [[36, "general-considerations"], [36, "id5"], [36, "id6"]], "Correlation groups": [[36, "correlation-groups"]], "Regularization": [[36, "regularization"]], "Internal degrees of freedom": [[36, "internal-degrees-of-freedom"]], "Iterative Integral Equation methods": [[36, "iterative-integral-equation-methods"], [147, "iterative-integral-equation-methods"]], "Closure and optimization method": [[36, "closure-and-optimization-method"]], "Pressure constraint": [[36, "pressure-constraint"]], "Other options": [[36, "other-options"]], "Relative Entropy": [[36, "relative-entropy"], [147, "relative-entropy"]], "Potential function and parameters": [[36, "potential-function-and-parameters"]], "Update scaling parameter": [[36, "update-scaling-parameter"]], "Statistical averaging of parameters": [[36, "statistical-averaging-of-parameters"]], "Pressure correction": [[36, "pressure-correction"]], "Simple pressure correction": [[36, "simple-pressure-correction"]], "Advanced pressure correction": [[36, "advanced-pressure-correction"]], "Kirkwood-Buff correction": [[36, "kirkwood-buff-correction"]], "Runtime optimization": [[36, "runtime-optimization"]], "Coordination Iterative Boltzmann Inversion": [[36, "coordination-iterative-boltzmann-inversion"]], "Preparing coarse-grained runs": [[37, "preparing-coarse-grained-runs"]], "Preliminary note": [[37, "preliminary-note"]], "Generating a topology file for a coarse-grained run": [[37, "generating-a-topology-file-for-a-coarse-grained-run"]], "Post-processing of the potential": [[37, "post-processing-of-the-potential"]], "Clipping of poorly sampled regions": [[37, "clipping-of-poorly-sampled-regions"]], "Resampling": [[37, "resampling"]], "Extrapolation": [[37, "extrapolation"]], "Exporting the table": [[37, "exporting-the-table"]], "An example on non-bonded interactions": [[37, "an-example-on-non-bonded-interactions"]], "Alternatives": [[37, "alternatives"]], "Reference": [[38, "reference"], [151, "reference"], [189, "reference"]], "Programs": [[38, "programs"], [151, "programs"], [189, "programs"]], "csg_boltzmann": [[38, "csg-boltzmann"]], "csg_call": [[38, "csg-call"]], "csg_density": [[38, "csg-density"]], "csg_dlptopol": [[38, "csg-dlptopol"]], "csg_dump": [[38, "csg-dump"]], "csg_fmatch": [[38, "csg-fmatch"]], "csg_gmxtopol": [[38, "csg-gmxtopol"]], "csg_imc_solve": [[38, "csg-imc-solve"]], "csg_inverse": [[38, "csg-inverse"]], "csg_map": [[38, "csg-map"]], "csg_property": [[38, "csg-property"]], "csg_resample": [[38, "csg-resample"]], "csg_reupdate": [[38, "csg-reupdate"]], "csg_stat": [[38, "csg-stat"]], "Mapping file": [[38, "mapping-file"]], "Topology file": [[38, "topology-file"]], "Settings file": [[38, "settings-file"]], "Scripts": [[38, "scripts"]], "csgapps": [[38, "csgapps"]], "csg_fluctuations": [[38, "csg-fluctuations"]], "csg_orientcorr": [[38, "csg-orientcorr"]], "csg_part_dist": [[38, "csg-part-dist"]], "csg_partial_rdf": [[38, "csg-partial-rdf"]], "csg_radii": [[38, "csg-radii"]], "csg_sphericalorder": [[38, "csg-sphericalorder"]], "csg_traj_force": [[38, "csg-traj-force"]], "Theoretical background": [[147, "theoretical-background"]], "Mapping": [[147, "mapping"]], "Boltzmann inversion": [[147, "boltzmann-inversion"]], "Separation of bonded and non-bonded degrees of freedom": [[147, "separation-of-bonded-and-non-bonded-degrees-of-freedom"]], "Regularization of Inverse Monte Carlo": [[147, "regularization-of-inverse-monte-carlo"]], "Force Matching": [[147, "force-matching"]], "Welcome to VOTCA\u2019s documentation!": [[149, "welcome-to-votca-s-documentation"]], "TOOLS Manual": [[150, "tools-manual"]], "votca_property": [[151, "votca-property"]], "Website and Documentation": [[153, "website-and-documentation"]], "Building the documentation and website locally": [[153, "building-the-documentation-and-website-locally"]], "Rebuilding the website after changes": [[153, "rebuilding-the-website-after-changes"]], "Editing existing pages": [[153, "editing-existing-pages"]], "Writing a new page": [[153, "writing-a-new-page"]], "Changing the theme": [[153, "changing-the-theme"]], "Publishing your changes": [[153, "publishing-your-changes"]], "More Advanced Stuff": [[153, "more-advanced-stuff"]], "DFT + GWBSE Energy Calculation Using CH4": [[154, "DFT-+-GWBSE-Energy-Calculation-Using-CH4"]], "Requirements": [[154, "Requirements"], [155, "Requirements"], [156, "Requirements"], [157, "Requirements"]], "Interacting with the XTP command line interface": [[154, "Interacting-with-the-XTP-command-line-interface"], [156, "Interacting-with-the-XTP-command-line-interface"], [157, "Interacting-with-the-XTP-command-line-interface"]], "Note": [[154, "Note"], [156, "Note"], [157, "Note"]], "Running a calculation with the default options": [[154, "Running-a-calculation-with-the-default-options"]], "Running a calculation using your own input file": [[154, "Running-a-calculation-using-your-own-input-file"]], "Partial Charges": [[154, "Partial-Charges"]], "Spectrum Calculation": [[154, "Spectrum-Calculation"]], "(Optional) Plot the spectrum": [[154, "(Optional)-Plot-the-spectrum"]], "Kinect Monte Carlo Simulations Using LAMMPS": [[155, "Kinect-Monte-Carlo-Simulations-Using-LAMMPS"]], "Setting the environment": [[155, "Setting-the-environment"], [156, "Setting-the-environment"], [157, "Setting-the-environment"]], "Notes": [[155, "Notes"]], "Site energies and pair energy differences": [[155, "Site-energies-and-pair-energy-differences"]], "Plotting the energies": [[155, "Plotting-the-energies"]], "Couplings histrogram": [[155, "Couplings-histrogram"]], "Plotting the coupling histogram": [[155, "Plotting-the-coupling-histogram"]], "KMC simulations of multiple holes or electrons in periodic boundary conditions": [[155, "KMC-simulations-of-multiple-holes-or-electrons-in-periodic-boundary-conditions"]], "QMMM workflow using GROMACS and VOTCA-XTP": [[156, "QMMM-workflow-using-GROMACS-and-VOTCA-XTP"]], "What is this tutorial about": [[156, "What-is-this-tutorial-about"], [157, "What-is-this-tutorial-about"]], "Generate the topology from the Gromacs file": [[156, "Generate-the-topology-from-the-Gromacs-file"], [157, "Generate-the-topology-from-the-Gromacs-file"]], "Check the mapping": [[156, "Check-the-mapping"], [157, "Check-the-mapping"]], "Neighborlist Calculation": [[156, "Neighborlist-Calculation"], [157, "Neighborlist-Calculation"]], "Read reorganization energies": [[156, "Read-reorganization-energies"], [157, "Read-reorganization-energies"]], "Compute site energy": [[156, "Compute-site-energy"], [157, "Compute-site-energy"]], "Site energy and pair energy analysis": [[156, "Site-energy-and-pair-energy-analysis"], [157, "Site-energy-and-pair-energy-analysis"]], "QM energy calculation": [[156, "QM-energy-calculation"], [157, "QM-energy-calculation"]], "QM calculation for pairs": [[156, "QM-calculation-for-pairs"], [157, "QM-calculation-for-pairs"]], "Coupling": [[156, "Coupling"]], "Coupling analysis": [[156, "Coupling-analysis"]], "QMMM calculations": [[156, "QMMM-calculations"]], "QMMM workflow using LAMMPS and VOTCA-XTP": [[157, "QMMM-workflow-using-LAMMPS-and-VOTCA-XTP"]], "QMMM Calculations": [[157, "QMMM-Calculations"]], "XTP Tutorials": [[158, "xtp-tutorials"]], "Atomic Forces and Geometry Optimizaiton": [[159, "Atomic-Forces-and-Geometry-Optimizaiton"]], "What this tutorial is about": [[159, "What-this-tutorial-is-about"], [160, "What-this-tutorial-is-about"]], "Define the molecular structure": [[159, "Define-the-molecular-structure"], [160, "Define-the-molecular-structure"]], "Configure the xtp calculator": [[159, "Configure-the-xtp-calculator"], [160, "Configure-the-xtp-calculator"]], "Compute the forces": [[159, "Compute-the-forces"]], "Geometry optimization": [[159, "Geometry-optimization"]], "Single Point Energy using pyxtp": [[160, "Single-Point-Energy-using-pyxtp"]], "Instantiate the xtp calculator": [[160, "Instantiate-the-xtp-calculator"]], "Run the calcuation": [[160, "Run-the-calcuation"]], "Visualize the results": [[160, "Visualize-the-results"]], "Architecture of votca-xtp": [[161, "architecture-of-votca-xtp"]], "How electronic structure calculations are run": [[161, "how-electronic-structure-calculations-are-run"]], "How options are parsed in xtp": [[161, "how-options-are-parsed-in-xtp"]], "How statefiles are parsed in": [[161, "how-statefiles-are-parsed-in"]], "How the cuda support works": [[161, "how-the-cuda-support-works"]], "How code is executed": [[161, "how-code-is-executed"]], "XTP Manual": [[162, "xtp-manual"]], "apdft": [[163, "apdft"]], "coupling": [[164, "coupling"]], "densityanalysis": [[165, "densityanalysis"]], "dftgwbse": [[166, "dftgwbse"]], "diabatization": [[167, "diabatization"]], "eanalyze": [[168, "eanalyze"]], "einternal": [[169, "einternal"]], "eqm": [[170, "eqm"]], "excitoncoupling": [[171, "excitoncoupling"]], "gencube": [[172, "gencube"]], "gpu_benchmark": [[173, "gpu-benchmark"]], "ianalyze": [[174, "ianalyze"]], "iexcitoncl": [[175, "iexcitoncl"]], "iqm": [[176, "iqm"]], "kmclifetime": [[177, "kmclifetime"]], "kmcmultiple": [[178, "kmcmultiple"]], "log2mps": [[179, "log2mps"]], "mapchecker": [[180, "mapchecker"]], "mol2orb": [[181, "mol2orb"]], "molpol": [[182, "molpol"]], "neighborlist": [[183, "neighborlist"]], "orb2fchk": [[184, "orb2fchk"]], "orb2mol": [[185, "orb2mol"]], "partialcharges": [[186, "partialcharges"]], "XTP ASE Interface": [[187, "xtp-ase-interface"]], "Environment variables": [[187, "environment-variables"]], "Option parser": [[187, "option-parser"]], "XTP calculator": [[187, "xtp-calculator"]], "Single Point Caclulation": [[187, "single-point-caclulation"]], "Geometry Optimization": [[187, "geometry-optimization"]], "qmmm": [[188, "qmmm"]], "xtp_basisset": [[189, "xtp-basisset"]], "xtp_update_mapfile": [[189, "xtp-update-mapfile"]], "xtp_modify_jobfile": [[189, "xtp-modify-jobfile"]], "xtp_qmmm2qm": [[189, "xtp-qmmm2qm"]], "spectrum": [[190, "spectrum"]], "Theory and Background": [[191, "theory-and-background"]], "DFT and GW-BSE": [[191, "dft-and-gw-bse"]], "Hopping transport": [[191, "hopping-transport"]], "vaverage": [[192, "vaverage"]], "Workflow and Calculator Structure": [[193, "workflow-and-calculator-structure"]], "xtp_map": [[197, "xtp-map"]], "help": [[197, "help"], [200, "help"], [203, "help"], [205, "help"]], "xtp_parallel": [[200, "xtp-parallel"]], "xtp_run": [[203, "xtp-run"]], "xtp_tools": [[205, "xtp-tools"]]}, "indexentries": {"votcashare": [[187, "index-0"]], "environment variable": [[187, "index-0"]]}})
\ No newline at end of file
diff --git a/tools/reference.html b/tools/reference.html
index 7da34e48b..bbcf1ff4f 100644
--- a/tools/reference.html
+++ b/tools/reference.html
@@ -148,7 +148,7 @@ <h4>SYNOPSIS<a class="headerlink" href="#synopsis" title="Permalink to this head
 <section id="description">
 <h4>DESCRIPTION<a class="headerlink" href="#description" title="Permalink to this heading">¶</a></h4>
 <p>votca_property
-votca_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)</p>
+votca_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)</p>
 <p>Helper for parsing XML files</p>
 </section>
 <section id="options">
diff --git a/tools/votca_property.html b/tools/votca_property.html
index 9a81968fc..19c621251 100644
--- a/tools/votca_property.html
+++ b/tools/votca_property.html
@@ -130,7 +130,7 @@ <h1>SYNOPSIS<a class="headerlink" href="#synopsis" title="Permalink to this head
 <section id="description">
 <h1>DESCRIPTION<a class="headerlink" href="#description" title="Permalink to this heading">¶</a></h1>
 <p>votca_property
-votca_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)</p>
+votca_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)</p>
 <p>Helper for parsing XML files</p>
 </section>
 <section id="options">
diff --git a/xtp-tutorials/DFTGWBSE_ENERGY.html b/xtp-tutorials/DFTGWBSE_ENERGY.html
index 47634a6bd..1b01ddd29 100644
--- a/xtp-tutorials/DFTGWBSE_ENERGY.html
+++ b/xtp-tutorials/DFTGWBSE_ENERGY.html
@@ -433,7 +433,7 @@ <h2>Interacting with the XTP command line interface<a class="headerlink" href="#
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Runs excitation/charge transport tools
 
@@ -584,17 +584,17 @@ <h2>Partial Charges<a class="headerlink" href="#Partial-Charges" title="Permalin
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing tool
 ... partialcharges Evaluating tool
 ... partialcharges  Using 1 threads
 ... ...  Loading QM data from methane.orb
 ... ... ===== Running on 1 threads =====
-... ... 2024-2-1 4:54:42 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08
-... ... 2024-2-1 4:54:42 Calculating ESP at CHELPG grid points
-... ... 2024-2-1 4:54:44 Netcharge constrained to 0
-... ...  Sum of fitted charges: 2.42514e-14
+... ... 2024-2-1 10:55:45 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08
+... ... 2024-2-1 10:55:45 Calculating ESP at CHELPG grid points
+... ... 2024-2-1 10:55:47 Netcharge constrained to 0
+... ...  Sum of fitted charges: 2.41855e-14
 ... ...  RMSE of fit:  0.00221585
 ... ...  RRMSE of fit: 0.107179
 ... ... El Dipole from fitted charges [e*bohr]:
@@ -628,7 +628,7 @@ <h2>Spectrum Calculation<a class="headerlink" href="#Spectrum-Calculation" title
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing tool
 ... spectrum Evaluating tool
@@ -694,7 +694,7 @@ <h2>(Optional) Plot the spectrum<a class="headerlink" href="#(Optional)-Plot-the
 <div class="highlight"><pre>
 &lt;&gt;:5: SyntaxWarning: invalid escape sequence &#39;\s&#39;
 &lt;&gt;:5: SyntaxWarning: invalid escape sequence &#39;\s&#39;
-/tmp/ipykernel_15108/3151737206.py:5: SyntaxWarning: invalid escape sequence &#39;\s&#39;
+/tmp/ipykernel_15127/3151737206.py:5: SyntaxWarning: invalid escape sequence &#39;\s&#39;
   df = pd.read_table(&#34;methane_spectrum.dat&#34;, comment=&#34;#&#34;, sep=&#39;\s+&#39;,names=columns)
 /usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning:
 
diff --git a/xtp-tutorials/DFTGWBSE_ENERGY.ipynb b/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
index 0cb4ae27a..f41595be5 100644
--- a/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
+++ b/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:31.816289Z",
-     "iopub.status.busy": "2024-02-01T04:54:31.816105Z",
-     "iopub.status.idle": "2024-02-01T04:54:31.942953Z",
-     "shell.execute_reply": "2024-02-01T04:54:31.942414Z"
+     "iopub.execute_input": "2024-02-01T10:55:34.571928Z",
+     "iopub.status.busy": "2024-02-01T10:55:34.571386Z",
+     "iopub.status.idle": "2024-02-01T10:55:34.700626Z",
+     "shell.execute_reply": "2024-02-01T10:55:34.700050Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -110,10 +110,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:31.946044Z",
-     "iopub.status.busy": "2024-02-01T04:54:31.945835Z",
-     "iopub.status.idle": "2024-02-01T04:54:37.316107Z",
-     "shell.execute_reply": "2024-02-01T04:54:37.315506Z"
+     "iopub.execute_input": "2024-02-01T10:55:34.704107Z",
+     "iopub.status.busy": "2024-02-01T10:55:34.703489Z",
+     "iopub.status.idle": "2024-02-01T10:55:40.008332Z",
+     "shell.execute_reply": "2024-02-01T10:55:40.007694Z"
     }
    },
    "outputs": [],
@@ -141,10 +141,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:37.319391Z",
-     "iopub.status.busy": "2024-02-01T04:54:37.319195Z",
-     "iopub.status.idle": "2024-02-01T04:54:37.553667Z",
-     "shell.execute_reply": "2024-02-01T04:54:37.553098Z"
+     "iopub.execute_input": "2024-02-01T10:55:40.011937Z",
+     "iopub.status.busy": "2024-02-01T10:55:40.011691Z",
+     "iopub.status.idle": "2024-02-01T10:55:40.249658Z",
+     "shell.execute_reply": "2024-02-01T10:55:40.248942Z"
     }
    },
    "outputs": [
@@ -174,10 +174,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:37.556321Z",
-     "iopub.status.busy": "2024-02-01T04:54:37.556122Z",
-     "iopub.status.idle": "2024-02-01T04:54:37.666600Z",
-     "shell.execute_reply": "2024-02-01T04:54:37.666120Z"
+     "iopub.execute_input": "2024-02-01T10:55:40.252887Z",
+     "iopub.status.busy": "2024-02-01T10:55:40.252680Z",
+     "iopub.status.idle": "2024-02-01T10:55:40.364285Z",
+     "shell.execute_reply": "2024-02-01T10:55:40.363583Z"
     }
    },
    "outputs": [
@@ -221,10 +221,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:37.669666Z",
-     "iopub.status.busy": "2024-02-01T04:54:37.669290Z",
-     "iopub.status.idle": "2024-02-01T04:54:37.780041Z",
-     "shell.execute_reply": "2024-02-01T04:54:37.779442Z"
+     "iopub.execute_input": "2024-02-01T10:55:40.367345Z",
+     "iopub.status.busy": "2024-02-01T10:55:40.367143Z",
+     "iopub.status.idle": "2024-02-01T10:55:40.478391Z",
+     "shell.execute_reply": "2024-02-01T10:55:40.477675Z"
     }
    },
    "outputs": [
@@ -253,10 +253,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:37.782598Z",
-     "iopub.status.busy": "2024-02-01T04:54:37.782399Z",
-     "iopub.status.idle": "2024-02-01T04:54:42.293782Z",
-     "shell.execute_reply": "2024-02-01T04:54:42.293182Z"
+     "iopub.execute_input": "2024-02-01T10:55:40.481517Z",
+     "iopub.status.busy": "2024-02-01T10:55:40.481310Z",
+     "iopub.status.idle": "2024-02-01T10:55:45.160655Z",
+     "shell.execute_reply": "2024-02-01T10:55:45.160033Z"
     }
    },
    "outputs": [],
@@ -284,10 +284,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:42.297491Z",
-     "iopub.status.busy": "2024-02-01T04:54:42.297239Z",
-     "iopub.status.idle": "2024-02-01T04:54:44.861449Z",
-     "shell.execute_reply": "2024-02-01T04:54:44.860868Z"
+     "iopub.execute_input": "2024-02-01T10:55:45.163892Z",
+     "iopub.status.busy": "2024-02-01T10:55:45.163516Z",
+     "iopub.status.idle": "2024-02-01T10:55:47.742418Z",
+     "shell.execute_reply": "2024-02-01T10:55:47.741686Z"
     }
    },
    "outputs": [
@@ -301,17 +301,17 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... partialcharges Evaluating tool\r\n",
       "... partialcharges  Using 1 threads\r\n",
       "... ...  Loading QM data from methane.orb\r\n",
       "... ... ===== Running on 1 threads ===== \r\n",
-      "... ... 2024-2-1 4:54:42 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
-      "... ... 2024-2-1 4:54:42 Calculating ESP at CHELPG grid points\r\n",
-      "... ... 2024-2-1 4:54:44 Netcharge constrained to 0\r\n",
-      "... ...  Sum of fitted charges: 2.42514e-14\r\n",
+      "... ... 2024-2-1 10:55:45 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
+      "... ... 2024-2-1 10:55:45 Calculating ESP at CHELPG grid points\r\n",
+      "... ... 2024-2-1 10:55:47 Netcharge constrained to 0\r\n",
+      "... ...  Sum of fitted charges: 2.41855e-14\r\n",
       "... ...  RMSE of fit:  0.00221585\r\n",
       "... ...  RRMSE of fit: 0.107179\r\n",
       "... ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -339,10 +339,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:44.864424Z",
-     "iopub.status.busy": "2024-02-01T04:54:44.864104Z",
-     "iopub.status.idle": "2024-02-01T04:54:44.998789Z",
-     "shell.execute_reply": "2024-02-01T04:54:44.998261Z"
+     "iopub.execute_input": "2024-02-01T10:55:47.745750Z",
+     "iopub.status.busy": "2024-02-01T10:55:47.745349Z",
+     "iopub.status.idle": "2024-02-01T10:55:47.881810Z",
+     "shell.execute_reply": "2024-02-01T10:55:47.881111Z"
     }
    },
    "outputs": [
@@ -356,7 +356,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... spectrum Evaluating tool\r\n",
@@ -398,10 +398,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:45.001896Z",
-     "iopub.status.busy": "2024-02-01T04:54:45.001513Z",
-     "iopub.status.idle": "2024-02-01T04:54:46.626615Z",
-     "shell.execute_reply": "2024-02-01T04:54:46.625957Z"
+     "iopub.execute_input": "2024-02-01T10:55:47.885154Z",
+     "iopub.status.busy": "2024-02-01T10:55:47.884955Z",
+     "iopub.status.idle": "2024-02-01T10:55:49.598231Z",
+     "shell.execute_reply": "2024-02-01T10:55:49.597627Z"
     }
    },
    "outputs": [
@@ -435,10 +435,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:46.629914Z",
-     "iopub.status.busy": "2024-02-01T04:54:46.629468Z",
-     "iopub.status.idle": "2024-02-01T04:54:47.754509Z",
-     "shell.execute_reply": "2024-02-01T04:54:47.753807Z"
+     "iopub.execute_input": "2024-02-01T10:55:49.601177Z",
+     "iopub.status.busy": "2024-02-01T10:55:49.600945Z",
+     "iopub.status.idle": "2024-02-01T10:55:50.808314Z",
+     "shell.execute_reply": "2024-02-01T10:55:50.807443Z"
     }
    },
    "outputs": [
@@ -448,7 +448,7 @@
      "text": [
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_15108/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_15127/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "  df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n",
       "/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
       "\n",
diff --git a/xtp-tutorials/LAMMPS_KMC.html b/xtp-tutorials/LAMMPS_KMC.html
index 4dd540a49..430d2d4d2 100644
--- a/xtp-tutorials/LAMMPS_KMC.html
+++ b/xtp-tutorials/LAMMPS_KMC.html
@@ -471,7 +471,7 @@ <h2>Site energies and pair energy differences<a class="headerlink" href="#Site-e
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... eanalyze
@@ -539,7 +539,7 @@ <h2>Plotting the energies<a class="headerlink" href="#Plotting-the-energies" tit
 <div class="highlight"><pre>
 &lt;&gt;:5: SyntaxWarning: invalid escape sequence &#39;\s&#39;
 &lt;&gt;:5: SyntaxWarning: invalid escape sequence &#39;\s&#39;
-/tmp/ipykernel_15147/2362228021.py:5: SyntaxWarning: invalid escape sequence &#39;\s&#39;
+/tmp/ipykernel_15166/2362228021.py:5: SyntaxWarning: invalid escape sequence &#39;\s&#39;
   df = pd.read_table(&#34;eanalyze.pairhist_e.out&#34;, comment=&#34;#&#34;, sep=&#39;\s+&#39;,names=columns, skiprows=2)
 /usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning:
 
@@ -587,7 +587,7 @@ <h2>Couplings histrogram<a class="headerlink" href="#Couplings-histrogram" title
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... ianalyze
@@ -625,7 +625,7 @@ <h2>Plotting the coupling histogram<a class="headerlink" href="#Plotting-the-cou
 <div class="highlight"><pre>
 &lt;&gt;:2: SyntaxWarning: invalid escape sequence &#39;\s&#39;
 &lt;&gt;:2: SyntaxWarning: invalid escape sequence &#39;\s&#39;
-/tmp/ipykernel_15147/886975016.py:2: SyntaxWarning: invalid escape sequence &#39;\s&#39;
+/tmp/ipykernel_15166/886975016.py:2: SyntaxWarning: invalid escape sequence &#39;\s&#39;
   df = pd.read_table(&#34;ianalyze.ihist_h.out&#34;, comment=&#34;#&#34;, sep=&#39;\s+&#39;,names=columns, skiprows=2)
 /usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning:
 
@@ -673,7 +673,7 @@ <h2>KMC simulations of multiple holes or electrons in periodic boundary conditio
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... kmcmultiple
diff --git a/xtp-tutorials/LAMMPS_KMC.ipynb b/xtp-tutorials/LAMMPS_KMC.ipynb
index 2bf099320..762b9055e 100644
--- a/xtp-tutorials/LAMMPS_KMC.ipynb
+++ b/xtp-tutorials/LAMMPS_KMC.ipynb
@@ -35,10 +35,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:49.872927Z",
-     "iopub.status.busy": "2024-02-01T04:54:49.872483Z",
-     "iopub.status.idle": "2024-02-01T04:54:51.406357Z",
-     "shell.execute_reply": "2024-02-01T04:54:51.405685Z"
+     "iopub.execute_input": "2024-02-01T10:55:53.010774Z",
+     "iopub.status.busy": "2024-02-01T10:55:53.010288Z",
+     "iopub.status.idle": "2024-02-01T10:55:54.588704Z",
+     "shell.execute_reply": "2024-02-01T10:55:54.588071Z"
     }
    },
    "outputs": [
@@ -90,10 +90,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:51.409662Z",
-     "iopub.status.busy": "2024-02-01T04:54:51.409208Z",
-     "iopub.status.idle": "2024-02-01T04:54:52.480775Z",
-     "shell.execute_reply": "2024-02-01T04:54:52.480148Z"
+     "iopub.execute_input": "2024-02-01T10:55:54.592307Z",
+     "iopub.status.busy": "2024-02-01T10:55:54.592083Z",
+     "iopub.status.idle": "2024-02-01T10:55:55.686614Z",
+     "shell.execute_reply": "2024-02-01T10:55:55.685887Z"
     }
    },
    "outputs": [
@@ -107,7 +107,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -145,10 +145,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:52.483450Z",
-     "iopub.status.busy": "2024-02-01T04:54:52.483243Z",
-     "iopub.status.idle": "2024-02-01T04:54:52.594565Z",
-     "shell.execute_reply": "2024-02-01T04:54:52.594010Z"
+     "iopub.execute_input": "2024-02-01T10:55:55.689591Z",
+     "iopub.status.busy": "2024-02-01T10:55:55.689373Z",
+     "iopub.status.idle": "2024-02-01T10:55:55.801574Z",
+     "shell.execute_reply": "2024-02-01T10:55:55.801001Z"
     }
    },
    "outputs": [
@@ -182,10 +182,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:52.597206Z",
-     "iopub.status.busy": "2024-02-01T04:54:52.596989Z",
-     "iopub.status.idle": "2024-02-01T04:54:53.724082Z",
-     "shell.execute_reply": "2024-02-01T04:54:53.723359Z"
+     "iopub.execute_input": "2024-02-01T10:55:55.805063Z",
+     "iopub.status.busy": "2024-02-01T10:55:55.804580Z",
+     "iopub.status.idle": "2024-02-01T10:55:57.008776Z",
+     "shell.execute_reply": "2024-02-01T10:55:57.007954Z"
     }
    },
    "outputs": [
@@ -195,7 +195,7 @@
      "text": [
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_15147/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_15166/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "  df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n",
       "/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
       "\n",
@@ -248,10 +248,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:53.726788Z",
-     "iopub.status.busy": "2024-02-01T04:54:53.726417Z",
-     "iopub.status.idle": "2024-02-01T04:54:54.685880Z",
-     "shell.execute_reply": "2024-02-01T04:54:54.685295Z"
+     "iopub.execute_input": "2024-02-01T10:55:57.011632Z",
+     "iopub.status.busy": "2024-02-01T10:55:57.011405Z",
+     "iopub.status.idle": "2024-02-01T10:55:57.981776Z",
+     "shell.execute_reply": "2024-02-01T10:55:57.981098Z"
     }
    },
    "outputs": [
@@ -265,7 +265,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -299,10 +299,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:54.688781Z",
-     "iopub.status.busy": "2024-02-01T04:54:54.688578Z",
-     "iopub.status.idle": "2024-02-01T04:54:54.894138Z",
-     "shell.execute_reply": "2024-02-01T04:54:54.893436Z"
+     "iopub.execute_input": "2024-02-01T10:55:57.984865Z",
+     "iopub.status.busy": "2024-02-01T10:55:57.984629Z",
+     "iopub.status.idle": "2024-02-01T10:55:58.204162Z",
+     "shell.execute_reply": "2024-02-01T10:55:58.203405Z"
     }
    },
    "outputs": [
@@ -312,7 +312,7 @@
      "text": [
       "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_15147/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_15166/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
       "  df = pd.read_table(\"ianalyze.ihist_h.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n",
       "/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
       "\n",
@@ -362,10 +362,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:54.896861Z",
-     "iopub.status.busy": "2024-02-01T04:54:54.896494Z",
-     "iopub.status.idle": "2024-02-01T04:54:55.822799Z",
-     "shell.execute_reply": "2024-02-01T04:54:55.822229Z"
+     "iopub.execute_input": "2024-02-01T10:55:58.207078Z",
+     "iopub.status.busy": "2024-02-01T10:55:58.206845Z",
+     "iopub.status.idle": "2024-02-01T10:55:59.160470Z",
+     "shell.execute_reply": "2024-02-01T10:55:59.159804Z"
     }
    },
    "outputs": [
@@ -379,7 +379,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... kmcmultiple\r\n",
diff --git a/xtp-tutorials/QMMM_GROMACS.html b/xtp-tutorials/QMMM_GROMACS.html
index 565e544f7..1da7a5d74 100644
--- a/xtp-tutorials/QMMM_GROMACS.html
+++ b/xtp-tutorials/QMMM_GROMACS.html
@@ -441,7 +441,7 @@ <h2>Interacting with the XTP command line interface<a class="headerlink" href="#
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Runs excitation/charge transport tools
 
@@ -508,7 +508,7 @@ <h2>Generate the topology from the Gromacs file<a class="headerlink" href="#Gene
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_map, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_map, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)
 Note: file tpx version 103, software tpx version 116
@@ -1543,7 +1543,7 @@ <h2>Check the mapping<a class="headerlink" href="#Check-the-mapping" title="Perm
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... mapchecker
@@ -1585,7 +1585,7 @@ <h2>Neighborlist Calculation<a class="headerlink" href="#Neighborlist-Calculatio
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... neighborlist
@@ -1632,7 +1632,7 @@ <h2>Read reorganization energies<a class="headerlink" href="#Read-reorganization
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... einternal
@@ -1672,7 +1672,7 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... qmmm
@@ -1744,7 +1744,7 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... qmmm
@@ -1767,18 +1767,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 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 ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb
-T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0
-T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 6, estimated error: 1.68317e-05
+T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb
+T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0
+T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2024-2-1 10:56:9 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 ... 2024-2-1 4:55:6 Evaluating staticregion 1
-T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1
+T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -1786,18 +1786,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 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 ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb
-T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0
-T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 25, estimated error: 3.558184514e-05
+T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb
+T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0
+T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2024-2-1 10:56:9 CG: #iterations: 25, estimated error: 3.557932755e-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 ... 2024-2-1 4:55:6 Evaluating staticregion 1
-T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1
+T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -1805,18 +1805,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 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 ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb
-T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0
-T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 6, estimated error: 1.527283514e-05
+T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb
+T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0
+T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2024-2-1 10:56:9 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 ... 2024-2-1 4:55:6 Evaluating staticregion 1
-T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1
+T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -1824,18 +1824,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 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 ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb
-T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0
-T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 6, estimated error: 2.170495882e-05
+T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb
+T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0
+T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2024-2-1 10:56:9 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 ... 2024-2-1 4:55:6 Evaluating staticregion 1
-T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1
+T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -1850,7 +1850,7 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... qmmm
@@ -1897,7 +1897,7 @@ <h2>Site energy and pair energy analysis<a class="headerlink" href="#Site-energy
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... eanalyze
@@ -2002,7 +2002,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... eqm
@@ -2040,7 +2040,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... eqm
@@ -2060,15 +2060,15 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 T00 ERR ... Requesting next job
 T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 0=&gt; [ 0%]
-T00 ERR ... 2024-2-1 4:55:11 Evaluating site 0
+T00 ERR ... 2024-2-1 10:56:15 Evaluating site 0
 T00 ERR ... Running DFT
 T00 ERR ... Running GWBSE
 T00 ERR ... Running ESPFIT
 T00 ERR ... ===== Running on 2 threads =====
-T00 ERR ... 2024-2-1 4:55:13 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08
-T00 ERR ... 2024-2-1 4:55:13 Calculating ESP at CHELPG grid points
-T00 ERR ... 2024-2-1 4:55:14 Netcharge constrained to -0
-T00 ERR ...  Sum of fitted charges: -4.16334e-17
+T00 ERR ... 2024-2-1 10:56:17 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08
+T00 ERR ... 2024-2-1 10:56:17 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-2-1 10:56:18 Netcharge constrained to -0
+T00 ERR ...  Sum of fitted charges: 0
 T00 ERR ...  RMSE of fit:  0.00116442
 T00 ERR ...  RRMSE of fit: 0.0678743
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -2076,21 +2076,21 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 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 ... 2024-2-1 4:55:14 Finished evaluating site 0
+T00 ERR ... 2024-2-1 10:56:18 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 ... 2024-2-1 4:55:14 Evaluating site 1
+T00 ERR ... 2024-2-1 10:56:18 Evaluating site 1
 T00 ERR ... Running DFT
 T00 ERR ... Running GWBSE
 T00 ERR ... Running ESPFIT
 T00 ERR ... ===== Running on 2 threads =====
-T00 ERR ... 2024-2-1 4:55:16 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08
-T00 ERR ... 2024-2-1 4:55:16 Calculating ESP at CHELPG grid points
-T00 ERR ... 2024-2-1 4:55:18 Netcharge constrained to -0
+T00 ERR ... 2024-2-1 10:56:20 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08
+T00 ERR ... 2024-2-1 10:56:20 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-2-1 10:56:21 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
@@ -2099,7 +2099,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 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 ... 2024-2-1 4:55:18 Finished evaluating site 1
+T00 ERR ... 2024-2-1 10:56:21 Finished evaluating site 1
 T00 ERR ... Saving data to molecule_1.orb
 T00 ERR ... Reporting job results
 
@@ -2178,7 +2178,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... iqm
@@ -2227,7 +2227,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... iqm
@@ -2247,7 +2247,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 T00 ERR ... Requesting next job
 T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 0=&gt; [ 0%]
-T00 ERR ... 2024-2-1 4:55:21 Evaluating pair 0 [0:1] out of 21093
+T00 ERR ... 2024-2-1 10:56:25 Evaluating pair 0 [0:1] out of 21093
 T00 ERR ... Running DFT
 T00 ERR ... Calculating electronic couplings
 T00 ERR ... ======WARNING=======
@@ -2256,7 +2256,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 T00 ERR ... Done with electronic couplings
 T00 ERR ... Running GWBSE
 T00 ERR ... Running BSECoupling
-T00 ERR ... 2024-2-1 4:55:24 Finished evaluating pair 0:1
+T00 ERR ... 2024-2-1 10:56:28 Finished evaluating pair 0:1
 T00 ERR ... Orb file is not saved according to options
 T00 ERR ... Reporting job results
 
@@ -2288,7 +2288,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... iqm
@@ -2332,7 +2332,7 @@ <h2>Coupling<a class="headerlink" href="#Coupling" title="Permalink to this head
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... iexcitoncl
@@ -2403,7 +2403,7 @@ <h2>Coupling<a class="headerlink" href="#Coupling" title="Permalink to this head
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... iexcitoncl
@@ -2423,7 +2423,7 @@ <h2>Coupling<a class="headerlink" href="#Coupling" title="Permalink to this head
 T00 ERR ... Requesting next job
 T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 0=&gt; [ 0%]
-T00 ERR ... 2024-2-1 4:55:29 Evaluating pair 0 [0:2]
+T00 ERR ... 2024-2-1 10:56:33 Evaluating pair 0 [0:2]
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -2453,7 +2453,7 @@ <h2>Coupling<a class="headerlink" href="#Coupling" title="Permalink to this head
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... iexcitoncl
@@ -2496,7 +2496,7 @@ <h2>Coupling analysis<a class="headerlink" href="#Coupling-analysis" title="Perm
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... ianalyze
@@ -2602,7 +2602,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... qmmm
@@ -2644,7 +2644,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... qmmm
@@ -2665,29 +2665,29 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 0=&gt; [ 0%]
 T00 ERR ...  Regions created
-T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.4044e+14
+T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40404e+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 ... 2024-2-1 4:55:35 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
-T00 ERR ... 2024-2-1 4:55:35 --Inter Region SCF Iteration 1 of 50
-T00 ERR ... 2024-2-1 4:55:35 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:55:35 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:55:35 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:39 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
+T00 ERR ... 2024-2-1 10:56:39 --Inter Region SCF Iteration 1 of 50
+T00 ERR ... 2024-2-1 10:56:39 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:56:39 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:56:39 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:55:35 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:35 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:39 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:39 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 ... 2024-2-1 4:55:35 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:55:35 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:55:35 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:55:35 Smallest value of AOOverlap matrix is 0.0336407
-T00 ERR ... 2024-2-1 4:55:35 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:55:35 Convergence Options:
+T00 ERR ... 2024-2-1 10:56:39 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:56:39 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:56:39 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:56:39 Smallest value of AOOverlap matrix is 0.0336407
+T00 ERR ... 2024-2-1 10:56:39 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:56:39 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -2697,10 +2697,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:55:35 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:55:35 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:55:35 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:55:35 1350 External sites
+T00 ERR ... 2024-2-1 10:56:39 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:56:39 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:56:39 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:56:39 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
@@ -2754,74 +2754,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:35 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:55:35 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:55:35 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:55:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:35 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:55:35 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:55:36 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:55:36 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:56:39 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:56:39 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:56:39 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:56:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:39 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:56:39 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:56:40 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:56:40 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:36 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.1570486273
-T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.219689889334
-T00 ERR ... 2024-2-1 4:55:36 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:36 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.1929958671
-T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.128777833988
-T00 ERR ... 2024-2-1 4:55:36 Delta Etot -0.0359472398464
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:36 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.209483865
-T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.0793411431108
-T00 ERR ... 2024-2-1 4:55:36 Delta Etot -0.016487997892
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:36 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.2401676261
-T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.0296047735871
-T00 ERR ... 2024-2-1 4:55:36 Delta Etot -0.0306837610599
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:36 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.24006075
-T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.0311802824608
-T00 ERR ... 2024-2-1 4:55:36 Delta Etot 0.000106876037663
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:36 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424135955
-T00 ERR ... 2024-2-1 4:55:37 DIIs error 0.000315586011694
-T00 ERR ... 2024-2-1 4:55:37 Delta Etot -0.00235284545872
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:37 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138448
-T00 ERR ... 2024-2-1 4:55:37 DIIs error 2.08700287342e-05
-T00 ERR ... 2024-2-1 4:55:37 Delta Etot -2.49285406539e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:37 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.242413845
-T00 ERR ... 2024-2-1 4:55:37 DIIs error 1.08550543408e-05
-T00 ERR ... 2024-2-1 4:55:37 Delta Etot -2.62268429196e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:37 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138454
-T00 ERR ... 2024-2-1 4:55:37 DIIs error 3.00317798801e-06
-T00 ERR ... 2024-2-1 4:55:37 Delta Etot -4.09762890285e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:37 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138455
-T00 ERR ... 2024-2-1 4:55:37 DIIs error 8.25971389735e-07
-T00 ERR ... 2024-2-1 4:55:37 Delta Etot -3.22444293488e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:37 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138455
-T00 ERR ... 2024-2-1 4:55:37 DIIs error 1.31692557025e-09
-T00 ERR ... 2024-2-1 4:55:37 Delta Etot -2.50111042988e-12
-T00 ERR ... 2024-2-1 4:55:37 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692557e-09
-T00 ERR ... 2024-2-1 4:55:37 Final Single Point Energy -40.2424138455 Ha
-T00 ERR ... 2024-2-1 4:55:37 Final Local Exc contribution -5.18435611699 Ha
-T00 ERR ... 2024-2-1 4:55:37 Final Non Local Ex contribution -1.63928269767 Ha
+T00 ERR ... 2024-2-1 10:56:40 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.1570486273
+T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.219689889334
+T00 ERR ... 2024-2-1 10:56:40 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:40 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.1929958671
+T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.128777833988
+T00 ERR ... 2024-2-1 10:56:40 Delta Etot -0.0359472398464
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:40 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.209483865
+T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.0793411431108
+T00 ERR ... 2024-2-1 10:56:40 Delta Etot -0.016487997892
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:40 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.2401676261
+T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.0296047735871
+T00 ERR ... 2024-2-1 10:56:40 Delta Etot -0.03068376106
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:40 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.24006075
+T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.0311802824608
+T00 ERR ... 2024-2-1 10:56:40 Delta Etot 0.000106876037627
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:40 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424135955
+T00 ERR ... 2024-2-1 10:56:41 DIIs error 0.000315586011724
+T00 ERR ... 2024-2-1 10:56:41 Delta Etot -0.00235284545864
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:41 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138448
+T00 ERR ... 2024-2-1 10:56:41 DIIs error 2.08700287386e-05
+T00 ERR ... 2024-2-1 10:56:41 Delta Etot -2.49285434961e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:41 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.242413845
+T00 ERR ... 2024-2-1 10:56:41 DIIs error 1.08550543722e-05
+T00 ERR ... 2024-2-1 10:56:41 Delta Etot -2.62225796632e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:41 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138454
+T00 ERR ... 2024-2-1 10:56:41 DIIs error 3.00317804939e-06
+T00 ERR ... 2024-2-1 10:56:41 Delta Etot -4.09755784858e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:41 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138455
+T00 ERR ... 2024-2-1 10:56:41 DIIs error 8.25971403869e-07
+T00 ERR ... 2024-2-1 10:56:41 Delta Etot -3.22657456309e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:41 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138455
+T00 ERR ... 2024-2-1 10:56:41 DIIs error 1.31692256524e-09
+T00 ERR ... 2024-2-1 10:56:41 Delta Etot -2.52953213931e-12
+T00 ERR ... 2024-2-1 10:56:41 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692257e-09
+T00 ERR ... 2024-2-1 10:56:41 Final Single Point Energy -40.2424138455 Ha
+T00 ERR ... 2024-2-1 10:56:41 Final Local Exc contribution -5.18435611699 Ha
+T00 ERR ... 2024-2-1 10:56:41 Final Non Local Ex contribution -1.63928269767 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1489317519
@@ -2841,44 +2841,44 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0887857975
 T00 ERR ...     15      0   +1.0898327458
 T00 ERR ...     16      0   +1.7110608067
-T00 ERR ... 2024-2-1 4:55:37 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:56:41 Electric Dipole is[e*bohr]:
                  dx=0.00699744426793
-                 dy=0.00987002179615
+                 dy=0.00987002179614
                  dz=-0.00920995433495
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:55:37 DFT calculation took 1.801792565 seconds.
-T00 ERR ... 2024-2-1 4:55:37 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between polarregion 1 and qmregion 0
-T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:55:37 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:37 CG: #iterations: 6, estimated error: 2.00536304568e-05
+T00 ERR ... 2024-2-1 10:56:41 DFT calculation took 1.876818303 seconds.
+T00 ERR ... 2024-2-1 10:56:41 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:41 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:56:41 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 ... 2024-2-1 4:55:37 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:55:37 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-2-1 10:56:41 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:56:41 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 ... 2024-2-1 4:55:37 Region:polarregion 1 is not converged deltaE=0.0003001749197
-T00 ERR ... 2024-2-1 4:55:37 --Total Energy all regions -40.24211367
-T00 ERR ... 2024-2-1 4:55:37 --Inter Region SCF Iteration 2 of 50
-T00 ERR ... 2024-2-1 4:55:37 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:41 Region:polarregion 1 is not converged deltaE=0.0003001749197
+T00 ERR ... 2024-2-1 10:56:41 --Total Energy all regions -40.24211367
+T00 ERR ... 2024-2-1 10:56:41 --Inter Region SCF Iteration 2 of 50
+T00 ERR ... 2024-2-1 10:56:41 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:55:37 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:37 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:41 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:41 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-2-1 4:55:37 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:55:37 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:55:37 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:55:37 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:55:37 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:55:37 Convergence Options:
+T00 ERR ... 2024-2-1 10:56:41 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:56:41 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:56:41 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:56:41 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:56:41 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:56:41 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -2888,10 +2888,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:55:37 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:55:37 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:55:37 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:55:37 1350 External sites
+T00 ERR ... 2024-2-1 10:56:41 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:56:41 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:56:41 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:56:41 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018
@@ -2945,74 +2945,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:37 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:55:37 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:55:37 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:55:37 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:38 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:55:38 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:55:38 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:55:38 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:56:41 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:56:41 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:56:41 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:56:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:42 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:56:42 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:56:42 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:56:42 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:38 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:55:38 Total Energy -40.1612611508
-T00 ERR ... 2024-2-1 4:55:38 DIIs error 0.219710694807
-T00 ERR ... 2024-2-1 4:55:38 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:38 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:55:38 Total Energy -40.1972265256
-T00 ERR ... 2024-2-1 4:55:38 DIIs error 0.128786956338
-T00 ERR ... 2024-2-1 4:55:38 Delta Etot -0.0359653748476
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:38 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2137233083
-T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.0793434828999
-T00 ERR ... 2024-2-1 4:55:39 Delta Etot -0.0164967826907
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:39 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2444216105
-T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.0296179574865
-T00 ERR ... 2024-2-1 4:55:39 Delta Etot -0.0306983021702
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:39 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2443154623
-T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.0311898024755
-T00 ERR ... 2024-2-1 4:55:39 Delta Etot 0.00010614816334
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:39 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466692301
-T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.000313153880653
-T00 ERR ... 2024-2-1 4:55:39 Delta Etot -0.00235376778971
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:39 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694754
-T00 ERR ... 2024-2-1 4:55:39 DIIs error 2.08661333309e-05
-T00 ERR ... 2024-2-1 4:55:39 Delta Etot -2.4532625531e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:39 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694757
-T00 ERR ... 2024-2-1 4:55:39 DIIs error 1.08473658505e-05
-T00 ERR ... 2024-2-1 4:55:39 Delta Etot -2.62836863385e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:39 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694761
-T00 ERR ... 2024-2-1 4:55:39 DIIs error 3.0063333826e-06
-T00 ERR ... 2024-2-1 4:55:39 Delta Etot -4.08803657592e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:39 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694761
-T00 ERR ... 2024-2-1 4:55:39 DIIs error 8.27826919199e-07
-T00 ERR ... 2024-2-1 4:55:39 Delta Etot -3.25286464431e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:39 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694761
-T00 ERR ... 2024-2-1 4:55:39 DIIs error 1.32054360087e-09
-T00 ERR ... 2024-2-1 4:55:39 Delta Etot -2.51532128459e-12
-T00 ERR ... 2024-2-1 4:55:39 Total Energy has converged to -2.51532128e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3205436e-09
-T00 ERR ... 2024-2-1 4:55:39 Final Single Point Energy -40.2466694761 Ha
-T00 ERR ... 2024-2-1 4:55:39 Final Local Exc contribution -5.18438664646 Ha
-T00 ERR ... 2024-2-1 4:55:39 Final Non Local Ex contribution -1.63929070408 Ha
+T00 ERR ... 2024-2-1 10:56:42 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:56:42 Total Energy -40.1612611508
+T00 ERR ... 2024-2-1 10:56:42 DIIs error 0.219710694807
+T00 ERR ... 2024-2-1 10:56:42 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:42 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.1972265256
+T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.128786956338
+T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.0359653748476
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:43 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2137233083
+T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.0793434828998
+T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.0164967826908
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:43 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2444216105
+T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.0296179574865
+T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.0306983021701
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:43 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2443154623
+T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.0311898024755
+T00 ERR ... 2024-2-1 10:56:43 Delta Etot 0.000106148163319
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:43 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466692301
+T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.000313153880613
+T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.00235376778974
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:43 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694754
+T00 ERR ... 2024-2-1 10:56:43 DIIs error 2.08661333148e-05
+T00 ERR ... 2024-2-1 10:56:43 Delta Etot -2.45326262416e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:43 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694757
+T00 ERR ... 2024-2-1 10:56:43 DIIs error 1.08473658509e-05
+T00 ERR ... 2024-2-1 10:56:43 Delta Etot -2.62815547103e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:43 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694761
+T00 ERR ... 2024-2-1 10:56:43 DIIs error 3.00633338504e-06
+T00 ERR ... 2024-2-1 10:56:43 Delta Etot -4.08846290156e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:43 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694761
+T00 ERR ... 2024-2-1 10:56:43 DIIs error 8.27826931349e-07
+T00 ERR ... 2024-2-1 10:56:43 Delta Etot -3.25144355884e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:43 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694761
+T00 ERR ... 2024-2-1 10:56:43 DIIs error 1.32054882261e-09
+T00 ERR ... 2024-2-1 10:56:43 Delta Etot -2.45847786573e-12
+T00 ERR ... 2024-2-1 10:56:43 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054882e-09
+T00 ERR ... 2024-2-1 10:56:43 Final Single Point Energy -40.2466694761 Ha
+T00 ERR ... 2024-2-1 10:56:43 Final Local Exc contribution -5.18438664646 Ha
+T00 ERR ... 2024-2-1 10:56:43 Final Non Local Ex contribution -1.63929070408 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1492575683
@@ -3032,44 +3032,44 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0885046099
 T00 ERR ...     15      0   +1.0894811770
 T00 ERR ...     16      0   +1.7107222299
-T00 ERR ... 2024-2-1 4:55:39 Electric Dipole is[e*bohr]:
-                 dx=0.00685376198586
-                 dy=0.0092344596333
+T00 ERR ... 2024-2-1 10:56:43 Electric Dipole is[e*bohr]:
+                 dx=0.00685376198584
+                 dy=0.00923445963331
                  dz=-0.00815833189802
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:55:39 DFT calculation took 1.779754968 seconds.
-T00 ERR ... 2024-2-1 4:55:39 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:55:39 Evaluating interaction between polarregion 1 and qmregion 0
-T00 ERR ... 2024-2-1 4:55:39 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:55:40 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:40 CG: #iterations: 2, estimated error: 3.22550455169e-05
+T00 ERR ... 2024-2-1 10:56:43 DFT calculation took 1.882465123 seconds.
+T00 ERR ... 2024-2-1 10:56:43 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:56:43 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:56:44 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:44 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:56:44 CG: #iterations: 2, estimated error: 3.22550455165e-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 ... 2024-2-1 4:55:40 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:55:40 Writing checkpoint to checkpoint_iter_2.hdf5
+T00 ERR ... 2024-2-1 10:56:44 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:56:44 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 ... 2024-2-1 4:55:40 Region:polarregion 1 is converged deltaE=1.091127553e-07
-T00 ERR ... 2024-2-1 4:55:40 --Total Energy all regions -40.24636919
-T00 ERR ... 2024-2-1 4:55:40 --Inter Region SCF Iteration 3 of 50
-T00 ERR ... 2024-2-1 4:55:40 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:55:40 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:55:40 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:44 Region:polarregion 1 is converged deltaE=1.091127553e-07
+T00 ERR ... 2024-2-1 10:56:44 --Total Energy all regions -40.24636919
+T00 ERR ... 2024-2-1 10:56:44 --Inter Region SCF Iteration 3 of 50
+T00 ERR ... 2024-2-1 10:56:44 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:56:44 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:56:44 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:55:40 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:40 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:44 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:44 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 ... 2024-2-1 4:55:40 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:55:40 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:55:40 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:55:40 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:55:40 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:55:40 Convergence Options:
+T00 ERR ... 2024-2-1 10:56:44 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:56:44 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:56:44 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:56:44 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:56:44 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:56:44 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -3079,10 +3079,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:55:40 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:55:40 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:55:40 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:55:40 1350 External sites
+T00 ERR ... 2024-2-1 10:56:44 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:56:44 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:56:44 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:56:44 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
@@ -3136,74 +3136,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:40 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:55:40 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:55:40 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:55:40 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:40 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:55:40 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:55:40 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:55:41 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:56:44 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:56:44 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:56:44 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:56:44 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:44 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:56:44 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:56:45 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:56:45 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:41 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.1612759261
-T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.219710748579
-T00 ERR ... 2024-2-1 4:55:41 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:41 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.197241349
-T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.128786978886
-T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.0359654229423
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:41 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2137381549
-T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.079343488077
-T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.0164968058627
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:41 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2444364958
-T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.0296179019705
-T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.0306983409321
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:41 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2443303494
-T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.0311897389336
-T00 ERR ... 2024-2-1 4:55:41 Delta Etot 0.000106146392724
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:41 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466841197
-T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.000313148403332
-T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.00235377025967
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:41 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.246684365
-T00 ERR ... 2024-2-1 4:55:41 DIIs error 2.08661170674e-05
-T00 ERR ... 2024-2-1 4:55:41 Delta Etot -2.45316755354e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:41 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843652
-T00 ERR ... 2024-2-1 4:55:41 DIIs error 1.08473724888e-05
-T00 ERR ... 2024-2-1 4:55:41 Delta Etot -2.62787125394e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:41 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843657
-T00 ERR ... 2024-2-1 4:55:41 DIIs error 3.00657688936e-06
-T00 ERR ... 2024-2-1 4:55:41 Delta Etot -4.08817868447e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:41 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843657
-T00 ERR ... 2024-2-1 4:55:41 DIIs error 8.27926709021e-07
-T00 ERR ... 2024-2-1 4:55:41 Delta Etot -3.24575921695e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:41 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843657
-T00 ERR ... 2024-2-1 4:55:41 DIIs error 1.32048073924e-09
-T00 ERR ... 2024-2-1 4:55:41 Delta Etot -2.50111042988e-12
-T00 ERR ... 2024-2-1 4:55:41 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048074e-09
-T00 ERR ... 2024-2-1 4:55:41 Final Single Point Energy -40.2466843657 Ha
-T00 ERR ... 2024-2-1 4:55:41 Final Local Exc contribution -5.18438673299 Ha
-T00 ERR ... 2024-2-1 4:55:41 Final Non Local Ex contribution -1.6392907273 Ha
+T00 ERR ... 2024-2-1 10:56:45 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.1612759261
+T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.219710748579
+T00 ERR ... 2024-2-1 10:56:45 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:45 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.197241349
+T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.128786978886
+T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.0359654229422
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:45 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2137381549
+T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.079343488077
+T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.0164968058627
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:45 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2444364958
+T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.0296179019705
+T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.030698340932
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:45 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2443303494
+T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.0311897389336
+T00 ERR ... 2024-2-1 10:56:45 Delta Etot 0.000106146392696
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:45 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2466841197
+T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.000313148403415
+T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.00235377025966
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:45 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.246684365
+T00 ERR ... 2024-2-1 10:56:45 DIIs error 2.08661170757e-05
+T00 ERR ... 2024-2-1 10:56:45 Delta Etot -2.45316698511e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:45 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2466843652
+T00 ERR ... 2024-2-1 10:56:45 DIIs error 1.08473725016e-05
+T00 ERR ... 2024-2-1 10:56:45 Delta Etot -2.6282265253e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:45 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2466843657
+T00 ERR ... 2024-2-1 10:56:45 DIIs error 3.00657689115e-06
+T00 ERR ... 2024-2-1 10:56:45 Delta Etot -4.08867606438e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:45 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:56:46 Total Energy -40.2466843657
+T00 ERR ... 2024-2-1 10:56:46 DIIs error 8.27926685553e-07
+T00 ERR ... 2024-2-1 10:56:46 Delta Etot -3.25144355884e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:46 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:56:46 Total Energy -40.2466843657
+T00 ERR ... 2024-2-1 10:56:46 DIIs error 1.32048607519e-09
+T00 ERR ... 2024-2-1 10:56:46 Delta Etot -2.44426701101e-12
+T00 ERR ... 2024-2-1 10:56:46 Total Energy has converged to -2.44426701e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048608e-09
+T00 ERR ... 2024-2-1 10:56:46 Final Single Point Energy -40.2466843657 Ha
+T00 ERR ... 2024-2-1 10:56:46 Final Local Exc contribution -5.18438673299 Ha
+T00 ERR ... 2024-2-1 10:56:46 Final Non Local Ex contribution -1.6392907273 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1492587942
@@ -3223,26 +3223,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0885031086
 T00 ERR ...     15      0   +1.0894779289
 T00 ERR ...     16      0   +1.7107209314
-T00 ERR ... 2024-2-1 4:55:41 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:56:46 Electric Dipole is[e*bohr]:
                  dx=0.0068494342642
                  dy=0.00921442548664
-                 dz=-0.00812527464214
+                 dz=-0.00812527464213
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:55:41 DFT calculation took 1.80137604 seconds.
-T00 ERR ... 2024-2-1 4:55:41 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:55:41 Evaluating interaction between polarregion 1 and qmregion 0
-T00 ERR ... 2024-2-1 4:55:42 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:55:42 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:42 CG: #iterations: 0, estimated error: 1.83589512998e-05
+T00 ERR ... 2024-2-1 10:56:46 DFT calculation took 1.895045233 seconds.
+T00 ERR ... 2024-2-1 10:56:46 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:46 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:56:46 CG: #iterations: 0, estimated error: 1.83589512972e-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 ... 2024-2-1 4:55:42 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:55:42 Writing checkpoint to checkpoint_iter_3.hdf5
-T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956953e-05 RMS Dmat=2.039532387e-06 MaxDmat=1.056655172e-05
-T00 ERR ... 2024-2-1 4:55:42 Region:polarregion 1 is converged deltaE=2.832845778e-12
-T00 ERR ... 2024-2-1 4:55:42 --Total Energy all regions -40.24638408
-T00 ERR ... 2024-2-1 4:55:42 Job converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:56:46 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:56:46 Writing checkpoint to checkpoint_iter_3.hdf5
+T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956958e-05 RMS Dmat=2.039532385e-06 MaxDmat=1.056655169e-05
+T00 ERR ... 2024-2-1 10:56:46 Region:polarregion 1 is converged deltaE=2.832838141e-12
+T00 ERR ... 2024-2-1 10:56:46 --Total Energy all regions -40.24638408
+T00 ERR ... 2024-2-1 10:56:46 Job converged after 3 iterations.
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -3253,26 +3253,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:42 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb
-T00 ERR ... 2024-2-1 4:55:42 --Inter Region SCF Iteration 1 of 50
-T00 ERR ... 2024-2-1 4:55:42 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:55:42 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:55:42 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:46 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb
+T00 ERR ... 2024-2-1 10:56:46 --Inter Region SCF Iteration 1 of 50
+T00 ERR ... 2024-2-1 10:56:46 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:55:42 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:42 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:46 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:46 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 ... 2024-2-1 4:55:42 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:55:42 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:55:42 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:55:42 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:55:42 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:55:42 Convergence Options:
+T00 ERR ... 2024-2-1 10:56:46 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:56:46 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:56:46 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:56:46 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:56:46 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:56:46 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -3282,10 +3282,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:55:42 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:55:42 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:55:42 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:55:42 1350 External sites
+T00 ERR ... 2024-2-1 10:56:46 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:56:46 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:56:46 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:56:46 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
@@ -3339,74 +3339,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:42 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:55:42 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:55:42 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:55:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:42 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:55:42 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:55:43 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:55:43 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:56:46 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:56:46 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:56:46 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:56:46 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:46 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:56:46 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:56:47 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:56:47 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:43 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.1570486273
-T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.219689889334
-T00 ERR ... 2024-2-1 4:55:43 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:43 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.1929958671
-T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.128777833988
-T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.0359472398464
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:43 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.209483865
-T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.0793411431108
-T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.016487997892
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:43 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2401676261
-T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.0296047735871
-T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.0306837610599
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:43 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.24006075
-T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.0311802824608
-T00 ERR ... 2024-2-1 4:55:43 Delta Etot 0.000106876037677
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:43 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2424135955
-T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.00031558601166
-T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.00235284545874
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:43 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2424138448
-T00 ERR ... 2024-2-1 4:55:43 DIIs error 2.08700287396e-05
-T00 ERR ... 2024-2-1 4:55:43 Delta Etot -2.49285399434e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:43 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.242413845
-T00 ERR ... 2024-2-1 4:55:43 DIIs error 1.08550543745e-05
-T00 ERR ... 2024-2-1 4:55:43 Delta Etot -2.62240007487e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:43 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2424138454
-T00 ERR ... 2024-2-1 4:55:43 DIIs error 3.00317804652e-06
-T00 ERR ... 2024-2-1 4:55:43 Delta Etot -4.09769995713e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:43 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:55:44 Total Energy -40.2424138455
-T00 ERR ... 2024-2-1 4:55:44 DIIs error 8.25971398682e-07
-T00 ERR ... 2024-2-1 4:55:44 Delta Etot -3.22302184941e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:44 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:55:44 Total Energy -40.2424138455
-T00 ERR ... 2024-2-1 4:55:44 DIIs error 1.31693279684e-09
-T00 ERR ... 2024-2-1 4:55:44 Delta Etot -2.54374299402e-12
-T00 ERR ... 2024-2-1 4:55:44 Total Energy has converged to -2.54374299e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3169328e-09
-T00 ERR ... 2024-2-1 4:55:44 Final Single Point Energy -40.2424138455 Ha
-T00 ERR ... 2024-2-1 4:55:44 Final Local Exc contribution -5.18435611699 Ha
-T00 ERR ... 2024-2-1 4:55:44 Final Non Local Ex contribution -1.63928269767 Ha
+T00 ERR ... 2024-2-1 10:56:47 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.1570486273
+T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.219689889334
+T00 ERR ... 2024-2-1 10:56:47 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:47 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.1929958671
+T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.128777833988
+T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.0359472398464
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:47 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.209483865
+T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.0793411431108
+T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.016487997892
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:47 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.2401676261
+T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.0296047735871
+T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.03068376106
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:47 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.24006075
+T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.0311802824608
+T00 ERR ... 2024-2-1 10:56:47 Delta Etot 0.000106876037705
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:47 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.2424135955
+T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.00031558601166
+T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.00235284545869
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:47 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138448
+T00 ERR ... 2024-2-1 10:56:48 DIIs error 2.08700287221e-05
+T00 ERR ... 2024-2-1 10:56:48 Delta Etot -2.49285463383e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:48 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.242413845
+T00 ERR ... 2024-2-1 10:56:48 DIIs error 1.08550543488e-05
+T00 ERR ... 2024-2-1 10:56:48 Delta Etot -2.6223290206e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:48 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138454
+T00 ERR ... 2024-2-1 10:56:48 DIIs error 3.00317800834e-06
+T00 ERR ... 2024-2-1 10:56:48 Delta Etot -4.09748679431e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:48 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138455
+T00 ERR ... 2024-2-1 10:56:48 DIIs error 8.25971400102e-07
+T00 ERR ... 2024-2-1 10:56:48 Delta Etot -3.22728510582e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:48 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138455
+T00 ERR ... 2024-2-1 10:56:48 DIIs error 1.31693241974e-09
+T00 ERR ... 2024-2-1 10:56:48 Delta Etot -2.47268872045e-12
+T00 ERR ... 2024-2-1 10:56:48 Total Energy has converged to -2.47268872e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693242e-09
+T00 ERR ... 2024-2-1 10:56:48 Final Single Point Energy -40.2424138455 Ha
+T00 ERR ... 2024-2-1 10:56:48 Final Local Exc contribution -5.18435611699 Ha
+T00 ERR ... 2024-2-1 10:56:48 Final Non Local Ex contribution -1.63928269767 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1489317519
@@ -3426,17 +3426,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0887857975
 T00 ERR ...     15      0   +1.0898327458
 T00 ERR ...     16      0   +1.7110608067
-T00 ERR ... 2024-2-1 4:55:44 Electric Dipole is[e*bohr]:
-                 dx=0.00699744426794
-                 dy=0.00987002179614
+T00 ERR ... 2024-2-1 10:56:48 Electric Dipole is[e*bohr]:
+                 dx=0.00699744426793
+                 dy=0.00987002179615
                  dz=-0.00920995433495
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:55:44 DFT calculation took 1.778437777 seconds.
-T00 ERR ... 2024-2-1 4:55:44 RPA level range [0:16]
-T00 ERR ... 2024-2-1 4:55:44 GW  level range [0:16]
-T00 ERR ... 2024-2-1 4:55:44 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-2-1 10:56:48 DFT calculation took 1.883781221 seconds.
+T00 ERR ... 2024-2-1 10:56:48 RPA level range [0:16]
+T00 ERR ... 2024-2-1 10:56:48 GW  level range [0:16]
+T00 ERR ... 2024-2-1 10:56:48 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:55:44 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-2-1 10:56:48 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
@@ -3451,26 +3451,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:55:44 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:44 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:55:44 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:56:48 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:48 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:48 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 ... 2024-2-1 4:55:44 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:55:44 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:55:44 Filled DFT Basis of size 17
-T00 ERR ... 2024-2-1 4:55:44 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:55:44 Filled Auxbasis of size 104
-T00 ERR ... 2024-2-1 4:55:44 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:44 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:44 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:55:44 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:55:44 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:55:44 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:56:48 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:56:48 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:56:48 Filled DFT Basis of size 17
+T00 ERR ... 2024-2-1 10:56:48 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:56:48 Filled Auxbasis of size 104
+T00 ERR ... 2024-2-1 10:56:48 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:56:48 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:56:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:48 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:56:48 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:56:48 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:56:48 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
@@ -3490,8 +3490,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:44 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:55:44 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:56:48 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:56:48 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
@@ -3510,25 +3510,25 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:44 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:55:44 GW calculation took 0.132630882 seconds.
-T00 ERR ... 2024-2-1 4:55:44 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:55:44 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:44 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:44 DPR Correction
-T00 ERR ... 2024-2-1 4:55:44 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:44 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:44    0           20   1.31e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:44    1           35   1.50e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:44    2           50   8.18e-04        20.00% converged
-T00 ERR ... 2024-2-1 4:55:44    3           61   7.36e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:44 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:44-----------------------------------
-T00 ERR ... 2024-2-1 4:55:44- Davidson ran for 0.007754496secs.
-T00 ERR ... 2024-2-1 4:55:44-----------------------------------
-T00 ERR ... 2024-2-1 4:55:44 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:56:48 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:56:48 GW calculation took 0.13843659 seconds.
+T00 ERR ... 2024-2-1 10:56:48 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:56:48 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:56:48 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:56:48 DPR Correction
+T00 ERR ... 2024-2-1 10:56:48 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:56:48 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:56:48    0           20          1.31e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:56:48    1           35          1.50e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:56:48    2           50          8.18e-04        20.00% converged
+T00 ERR ... 2024-2-1 10:56:48    3           61          7.36e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:56:48 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:56:48-----------------------------------
+T00 ERR ... 2024-2-1 10:56:48- Davidson ran for 0.007820734secs.
+T00 ERR ... 2024-2-1 10:56:48-----------------------------------
+T00 ERR ... 2024-2-1 10:56:48 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.665683099748 eV  lamdba = +106.29 nm &lt;FT&gt; = +23.0868 &lt;K_d&gt; = -11.4212
+T00 ERR ...   T =    1 Omega = +11.665683099747 eV  lamdba = +106.29 nm &lt;FT&gt; = +23.0868 &lt;K_d&gt; = -11.4212
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.774993919837 eV  lamdba = +105.31 nm &lt;FT&gt; = +23.0191 &lt;K_d&gt; = -11.2441
 T00 ERR ...
@@ -3549,28 +3549,28 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   10 Omega = +14.350510850864 eV  lamdba = +86.41 nm &lt;FT&gt; = +22.8512 &lt;K_d&gt; = -8.5007
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:44 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:55:44 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:44 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:44 DPR Correction
-T00 ERR ... 2024-2-1 4:55:44 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:44 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:44    0           20   1.27e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:44    1           35   1.28e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:44    2           50   9.49e-04        50.00% converged
-T00 ERR ... 2024-2-1 4:55:44    3           60   3.43e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:44 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:44-----------------------------------
-T00 ERR ... 2024-2-1 4:55:44- Davidson ran for 0.008062299secs.
-T00 ERR ... 2024-2-1 4:55:44-----------------------------------
-T00 ERR ... 2024-2-1 4:55:44 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:56:48 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:56:48 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:56:48 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:56:48 DPR Correction
+T00 ERR ... 2024-2-1 10:56:48 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:56:48 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:56:48    0           20          1.27e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:56:48    1           35          1.28e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:56:48    2           50          9.49e-04        50.00% converged
+T00 ERR ... 2024-2-1 10:56:48    3           60          3.43e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:56:48 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:56:48-----------------------------------
+T00 ERR ... 2024-2-1 10:56:48- Davidson ran for 0.008004109secs.
+T00 ERR ... 2024-2-1 10:56:48-----------------------------------
+T00 ERR ... 2024-2-1 10:56:48 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.885549497860 eV  lamdba = +89.30 nm &lt;FT&gt; = +21.2565 &lt;K_x&gt; = +1.0501 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 99.6%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.922940673030 eV  lamdba = +89.06 nm &lt;FT&gt; = +21.2950 &lt;K_x&gt; = +1.0609 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+0    : 99.4%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.951056700174 eV  lamdba = +88.88 nm &lt;FT&gt; = +21.3243 &lt;K_x&gt; = +1.1321 &lt;K_d&gt; = -8.5054
@@ -3578,7 +3578,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 99.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.588375602346 eV  lamdba = +85.00 nm &lt;FT&gt; = +22.7977 &lt;K_x&gt; = +0.2774 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+1    : 58.7%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.611884246654 eV  lamdba = +84.86 nm &lt;FT&gt; = +22.8232 &lt;K_x&gt; = +0.2741 &lt;K_d&gt; = -8.4854
@@ -3591,52 +3591,52 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 &lt;FT&gt; = +22.8504 &lt;K_x&gt; = +0.7057 &lt;K_d&gt; = -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 ...            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 &lt;FT&gt; = +23.1898 &lt;K_x&gt; = +2.2410 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+1    : 60.0%
 T00 ERR ...
-T00 ERR ...   S =   10 Omega = +16.024580356911 eV  lamdba = +77.38 nm &lt;FT&gt; = +23.2167 &lt;K_x&gt; = +2.3086 &lt;K_d&gt; = -9.5007
+T00 ERR ...   S =   10 Omega = +16.024580356910 eV  lamdba = +77.38 nm &lt;FT&gt; = +23.2167 &lt;K_x&gt; = +2.3086 &lt;K_d&gt; = -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 ... 2024-2-1 4:55:44 BSE calculation took 0.018384372 seconds.
-T00 ERR ... 2024-2-1 4:55:44 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:56:48 BSE calculation took 0.018473436 seconds.
+T00 ERR ... 2024-2-1 10:56:48 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 ... 2024-2-1 4:55:44 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:56:48 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:56:48 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:55:44 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:44 CG: #iterations: 6, estimated error: 2.1616342707e-05
+T00 ERR ... 2024-2-1 10:56:48 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:48 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:56:48 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 ... 2024-2-1 4:55:44 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:55:44 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-2-1 10:56:48 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:56:48 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 ... 2024-2-1 4:55:44 Region:polarregion 1 is not converged deltaE=0.001029655844
-T00 ERR ... 2024-2-1 4:55:44 --Total Energy all regions -39.73109965
-T00 ERR ... 2024-2-1 4:55:44 --Inter Region SCF Iteration 2 of 50
-T00 ERR ... 2024-2-1 4:55:44 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:49 Region:polarregion 1 is not converged deltaE=0.001029655844
+T00 ERR ... 2024-2-1 10:56:49 --Total Energy all regions -39.73109965
+T00 ERR ... 2024-2-1 10:56:49 --Inter Region SCF Iteration 2 of 50
+T00 ERR ... 2024-2-1 10:56:49 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:56:49 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:56:49 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:55:44 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:44 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:49 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:49 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-2-1 4:55:44 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:55:44 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:55:44 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:55:44 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:55:44 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:55:44 Convergence Options:
+T00 ERR ... 2024-2-1 10:56:49 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:56:49 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:56:49 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:56:49 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:56:49 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:56:49 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -3646,10 +3646,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:55:44 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:55:44 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:55:44 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:55:44 1350 External sites
+T00 ERR ... 2024-2-1 10:56:49 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:56:49 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:56:49 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:56:49 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0058 -0.0022 -0.0061
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0056 -0.0018 +0.0008
@@ -3703,74 +3703,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:44 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:55:44 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:55:44 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:55:44 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:44 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:55:44 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:55:45 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:55:45 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:56:49 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:56:49 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:56:49 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:56:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:49 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:56:49 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:56:49 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:56:50 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:45 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.14677432
-T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.219658442692
-T00 ERR ... 2024-2-1 4:55:45 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:45 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.1826940559
-T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.128764565669
-T00 ERR ... 2024-2-1 4:55:45 Delta Etot -0.0359197359127
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:45 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.1991688244
-T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.079338018363
-T00 ERR ... 2024-2-1 4:55:45 Delta Etot -0.0164747684455
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:45 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.2298305277
-T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.0296198858708
-T00 ERR ... 2024-2-1 4:55:45 Delta Etot -0.030661703319
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:45 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2297226299
-T00 ERR ... 2024-2-1 4:55:46 DIIs error 0.0311999755746
-T00 ERR ... 2024-2-1 4:55:46 Delta Etot 0.000107897781817
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:46 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.232074057
-T00 ERR ... 2024-2-1 4:55:46 DIIs error 0.000319005894121
-T00 ERR ... 2024-2-1 4:55:46 Delta Etot -0.00235142707851
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:46 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743119
-T00 ERR ... 2024-2-1 4:55:46 DIIs error 2.08042244073e-05
-T00 ERR ... 2024-2-1 4:55:46 Delta Etot -2.54917409848e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:46 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743122
-T00 ERR ... 2024-2-1 4:55:46 DIIs error 1.08535260726e-05
-T00 ERR ... 2024-2-1 4:55:46 Delta Etot -2.55070631283e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:46 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743126
-T00 ERR ... 2024-2-1 4:55:46 DIIs error 3.02455666652e-06
-T00 ERR ... 2024-2-1 4:55:46 Delta Etot -4.09180245242e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:46 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743126
-T00 ERR ... 2024-2-1 4:55:46 DIIs error 8.29597300923e-07
-T00 ERR ... 2024-2-1 4:55:46 Delta Etot -3.2684965845e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:46 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743126
-T00 ERR ... 2024-2-1 4:55:46 DIIs error 1.36679527732e-09
-T00 ERR ... 2024-2-1 4:55:46 Delta Etot -2.65032440439e-12
-T00 ERR ... 2024-2-1 4:55:46 Total Energy has converged to -2.6503244e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36679528e-09
-T00 ERR ... 2024-2-1 4:55:46 Final Single Point Energy -40.2320743126 Ha
-T00 ERR ... 2024-2-1 4:55:46 Final Local Exc contribution -5.1843025672 Ha
-T00 ERR ... 2024-2-1 4:55:46 Final Non Local Ex contribution -1.63926814108 Ha
+T00 ERR ... 2024-2-1 10:56:50 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.14677432
+T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.219658442692
+T00 ERR ... 2024-2-1 10:56:50 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:50 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.1826940559
+T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.128764565669
+T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.0359197359127
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:50 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.1991688244
+T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.079338018363
+T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.0164747684455
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:50 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2298305277
+T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.0296198858708
+T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.030661703319
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:50 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2297226299
+T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.0311999755746
+T00 ERR ... 2024-2-1 10:56:50 Delta Etot 0.000107897781874
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:50 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.232074057
+T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.000319005894133
+T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.00235142707851
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:50 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743119
+T00 ERR ... 2024-2-1 10:56:50 DIIs error 2.08042244112e-05
+T00 ERR ... 2024-2-1 10:56:50 Delta Etot -2.54917381426e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:50 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743122
+T00 ERR ... 2024-2-1 10:56:50 DIIs error 1.08535260649e-05
+T00 ERR ... 2024-2-1 10:56:50 Delta Etot -2.55042209574e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:50 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743126
+T00 ERR ... 2024-2-1 10:56:50 DIIs error 3.02455664433e-06
+T00 ERR ... 2024-2-1 10:56:50 Delta Etot -4.09229983234e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:50 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743126
+T00 ERR ... 2024-2-1 10:56:50 DIIs error 8.29597264813e-07
+T00 ERR ... 2024-2-1 10:56:50 Delta Etot -3.26707549902e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:50 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743126
+T00 ERR ... 2024-2-1 10:56:50 DIIs error 1.36676896304e-09
+T00 ERR ... 2024-2-1 10:56:50 Delta Etot -2.64321897703e-12
+T00 ERR ... 2024-2-1 10:56:50 Total Energy has converged to -2.64321898e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36676896e-09
+T00 ERR ... 2024-2-1 10:56:50 Final Single Point Energy -40.2320743126 Ha
+T00 ERR ... 2024-2-1 10:56:50 Final Local Exc contribution -5.1843025672 Ha
+T00 ERR ... 2024-2-1 10:56:50 Final Non Local Ex contribution -1.63926814108 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1480530314
@@ -3790,17 +3790,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0898638092
 T00 ERR ...     15      0   +1.0916778626
 T00 ERR ...     16      0   +1.7119905785
-T00 ERR ... 2024-2-1 4:55:46 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:56:50 Electric Dipole is[e*bohr]:
                  dx=0.011273463217
-                 dy=0.0290091967915
-                 dz=-0.0123141534072
+                 dy=0.0290091967914
+                 dz=-0.0123141534073
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:55:46 DFT calculation took 1.783542502 seconds.
-T00 ERR ... 2024-2-1 4:55:46 RPA level range [0:16]
-T00 ERR ... 2024-2-1 4:55:46 GW  level range [0:16]
-T00 ERR ... 2024-2-1 4:55:46 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-2-1 10:56:50 DFT calculation took 1.88457634 seconds.
+T00 ERR ... 2024-2-1 10:56:50 RPA level range [0:16]
+T00 ERR ... 2024-2-1 10:56:50 GW  level range [0:16]
+T00 ERR ... 2024-2-1 10:56:50 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:55:46 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-2-1 10:56:50 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
@@ -3815,26 +3815,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:55:46 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:46 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:55:46 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:56:50 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:50 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:50 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 ... 2024-2-1 4:55:46 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:55:46 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:55:46 Filled DFT Basis of size 17
-T00 ERR ... 2024-2-1 4:55:46 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:55:46 Filled Auxbasis of size 104
-T00 ERR ... 2024-2-1 4:55:46 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:46 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:46 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:46 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:55:46 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:55:46 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:55:46 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:56:50 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:56:50 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:56:50 Filled DFT Basis of size 17
+T00 ERR ... 2024-2-1 10:56:50 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:56:50 Filled Auxbasis of size 104
+T00 ERR ... 2024-2-1 10:56:50 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:56:50 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:56:50 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:51 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:56:51 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:56:51 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:56:51 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215441 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507
@@ -3854,8 +3854,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:46 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:55:46 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:56:51 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:56:51 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550701 DQP = -10.550886
 T00 ERR ...   Level =    1 PQP = -0.824221 DQP = -0.824634
@@ -3874,23 +3874,23 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:46 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:55:46 GW calculation took 0.129033329 seconds.
-T00 ERR ... 2024-2-1 4:55:46 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:55:46 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:46 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:46 DPR Correction
-T00 ERR ... 2024-2-1 4:55:46 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:46 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:46    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:46    1           35   1.45e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:46    2           50   8.75e-04        10.00% converged
-T00 ERR ... 2024-2-1 4:55:46    3           62   3.03e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:46 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:46-----------------------------------
-T00 ERR ... 2024-2-1 4:55:46- Davidson ran for 0.007641125secs.
-T00 ERR ... 2024-2-1 4:55:46-----------------------------------
-T00 ERR ... 2024-2-1 4:55:46 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:56:51 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:56:51 GW calculation took 0.144067195 seconds.
+T00 ERR ... 2024-2-1 10:56:51 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:56:51 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:56:51 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:56:51 DPR Correction
+T00 ERR ... 2024-2-1 10:56:51 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:56:51 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:56:51    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:56:51    1           35          1.45e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:56:51    2           50          8.75e-04        10.00% converged
+T00 ERR ... 2024-2-1 10:56:51    3           62          3.03e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:56:51 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:56:51-----------------------------------
+T00 ERR ... 2024-2-1 10:56:51- Davidson ran for 0.007748558secs.
+T00 ERR ... 2024-2-1 10:56:51-----------------------------------
+T00 ERR ... 2024-2-1 10:56:51 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.619603174146 eV  lamdba = +106.72 nm &lt;FT&gt; = +22.8814 &lt;K_d&gt; = -11.2618
 T00 ERR ...
@@ -3900,9 +3900,9 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    4 Omega = +11.865605923801 eV  lamdba = +104.50 nm &lt;FT&gt; = +22.4625 &lt;K_d&gt; = -10.5969
 T00 ERR ...
-T00 ERR ...   T =    5 Omega = +13.686164683382 eV  lamdba = +90.60 nm &lt;FT&gt; = +22.2624 &lt;K_d&gt; = -8.5762
+T00 ERR ...   T =    5 Omega = +13.686164683381 eV  lamdba = +90.60 nm &lt;FT&gt; = +22.2624 &lt;K_d&gt; = -8.5762
 T00 ERR ...
-T00 ERR ...   T =    6 Omega = +13.776237527110 eV  lamdba = +90.01 nm &lt;FT&gt; = +22.3089 &lt;K_d&gt; = -8.5327
+T00 ERR ...   T =    6 Omega = +13.776237527109 eV  lamdba = +90.01 nm &lt;FT&gt; = +22.3089 &lt;K_d&gt; = -8.5327
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.920043439218 eV  lamdba = +89.08 nm &lt;FT&gt; = +22.3804 &lt;K_d&gt; = -8.4604
 T00 ERR ...
@@ -3914,27 +3914,27 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   T =   10 Omega = +14.358765186901 eV  lamdba = +86.36 nm &lt;FT&gt; = +22.8525 &lt;K_d&gt; = -8.4937
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 59.5%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:46 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:55:46 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:46 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:46 DPR Correction
-T00 ERR ... 2024-2-1 4:55:46 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:46 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:46    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:46    1           35   1.29e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:46    2           50   9.29e-04        40.00% converged
-T00 ERR ... 2024-2-1 4:55:46    3           61   3.27e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:46 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:46-----------------------------------
-T00 ERR ... 2024-2-1 4:55:46- Davidson ran for 0.011238007secs.
-T00 ERR ... 2024-2-1 4:55:46-----------------------------------
-T00 ERR ... 2024-2-1 4:55:46 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:56:51 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:56:51 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:56:51 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:56:51 DPR Correction
+T00 ERR ... 2024-2-1 10:56:51 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:56:51 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:56:51    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:56:51    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:56:51    2           50          9.29e-04        40.00% converged
+T00 ERR ... 2024-2-1 10:56:51    3           61          3.27e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:56:51 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:56:51-----------------------------------
+T00 ERR ... 2024-2-1 10:56:51- Davidson ran for 0.008273576secs.
+T00 ERR ... 2024-2-1 10:56:51-----------------------------------
+T00 ERR ... 2024-2-1 10:56:51 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.853532391813 eV  lamdba = +89.51 nm &lt;FT&gt; = +21.2270 &lt;K_x&gt; = +1.0021 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+0    : 99.0%
 T00 ERR ...
-T00 ERR ...   S =    2 Omega = +13.911334530855 eV  lamdba = +89.14 nm &lt;FT&gt; = +21.2962 &lt;K_x&gt; = +1.0487 &lt;K_d&gt; = -8.4336
+T00 ERR ...   S =    2 Omega = +13.911334530854 eV  lamdba = +89.14 nm &lt;FT&gt; = +21.2962 &lt;K_x&gt; = +1.0487 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 97.6%
 T00 ERR ...
@@ -3946,7 +3946,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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   -&gt; LUMO+1    : 72.1%
 T00 ERR ...
-T00 ERR ...   S =    5 Omega = +14.603053905139 eV  lamdba = +84.91 nm &lt;FT&gt; = +22.7986 &lt;K_x&gt; = +0.2993 &lt;K_d&gt; = -8.4949
+T00 ERR ...   S =    5 Omega = +14.603053905138 eV  lamdba = +84.91 nm &lt;FT&gt; = +22.7986 &lt;K_x&gt; = +0.2993 &lt;K_d&gt; = -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   -&gt; LUMO+1    : 56.7%
 T00 ERR ...
@@ -3954,7 +3954,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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   -&gt; LUMO+2    : 55.6%
 T00 ERR ...
-T00 ERR ...   S =    7 Omega = +14.982533297411 eV  lamdba = +82.76 nm &lt;FT&gt; = +22.8486 &lt;K_x&gt; = +0.7042 &lt;K_d&gt; = -8.5702
+T00 ERR ...   S =    7 Omega = +14.982533297410 eV  lamdba = +82.76 nm &lt;FT&gt; = +22.8486 &lt;K_x&gt; = +0.7042 &lt;K_d&gt; = -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 &lt;FT&gt; = +22.8816 &lt;K_x&gt; = +0.6835 &lt;K_d&gt; = -8.5641
@@ -3965,45 +3965,45 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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   -&gt; LUMO+1    : 58.4%
 T00 ERR ...
-T00 ERR ...   S =   10 Omega = +16.029823152366 eV  lamdba = +77.36 nm &lt;FT&gt; = +23.2244 &lt;K_x&gt; = +2.2960 &lt;K_d&gt; = -9.4906
+T00 ERR ...   S =   10 Omega = +16.029823152365 eV  lamdba = +77.36 nm &lt;FT&gt; = +23.2244 &lt;K_x&gt; = +2.2960 &lt;K_d&gt; = -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 ... 2024-2-1 4:55:46 BSE calculation took 0.021457239 seconds.
-T00 ERR ... 2024-2-1 4:55:46 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:56:51 BSE calculation took 0.018538828 seconds.
+T00 ERR ... 2024-2-1 10:56:51 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:55:46 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:55:46 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:56:51 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:55:47 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:55:47 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:47 CG: #iterations: 6, estimated error: 2.17453665036e-05
+T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:51 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:56:51 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 ... 2024-2-1 4:55:47 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:55:47 Writing checkpoint to checkpoint_iter_2.hdf5
+T00 ERR ... 2024-2-1 10:56:51 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:56:51 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 ... 2024-2-1 4:55:47 Region:polarregion 1 is not converged deltaE=0.0004121748193
-T00 ERR ... 2024-2-1 4:55:47 --Total Energy all regions -39.72152455
-T00 ERR ... 2024-2-1 4:55:47 --Inter Region SCF Iteration 3 of 50
-T00 ERR ... 2024-2-1 4:55:47 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:55:47 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:55:47 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:51 Region:polarregion 1 is not converged deltaE=0.0004121748193
+T00 ERR ... 2024-2-1 10:56:51 --Total Energy all regions -39.72152455
+T00 ERR ... 2024-2-1 10:56:51 --Inter Region SCF Iteration 3 of 50
+T00 ERR ... 2024-2-1 10:56:51 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:55:47 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:47 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:51 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:51 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-2-1 4:55:47 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:55:47 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:55:47 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:55:47 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:55:47 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:55:47 Convergence Options:
+T00 ERR ... 2024-2-1 10:56:51 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:56:51 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:56:51 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:56:51 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:56:51 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:56:51 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -4013,10 +4013,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:55:47 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:55:47 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:55:47 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:55:47 1350 External sites
+T00 ERR ... 2024-2-1 10:56:51 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:56:51 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:56:51 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:56:51 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0076 -0.0006 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0078 +0.0004 +0.0004
@@ -4070,74 +4070,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:47 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:55:47 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:55:47 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:55:47 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:47 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:55:47 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:55:47 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:55:48 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:56:51 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:56:51 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:56:51 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:56:51 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:51 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:56:51 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:56:52 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:56:52 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:48 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.1461104361
-T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.219657090107
-T00 ERR ... 2024-2-1 4:55:48 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:48 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.1820291538
-T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.128764191557
-T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.0359187177227
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:48 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.1985034856
-T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.0793380177009
-T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.016474331752
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:48 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2291644176
-T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.0296232169398
-T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.0306609320061
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:48 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2290565164
-T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.0312032228138
-T00 ERR ... 2024-2-1 4:55:48 Delta Etot 0.000107901128757
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:48 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314078768
-T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.000319032567245
-T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.00235136040769
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:48 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081318
-T00 ERR ... 2024-2-1 4:55:48 DIIs error 2.06134472018e-05
-T00 ERR ... 2024-2-1 4:55:48 Delta Etot -2.5496924394e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:48 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081321
-T00 ERR ... 2024-2-1 4:55:48 DIIs error 1.08375740438e-05
-T00 ERR ... 2024-2-1 4:55:48 Delta Etot -2.48547848969e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:48 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081325
-T00 ERR ... 2024-2-1 4:55:48 DIIs error 3.25965790127e-06
-T00 ERR ... 2024-2-1 4:55:48 Delta Etot -3.9883474301e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:48 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081325
-T00 ERR ... 2024-2-1 4:55:48 DIIs error 8.88688272319e-07
-T00 ERR ... 2024-2-1 4:55:48 Delta Etot -3.90727450394e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:48 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081325
-T00 ERR ... 2024-2-1 4:55:48 DIIs error 1.37598343722e-09
-T00 ERR ... 2024-2-1 4:55:48 Delta Etot -2.8492763704e-12
-T00 ERR ... 2024-2-1 4:55:48 Total Energy has converged to -2.84927637e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37598344e-09
-T00 ERR ... 2024-2-1 4:55:48 Final Single Point Energy -40.2314081325 Ha
-T00 ERR ... 2024-2-1 4:55:48 Final Local Exc contribution -5.18429843973 Ha
-T00 ERR ... 2024-2-1 4:55:48 Final Non Local Ex contribution -1.63926687355 Ha
+T00 ERR ... 2024-2-1 10:56:52 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.1461104361
+T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.219657090107
+T00 ERR ... 2024-2-1 10:56:52 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:52 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.1820291538
+T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.128764191557
+T00 ERR ... 2024-2-1 10:56:52 Delta Etot -0.0359187177227
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:52 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.1985034856
+T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.0793380177009
+T00 ERR ... 2024-2-1 10:56:52 Delta Etot -0.0164743317519
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:52 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.2291644176
+T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.0296232169398
+T00 ERR ... 2024-2-1 10:56:52 Delta Etot -0.0306609320061
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:52 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.2290565164
+T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.0312032228138
+T00 ERR ... 2024-2-1 10:56:52 Delta Etot 0.000107901128729
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:52 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314078768
+T00 ERR ... 2024-2-1 10:56:53 DIIs error 0.000319032567273
+T00 ERR ... 2024-2-1 10:56:53 Delta Etot -0.00235136040764
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:53 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081318
+T00 ERR ... 2024-2-1 10:56:53 DIIs error 2.06134472288e-05
+T00 ERR ... 2024-2-1 10:56:53 Delta Etot -2.54969222624e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:53 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081321
+T00 ERR ... 2024-2-1 10:56:53 DIIs error 1.08375740893e-05
+T00 ERR ... 2024-2-1 10:56:53 Delta Etot -2.48633114097e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:53 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081325
+T00 ERR ... 2024-2-1 10:56:53 DIIs error 3.25965797118e-06
+T00 ERR ... 2024-2-1 10:56:53 Delta Etot -3.98763688736e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:53 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081325
+T00 ERR ... 2024-2-1 10:56:53 DIIs error 8.88688292245e-07
+T00 ERR ... 2024-2-1 10:56:53 Delta Etot -3.90940613215e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:53 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081325
+T00 ERR ... 2024-2-1 10:56:53 DIIs error 1.37598139638e-09
+T00 ERR ... 2024-2-1 10:56:53 Delta Etot -2.87769807983e-12
+T00 ERR ... 2024-2-1 10:56:53 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3759814e-09
+T00 ERR ... 2024-2-1 10:56:53 Final Single Point Energy -40.2314081325 Ha
+T00 ERR ... 2024-2-1 10:56:53 Final Local Exc contribution -5.18429843973 Ha
+T00 ERR ... 2024-2-1 10:56:53 Final Non Local Ex contribution -1.63926687355 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479923570
@@ -4157,17 +4157,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0901107966
 T00 ERR ...     15      0   +1.0920241228
 T00 ERR ...     16      0   +1.7120593565
-T00 ERR ... 2024-2-1 4:55:48 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:56:53 Electric Dipole is[e*bohr]:
                  dx=0.0150025182632
                  dy=0.0336860379671
                  dz=-0.0134526153688
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:55:48 DFT calculation took 1.783882142 seconds.
-T00 ERR ... 2024-2-1 4:55:48 RPA level range [0:16]
-T00 ERR ... 2024-2-1 4:55:48 GW  level range [0:16]
-T00 ERR ... 2024-2-1 4:55:48 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-2-1 10:56:53 DFT calculation took 1.889823204 seconds.
+T00 ERR ... 2024-2-1 10:56:53 RPA level range [0:16]
+T00 ERR ... 2024-2-1 10:56:53 GW  level range [0:16]
+T00 ERR ... 2024-2-1 10:56:53 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:55:48 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-2-1 10:56:53 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -4182,26 +4182,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:55:48 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:48 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:55:48 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:56:53 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:53 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:53 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2024-2-1 4:55:48 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:55:48 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:55:48 Filled DFT Basis of size 17
-T00 ERR ... 2024-2-1 4:55:48 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:55:48 Filled Auxbasis of size 104
-T00 ERR ... 2024-2-1 4:55:48 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:48 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:49 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:55:49 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:55:49 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:55:49 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:56:53 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:56:53 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:56:53 Filled DFT Basis of size 17
+T00 ERR ... 2024-2-1 10:56:53 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:56:53 Filled Auxbasis of size 104
+T00 ERR ... 2024-2-1 10:56:53 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:56:53 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:56:53 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:53 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:56:53 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:56:53 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:56:53 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215481 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -4221,8 +4221,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:49 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:55:49 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:56:53 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:56:53 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550643 DQP = -10.550828
 T00 ERR ...   Level =    1 PQP = -0.824156 DQP = -0.824587
@@ -4241,63 +4241,63 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:49 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:55:49 GW calculation took 0.134479207 seconds.
-T00 ERR ... 2024-2-1 4:55:49 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:55:49 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:49 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:49 DPR Correction
-T00 ERR ... 2024-2-1 4:55:49 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:49 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:49    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:49    1           35   1.43e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:49    2           50   8.71e-04        10.00% converged
-T00 ERR ... 2024-2-1 4:55:49    3           62   2.86e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:49 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:49-----------------------------------
-T00 ERR ... 2024-2-1 4:55:49- Davidson ran for 0.007488587secs.
-T00 ERR ... 2024-2-1 4:55:49-----------------------------------
-T00 ERR ... 2024-2-1 4:55:49 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:56:53 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:56:53 GW calculation took 0.139022052 seconds.
+T00 ERR ... 2024-2-1 10:56:53 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:56:53 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:56:53 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:56:53 DPR Correction
+T00 ERR ... 2024-2-1 10:56:53 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:56:53 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:56:53    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:56:53    1           35          1.43e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:56:53    2           50          8.71e-04        10.00% converged
+T00 ERR ... 2024-2-1 10:56:53    3           62          2.86e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:56:53 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:56:53-----------------------------------
+T00 ERR ... 2024-2-1 10:56:53- Davidson ran for 0.007554583secs.
+T00 ERR ... 2024-2-1 10:56:53-----------------------------------
+T00 ERR ... 2024-2-1 10:56:53 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.603127102382 eV  lamdba = +106.87 nm &lt;FT&gt; = +22.8275 &lt;K_d&gt; = -11.2244
 T00 ERR ...
-T00 ERR ...   T =    2 Omega = +11.766167613176 eV  lamdba = +105.39 nm &lt;FT&gt; = +22.9570 &lt;K_d&gt; = -11.1909
+T00 ERR ...   T =    2 Omega = +11.766167613177 eV  lamdba = +105.39 nm &lt;FT&gt; = +22.9570 &lt;K_d&gt; = -11.1909
 T00 ERR ...
-T00 ERR ...   T =    3 Omega = +11.816411199883 eV  lamdba = +104.94 nm &lt;FT&gt; = +22.4167 &lt;K_d&gt; = -10.6003
+T00 ERR ...   T =    3 Omega = +11.816411199884 eV  lamdba = +104.94 nm &lt;FT&gt; = +22.4167 &lt;K_d&gt; = -10.6003
 T00 ERR ...
 T00 ERR ...   T =    4 Omega = +11.874668606378 eV  lamdba = +104.42 nm &lt;FT&gt; = +22.4735 &lt;K_d&gt; = -10.5988
 T00 ERR ...
-T00 ERR ...   T =    5 Omega = +13.667861989886 eV  lamdba = +90.72 nm &lt;FT&gt; = +22.2529 &lt;K_d&gt; = -8.5851
+T00 ERR ...   T =    5 Omega = +13.667861989887 eV  lamdba = +90.72 nm &lt;FT&gt; = +22.2529 &lt;K_d&gt; = -8.5851
 T00 ERR ...
 T00 ERR ...   T =    6 Omega = +13.763161924050 eV  lamdba = +90.10 nm &lt;FT&gt; = +22.3021 &lt;K_d&gt; = -8.5389
 T00 ERR ...
-T00 ERR ...   T =    7 Omega = +13.932456841192 eV  lamdba = +89.00 nm &lt;FT&gt; = +22.3883 &lt;K_d&gt; = -8.4558
+T00 ERR ...   T =    7 Omega = +13.932456841193 eV  lamdba = +89.00 nm &lt;FT&gt; = +22.3883 &lt;K_d&gt; = -8.4558
 T00 ERR ...
 T00 ERR ...   T =    8 Omega = +14.135966276687 eV  lamdba = +87.72 nm &lt;FT&gt; = +22.7404 &lt;K_d&gt; = -8.6044
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.1%
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.222665296472 eV  lamdba = +87.18 nm &lt;FT&gt; = +22.8412 &lt;K_d&gt; = -8.6185
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +14.366470176068 eV  lamdba = +86.31 nm &lt;FT&gt; = +22.8589 &lt;K_d&gt; = -8.4924
+T00 ERR ...   T =   10 Omega = +14.366470176069 eV  lamdba = +86.31 nm &lt;FT&gt; = +22.8589 &lt;K_d&gt; = -8.4924
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 61.4%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:49 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:55:49 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:49 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:49 DPR Correction
-T00 ERR ... 2024-2-1 4:55:49 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:49 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:49    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:49    1           35   1.29e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:49    2           50   9.31e-04        40.00% converged
-T00 ERR ... 2024-2-1 4:55:49    3           61   3.33e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:49 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:49-----------------------------------
-T00 ERR ... 2024-2-1 4:55:49- Davidson ran for 0.008393591secs.
-T00 ERR ... 2024-2-1 4:55:49-----------------------------------
-T00 ERR ... 2024-2-1 4:55:49 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:56:53 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:56:53 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:56:53 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:56:53 DPR Correction
+T00 ERR ... 2024-2-1 10:56:53 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:56:53 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:56:53    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:56:53    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:56:53    2           50          9.31e-04        40.00% converged
+T00 ERR ... 2024-2-1 10:56:53    3           61          3.33e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:56:53 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:56:53-----------------------------------
+T00 ERR ... 2024-2-1 10:56:53- Davidson ran for 0.008444547secs.
+T00 ERR ... 2024-2-1 10:56:53-----------------------------------
+T00 ERR ... 2024-2-1 10:56:53 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
-T00 ERR ...   S =    1 Omega = +13.844365793551 eV  lamdba = +89.57 nm &lt;FT&gt; = +21.2221 &lt;K_x&gt; = +0.9871 &lt;K_d&gt; = -8.3648
+T00 ERR ...   S =    1 Omega = +13.844365793552 eV  lamdba = +89.57 nm &lt;FT&gt; = +21.2221 &lt;K_x&gt; = +0.9871 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 98.8%
 T00 ERR ...
@@ -4305,72 +4305,72 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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   -&gt; LUMO+0    : 97.1%
 T00 ERR ...
-T00 ERR ...   S =    3 Omega = +13.962496962031 eV  lamdba = +88.81 nm &lt;FT&gt; = +21.3521 &lt;K_x&gt; = +1.1752 &lt;K_d&gt; = -8.5648
+T00 ERR ...   S =    3 Omega = +13.962496962032 eV  lamdba = +88.81 nm &lt;FT&gt; = +21.3521 &lt;K_x&gt; = +1.1752 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
-T00 ERR ...   S =    4 Omega = +14.556199454884 eV  lamdba = +85.19 nm &lt;FT&gt; = +22.7280 &lt;K_x&gt; = +0.3296 &lt;K_d&gt; = -8.5013
+T00 ERR ...   S =    4 Omega = +14.556199454885 eV  lamdba = +85.19 nm &lt;FT&gt; = +22.7280 &lt;K_x&gt; = +0.3296 &lt;K_d&gt; = -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   -&gt; LUMO+1    : 75.2%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601670280806 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7896 &lt;K_x&gt; = +0.3120 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+1    : 58.5%
 T00 ERR ...
-T00 ERR ...   S =    6 Omega = +14.633252657788 eV  lamdba = +84.74 nm &lt;FT&gt; = +22.8438 &lt;K_x&gt; = +0.2777 &lt;K_d&gt; = -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 ...   S =    6 Omega = +14.633252657789 eV  lamdba = +84.74 nm &lt;FT&gt; = +22.8438 &lt;K_x&gt; = +0.2777 &lt;K_d&gt; = -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   -&gt; LUMO+2    : 56.2%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.987794406127 eV  lamdba = +82.73 nm &lt;FT&gt; = +22.8521 &lt;K_x&gt; = +0.7062 &lt;K_d&gt; = -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 ...            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 = +15.009516911839 eV  lamdba = +82.61 nm &lt;FT&gt; = +22.8976 &lt;K_x&gt; = +0.6730 &lt;K_d&gt; = -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   -&gt; LUMO+3    : 66.9%
 T00 ERR ...
-T00 ERR ...   S =    9 Omega = +16.000038454809 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1718 &lt;K_x&gt; = +2.1983 &lt;K_d&gt; = -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 ...   S =    9 Omega = +16.000038454810 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1718 &lt;K_x&gt; = +2.1983 &lt;K_d&gt; = -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   -&gt; LUMO+1    : 59.0%
 T00 ERR ...
 T00 ERR ...   S =   10 Omega = +16.031040524095 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2236 &lt;K_x&gt; = +2.2792 &lt;K_d&gt; = -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 ...            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 ... 2024-2-1 4:55:49 BSE calculation took 0.018356844 seconds.
-T00 ERR ... 2024-2-1 4:55:49 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:56:53 BSE calculation took 0.018494265 seconds.
+T00 ERR ... 2024-2-1 10:56:53 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:55:49 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:56:53 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:56:53 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:55:49 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:49 CG: #iterations: 5, estimated error: 3.94306387928e-05
+T00 ERR ... 2024-2-1 10:56:54 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:54 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:56:54 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 ... 2024-2-1 4:55:49 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:55:49 Writing checkpoint to checkpoint_iter_3.hdf5
+T00 ERR ... 2024-2-1 10:56:54 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:56:54 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 ... 2024-2-1 4:55:49 Region:polarregion 1 is not converged deltaE=0.000159912238
-T00 ERR ... 2024-2-1 4:55:49 --Total Energy all regions -39.72103533
-T00 ERR ... 2024-2-1 4:55:49 --Inter Region SCF Iteration 4 of 50
-T00 ERR ... 2024-2-1 4:55:49 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:54 Region:polarregion 1 is not converged deltaE=0.000159912238
+T00 ERR ... 2024-2-1 10:56:54 --Total Energy all regions -39.72103533
+T00 ERR ... 2024-2-1 10:56:54 --Inter Region SCF Iteration 4 of 50
+T00 ERR ... 2024-2-1 10:56:54 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:56:54 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:56:54 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:55:49 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:49 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:54 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:54 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 ... 2024-2-1 4:55:49 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:55:49 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:55:49 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:55:49 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:55:49 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:55:49 Convergence Options:
+T00 ERR ... 2024-2-1 10:56:54 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:56:54 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:56:54 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:56:54 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:56:54 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:56:54 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -4380,10 +4380,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:55:49 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:55:49 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:55:49 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:55:49 1350 External sites
+T00 ERR ... 2024-2-1 10:56:54 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:56:54 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:56:54 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:56:54 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0084 +0.0002 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0087 +0.0017 +0.0002
@@ -4437,74 +4437,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:49 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:55:49 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:55:49 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:55:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:49 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:55:49 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:55:50 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:55:50 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:56:54 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:56:54 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:56:54 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:56:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:54 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:56:54 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:56:54 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:56:55 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:50 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.1458598207
-T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.219656742681
-T00 ERR ... 2024-2-1 4:55:50 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:50 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.18177831
-T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.128764129509
-T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.0359184893321
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:50 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.1982525566
-T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.0793380371981
-T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.0164742465678
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:50 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.2289133259
-T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.0296216588801
-T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.0306607692472
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:50 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.2288054327
-T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.0312016728405
-T00 ERR ... 2024-2-1 4:55:50 Delta Etot 0.000107893193899
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:50 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.2311567742
-T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.000318998771133
-T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.00235134156119
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:50 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570292
-T00 ERR ... 2024-2-1 4:55:51 DIIs error 2.05176369581e-05
-T00 ERR ... 2024-2-1 4:55:51 Delta Etot -2.54942150946e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:51 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570294
-T00 ERR ... 2024-2-1 4:55:51 DIIs error 1.08288602382e-05
-T00 ERR ... 2024-2-1 4:55:51 Delta Etot -2.45712783453e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:51 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570298
-T00 ERR ... 2024-2-1 4:55:51 DIIs error 3.38123572439e-06
-T00 ERR ... 2024-2-1 4:55:51 Delta Etot -3.93569621338e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:51 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570298
-T00 ERR ... 2024-2-1 4:55:51 DIIs error 9.015587982e-07
-T00 ERR ... 2024-2-1 4:55:51 Delta Etot -4.23199253419e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:51 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570298
-T00 ERR ... 2024-2-1 4:55:51 DIIs error 1.37149051907e-09
-T00 ERR ... 2024-2-1 4:55:51 Delta Etot -2.9487523534e-12
-T00 ERR ... 2024-2-1 4:55:51 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37149052e-09
-T00 ERR ... 2024-2-1 4:55:51 Final Single Point Energy -40.2311570298 Ha
-T00 ERR ... 2024-2-1 4:55:51 Final Local Exc contribution -5.1842972773 Ha
-T00 ERR ... 2024-2-1 4:55:51 Final Non Local Ex contribution -1.63926650414 Ha
+T00 ERR ... 2024-2-1 10:56:55 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.1458598207
+T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.219656742681
+T00 ERR ... 2024-2-1 10:56:55 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:55 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.18177831
+T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.128764129509
+T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0359184893321
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:55 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.1982525566
+T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.0793380371981
+T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0164742465678
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:55 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2289133259
+T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.0296216588801
+T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0306607692472
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:55 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2288054327
+T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.0312016728405
+T00 ERR ... 2024-2-1 10:56:55 Delta Etot 0.000107893193906
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:55 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311567742
+T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.000318998771172
+T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0023513415612
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:55 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570292
+T00 ERR ... 2024-2-1 10:56:55 DIIs error 2.05176369504e-05
+T00 ERR ... 2024-2-1 10:56:55 Delta Etot -2.54942094102e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:55 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570294
+T00 ERR ... 2024-2-1 10:56:55 DIIs error 1.08288602213e-05
+T00 ERR ... 2024-2-1 10:56:55 Delta Etot -2.45734099735e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:55 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570298
+T00 ERR ... 2024-2-1 10:56:55 DIIs error 3.38123570729e-06
+T00 ERR ... 2024-2-1 10:56:55 Delta Etot -3.93598043047e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:55 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570298
+T00 ERR ... 2024-2-1 10:56:55 DIIs error 9.01558783391e-07
+T00 ERR ... 2024-2-1 10:56:55 Delta Etot -4.23341361966e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:55 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:56:56 Total Energy -40.2311570298
+T00 ERR ... 2024-2-1 10:56:56 DIIs error 1.37150487947e-09
+T00 ERR ... 2024-2-1 10:56:56 Delta Etot -2.91322521662e-12
+T00 ERR ... 2024-2-1 10:56:56 Total Energy has converged to -2.91322522e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37150488e-09
+T00 ERR ... 2024-2-1 10:56:56 Final Single Point Energy -40.2311570298 Ha
+T00 ERR ... 2024-2-1 10:56:56 Final Local Exc contribution -5.1842972773 Ha
+T00 ERR ... 2024-2-1 10:56:56 Final Non Local Ex contribution -1.63926650414 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479683078
@@ -4524,17 +4524,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0902661920
 T00 ERR ...     15      0   +1.0920981492
 T00 ERR ...     16      0   +1.7120862101
-T00 ERR ... 2024-2-1 4:55:51 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:56:56 Electric Dipole is[e*bohr]:
                  dx=0.0171961071928
-                 dy=0.03485178662
+                 dy=0.0348517866199
                  dz=-0.0139232613618
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:55:51 DFT calculation took 1.802320785 seconds.
-T00 ERR ... 2024-2-1 4:55:51 RPA level range [0:16]
-T00 ERR ... 2024-2-1 4:55:51 GW  level range [0:16]
-T00 ERR ... 2024-2-1 4:55:51 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-2-1 10:56:56 DFT calculation took 1.897710287 seconds.
+T00 ERR ... 2024-2-1 10:56:56 RPA level range [0:16]
+T00 ERR ... 2024-2-1 10:56:56 GW  level range [0:16]
+T00 ERR ... 2024-2-1 10:56:56 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:55:51 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-2-1 10:56:56 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
@@ -4549,26 +4549,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:55:51 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:51 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:55:51 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:56:56 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:56 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:56 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 ... 2024-2-1 4:55:51 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:55:51 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:55:51 Filled DFT Basis of size 17
-T00 ERR ... 2024-2-1 4:55:51 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:55:51 Filled Auxbasis of size 104
-T00 ERR ... 2024-2-1 4:55:51 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:51 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:51 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:55:51 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:55:51 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:55:51 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:56:56 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:56:56 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:56:56 Filled DFT Basis of size 17
+T00 ERR ... 2024-2-1 10:56:56 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:56:56 Filled Auxbasis of size 104
+T00 ERR ... 2024-2-1 10:56:56 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:56:56 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:56:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:56 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:56:56 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:56:56 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:56:56 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
@@ -4588,8 +4588,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:51 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:55:51 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:56:56 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:56:56 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
@@ -4608,29 +4608,29 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:51 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:55:51 GW calculation took 0.132135084 seconds.
-T00 ERR ... 2024-2-1 4:55:51 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:55:51 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:51 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:51 DPR Correction
-T00 ERR ... 2024-2-1 4:55:51 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:51 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:51    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:51    1           35   1.42e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:51    2           50   8.66e-04        10.00% converged
-T00 ERR ... 2024-2-1 4:55:51    3           62   2.83e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:51 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:51-----------------------------------
-T00 ERR ... 2024-2-1 4:55:51- Davidson ran for 0.0075437secs.
-T00 ERR ... 2024-2-1 4:55:51-----------------------------------
-T00 ERR ... 2024-2-1 4:55:51 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:56:56 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:56:56 GW calculation took 0.139436071 seconds.
+T00 ERR ... 2024-2-1 10:56:56 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:56:56 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:56:56 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:56:56 DPR Correction
+T00 ERR ... 2024-2-1 10:56:56 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:56:56 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:56:56    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:56:56    1           35          1.42e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:56:56    2           50          8.66e-04        10.00% converged
+T00 ERR ... 2024-2-1 10:56:56    3           62          2.83e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:56:56 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:56:56-----------------------------------
+T00 ERR ... 2024-2-1 10:56:56- Davidson ran for 0.007657386secs.
+T00 ERR ... 2024-2-1 10:56:56-----------------------------------
+T00 ERR ... 2024-2-1 10:56:56 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.596180714271 eV  lamdba = +106.93 nm &lt;FT&gt; = +22.8066 &lt;K_d&gt; = -11.2105
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.766968309094 eV  lamdba = +105.38 nm &lt;FT&gt; = +22.9498 &lt;K_d&gt; = -11.1829
 T00 ERR ...
-T00 ERR ...   T =    3 Omega = +11.821827371795 eV  lamdba = +104.89 nm &lt;FT&gt; = +22.4523 &lt;K_d&gt; = -10.6305
+T00 ERR ...   T =    3 Omega = +11.821827371796 eV  lamdba = +104.89 nm &lt;FT&gt; = +22.4523 &lt;K_d&gt; = -10.6305
 T00 ERR ...
 T00 ERR ...   T =    4 Omega = +11.875782489345 eV  lamdba = +104.41 nm &lt;FT&gt; = +22.4654 &lt;K_d&gt; = -10.5896
 T00 ERR ...
@@ -4648,32 +4648,32 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   T =   10 Omega = +14.370760772512 eV  lamdba = +86.29 nm &lt;FT&gt; = +22.8625 &lt;K_d&gt; = -8.4918
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 59.8%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:51 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:55:51 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:51 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:51 DPR Correction
-T00 ERR ... 2024-2-1 4:55:51 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:51 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:51    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:51    1           35   1.29e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:51    2           50   9.32e-04        40.00% converged
-T00 ERR ... 2024-2-1 4:55:51    3           61   3.36e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:51 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:51-----------------------------------
-T00 ERR ... 2024-2-1 4:55:51- Davidson ran for 0.008260383secs.
-T00 ERR ... 2024-2-1 4:55:51-----------------------------------
-T00 ERR ... 2024-2-1 4:55:51 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:56:56 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:56:56 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:56:56 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:56:56 DPR Correction
+T00 ERR ... 2024-2-1 10:56:56 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:56:56 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:56:56    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:56:56    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:56:56    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-2-1 10:56:56    3           61          3.36e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:56:56 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:56:56-----------------------------------
+T00 ERR ... 2024-2-1 10:56:56- Davidson ran for 0.008269144secs.
+T00 ERR ... 2024-2-1 10:56:56-----------------------------------
+T00 ERR ... 2024-2-1 10:56:56 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.841018751955 eV  lamdba = +89.59 nm &lt;FT&gt; = +21.2211 &lt;K_x&gt; = +0.9816 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
-T00 ERR ...   S =    2 Omega = +13.902573923801 eV  lamdba = +89.19 nm &lt;FT&gt; = +21.2948 &lt;K_x&gt; = +1.0336 &lt;K_d&gt; = -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 ...   S =    2 Omega = +13.902573923802 eV  lamdba = +89.19 nm &lt;FT&gt; = +21.2948 &lt;K_x&gt; = +1.0336 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.964478239547 eV  lamdba = +88.80 nm &lt;FT&gt; = +21.3551 &lt;K_x&gt; = +1.1809 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.553151723761 eV  lamdba = +85.20 nm &lt;FT&gt; = +22.7212 &lt;K_x&gt; = +0.3347 &lt;K_d&gt; = -8.5027
@@ -4681,11 +4681,11 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 76.2%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601354343641 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7856 &lt;K_x&gt; = +0.3181 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+1    : 59.6%
 T00 ERR ...
 T00 ERR ...   S =    6 Omega = +14.635546274387 eV  lamdba = +84.73 nm &lt;FT&gt; = +22.8459 &lt;K_x&gt; = +0.2781 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+2    : 56.0%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.989501459370 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8533 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -8.5704
@@ -4702,42 +4702,42 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =   10 Omega = +16.031470675674 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2242 &lt;K_x&gt; = +2.2784 &lt;K_d&gt; = -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 ... 2024-2-1 4:55:51 BSE calculation took 0.018354599 seconds.
-T00 ERR ... 2024-2-1 4:55:51 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:56:56 BSE calculation took 0.018511886 seconds.
+T00 ERR ... 2024-2-1 10:56:56 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:55:51 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:56:56 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:55:51 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:51 CG: #iterations: 5, estimated error: 1.82320981151e-05
+T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:56 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:56:56 CG: #iterations: 5, estimated error: 1.82320981154e-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 ... 2024-2-1 4:55:51 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:55:51 Writing checkpoint to checkpoint_iter_4.hdf5
+T00 ERR ... 2024-2-1 10:56:56 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:56:56 Writing checkpoint to checkpoint_iter_4.hdf5
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256
-T00 ERR ... 2024-2-1 4:55:51 Region:polarregion 1 is not converged deltaE=6.721389319e-05
-T00 ERR ... 2024-2-1 4:55:51 --Total Energy all regions -39.72084001
-T00 ERR ... 2024-2-1 4:55:51 --Inter Region SCF Iteration 5 of 50
-T00 ERR ... 2024-2-1 4:55:51 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:56 Region:polarregion 1 is not converged deltaE=6.72138932e-05
+T00 ERR ... 2024-2-1 10:56:56 --Total Energy all regions -39.72084001
+T00 ERR ... 2024-2-1 10:56:56 --Inter Region SCF Iteration 5 of 50
+T00 ERR ... 2024-2-1 10:56:56 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:55:51 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:51 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:56 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:56 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-2-1 4:55:51 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:55:51 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:55:51 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:55:51 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:55:51 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:55:51 Convergence Options:
+T00 ERR ... 2024-2-1 10:56:56 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:56:56 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:56:56 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:56:56 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:56:56 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:56:56 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -4747,10 +4747,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:55:51 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:55:51 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:55:51 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:55:51 1350 External sites
+T00 ERR ... 2024-2-1 10:56:56 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:56:56 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:56:56 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:56:56 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0087 +0.0007 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0091 +0.0023 +0.0000
@@ -4804,74 +4804,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:52 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:55:52 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:55:52 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:55:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:52 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:55:52 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:55:52 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:55:52 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:56:56 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:56:56 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:56:56 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:56:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:56 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:56:56 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:56:57 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:56:57 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:52 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:55:52 Total Energy -40.1457508062
-T00 ERR ... 2024-2-1 4:55:52 DIIs error 0.219656634866
-T00 ERR ... 2024-2-1 4:55:52 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:52 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.1816692356
-T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.128764122054
-T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.0359184293979
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:53 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.1981434648
-T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.0793380500478
-T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.016474229221
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:53 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2288041953
-T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.0296202360613
-T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.0306607304651
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:53 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2286963076
-T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.0312002643586
-T00 ERR ... 2024-2-1 4:55:53 Delta Etot 0.000107887675938
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:53 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310476427
-T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.000318973655858
-T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.00235133507844
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:53 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478976
-T00 ERR ... 2024-2-1 4:55:53 DIIs error 2.04716167367e-05
-T00 ERR ... 2024-2-1 4:55:53 Delta Etot -2.54919804377e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:53 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478978
-T00 ERR ... 2024-2-1 4:55:53 DIIs error 1.08244856165e-05
-T00 ERR ... 2024-2-1 4:55:53 Delta Etot -2.44298803409e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:53 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478982
-T00 ERR ... 2024-2-1 4:55:53 DIIs error 3.44413812205e-06
-T00 ERR ... 2024-2-1 4:55:53 Delta Etot -3.91011667489e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:53 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478983
-T00 ERR ... 2024-2-1 4:55:53 DIIs error 9.06044451721e-07
-T00 ERR ... 2024-2-1 4:55:53 Delta Etot -4.391154107e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:53 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478983
-T00 ERR ... 2024-2-1 4:55:53 DIIs error 1.36764879782e-09
-T00 ERR ... 2024-2-1 4:55:53 Delta Etot -3.04112290905e-12
-T00 ERR ... 2024-2-1 4:55:53 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3676488e-09
-T00 ERR ... 2024-2-1 4:55:53 Final Single Point Energy -40.2310478983 Ha
-T00 ERR ... 2024-2-1 4:55:53 Final Local Exc contribution -5.18429688777 Ha
-T00 ERR ... 2024-2-1 4:55:53 Final Non Local Ex contribution -1.6392663765 Ha
+T00 ERR ... 2024-2-1 10:56:57 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.1457508062
+T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.219656634866
+T00 ERR ... 2024-2-1 10:56:57 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:57 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.1816692356
+T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.128764122054
+T00 ERR ... 2024-2-1 10:56:57 Delta Etot -0.0359184293979
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:57 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.1981434648
+T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.0793380500478
+T00 ERR ... 2024-2-1 10:56:57 Delta Etot -0.016474229221
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:57 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.2288041953
+T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.0296202360613
+T00 ERR ... 2024-2-1 10:56:57 Delta Etot -0.0306607304652
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:57 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2286963076
+T00 ERR ... 2024-2-1 10:56:58 DIIs error 0.0312002643586
+T00 ERR ... 2024-2-1 10:56:58 Delta Etot 0.00010788767608
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:58 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310476427
+T00 ERR ... 2024-2-1 10:56:58 DIIs error 0.000318973655903
+T00 ERR ... 2024-2-1 10:56:58 Delta Etot -0.00235133507854
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:58 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478976
+T00 ERR ... 2024-2-1 10:56:58 DIIs error 2.04716167388e-05
+T00 ERR ... 2024-2-1 10:56:58 Delta Etot -2.5491976885e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:58 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478978
+T00 ERR ... 2024-2-1 10:56:58 DIIs error 1.08244856224e-05
+T00 ERR ... 2024-2-1 10:56:58 Delta Etot -2.44298803409e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:58 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478982
+T00 ERR ... 2024-2-1 10:56:58 DIIs error 3.44413813733e-06
+T00 ERR ... 2024-2-1 10:56:58 Delta Etot -3.91018772916e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:58 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478983
+T00 ERR ... 2024-2-1 10:56:58 DIIs error 9.06044468129e-07
+T00 ERR ... 2024-2-1 10:56:58 Delta Etot -4.391154107e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:56:58 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478983
+T00 ERR ... 2024-2-1 10:56:58 DIIs error 1.36763326265e-09
+T00 ERR ... 2024-2-1 10:56:58 Delta Etot -3.00559577227e-12
+T00 ERR ... 2024-2-1 10:56:58 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763326e-09
+T00 ERR ... 2024-2-1 10:56:58 Final Single Point Energy -40.2310478983 Ha
+T00 ERR ... 2024-2-1 10:56:58 Final Local Exc contribution -5.18429688777 Ha
+T00 ERR ... 2024-2-1 10:56:58 Final Non Local Ex contribution -1.6392663765 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479575567
@@ -4891,17 +4891,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0903483338
 T00 ERR ...     15      0   +1.0921146081
 T00 ERR ...     16      0   +1.7120980743
-T00 ERR ... 2024-2-1 4:55:53 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:56:58 Electric Dipole is[e*bohr]:
                  dx=0.0183319173687
                  dy=0.0351817247363
                  dz=-0.014130630526
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:55:53 DFT calculation took 1.783492825 seconds.
-T00 ERR ... 2024-2-1 4:55:53 RPA level range [0:16]
-T00 ERR ... 2024-2-1 4:55:53 GW  level range [0:16]
-T00 ERR ... 2024-2-1 4:55:53 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-2-1 10:56:58 DFT calculation took 1.884971797 seconds.
+T00 ERR ... 2024-2-1 10:56:58 RPA level range [0:16]
+T00 ERR ... 2024-2-1 10:56:58 GW  level range [0:16]
+T00 ERR ... 2024-2-1 10:56:58 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:55:53 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-2-1 10:56:58 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
@@ -4916,26 +4916,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:55:53 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:53 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:55:53 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:56:58 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:58 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:58 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 ... 2024-2-1 4:55:53 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:55:53 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:55:53 Filled DFT Basis of size 17
-T00 ERR ... 2024-2-1 4:55:53 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:55:53 Filled Auxbasis of size 104
-T00 ERR ... 2024-2-1 4:55:53 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:53 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:53 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:53 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:55:53 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:55:53 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:55:53 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:56:58 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:56:58 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:56:58 Filled DFT Basis of size 17
+T00 ERR ... 2024-2-1 10:56:58 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:56:58 Filled Auxbasis of size 104
+T00 ERR ... 2024-2-1 10:56:58 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:56:58 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:56:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:58 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:56:58 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:56:58 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:56:58 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215507 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -4955,8 +4955,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:53 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:55:53 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:56:58 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:56:58 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550607 DQP = -10.550793
 T00 ERR ...   Level =    1 PQP = -0.824121 DQP = -0.824562
@@ -4975,23 +4975,23 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:53 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:55:53 GW calculation took 0.132032734 seconds.
-T00 ERR ... 2024-2-1 4:55:53 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:55:53 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:53 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:53 DPR Correction
-T00 ERR ... 2024-2-1 4:55:53 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:53 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:53    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:53    1           35   1.42e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:53    2           50   8.62e-04        10.00% converged
-T00 ERR ... 2024-2-1 4:55:53    3           62   2.82e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:53 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:53-----------------------------------
-T00 ERR ... 2024-2-1 4:55:53- Davidson ran for 0.007482846secs.
-T00 ERR ... 2024-2-1 4:55:53-----------------------------------
-T00 ERR ... 2024-2-1 4:55:53 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:56:58 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:56:58 GW calculation took 0.136349934 seconds.
+T00 ERR ... 2024-2-1 10:56:58 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:56:58 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:56:58 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:56:58 DPR Correction
+T00 ERR ... 2024-2-1 10:56:58 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:56:58 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:56:58    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:56:58    1           35          1.42e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:56:58    2           50          8.62e-04        10.00% converged
+T00 ERR ... 2024-2-1 10:56:58    3           62          2.82e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:56:58 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:56:58-----------------------------------
+T00 ERR ... 2024-2-1 10:56:58- Davidson ran for 0.008260609secs.
+T00 ERR ... 2024-2-1 10:56:58-----------------------------------
+T00 ERR ... 2024-2-1 10:56:58 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.593064717768 eV  lamdba = +106.96 nm &lt;FT&gt; = +22.7976 &lt;K_d&gt; = -11.2046
 T00 ERR ...
@@ -5001,41 +5001,41 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    4 Omega = +11.875650160854 eV  lamdba = +104.42 nm &lt;FT&gt; = +22.4582 &lt;K_d&gt; = -10.5826
 T00 ERR ...
-T00 ERR ...   T =    5 Omega = +13.658721174986 eV  lamdba = +90.78 nm &lt;FT&gt; = +22.2481 &lt;K_d&gt; = -8.5894
+T00 ERR ...   T =    5 Omega = +13.658721174985 eV  lamdba = +90.78 nm &lt;FT&gt; = +22.2481 &lt;K_d&gt; = -8.5894
 T00 ERR ...
 T00 ERR ...   T =    6 Omega = +13.753158477043 eV  lamdba = +90.16 nm &lt;FT&gt; = +22.2968 &lt;K_d&gt; = -8.5437
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.940927567409 eV  lamdba = +88.95 nm &lt;FT&gt; = +22.3937 &lt;K_d&gt; = -8.4528
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.130538416836 eV  lamdba = +87.75 nm &lt;FT&gt; = +22.7328 &lt;K_d&gt; = -8.6022
+T00 ERR ...   T =    8 Omega = +14.130538416837 eV  lamdba = +87.75 nm &lt;FT&gt; = +22.7328 &lt;K_d&gt; = -8.6022
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.1%
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.225578813985 eV  lamdba = +87.17 nm &lt;FT&gt; = +22.8416 &lt;K_d&gt; = -8.6161
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +14.372864641927 eV  lamdba = +86.27 nm &lt;FT&gt; = +22.8643 &lt;K_d&gt; = -8.4915
+T00 ERR ...   T =   10 Omega = +14.372864641928 eV  lamdba = +86.27 nm &lt;FT&gt; = +22.8643 &lt;K_d&gt; = -8.4915
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 58.2%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:53 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:55:53 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:53 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:53 DPR Correction
-T00 ERR ... 2024-2-1 4:55:53 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:53 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:53    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:53    1           35   1.29e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:53    2           50   9.32e-04        40.00% converged
-T00 ERR ... 2024-2-1 4:55:53    3           61   3.37e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:53 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:53-----------------------------------
-T00 ERR ... 2024-2-1 4:55:53- Davidson ran for 0.008213646secs.
-T00 ERR ... 2024-2-1 4:55:53-----------------------------------
-T00 ERR ... 2024-2-1 4:55:53 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:56:58 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:56:58 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:56:58 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:56:58 DPR Correction
+T00 ERR ... 2024-2-1 10:56:58 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:56:58 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:56:58    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:56:58    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:56:58    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-2-1 10:56:58    3           61          3.37e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:56:58 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:56:58-----------------------------------
+T00 ERR ... 2024-2-1 10:56:58- Davidson ran for 0.009859562secs.
+T00 ERR ... 2024-2-1 10:56:58-----------------------------------
+T00 ERR ... 2024-2-1 10:56:58 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.839645778677 eV  lamdba = +89.60 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9794 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
-T00 ERR ...   S =    2 Omega = +13.901164503551 eV  lamdba = +89.20 nm &lt;FT&gt; = +21.2944 &lt;K_x&gt; = +1.0310 &lt;K_d&gt; = -8.4241
+T00 ERR ...   S =    2 Omega = +13.901164503550 eV  lamdba = +89.20 nm &lt;FT&gt; = +21.2944 &lt;K_x&gt; = +1.0310 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
@@ -5048,18 +5048,18 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 76.7%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601240001630 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7837 &lt;K_x&gt; = +0.3209 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+1    : 60.1%
 T00 ERR ...
 T00 ERR ...   S =    6 Omega = +14.636602211576 eV  lamdba = +84.72 nm &lt;FT&gt; = +22.8470 &lt;K_x&gt; = +0.2780 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+2    : 55.8%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.990202851424 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8539 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -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 ...            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 = +15.013857674057 eV  lamdba = +82.59 nm &lt;FT&gt; = +22.9052 &lt;K_x&gt; = +0.6681 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+3    : 69.9%
 T00 ERR ...
 T00 ERR ...   S =    9 Omega = +15.999217943457 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1691 &lt;K_x&gt; = +2.1906 &lt;K_d&gt; = -9.3604
@@ -5069,42 +5069,42 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =   10 Omega = +16.031660197433 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2247 &lt;K_x&gt; = +2.2789 &lt;K_d&gt; = -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 ... 2024-2-1 4:55:53 BSE calculation took 0.018244695 seconds.
-T00 ERR ... 2024-2-1 4:55:53 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:56:58 BSE calculation took 0.020690729 seconds.
+T00 ERR ... 2024-2-1 10:56:58 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:55:53 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:55:53 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:56:58 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:56:58 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:55:54 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:55:54 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:54 CG: #iterations: 4, estimated error: 2.79197056175e-05
+T00 ERR ... 2024-2-1 10:56:59 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:59 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:56:59 CG: #iterations: 4, estimated error: 2.7919705617e-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 ... 2024-2-1 4:55:54 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:55:54 Writing checkpoint to checkpoint_iter_5.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575395e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294
-T00 ERR ... 2024-2-1 4:55:54 Region:polarregion 1 is converged deltaE=3.014195544e-05
-T00 ERR ... 2024-2-1 4:55:54 --Total Energy all regions -39.72075119
-T00 ERR ... 2024-2-1 4:55:54 --Inter Region SCF Iteration 6 of 50
-T00 ERR ... 2024-2-1 4:55:54 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:55:54 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:55:54 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:56:59 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:56:59 Writing checkpoint to checkpoint_iter_5.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575394e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294
+T00 ERR ... 2024-2-1 10:56:59 Region:polarregion 1 is converged deltaE=3.014195544e-05
+T00 ERR ... 2024-2-1 10:56:59 --Total Energy all regions -39.72075119
+T00 ERR ... 2024-2-1 10:56:59 --Inter Region SCF Iteration 6 of 50
+T00 ERR ... 2024-2-1 10:56:59 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:56:59 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:56:59 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:55:54 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:54 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:56:59 Using 2 threads
+T00 ERR ... 2024-2-1 10:56:59 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 ... 2024-2-1 4:55:54 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:55:54 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:55:54 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:55:54 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:55:54 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:55:54 Convergence Options:
+T00 ERR ... 2024-2-1 10:56:59 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:56:59 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:56:59 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:56:59 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:56:59 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:56:59 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -5114,10 +5114,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:55:54 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:55:54 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:55:54 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:55:54 1350 External sites
+T00 ERR ... 2024-2-1 10:56:59 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:56:59 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:56:59 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:56:59 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0088 +0.0009 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0093 +0.0026 -0.0000
@@ -5171,74 +5171,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:54 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:55:54 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:55:54 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:55:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:54 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:55:54 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:55:55 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:55:55 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:56:59 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:56:59 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:56:59 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:56:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:56:59 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:56:59 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:57:0 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:57:0 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:55 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.1456999885
-T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.219656595376
-T00 ERR ... 2024-2-1 4:55:55 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:55 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.1816183995
-T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.128764123013
-T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.0359184109961
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:55 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.1980926253
-T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.0793380568514
-T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.0164742257879
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:55 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2287533453
-T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.0296194045295
-T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.0306607200513
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:55 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2286454607
-T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.031199442009
-T00 ERR ... 2024-2-1 4:55:55 Delta Etot 0.000107884684716
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:55 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309967932
-T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.00031895974361
-T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.00235133250543
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:55 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309970481
-T00 ERR ... 2024-2-1 4:55:55 DIIs error 2.04495632834e-05
-T00 ERR ... 2024-2-1 4:55:55 Delta Etot -2.54907241981e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:55 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309970483
-T00 ERR ... 2024-2-1 4:55:55 DIIs error 1.08223442282e-05
-T00 ERR ... 2024-2-1 4:55:55 Delta Etot -2.43524311827e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:55 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309970487
-T00 ERR ... 2024-2-1 4:55:55 DIIs error 3.47373807246e-06
-T00 ERR ... 2024-2-1 4:55:55 Delta Etot -3.89981380522e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:55 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:55:56 Total Energy -40.2309970487
-T00 ERR ... 2024-2-1 4:55:56 DIIs error 9.07910967101e-07
-T00 ERR ... 2024-2-1 4:55:56 Delta Etot -4.47357706435e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:56 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:55:56 Total Energy -40.2309970488
-T00 ERR ... 2024-2-1 4:55:56 DIIs error 1.36524973043e-09
-T00 ERR ... 2024-2-1 4:55:56 Delta Etot -2.91322521662e-12
-T00 ERR ... 2024-2-1 4:55:56 Total Energy has converged to -2.91322522e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524973e-09
-T00 ERR ... 2024-2-1 4:55:56 Final Single Point Energy -40.2309970488 Ha
-T00 ERR ... 2024-2-1 4:55:56 Final Local Exc contribution -5.18429673679 Ha
-T00 ERR ... 2024-2-1 4:55:56 Final Non Local Ex contribution -1.63926632589 Ha
+T00 ERR ... 2024-2-1 10:57:0 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.1456999885
+T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.219656595376
+T00 ERR ... 2024-2-1 10:57:0 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:0 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.1816183995
+T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.128764123013
+T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.0359184109961
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:0 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.1980926253
+T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.0793380568514
+T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.0164742257879
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:0 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2287533453
+T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.0296194045295
+T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.0306607200513
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:0 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2286454607
+T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.031199442009
+T00 ERR ... 2024-2-1 10:57:0 Delta Etot 0.000107884684716
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:0 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309967932
+T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.000318959743589
+T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.00235133250545
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:0 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970481
+T00 ERR ... 2024-2-1 10:57:0 DIIs error 2.04495632829e-05
+T00 ERR ... 2024-2-1 10:57:0 Delta Etot -2.54907277508e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:0 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970483
+T00 ERR ... 2024-2-1 10:57:0 DIIs error 1.08223442408e-05
+T00 ERR ... 2024-2-1 10:57:0 Delta Etot -2.43417730417e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:0 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970487
+T00 ERR ... 2024-2-1 10:57:0 DIIs error 3.47373809631e-06
+T00 ERR ... 2024-2-1 10:57:0 Delta Etot -3.90059540223e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:0 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970487
+T00 ERR ... 2024-2-1 10:57:0 DIIs error 9.07910970967e-07
+T00 ERR ... 2024-2-1 10:57:0 Delta Etot -4.46647163699e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:0 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:57:1 Total Energy -40.2309970488
+T00 ERR ... 2024-2-1 10:57:1 DIIs error 1.36524774641e-09
+T00 ERR ... 2024-2-1 10:57:1 Delta Etot -2.95585778076e-12
+T00 ERR ... 2024-2-1 10:57:1 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524775e-09
+T00 ERR ... 2024-2-1 10:57:1 Final Single Point Energy -40.2309970488 Ha
+T00 ERR ... 2024-2-1 10:57:1 Final Local Exc contribution -5.18429673679 Ha
+T00 ERR ... 2024-2-1 10:57:1 Final Non Local Ex contribution -1.63926632589 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479524769
@@ -5258,17 +5258,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0903893072
 T00 ERR ...     15      0   +1.0921185208
 T00 ERR ...     16      0   +1.7121036372
-T00 ERR ... 2024-2-1 4:55:56 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:57:1 Electric Dipole is[e*bohr]:
                  dx=0.0188937217358
                  dy=0.035289848783
                  dz=-0.0142242586416
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:55:56 DFT calculation took 1.791447578 seconds.
-T00 ERR ... 2024-2-1 4:55:56 RPA level range [0:16]
-T00 ERR ... 2024-2-1 4:55:56 GW  level range [0:16]
-T00 ERR ... 2024-2-1 4:55:56 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-2-1 10:57:1 DFT calculation took 1.880276047 seconds.
+T00 ERR ... 2024-2-1 10:57:1 RPA level range [0:16]
+T00 ERR ... 2024-2-1 10:57:1 GW  level range [0:16]
+T00 ERR ... 2024-2-1 10:57:1 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:55:56 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-2-1 10:57:1 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
@@ -5283,26 +5283,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:55:56 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:56 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:55:56 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:57:1 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:1 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:1 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 ... 2024-2-1 4:55:56 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:55:56 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:55:56 Filled DFT Basis of size 17
-T00 ERR ... 2024-2-1 4:55:56 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:55:56 Filled Auxbasis of size 104
-T00 ERR ... 2024-2-1 4:55:56 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:56 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:56 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:55:56 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:55:56 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:55:56 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:57:1 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:57:1 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:57:1 Filled DFT Basis of size 17
+T00 ERR ... 2024-2-1 10:57:1 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:57:1 Filled Auxbasis of size 104
+T00 ERR ... 2024-2-1 10:57:1 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:1 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:1 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:57:1 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:57:1 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:57:1 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
@@ -5322,8 +5322,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:56 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:55:56 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:57:1 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:57:1 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
@@ -5342,23 +5342,23 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:56 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:55:56 GW calculation took 0.13168014 seconds.
-T00 ERR ... 2024-2-1 4:55:56 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:55:56 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:56 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:56 DPR Correction
-T00 ERR ... 2024-2-1 4:55:56 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:56 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:56    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:56    1           35   1.41e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:56    2           50   8.61e-04        10.00% converged
-T00 ERR ... 2024-2-1 4:55:56    3           62   2.81e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:56 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:56-----------------------------------
-T00 ERR ... 2024-2-1 4:55:56- Davidson ran for 0.010490099secs.
-T00 ERR ... 2024-2-1 4:55:56-----------------------------------
-T00 ERR ... 2024-2-1 4:55:56 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:57:1 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:57:1 GW calculation took 0.137455906 seconds.
+T00 ERR ... 2024-2-1 10:57:1 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:57:1 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:1 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:1 DPR Correction
+T00 ERR ... 2024-2-1 10:57:1 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:1 iter       Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:1    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:1    1           35   1.41e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:1    2           50   8.61e-04        10.00% converged
+T00 ERR ... 2024-2-1 10:57:1    3           62   2.81e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:1 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:1-----------------------------------
+T00 ERR ... 2024-2-1 10:57:1- Davidson ran for 0.00951518secs.
+T00 ERR ... 2024-2-1 10:57:1-----------------------------------
+T00 ERR ... 2024-2-1 10:57:1 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.591622701921 eV  lamdba = +106.97 nm &lt;FT&gt; = +22.7934 &lt;K_d&gt; = -11.2018
 T00 ERR ...
@@ -5374,29 +5374,29 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.942229649741 eV  lamdba = +88.94 nm &lt;FT&gt; = +22.3946 &lt;K_d&gt; = -8.4523
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.130018412425 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7319 &lt;K_d&gt; = -8.6019
+T00 ERR ...   T =    8 Omega = +14.130018412426 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7319 &lt;K_d&gt; = -8.6019
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.1%
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.226017803698 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8417 &lt;K_d&gt; = -8.6157
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +14.373871220742 eV  lamdba = +86.27 nm &lt;FT&gt; = +22.8652 &lt;K_d&gt; = -8.4914
+T00 ERR ...   T =   10 Omega = +14.373871220743 eV  lamdba = +86.27 nm &lt;FT&gt; = +22.8652 &lt;K_d&gt; = -8.4914
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 57.1%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:56 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:55:56 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:56 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:56 DPR Correction
-T00 ERR ... 2024-2-1 4:55:56 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:56 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:56    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:56    1           35   1.29e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:56    2           50   9.32e-04        40.00% converged
-T00 ERR ... 2024-2-1 4:55:56    3           61   3.38e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:56 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:56-----------------------------------
-T00 ERR ... 2024-2-1 4:55:56- Davidson ran for 0.008272854secs.
-T00 ERR ... 2024-2-1 4:55:56-----------------------------------
-T00 ERR ... 2024-2-1 4:55:56 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:57:1 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:57:1 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:1 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:1 DPR Correction
+T00 ERR ... 2024-2-1 10:57:1 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:1 iter       Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:1    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:1    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:1    2           50   9.32e-04        40.00% converged
+T00 ERR ... 2024-2-1 10:57:1    3           61   3.38e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:1 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:1-----------------------------------
+T00 ERR ... 2024-2-1 10:57:1- Davidson ran for 0.008334168secs.
+T00 ERR ... 2024-2-1 10:57:1-----------------------------------
+T00 ERR ... 2024-2-1 10:57:1 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.839021873090 eV  lamdba = +89.60 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9784 &lt;K_d&gt; = -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
@@ -5407,7 +5407,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.965874301220 eV  lamdba = +88.79 nm &lt;FT&gt; = +21.3569 &lt;K_x&gt; = +1.1849 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551521590708 eV  lamdba = +85.21 nm &lt;FT&gt; = +22.7172 &lt;K_x&gt; = +0.3379 &lt;K_d&gt; = -8.5036
@@ -5415,63 +5415,63 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 76.9%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601199370555 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7829 &lt;K_x&gt; = +0.3222 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+1    : 60.4%
 T00 ERR ...
 T00 ERR ...   S =    6 Omega = +14.637094842539 eV  lamdba = +84.72 nm &lt;FT&gt; = +22.8476 &lt;K_x&gt; = +0.2779 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+2    : 55.7%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.990522848015 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8541 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -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 = +15.014389990470 eV  lamdba = +82.59 nm &lt;FT&gt; = +22.9061 &lt;K_x&gt; = +0.6675 &lt;K_d&gt; = -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 ...   S =    8 Omega = +15.014389990471 eV  lamdba = +82.59 nm &lt;FT&gt; = +22.9061 &lt;K_x&gt; = +0.6675 &lt;K_d&gt; = -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   -&gt; LUMO+3    : 70.2%
 T00 ERR ...
-T00 ERR ...   S =    9 Omega = +15.999102976035 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1687 &lt;K_x&gt; = +2.1895 &lt;K_d&gt; = -9.3590
+T00 ERR ...   S =    9 Omega = +15.999102976036 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1687 &lt;K_x&gt; = +2.1895 &lt;K_d&gt; = -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   -&gt; LUMO+1    : 60.3%
 T00 ERR ...
 T00 ERR ...   S =   10 Omega = +16.031749344903 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2249 &lt;K_x&gt; = +2.2793 &lt;K_d&gt; = -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 ... 2024-2-1 4:55:56 BSE calculation took 0.021329569 seconds.
-T00 ERR ... 2024-2-1 4:55:56 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:57:1 BSE calculation took 0.020476852 seconds.
+T00 ERR ... 2024-2-1 10:57:1 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:55:56 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:57:1 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:55:56 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:56 CG: #iterations: 3, estimated error: 4.09466171242e-05
+T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:1 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:57:1 CG: #iterations: 3, estimated error: 4.09466171205e-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 ... 2024-2-1 4:55:56 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:55:56 Writing checkpoint to checkpoint_iter_6.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139745e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807228
-T00 ERR ... 2024-2-1 4:55:56 Region:polarregion 1 is converged deltaE=1.394087917e-05
-T00 ERR ... 2024-2-1 4:55:56 --Total Energy all regions -39.72070933
-T00 ERR ... 2024-2-1 4:55:56 --Inter Region SCF Iteration 7 of 50
-T00 ERR ... 2024-2-1 4:55:56 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:1 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:57:1 Writing checkpoint to checkpoint_iter_6.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139743e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227
+T00 ERR ... 2024-2-1 10:57:1 Region:polarregion 1 is converged deltaE=1.394087916e-05
+T00 ERR ... 2024-2-1 10:57:1 --Total Energy all regions -39.72070933
+T00 ERR ... 2024-2-1 10:57:1 --Inter Region SCF Iteration 7 of 50
+T00 ERR ... 2024-2-1 10:57:1 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:55:56 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:56 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:1 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:1 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 ... 2024-2-1 4:55:56 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:55:56 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:55:56 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:55:56 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:55:56 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:55:56 Convergence Options:
+T00 ERR ... 2024-2-1 10:57:1 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:57:1 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:57:1 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:57:1 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:57:1 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:57:1 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -5481,10 +5481,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:55:56 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:55:56 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:55:56 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:55:56 1350 External sites
+T00 ERR ... 2024-2-1 10:57:1 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:57:1 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:57:1 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:57:1 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
@@ -5538,74 +5538,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:56 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:55:56 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:55:56 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:55:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:56 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:55:56 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:55:57 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:55:57 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:57:1 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:57:1 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:57:1 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:57:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:1 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:57:1 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:57:2 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:57:2 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:57 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:55:57 Total Energy -40.1456786595
-T00 ERR ... 2024-2-1 4:55:57 DIIs error 0.219656579317
-T00 ERR ... 2024-2-1 4:55:57 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:57 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:55:57 Total Energy -40.1815970641
-T00 ERR ... 2024-2-1 4:55:57 DIIs error 0.128764124506
-T00 ERR ... 2024-2-1 4:55:57 Delta Etot -0.0359184046257
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:57 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:55:57 Total Energy -40.1980712894
-T00 ERR ... 2024-2-1 4:55:57 DIIs error 0.079338060238
-T00 ERR ... 2024-2-1 4:55:57 Delta Etot -0.0164742252934
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:57 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2287320064
-T00 ERR ... 2024-2-1 4:55:58 DIIs error 0.0296189713791
-T00 ERR ... 2024-2-1 4:55:58 Delta Etot -0.0306607169967
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:58 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2286241232
-T00 ERR ... 2024-2-1 4:55:58 DIIs error 0.0311990138352
-T00 ERR ... 2024-2-1 4:55:58 Delta Etot 0.000107883174337
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:58 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309754546
-T00 ERR ... 2024-2-1 4:55:58 DIIs error 0.000318952654866
-T00 ERR ... 2024-2-1 4:55:58 Delta Etot -0.00235133140116
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:58 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757095
-T00 ERR ... 2024-2-1 4:55:58 DIIs error 2.0439022111e-05
-T00 ERR ... 2024-2-1 4:55:58 Delta Etot -2.54900754726e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:58 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757098
-T00 ERR ... 2024-2-1 4:55:58 DIIs error 1.08213101672e-05
-T00 ERR ... 2024-2-1 4:55:58 Delta Etot -2.43225883878e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:58 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757102
-T00 ERR ... 2024-2-1 4:55:58 DIIs error 3.48776078786e-06
-T00 ERR ... 2024-2-1 4:55:58 Delta Etot -3.89427157188e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:58 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757102
-T00 ERR ... 2024-2-1 4:55:58 DIIs error 9.08746728543e-07
-T00 ERR ... 2024-2-1 4:55:58 Delta Etot -4.49560388915e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:58 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757102
-T00 ERR ... 2024-2-1 4:55:58 DIIs error 1.36398947213e-09
-T00 ERR ... 2024-2-1 4:55:58 Delta Etot -2.99849034491e-12
-T00 ERR ... 2024-2-1 4:55:58 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36398947e-09
-T00 ERR ... 2024-2-1 4:55:58 Final Single Point Energy -40.2309757102 Ha
-T00 ERR ... 2024-2-1 4:55:58 Final Local Exc contribution -5.18429667271 Ha
-T00 ERR ... 2024-2-1 4:55:58 Final Non Local Ex contribution -1.63926630408 Ha
+T00 ERR ... 2024-2-1 10:57:2 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:57:2 Total Energy -40.1456786595
+T00 ERR ... 2024-2-1 10:57:2 DIIs error 0.219656579317
+T00 ERR ... 2024-2-1 10:57:2 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:2 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:57:2 Total Energy -40.1815970641
+T00 ERR ... 2024-2-1 10:57:2 DIIs error 0.128764124506
+T00 ERR ... 2024-2-1 10:57:2 Delta Etot -0.0359184046258
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:2 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:57:2 Total Energy -40.1980712894
+T00 ERR ... 2024-2-1 10:57:2 DIIs error 0.079338060238
+T00 ERR ... 2024-2-1 10:57:2 Delta Etot -0.0164742252933
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:2 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2287320064
+T00 ERR ... 2024-2-1 10:57:3 DIIs error 0.0296189713791
+T00 ERR ... 2024-2-1 10:57:3 Delta Etot -0.0306607169967
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:3 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2286241232
+T00 ERR ... 2024-2-1 10:57:3 DIIs error 0.0311990138352
+T00 ERR ... 2024-2-1 10:57:3 Delta Etot 0.000107883174238
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:3 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309754546
+T00 ERR ... 2024-2-1 10:57:3 DIIs error 0.000318952654853
+T00 ERR ... 2024-2-1 10:57:3 Delta Etot -0.00235133140112
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:3 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757095
+T00 ERR ... 2024-2-1 10:57:3 DIIs error 2.04390221078e-05
+T00 ERR ... 2024-2-1 10:57:3 Delta Etot -2.5490073341e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:3 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757098
+T00 ERR ... 2024-2-1 10:57:3 DIIs error 1.08213101408e-05
+T00 ERR ... 2024-2-1 10:57:3 Delta Etot -2.43261411015e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:3 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757102
+T00 ERR ... 2024-2-1 10:57:3 DIIs error 3.48776073997e-06
+T00 ERR ... 2024-2-1 10:57:3 Delta Etot -3.89348997487e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:3 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757102
+T00 ERR ... 2024-2-1 10:57:3 DIIs error 9.08746724804e-07
+T00 ERR ... 2024-2-1 10:57:3 Delta Etot -4.50128823104e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:3 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757102
+T00 ERR ... 2024-2-1 10:57:3 DIIs error 1.36400023439e-09
+T00 ERR ... 2024-2-1 10:57:3 Delta Etot -2.96296320812e-12
+T00 ERR ... 2024-2-1 10:57:3 Total Energy has converged to -2.96296321e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400023e-09
+T00 ERR ... 2024-2-1 10:57:3 Final Single Point Energy -40.2309757102 Ha
+T00 ERR ... 2024-2-1 10:57:3 Final Local Exc contribution -5.18429667271 Ha
+T00 ERR ... 2024-2-1 10:57:3 Final Non Local Ex contribution -1.63926630408 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479503288
@@ -5625,17 +5625,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904089753
 T00 ERR ...     15      0   +1.0921192259
 T00 ERR ...     16      0   +1.7121060048
-T00 ERR ... 2024-2-1 4:55:58 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:57:3 Electric Dipole is[e*bohr]:
                  dx=0.019166430632
                  dy=0.0353304094202
                  dz=-0.014266790291
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:55:58 DFT calculation took 1.881628689 seconds.
-T00 ERR ... 2024-2-1 4:55:58 RPA level range [0:16]
-T00 ERR ... 2024-2-1 4:55:58 GW  level range [0:16]
-T00 ERR ... 2024-2-1 4:55:58 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-2-1 10:57:3 DFT calculation took 1.976197998 seconds.
+T00 ERR ... 2024-2-1 10:57:3 RPA level range [0:16]
+T00 ERR ... 2024-2-1 10:57:3 GW  level range [0:16]
+T00 ERR ... 2024-2-1 10:57:3 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:55:58 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-2-1 10:57:3 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
@@ -5650,26 +5650,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:55:58 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:58 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:55:58 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:57:3 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:3 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:3 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 ... 2024-2-1 4:55:58 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:55:58 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:55:58 Filled DFT Basis of size 17
-T00 ERR ... 2024-2-1 4:55:58 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:55:58 Filled Auxbasis of size 104
-T00 ERR ... 2024-2-1 4:55:58 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:58 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:55:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:58 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:55:58 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:55:58 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:55:58 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:57:3 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:57:3 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:57:3 Filled DFT Basis of size 17
+T00 ERR ... 2024-2-1 10:57:3 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:57:3 Filled Auxbasis of size 104
+T00 ERR ... 2024-2-1 10:57:3 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:3 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:3 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:57:3 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:57:3 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:57:3 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
@@ -5689,8 +5689,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:58 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:55:58 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:57:3 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:57:3 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
@@ -5709,23 +5709,23 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:58 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:55:58 GW calculation took 0.129598228 seconds.
-T00 ERR ... 2024-2-1 4:55:58 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:55:58 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:58 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:58 DPR Correction
-T00 ERR ... 2024-2-1 4:55:58 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:58 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:58    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:58    1           35   1.41e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:58    2           50   8.60e-04        10.00% converged
-T00 ERR ... 2024-2-1 4:55:58    3           62   2.81e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:58 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:58-----------------------------------
-T00 ERR ... 2024-2-1 4:55:58- Davidson ran for 0.007524341secs.
-T00 ERR ... 2024-2-1 4:55:58-----------------------------------
-T00 ERR ... 2024-2-1 4:55:58 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:57:3 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:57:3 GW calculation took 0.136649623 seconds.
+T00 ERR ... 2024-2-1 10:57:3 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:57:3 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:3 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:3 DPR Correction
+T00 ERR ... 2024-2-1 10:57:3 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:3 iter       Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:3    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:3    1           35   1.41e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:3    2           50   8.60e-04        10.00% converged
+T00 ERR ... 2024-2-1 10:57:3    3           62   2.81e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:3 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:3-----------------------------------
+T00 ERR ... 2024-2-1 10:57:3- Davidson ran for 0.007655289secs.
+T00 ERR ... 2024-2-1 10:57:3-----------------------------------
+T00 ERR ... 2024-2-1 10:57:3 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.590948138085 eV  lamdba = +106.98 nm &lt;FT&gt; = +22.7914 &lt;K_d&gt; = -11.2005
 T00 ERR ...
@@ -5741,52 +5741,52 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.942847602718 eV  lamdba = +88.93 nm &lt;FT&gt; = +22.3950 &lt;K_d&gt; = -8.4521
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.129792949684 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7316 &lt;K_d&gt; = -8.6018
+T00 ERR ...   T =    8 Omega = +14.129792949683 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7316 &lt;K_d&gt; = -8.6018
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.0%
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.226230404708 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8418 &lt;K_d&gt; = -8.6155
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +14.374359431946 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8657 &lt;K_d&gt; = -8.4913
+T00 ERR ...   T =   10 Omega = +14.374359431945 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8657 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.5%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:55:58 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:55:58 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:55:58 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:55:58 DPR Correction
-T00 ERR ... 2024-2-1 4:55:58 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:55:58 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:55:58    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:55:58    1           35   1.29e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:55:58    2           50   9.32e-04        40.00% converged
-T00 ERR ... 2024-2-1 4:55:58    3           61   3.38e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:55:58 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:55:58-----------------------------------
-T00 ERR ... 2024-2-1 4:55:58- Davidson ran for 0.008208083secs.
-T00 ERR ... 2024-2-1 4:55:58-----------------------------------
-T00 ERR ... 2024-2-1 4:55:58 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:57:3 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:57:3 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:3 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:3 DPR Correction
+T00 ERR ... 2024-2-1 10:57:3 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:3 iter       Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:3    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:3    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:3    2           50   9.32e-04        40.00% converged
+T00 ERR ... 2024-2-1 10:57:3    3           61   3.38e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:3 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:3-----------------------------------
+T00 ERR ... 2024-2-1 10:57:3- Davidson ran for 0.011161974secs.
+T00 ERR ... 2024-2-1 10:57:3-----------------------------------
+T00 ERR ... 2024-2-1 10:57:3 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838742603869 eV  lamdba = +89.60 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9779 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.900151419310 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2940 &lt;K_x&gt; = +1.0291 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.966090966324 eV  lamdba = +88.79 nm &lt;FT&gt; = +21.3572 &lt;K_x&gt; = +1.1855 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551305432774 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7166 &lt;K_x&gt; = +0.3384 &lt;K_d&gt; = -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   -&gt; LUMO+1    : 76.9%
 T00 ERR ...
-T00 ERR ...   S =    5 Omega = +14.601181237015 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7825 &lt;K_x&gt; = +0.3228 &lt;K_d&gt; = -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 ...   S =    5 Omega = +14.601181237014 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7825 &lt;K_x&gt; = +0.3228 &lt;K_d&gt; = -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   -&gt; LUMO+1    : 60.5%
 T00 ERR ...
-T00 ERR ...   S =    6 Omega = +14.637336086247 eV  lamdba = +84.71 nm &lt;FT&gt; = +22.8479 &lt;K_x&gt; = +0.2778 &lt;K_d&gt; = -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 ...   S =    6 Omega = +14.637336086246 eV  lamdba = +84.71 nm &lt;FT&gt; = +22.8479 &lt;K_x&gt; = +0.2778 &lt;K_d&gt; = -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   -&gt; LUMO+2    : 55.7%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.990679940380 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8543 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -8.5702
@@ -5803,42 +5803,42 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =   10 Omega = +16.031795871956 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2796 &lt;K_d&gt; = -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 ... 2024-2-1 4:55:58 BSE calculation took 0.018268673 seconds.
-T00 ERR ... 2024-2-1 4:55:58 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:57:3 BSE calculation took 0.021507331 seconds.
+T00 ERR ... 2024-2-1 10:57:3 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:55:58 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:55:58 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:57:3 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:57:3 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:55:59 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:55:59 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:55:59 CG: #iterations: 3, estimated error: 2.04896588862e-05
+T00 ERR ... 2024-2-1 10:57:4 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:4 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:57:4 CG: #iterations: 3, estimated error: 2.04896588882e-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 ... 2024-2-1 4:55:59 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:55:59 Writing checkpoint to checkpoint_iter_7.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559467e-05 RMS Dmat=0.0006341409488 MaxDmat=0.00365354868
-T00 ERR ... 2024-2-1 4:55:59 Region:polarregion 1 is converged deltaE=6.55077184e-06
-T00 ERR ... 2024-2-1 4:55:59 --Total Energy all regions -39.72069171
-T00 ERR ... 2024-2-1 4:55:59 --Inter Region SCF Iteration 8 of 50
-T00 ERR ... 2024-2-1 4:55:59 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:55:59 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:55:59 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:4 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:57:4 Writing checkpoint to checkpoint_iter_7.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559469e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681
+T00 ERR ... 2024-2-1 10:57:4 Region:polarregion 1 is converged deltaE=6.550771841e-06
+T00 ERR ... 2024-2-1 10:57:4 --Total Energy all regions -39.72069171
+T00 ERR ... 2024-2-1 10:57:4 --Inter Region SCF Iteration 8 of 50
+T00 ERR ... 2024-2-1 10:57:4 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:57:4 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:57:4 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:55:59 Using 2 threads
-T00 ERR ... 2024-2-1 4:55:59 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:4 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:4 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 ... 2024-2-1 4:55:59 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:55:59 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:55:59 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:55:59 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:55:59 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:55:59 Convergence Options:
+T00 ERR ... 2024-2-1 10:57:4 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:57:4 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:57:4 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:57:4 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:57:4 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:57:4 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -5848,10 +5848,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:55:59 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:55:59 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:55:59 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:55:59 1350 External sites
+T00 ERR ... 2024-2-1 10:57:4 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:57:4 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:57:4 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:57:4 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0011 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001
@@ -5905,74 +5905,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:55:59 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:55:59 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:55:59 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:55:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:55:59 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:55:59 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:56:0 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:56:0 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:57:4 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:57:4 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:57:4 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:57:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:4 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:57:4 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:57:5 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:57:5 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:0 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.1456674358
-T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.219656572574
-T00 ERR ... 2024-2-1 4:56:0 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:0 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.1815858382
-T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.128764125572
-T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.0359184023832
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:0 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.1980600637
-T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.0793380619141
-T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.0164742254361
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:0 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2287207798
-T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.0296187555716
-T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.0306607161757
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:0 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2286128974
-T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.0311988005347
-T00 ERR ... 2024-2-1 4:56:0 Delta Etot 0.000107882427159
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:0 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309642283
-T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.000318949140044
-T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.00235133091564
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:0 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644832
-T00 ERR ... 2024-2-1 4:56:0 DIIs error 2.04339949216e-05
-T00 ERR ... 2024-2-1 4:56:0 Delta Etot -2.54897564389e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:0 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644835
-T00 ERR ... 2024-2-1 4:56:0 DIIs error 1.08208146484e-05
-T00 ERR ... 2024-2-1 4:56:0 Delta Etot -2.43076669904e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:0 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644838
-T00 ERR ... 2024-2-1 4:56:0 DIIs error 3.49441974118e-06
-T00 ERR ... 2024-2-1 4:56:0 Delta Etot -3.89043464111e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:0 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644839
-T00 ERR ... 2024-2-1 4:56:0 DIIs error 9.0913321547e-07
-T00 ERR ... 2024-2-1 4:56:0 Delta Etot -4.52118342764e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:0 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644839
-T00 ERR ... 2024-2-1 4:56:0 DIIs error 1.36335337035e-09
-T00 ERR ... 2024-2-1 4:56:0 Delta Etot -3.06954461848e-12
-T00 ERR ... 2024-2-1 4:56:0 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335337e-09
-T00 ERR ... 2024-2-1 4:56:0 Final Single Point Energy -40.2309644839 Ha
-T00 ERR ... 2024-2-1 4:56:0 Final Local Exc contribution -5.18429664439 Ha
-T00 ERR ... 2024-2-1 4:56:0 Final Non Local Ex contribution -1.63926629433 Ha
+T00 ERR ... 2024-2-1 10:57:5 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.1456674358
+T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.219656572574
+T00 ERR ... 2024-2-1 10:57:5 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:5 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.1815858382
+T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.128764125572
+T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.0359184023832
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:5 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.1980600637
+T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.0793380619141
+T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.0164742254361
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:5 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2287207798
+T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.0296187555716
+T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.0306607161757
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:5 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2286128974
+T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.0311988005347
+T00 ERR ... 2024-2-1 10:57:5 Delta Etot 0.000107882427145
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:5 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309642283
+T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.000318949140004
+T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.00235133091564
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:5 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309644832
+T00 ERR ... 2024-2-1 10:57:5 DIIs error 2.04339949262e-05
+T00 ERR ... 2024-2-1 10:57:5 Delta Etot -2.54897621232e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:5 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309644835
+T00 ERR ... 2024-2-1 10:57:5 DIIs error 1.08208146572e-05
+T00 ERR ... 2024-2-1 10:57:5 Delta Etot -2.43041142767e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:5 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309644838
+T00 ERR ... 2024-2-1 10:57:5 DIIs error 3.49441974866e-06
+T00 ERR ... 2024-2-1 10:57:5 Delta Etot -3.89007936974e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:5 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:57:6 Total Energy -40.2309644839
+T00 ERR ... 2024-2-1 10:57:6 DIIs error 9.09133222303e-07
+T00 ERR ... 2024-2-1 10:57:6 Delta Etot -4.52615722679e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:6 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:57:6 Total Energy -40.2309644839
+T00 ERR ... 2024-2-1 10:57:6 DIIs error 1.36338101903e-09
+T00 ERR ... 2024-2-1 10:57:6 Delta Etot -2.9487523534e-12
+T00 ERR ... 2024-2-1 10:57:6 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36338102e-09
+T00 ERR ... 2024-2-1 10:57:6 Final Single Point Energy -40.2309644839 Ha
+T00 ERR ... 2024-2-1 10:57:6 Final Local Exc contribution -5.18429664439 Ha
+T00 ERR ... 2024-2-1 10:57:6 Final Non Local Ex contribution -1.63926629433 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479491943
@@ -5992,17 +5992,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904185659
 T00 ERR ...     15      0   +1.0921194594
 T00 ERR ...     16      0   +1.7121072410
-T00 ERR ... 2024-2-1 4:56:0 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:57:6 Electric Dipole is[e*bohr]:
                  dx=0.0192977061247
                  dy=0.0353471737007
                  dz=-0.0142862509553
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:56:0 DFT calculation took 1.779117481 seconds.
-T00 ERR ... 2024-2-1 4:56:0 RPA level range [0:16]
-T00 ERR ... 2024-2-1 4:56:0 GW  level range [0:16]
-T00 ERR ... 2024-2-1 4:56:0 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-2-1 10:57:6 DFT calculation took 1.885119829 seconds.
+T00 ERR ... 2024-2-1 10:57:6 RPA level range [0:16]
+T00 ERR ... 2024-2-1 10:57:6 GW  level range [0:16]
+T00 ERR ... 2024-2-1 10:57:6 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:56:0 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-2-1 10:57:6 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
@@ -6017,26 +6017,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:56:0 Using 2 threads
-T00 ERR ... 2024-2-1 4:56:0 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:56:0 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:57:6 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:6 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:6 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 ... 2024-2-1 4:56:0 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:56:1 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:56:1 Filled DFT Basis of size 17
-T00 ERR ... 2024-2-1 4:56:1 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:56:1 Filled Auxbasis of size 104
-T00 ERR ... 2024-2-1 4:56:1 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:56:1 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:56:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:56:1 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:56:1 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:56:1 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:56:1 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:57:6 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:57:6 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:57:6 Filled DFT Basis of size 17
+T00 ERR ... 2024-2-1 10:57:6 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:57:6 Filled Auxbasis of size 104
+T00 ERR ... 2024-2-1 10:57:6 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:6 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:6 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:57:6 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:57:6 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:57:6 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
@@ -6056,8 +6056,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:1 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:56:1 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:57:6 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:57:6 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
@@ -6076,27 +6076,27 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:1 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:56:1 GW calculation took 0.130950724 seconds.
-T00 ERR ... 2024-2-1 4:56:1 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:56:1 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:56:1 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:56:1 DPR Correction
-T00 ERR ... 2024-2-1 4:56:1 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:56:1 iter        Search Space    Norm
-T00 ERR ... 2024-2-1 4:56:1    0           20    1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:56:1    1           35    1.41e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:56:1    2           50    8.59e-04        10.00% converged
-T00 ERR ... 2024-2-1 4:56:1    3           62    2.81e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:56:1 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:56:1-----------------------------------
-T00 ERR ... 2024-2-1 4:56:1- Davidson ran for 0.007429524secs.
-T00 ERR ... 2024-2-1 4:56:1-----------------------------------
-T00 ERR ... 2024-2-1 4:56:1 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:57:6 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:57:6 GW calculation took 0.140322309 seconds.
+T00 ERR ... 2024-2-1 10:57:6 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:57:6 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:6 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:6 DPR Correction
+T00 ERR ... 2024-2-1 10:57:6 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:6 iter       Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:6    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:6    1           35   1.41e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:6    2           50   8.59e-04        10.00% converged
+T00 ERR ... 2024-2-1 10:57:6    3           62   2.81e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:6 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:6-----------------------------------
+T00 ERR ... 2024-2-1 10:57:6- Davidson ran for 0.007509033secs.
+T00 ERR ... 2024-2-1 10:57:6-----------------------------------
+T00 ERR ... 2024-2-1 10:57:6 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.590627550521 eV  lamdba = +106.98 nm &lt;FT&gt; = +22.7905 &lt;K_d&gt; = -11.2000
+T00 ERR ...   T =    1 Omega = +11.590627550520 eV  lamdba = +106.98 nm &lt;FT&gt; = +22.7905 &lt;K_d&gt; = -11.2000
 T00 ERR ...
-T00 ERR ...   T =    2 Omega = +11.768399831501 eV  lamdba = +105.37 nm &lt;FT&gt; = +22.9506 &lt;K_d&gt; = -11.1822
+T00 ERR ...   T =    2 Omega = +11.768399831500 eV  lamdba = +105.37 nm &lt;FT&gt; = +22.9506 &lt;K_d&gt; = -11.1822
 T00 ERR ...
 T00 ERR ...   T =    3 Omega = +11.826923914522 eV  lamdba = +104.85 nm &lt;FT&gt; = +22.4823 &lt;K_d&gt; = -10.6554
 T00 ERR ...
@@ -6116,27 +6116,27 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   T =   10 Omega = +14.374586671073 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8659 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.2%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:1 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:56:1 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:56:1 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:56:1 DPR Correction
-T00 ERR ... 2024-2-1 4:56:1 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:56:1 iter        Search Space    Norm
-T00 ERR ... 2024-2-1 4:56:1    0           20    1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:56:1    1           35    1.29e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:56:1    2           50    9.32e-04        40.00% converged
-T00 ERR ... 2024-2-1 4:56:1    3           61    3.38e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:56:1 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:56:1-----------------------------------
-T00 ERR ... 2024-2-1 4:56:1- Davidson ran for 0.008301627secs.
-T00 ERR ... 2024-2-1 4:56:1-----------------------------------
-T00 ERR ... 2024-2-1 4:56:1 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:57:6 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:57:6 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:6 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:6 DPR Correction
+T00 ERR ... 2024-2-1 10:57:6 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:6 iter       Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:6    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:6    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:6    2           50   9.32e-04        40.00% converged
+T00 ERR ... 2024-2-1 10:57:6    3           61   3.38e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:6 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:6-----------------------------------
+T00 ERR ... 2024-2-1 10:57:6- Davidson ran for 0.008255007secs.
+T00 ERR ... 2024-2-1 10:57:6-----------------------------------
+T00 ERR ... 2024-2-1 10:57:6 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838611776691 eV  lamdba = +89.60 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9777 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
-T00 ERR ...   S =    2 Omega = +13.899998164265 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2940 &lt;K_x&gt; = +1.0288 &lt;K_d&gt; = -8.4228
+T00 ERR ...   S =    2 Omega = +13.899998164264 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2940 &lt;K_x&gt; = +1.0288 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
@@ -6149,14 +6149,14 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 77.0%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601169987715 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7823 &lt;K_x&gt; = +0.3231 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+1    : 60.6%
 T00 ERR ...
-T00 ERR ...   S =    6 Omega = +14.637446478204 eV  lamdba = +84.71 nm &lt;FT&gt; = +22.8480 &lt;K_x&gt; = +0.2778 &lt;K_d&gt; = -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 ...   S =    6 Omega = +14.637446478203 eV  lamdba = +84.71 nm &lt;FT&gt; = +22.8480 &lt;K_x&gt; = +0.2778 &lt;K_d&gt; = -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   -&gt; LUMO+2    : 55.6%
 T00 ERR ...
-T00 ERR ...   S =    7 Omega = +14.990749664800 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8543 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -8.5701
+T00 ERR ...   S =    7 Omega = +14.990749664799 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8543 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -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 &lt;FT&gt; = +22.9067 &lt;K_x&gt; = +0.6671 &lt;K_d&gt; = -8.5591
@@ -6170,42 +6170,42 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =   10 Omega = +16.031813694298 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2797 &lt;K_d&gt; = -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 ... 2024-2-1 4:56:1 BSE calculation took 0.018293459 seconds.
-T00 ERR ... 2024-2-1 4:56:1 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:57:6 BSE calculation took 0.018354201 seconds.
+T00 ERR ... 2024-2-1 10:57:6 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:56:1 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:57:6 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:56:1 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:56:1 CG: #iterations: 2, estimated error: 2.73665623658e-05
+T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:6 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:57:6 CG: #iterations: 2, estimated error: 2.73665623748e-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 ... 2024-2-1 4:56:1 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:56:1 Writing checkpoint to checkpoint_iter_8.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497925e-06 RMS Dmat=0.000301043846 MaxDmat=0.00173324349
-T00 ERR ... 2024-2-1 4:56:1 Region:polarregion 1 is converged deltaE=3.112542538e-06
-T00 ERR ... 2024-2-1 4:56:1 --Total Energy all regions -39.72068217
-T00 ERR ... 2024-2-1 4:56:1 --Inter Region SCF Iteration 9 of 50
-T00 ERR ... 2024-2-1 4:56:1 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:6 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:57:6 Writing checkpoint to checkpoint_iter_8.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418498003e-06 RMS Dmat=0.0003010438461 MaxDmat=0.001733243491
+T00 ERR ... 2024-2-1 10:57:6 Region:polarregion 1 is converged deltaE=3.11254254e-06
+T00 ERR ... 2024-2-1 10:57:6 --Total Energy all regions -39.72068217
+T00 ERR ... 2024-2-1 10:57:6 --Inter Region SCF Iteration 9 of 50
+T00 ERR ... 2024-2-1 10:57:6 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:56:1 Using 2 threads
-T00 ERR ... 2024-2-1 4:56:1 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:6 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:6 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 ... 2024-2-1 4:56:1 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:56:1 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:56:1 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:56:1 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:56:1 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:56:1 Convergence Options:
+T00 ERR ... 2024-2-1 10:57:6 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:57:6 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:57:6 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:57:6 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:57:6 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:57:6 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -6215,10 +6215,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:56:1 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:56:1 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:56:1 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:56:1 1350 External sites
+T00 ERR ... 2024-2-1 10:57:6 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:57:6 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:57:6 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:57:6 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
@@ -6272,74 +6272,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:1 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:56:1 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:56:1 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:56:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:56:1 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:56:1 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:56:2 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:56:2 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:57:6 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:57:6 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:57:6 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:57:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:6 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:57:6 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:57:7 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:57:7 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:2 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.145662034
-T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.219656569436
-T00 ERR ... 2024-2-1 4:56:2 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:2 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.1815804354
-T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.128764126109
-T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.035918401391
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:2 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.1980546609
-T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.0793380627148
-T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.0164742255418
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:2 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.2287153768
-T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.0296186506909
-T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.0306607158465
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:2 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.2286074947
-T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.0311986969051
-T00 ERR ... 2024-2-1 4:56:2 Delta Etot 0.000107882067439
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:2 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.2309588254
-T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.00031894744451
-T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.00235133068766
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:2 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590803
-T00 ERR ... 2024-2-1 4:56:3 DIIs error 2.0431589475e-05
-T00 ERR ... 2024-2-1 4:56:3 Delta Etot -2.54895965668e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:3 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590805
-T00 ERR ... 2024-2-1 4:56:3 DIIs error 1.08205769809e-05
-T00 ERR ... 2024-2-1 4:56:3 Delta Etot -2.43019826485e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:3 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590809
-T00 ERR ... 2024-2-1 4:56:3 DIIs error 3.4975992219e-06
-T00 ERR ... 2024-2-1 4:56:3 Delta Etot -3.88972409837e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:3 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590809
-T00 ERR ... 2024-2-1 4:56:3 DIIs error 9.09315466686e-07
-T00 ERR ... 2024-2-1 4:56:3 Delta Etot -4.52189397038e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:3 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.230959081
-T00 ERR ... 2024-2-1 4:56:3 DIIs error 1.36308101777e-09
-T00 ERR ... 2024-2-1 4:56:3 Delta Etot -3.01980662698e-12
-T00 ERR ... 2024-2-1 4:56:3 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36308102e-09
-T00 ERR ... 2024-2-1 4:56:3 Final Single Point Energy -40.230959081 Ha
-T00 ERR ... 2024-2-1 4:56:3 Final Local Exc contribution -5.18429663115 Ha
-T00 ERR ... 2024-2-1 4:56:3 Final Non Local Ex contribution -1.63926628975 Ha
+T00 ERR ... 2024-2-1 10:57:7 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:57:7 Total Energy -40.145662034
+T00 ERR ... 2024-2-1 10:57:7 DIIs error 0.219656569436
+T00 ERR ... 2024-2-1 10:57:7 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:7 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:57:7 Total Energy -40.1815804354
+T00 ERR ... 2024-2-1 10:57:7 DIIs error 0.128764126109
+T00 ERR ... 2024-2-1 10:57:7 Delta Etot -0.035918401391
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:7 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:57:7 Total Energy -40.1980546609
+T00 ERR ... 2024-2-1 10:57:7 DIIs error 0.0793380627148
+T00 ERR ... 2024-2-1 10:57:7 Delta Etot -0.0164742255418
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:7 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2287153768
+T00 ERR ... 2024-2-1 10:57:8 DIIs error 0.0296186506909
+T00 ERR ... 2024-2-1 10:57:8 Delta Etot -0.0306607158465
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:8 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2286074947
+T00 ERR ... 2024-2-1 10:57:8 DIIs error 0.0311986969051
+T00 ERR ... 2024-2-1 10:57:8 Delta Etot 0.000107882067461
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:8 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309588254
+T00 ERR ... 2024-2-1 10:57:8 DIIs error 0.000318947444581
+T00 ERR ... 2024-2-1 10:57:8 Delta Etot -0.0023513306878
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:8 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590803
+T00 ERR ... 2024-2-1 10:57:8 DIIs error 2.04315894887e-05
+T00 ERR ... 2024-2-1 10:57:8 Delta Etot -2.54895851981e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:8 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590805
+T00 ERR ... 2024-2-1 10:57:8 DIIs error 1.08205770034e-05
+T00 ERR ... 2024-2-1 10:57:8 Delta Etot -2.43048248194e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:8 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590809
+T00 ERR ... 2024-2-1 10:57:8 DIIs error 3.49759927458e-06
+T00 ERR ... 2024-2-1 10:57:8 Delta Etot -3.88943988128e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:8 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590809
+T00 ERR ... 2024-2-1 10:57:8 DIIs error 9.09315489352e-07
+T00 ERR ... 2024-2-1 10:57:8 Delta Etot -4.52331505585e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:8 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.230959081
+T00 ERR ... 2024-2-1 10:57:8 DIIs error 1.36308694222e-09
+T00 ERR ... 2024-2-1 10:57:8 Delta Etot -3.07665004584e-12
+T00 ERR ... 2024-2-1 10:57:8 Total Energy has converged to -3.07665005e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36308694e-09
+T00 ERR ... 2024-2-1 10:57:8 Final Single Point Energy -40.230959081 Ha
+T00 ERR ... 2024-2-1 10:57:8 Final Local Exc contribution -5.18429663115 Ha
+T00 ERR ... 2024-2-1 10:57:8 Final Non Local Ex contribution -1.63926628975 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479486478
@@ -6359,17 +6359,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904231683
 T00 ERR ...     15      0   +1.0921195357
 T00 ERR ...     16      0   +1.7121078357
-T00 ERR ... 2024-2-1 4:56:3 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:57:8 Electric Dipole is[e*bohr]:
                  dx=0.0193606710084
                  dy=0.0353547140009
                  dz=-0.0142953891773
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:56:3 DFT calculation took 1.7815127 seconds.
-T00 ERR ... 2024-2-1 4:56:3 RPA level range [0:16]
-T00 ERR ... 2024-2-1 4:56:3 GW  level range [0:16]
-T00 ERR ... 2024-2-1 4:56:3 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-2-1 10:57:8 DFT calculation took 1.87883036 seconds.
+T00 ERR ... 2024-2-1 10:57:8 RPA level range [0:16]
+T00 ERR ... 2024-2-1 10:57:8 GW  level range [0:16]
+T00 ERR ... 2024-2-1 10:57:8 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:56:3 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-2-1 10:57:8 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
@@ -6384,26 +6384,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:56:3 Using 2 threads
-T00 ERR ... 2024-2-1 4:56:3 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:56:3 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:57:8 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:8 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:8 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 ... 2024-2-1 4:56:3 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:56:3 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:56:3 Filled DFT Basis of size 17
-T00 ERR ... 2024-2-1 4:56:3 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:56:3 Filled Auxbasis of size 104
-T00 ERR ... 2024-2-1 4:56:3 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:56:3 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:56:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:56:3 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:56:3 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:56:3 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:56:3 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:57:8 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:57:8 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:57:8 Filled DFT Basis of size 17
+T00 ERR ... 2024-2-1 10:57:8 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:57:8 Filled Auxbasis of size 104
+T00 ERR ... 2024-2-1 10:57:8 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:8 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:8 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:57:8 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:57:8 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:57:8 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
@@ -6423,8 +6423,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:3 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:56:3 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:57:8 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:57:8 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
@@ -6443,31 +6443,31 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:3 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:56:3 GW calculation took 0.130508382 seconds.
-T00 ERR ... 2024-2-1 4:56:3 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:56:3 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:56:3 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:56:3 DPR Correction
-T00 ERR ... 2024-2-1 4:56:3 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:56:3 iter        Search Space    Norm
-T00 ERR ... 2024-2-1 4:56:3    0           20    1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:56:3    1           35    1.41e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:56:3    2           50    8.59e-04        10.00% converged
-T00 ERR ... 2024-2-1 4:56:3    3           62    2.81e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:56:3 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:56:3-----------------------------------
-T00 ERR ... 2024-2-1 4:56:3- Davidson ran for 0.007471172secs.
-T00 ERR ... 2024-2-1 4:56:3-----------------------------------
-T00 ERR ... 2024-2-1 4:56:3 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:57:8 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:57:8 GW calculation took 0.138532474 seconds.
+T00 ERR ... 2024-2-1 10:57:8 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:57:8 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:8 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:8 DPR Correction
+T00 ERR ... 2024-2-1 10:57:8 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:8 iter       Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:8    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:8    1           35   1.41e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:8    2           50   8.59e-04        10.00% converged
+T00 ERR ... 2024-2-1 10:57:8    3           62   2.81e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:8 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:8-----------------------------------
+T00 ERR ... 2024-2-1 10:57:8- Davidson ran for 0.007512623secs.
+T00 ERR ... 2024-2-1 10:57:8-----------------------------------
+T00 ERR ... 2024-2-1 10:57:8 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.590450210929 eV  lamdba = +106.98 nm &lt;FT&gt; = +22.7900 &lt;K_d&gt; = -11.1996
+T00 ERR ...   T =    1 Omega = +11.590450210928 eV  lamdba = +106.98 nm &lt;FT&gt; = +22.7900 &lt;K_d&gt; = -11.1996
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.768436915408 eV  lamdba = +105.37 nm &lt;FT&gt; = +22.9507 &lt;K_d&gt; = -11.1823
 T00 ERR ...
 T00 ERR ...   T =    3 Omega = +11.827074595569 eV  lamdba = +104.84 nm &lt;FT&gt; = +22.4832 &lt;K_d&gt; = -10.6561
 T00 ERR ...
-T00 ERR ...   T =    4 Omega = +11.875195227654 eV  lamdba = +104.42 nm &lt;FT&gt; = +22.4500 &lt;K_d&gt; = -10.5748
+T00 ERR ...   T =    4 Omega = +11.875195227655 eV  lamdba = +104.42 nm &lt;FT&gt; = +22.4500 &lt;K_d&gt; = -10.5748
 T00 ERR ...
 T00 ERR ...   T =    5 Omega = +13.656657594868 eV  lamdba = +90.80 nm &lt;FT&gt; = +22.2470 &lt;K_d&gt; = -8.5903
 T00 ERR ...
@@ -6483,21 +6483,21 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   T =   10 Omega = +14.374676546668 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8660 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.1%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:3 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:56:3 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:56:3 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:56:3 DPR Correction
-T00 ERR ... 2024-2-1 4:56:3 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:56:3 iter        Search Space    Norm
-T00 ERR ... 2024-2-1 4:56:3    0           20    1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:56:3    1           35    1.29e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:56:3    2           50    9.32e-04        40.00% converged
-T00 ERR ... 2024-2-1 4:56:3    3           61    3.38e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:56:3 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:56:3-----------------------------------
-T00 ERR ... 2024-2-1 4:56:3- Davidson ran for 0.008286308secs.
-T00 ERR ... 2024-2-1 4:56:3-----------------------------------
-T00 ERR ... 2024-2-1 4:56:3 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:57:8 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:57:8 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:8 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:8 DPR Correction
+T00 ERR ... 2024-2-1 10:57:8 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:8 iter       Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:8    0           20   1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:8    1           35   1.29e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:8    2           50   9.32e-04        40.00% converged
+T00 ERR ... 2024-2-1 10:57:8    3           61   3.38e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:8 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:8-----------------------------------
+T00 ERR ... 2024-2-1 10:57:8- Davidson ran for 0.00840619secs.
+T00 ERR ... 2024-2-1 10:57:8-----------------------------------
+T00 ERR ... 2024-2-1 10:57:8 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838549782372 eV  lamdba = +89.60 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9776 &lt;K_d&gt; = -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
@@ -6516,11 +6516,11 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 77.0%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601152862158 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7822 &lt;K_x&gt; = +0.3232 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+1    : 60.6%
 T00 ERR ...
 T00 ERR ...   S =    6 Omega = +14.637499005976 eV  lamdba = +84.71 nm &lt;FT&gt; = +22.8481 &lt;K_x&gt; = +0.2777 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+2    : 55.6%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.990772476224 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8543 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -8.5701
@@ -6537,42 +6537,42 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =   10 Omega = +16.031811994955 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2797 &lt;K_d&gt; = -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 ... 2024-2-1 4:56:3 BSE calculation took 0.018295633 seconds.
-T00 ERR ... 2024-2-1 4:56:3 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:57:8 BSE calculation took 0.018570259 seconds.
+T00 ERR ... 2024-2-1 10:57:8 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:56:3 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:57:8 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:57:8 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:56:3 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:56:3 CG: #iterations: 1, estimated error: 4.81073266842e-05
+T00 ERR ... 2024-2-1 10:57:9 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:9 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:57:9 CG: #iterations: 1, estimated error: 4.81073266898e-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 ... 2024-2-1 4:56:3 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:56:3 Writing checkpoint to checkpoint_iter_9.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.12469431e-06 RMS Dmat=0.0001436156627 MaxDmat=0.00082678158
-T00 ERR ... 2024-2-1 4:56:3 Region:polarregion 1 is converged deltaE=1.453495101e-06
-T00 ERR ... 2024-2-1 4:56:3 --Total Energy all regions -39.7206776
-T00 ERR ... 2024-2-1 4:56:3 --Inter Region SCF Iteration 10 of 50
-T00 ERR ... 2024-2-1 4:56:3 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:9 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:57:9 Writing checkpoint to checkpoint_iter_9.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694175e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815799
+T00 ERR ... 2024-2-1 10:57:9 Region:polarregion 1 is converged deltaE=1.453495101e-06
+T00 ERR ... 2024-2-1 10:57:9 --Total Energy all regions -39.7206776
+T00 ERR ... 2024-2-1 10:57:9 --Inter Region SCF Iteration 10 of 50
+T00 ERR ... 2024-2-1 10:57:9 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:57:9 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:57:9 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:56:3 Using 2 threads
-T00 ERR ... 2024-2-1 4:56:3 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:9 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:9 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 ... 2024-2-1 4:56:3 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:56:3 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:56:3 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:56:3 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:56:3 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:56:3 Convergence Options:
+T00 ERR ... 2024-2-1 10:57:9 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:57:9 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:57:9 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:57:9 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:57:9 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:57:9 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -6582,10 +6582,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:56:3 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:56:3 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:56:3 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:56:3 1350 External sites
+T00 ERR ... 2024-2-1 10:57:9 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:57:9 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:57:9 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:57:9 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
@@ -6639,74 +6639,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:4 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:56:4 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:56:4 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:56:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:56:4 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:56:4 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:56:4 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:56:4 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:57:9 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:57:9 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:57:9 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:57:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:9 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:57:9 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:57:10 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:57:10 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:4 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:56:4 Total Energy -40.1456604338
-T00 ERR ... 2024-2-1 4:56:4 DIIs error 0.219656568785
-T00 ERR ... 2024-2-1 4:56:4 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:4 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.1815788354
-T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.128764126716
-T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.035918401647
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:5 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.1980530614
-T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.0793380631784
-T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.0164742259409
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:5 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2287137776
-T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.0296185989468
-T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.0306607162725
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:5 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2286058958
-T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.0311986456688
-T00 ERR ... 2024-2-1 4:56:5 Delta Etot 0.000107881870235
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:5 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309572264
-T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.000318946537659
-T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.0023513306173
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:5 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309574813
-T00 ERR ... 2024-2-1 4:56:5 DIIs error 2.04304566871e-05
-T00 ERR ... 2024-2-1 4:56:5 Delta Etot -2.54895027751e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:5 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309574815
-T00 ERR ... 2024-2-1 4:56:5 DIIs error 1.08204648148e-05
-T00 ERR ... 2024-2-1 4:56:5 Delta Etot -2.42984299348e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:5 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309574819
-T00 ERR ... 2024-2-1 4:56:5 DIIs error 3.49909565116e-06
-T00 ERR ... 2024-2-1 4:56:5 Delta Etot -3.88915566418e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:5 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.230957482
-T00 ERR ... 2024-2-1 4:56:5 DIIs error 9.09400775388e-07
-T00 ERR ... 2024-2-1 4:56:5 Delta Etot -4.52686776953e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:5 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.230957482
-T00 ERR ... 2024-2-1 4:56:5 DIIs error 1.36295116356e-09
-T00 ERR ... 2024-2-1 4:56:5 Delta Etot -3.11217718263e-12
-T00 ERR ... 2024-2-1 4:56:5 Total Energy has converged to -3.11217718e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36295116e-09
-T00 ERR ... 2024-2-1 4:56:5 Final Single Point Energy -40.230957482 Ha
-T00 ERR ... 2024-2-1 4:56:5 Final Local Exc contribution -5.18429662622 Ha
-T00 ERR ... 2024-2-1 4:56:5 Final Non Local Ex contribution -1.63926628795 Ha
+T00 ERR ... 2024-2-1 10:57:10 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.1456604338
+T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.219656568785
+T00 ERR ... 2024-2-1 10:57:10 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:10 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.1815788354
+T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.128764126716
+T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.0359184016469
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:10 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.1980530614
+T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.0793380631784
+T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.016474225941
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:10 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2287137776
+T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.0296185989468
+T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.0306607162725
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:10 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2286058958
+T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.0311986456688
+T00 ERR ... 2024-2-1 10:57:10 Delta Etot 0.000107881870179
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:10 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309572264
+T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.000318946537718
+T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.00235133061724
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:10 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309574813
+T00 ERR ... 2024-2-1 10:57:10 DIIs error 2.04304566759e-05
+T00 ERR ... 2024-2-1 10:57:10 Delta Etot -2.54895056173e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:10 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309574815
+T00 ERR ... 2024-2-1 10:57:10 DIIs error 1.08204648209e-05
+T00 ERR ... 2024-2-1 10:57:10 Delta Etot -2.42977193921e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:10 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309574819
+T00 ERR ... 2024-2-1 10:57:10 DIIs error 3.49909563606e-06
+T00 ERR ... 2024-2-1 10:57:10 Delta Etot -3.88929777273e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:10 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:57:11 Total Energy -40.230957482
+T00 ERR ... 2024-2-1 10:57:11 DIIs error 9.09400752493e-07
+T00 ERR ... 2024-2-1 10:57:11 Delta Etot -4.52473614132e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:11 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:57:11 Total Energy -40.230957482
+T00 ERR ... 2024-2-1 10:57:11 DIIs error 1.36294442679e-09
+T00 ERR ... 2024-2-1 10:57:11 Delta Etot -3.07665004584e-12
+T00 ERR ... 2024-2-1 10:57:11 Total Energy has converged to -3.07665005e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294443e-09
+T00 ERR ... 2024-2-1 10:57:11 Final Single Point Energy -40.230957482 Ha
+T00 ERR ... 2024-2-1 10:57:11 Final Local Exc contribution -5.18429662622 Ha
+T00 ERR ... 2024-2-1 10:57:11 Final Non Local Ex contribution -1.63926628795 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479484809
@@ -6726,17 +6726,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904252837
 T00 ERR ...     15      0   +1.0921194365
 T00 ERR ...     16      0   +1.7121080246
-T00 ERR ... 2024-2-1 4:56:5 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:57:11 Electric Dipole is[e*bohr]:
                  dx=0.0193908901714
                  dy=0.0353579235205
                  dz=-0.0142991897414
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:56:5 DFT calculation took 1.78841876 seconds.
-T00 ERR ... 2024-2-1 4:56:5 RPA level range [0:16]
-T00 ERR ... 2024-2-1 4:56:5 GW  level range [0:16]
-T00 ERR ... 2024-2-1 4:56:5 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-2-1 10:57:11 DFT calculation took 1.881531967 seconds.
+T00 ERR ... 2024-2-1 10:57:11 RPA level range [0:16]
+T00 ERR ... 2024-2-1 10:57:11 GW  level range [0:16]
+T00 ERR ... 2024-2-1 10:57:11 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:56:5 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-2-1 10:57:11 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -6751,26 +6751,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:56:5 Using 2 threads
-T00 ERR ... 2024-2-1 4:56:5 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:56:5 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:57:11 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:11 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:11 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2024-2-1 4:56:5 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:56:5 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:56:5 Filled DFT Basis of size 17
-T00 ERR ... 2024-2-1 4:56:5 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:56:5 Filled Auxbasis of size 104
-T00 ERR ... 2024-2-1 4:56:5 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:56:5 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:56:5 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:56:5 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:56:5 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:56:5 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:56:5 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:57:11 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:57:11 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:57:11 Filled DFT Basis of size 17
+T00 ERR ... 2024-2-1 10:57:11 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:57:11 Filled Auxbasis of size 104
+T00 ERR ... 2024-2-1 10:57:11 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:11 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:11 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:57:11 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:57:11 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:57:11 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
@@ -6790,8 +6790,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:5 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:56:5 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:57:11 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:57:11 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784
 T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557
@@ -6810,29 +6810,29 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:5 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:56:5 GW calculation took 0.135238184 seconds.
-T00 ERR ... 2024-2-1 4:56:5 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:56:5 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:56:5 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:56:5 DPR Correction
-T00 ERR ... 2024-2-1 4:56:5 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:56:5 iter        Search Space    Norm
-T00 ERR ... 2024-2-1 4:56:5    0           20    1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:56:5    1           35    1.41e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:56:5    2           50    8.59e-04        10.00% converged
-T00 ERR ... 2024-2-1 4:56:5    3           62    2.81e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:56:5 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:56:5-----------------------------------
-T00 ERR ... 2024-2-1 4:56:5- Davidson ran for 0.008685261secs.
-T00 ERR ... 2024-2-1 4:56:5-----------------------------------
-T00 ERR ... 2024-2-1 4:56:5 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:57:11 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:57:11 GW calculation took 0.138343589 seconds.
+T00 ERR ... 2024-2-1 10:57:11 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:57:11 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:11 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:11 DPR Correction
+T00 ERR ... 2024-2-1 10:57:11 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:11 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:11    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:11    1           35          1.41e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:11    2           50          8.59e-04        10.00% converged
+T00 ERR ... 2024-2-1 10:57:11    3           62          2.81e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:11 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:11-----------------------------------
+T00 ERR ... 2024-2-1 10:57:11- Davidson ran for 0.007757408secs.
+T00 ERR ... 2024-2-1 10:57:11-----------------------------------
+T00 ERR ... 2024-2-1 10:57:11 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.590378251002 eV  lamdba = +106.99 nm &lt;FT&gt; = +22.7898 &lt;K_d&gt; = -11.1995
 T00 ERR ...
-T00 ERR ...   T =    2 Omega = +11.768459600268 eV  lamdba = +105.37 nm &lt;FT&gt; = +22.9507 &lt;K_d&gt; = -11.1823
+T00 ERR ...   T =    2 Omega = +11.768459600269 eV  lamdba = +105.37 nm &lt;FT&gt; = +22.9507 &lt;K_d&gt; = -11.1823
 T00 ERR ...
-T00 ERR ...   T =    3 Omega = +11.827147917114 eV  lamdba = +104.84 nm &lt;FT&gt; = +22.4836 &lt;K_d&gt; = -10.6565
+T00 ERR ...   T =    3 Omega = +11.827147917115 eV  lamdba = +104.84 nm &lt;FT&gt; = +22.4836 &lt;K_d&gt; = -10.6565
 T00 ERR ...
 T00 ERR ...   T =    4 Omega = +11.875176908406 eV  lamdba = +104.42 nm &lt;FT&gt; = +22.4497 &lt;K_d&gt; = -10.5745
 T00 ERR ...
@@ -6842,7 +6842,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.943325046028 eV  lamdba = +88.93 nm &lt;FT&gt; = +22.3953 &lt;K_d&gt; = -8.4519
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.129617129980 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7313 &lt;K_d&gt; = -8.6017
+T00 ERR ...   T =    8 Omega = +14.129617129981 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7313 &lt;K_d&gt; = -8.6017
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.0%
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.226395150804 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8418 &lt;K_d&gt; = -8.6154
@@ -6850,32 +6850,32 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   T =   10 Omega = +14.374727953325 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8660 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.1%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:5 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:56:5 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:56:5 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:56:5 DPR Correction
-T00 ERR ... 2024-2-1 4:56:5 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:56:5 iter        Search Space    Norm
-T00 ERR ... 2024-2-1 4:56:5    0           20    1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:56:5    1           35    1.29e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:56:5    2           50    9.32e-04        40.00% converged
-T00 ERR ... 2024-2-1 4:56:5    3           61    3.38e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:56:5 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:56:5-----------------------------------
-T00 ERR ... 2024-2-1 4:56:5- Davidson ran for 0.00872232secs.
-T00 ERR ... 2024-2-1 4:56:5-----------------------------------
-T00 ERR ... 2024-2-1 4:56:5 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:57:11 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:57:11 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:11 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:11 DPR Correction
+T00 ERR ... 2024-2-1 10:57:11 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:11 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:11    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:11    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:11    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-2-1 10:57:11    3           61          3.38e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:11 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:11-----------------------------------
+T00 ERR ... 2024-2-1 10:57:11- Davidson ran for 0.008354435secs.
+T00 ERR ... 2024-2-1 10:57:11-----------------------------------
+T00 ERR ... 2024-2-1 10:57:11 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838520845897 eV  lamdba = +89.60 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9775 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899890198139 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2939 &lt;K_x&gt; = +1.0286 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
-T00 ERR ...   S =    3 Omega = +13.966235210320 eV  lamdba = +88.79 nm &lt;FT&gt; = +21.3573 &lt;K_x&gt; = +1.1860 &lt;K_d&gt; = -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 ...   S =    3 Omega = +13.966235210321 eV  lamdba = +88.79 nm &lt;FT&gt; = +21.3573 &lt;K_x&gt; = +1.1860 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551129761586 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7162 &lt;K_x&gt; = +0.3388 &lt;K_d&gt; = -8.5038
@@ -6886,60 +6886,60 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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   -&gt; LUMO+1    : 60.6%
 T00 ERR ...
-T00 ERR ...   S =    6 Omega = +14.637524140369 eV  lamdba = +84.71 nm &lt;FT&gt; = +22.8481 &lt;K_x&gt; = +0.2777 &lt;K_d&gt; = -8.4883
+T00 ERR ...   S =    6 Omega = +14.637524140370 eV  lamdba = +84.71 nm &lt;FT&gt; = +22.8481 &lt;K_x&gt; = +0.2777 &lt;K_d&gt; = -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   -&gt; LUMO+2    : 55.6%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.990787877179 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8544 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -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 ...            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 &lt;FT&gt; = +22.9068 &lt;K_x&gt; = +0.6670 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+3    : 70.5%
 T00 ERR ...
-T00 ERR ...   S =    9 Omega = +15.998976143326 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1683 &lt;K_x&gt; = +2.1885 &lt;K_d&gt; = -9.3578
+T00 ERR ...   S =    9 Omega = +15.998976143327 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1683 &lt;K_x&gt; = +2.1885 &lt;K_d&gt; = -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   -&gt; LUMO+1    : 60.5%
 T00 ERR ...
 T00 ERR ...   S =   10 Omega = +16.031815738035 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2797 &lt;K_d&gt; = -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 ... 2024-2-1 4:56:5 BSE calculation took 0.020397995 seconds.
-T00 ERR ... 2024-2-1 4:56:5 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:57:11 BSE calculation took 0.018918676 seconds.
+T00 ERR ... 2024-2-1 10:57:11 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:56:5 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:56:5 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:57:11 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:56:6 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:56:6 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:56:6 CG: #iterations: 1, estimated error: 2.35101934208e-05
+T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:11 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:57:11 CG: #iterations: 1, estimated error: 2.35101934036e-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 ... 2024-2-1 4:56:6 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:56:6 Writing checkpoint to checkpoint_iter_10.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845047e-07 RMS Dmat=6.754438202e-05 MaxDmat=0.000388275172
-T00 ERR ... 2024-2-1 4:56:6 Region:polarregion 1 is converged deltaE=7.103651365e-07
-T00 ERR ... 2024-2-1 4:56:6 --Total Energy all regions -39.72067635
-T00 ERR ... 2024-2-1 4:56:6 --Inter Region SCF Iteration 11 of 50
-T00 ERR ... 2024-2-1 4:56:6 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:56:6 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:56:6 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:11 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:57:11 Writing checkpoint to checkpoint_iter_10.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845971e-07 RMS Dmat=6.754438192e-05 MaxDmat=0.0003882751713
+T00 ERR ... 2024-2-1 10:57:11 Region:polarregion 1 is converged deltaE=7.103651352e-07
+T00 ERR ... 2024-2-1 10:57:11 --Total Energy all regions -39.72067635
+T00 ERR ... 2024-2-1 10:57:11 --Inter Region SCF Iteration 11 of 50
+T00 ERR ... 2024-2-1 10:57:11 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:56:6 Using 2 threads
-T00 ERR ... 2024-2-1 4:56:6 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:11 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:11 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-2-1 4:56:6 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:56:6 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:56:6 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:56:6 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:56:6 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:56:6 Convergence Options:
+T00 ERR ... 2024-2-1 10:57:11 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:57:11 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:57:11 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:57:11 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:57:11 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:57:11 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -6949,10 +6949,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:56:6 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:56:6 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:56:6 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:56:6 1350 External sites
+T00 ERR ... 2024-2-1 10:57:11 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:57:11 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:57:11 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:57:11 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001
@@ -7006,74 +7006,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:6 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:56:6 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:56:6 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:56:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:56:6 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:56:6 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:56:7 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:56:7 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:57:11 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:57:11 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:57:11 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:57:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:11 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:57:11 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:57:12 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:57:12 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:7 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.1456588366
-T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.219656567759
-T00 ERR ... 2024-2-1 4:56:7 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:7 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.1815772378
-T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.1287641267
-T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.0359184011559
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:7 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.1980514636
-T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.0793380633235
-T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.0164742258369
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:7 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2287121796
-T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.0296185737691
-T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.0306607159856
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:7 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2286042978
-T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.0311986208618
-T00 ERR ... 2024-2-1 4:56:7 Delta Etot 0.00010788179889
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:7 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309556284
-T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.00031894618209
-T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.00235133055182
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:7 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309558833
-T00 ERR ... 2024-2-1 4:56:7 DIIs error 2.04299058691e-05
-T00 ERR ... 2024-2-1 4:56:7 Delta Etot -2.54894743534e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:7 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309558835
-T00 ERR ... 2024-2-1 4:56:7 DIIs error 1.08204104768e-05
-T00 ERR ... 2024-2-1 4:56:7 Delta Etot -2.42941666784e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:7 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309558839
-T00 ERR ... 2024-2-1 4:56:7 DIIs error 3.49982305003e-06
-T00 ERR ... 2024-2-1 4:56:7 Delta Etot -3.88759247016e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:7 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:56:8 Total Energy -40.2309558839
-T00 ERR ... 2024-2-1 4:56:8 DIIs error 9.09442063109e-07
-T00 ERR ... 2024-2-1 4:56:8 Delta Etot -4.54178916698e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:8 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:56:8 Total Energy -40.2309558839
-T00 ERR ... 2024-2-1 4:56:8 DIIs error 1.36283073699e-09
-T00 ERR ... 2024-2-1 4:56:8 Delta Etot -2.95585778076e-12
-T00 ERR ... 2024-2-1 4:56:8 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283074e-09
-T00 ERR ... 2024-2-1 4:56:8 Final Single Point Energy -40.2309558839 Ha
-T00 ERR ... 2024-2-1 4:56:8 Final Local Exc contribution -5.18429662278 Ha
-T00 ERR ... 2024-2-1 4:56:8 Final Non Local Ex contribution -1.6392662868 Ha
+T00 ERR ... 2024-2-1 10:57:12 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:57:12 Total Energy -40.1456588366
+T00 ERR ... 2024-2-1 10:57:12 DIIs error 0.219656567759
+T00 ERR ... 2024-2-1 10:57:12 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:12 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:57:12 Total Energy -40.1815772378
+T00 ERR ... 2024-2-1 10:57:12 DIIs error 0.1287641267
+T00 ERR ... 2024-2-1 10:57:12 Delta Etot -0.0359184011559
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:12 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:57:12 Total Energy -40.1980514636
+T00 ERR ... 2024-2-1 10:57:12 DIIs error 0.0793380633235
+T00 ERR ... 2024-2-1 10:57:12 Delta Etot -0.0164742258369
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:12 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2287121796
+T00 ERR ... 2024-2-1 10:57:13 DIIs error 0.0296185737691
+T00 ERR ... 2024-2-1 10:57:13 Delta Etot -0.0306607159857
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:13 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2286042978
+T00 ERR ... 2024-2-1 10:57:13 DIIs error 0.0311986208618
+T00 ERR ... 2024-2-1 10:57:13 Delta Etot 0.000107881798989
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:13 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309556284
+T00 ERR ... 2024-2-1 10:57:13 DIIs error 0.000318946182111
+T00 ERR ... 2024-2-1 10:57:13 Delta Etot -0.00235133055176
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:13 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558832
+T00 ERR ... 2024-2-1 10:57:13 DIIs error 2.04299058543e-05
+T00 ERR ... 2024-2-1 10:57:13 Delta Etot -2.54894793272e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:13 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558835
+T00 ERR ... 2024-2-1 10:57:13 DIIs error 1.0820410449e-05
+T00 ERR ... 2024-2-1 10:57:13 Delta Etot -2.42962983066e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:13 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558839
+T00 ERR ... 2024-2-1 10:57:13 DIIs error 3.49982301906e-06
+T00 ERR ... 2024-2-1 10:57:13 Delta Etot -3.88823195863e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:13 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558839
+T00 ERR ... 2024-2-1 10:57:13 DIIs error 9.0944204671e-07
+T00 ERR ... 2024-2-1 10:57:13 Delta Etot -4.53752591056e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:13 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558839
+T00 ERR ... 2024-2-1 10:57:13 DIIs error 1.3628191665e-09
+T00 ERR ... 2024-2-1 10:57:13 Delta Etot -2.92033064397e-12
+T00 ERR ... 2024-2-1 10:57:13 Total Energy has converged to -2.92033064e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281917e-09
+T00 ERR ... 2024-2-1 10:57:13 Final Single Point Energy -40.2309558839 Ha
+T00 ERR ... 2024-2-1 10:57:13 Final Local Exc contribution -5.18429662278 Ha
+T00 ERR ... 2024-2-1 10:57:13 Final Non Local Ex contribution -1.6392662868 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479483211
@@ -7093,17 +7093,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904263813
 T00 ERR ...     15      0   +1.0921194728
 T00 ERR ...     16      0   +1.7121081955
-T00 ERR ... 2024-2-1 4:56:8 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:57:13 Electric Dipole is[e*bohr]:
                  dx=0.0194054623401
                  dy=0.035359538859
                  dz=-0.0143011207828
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:56:8 DFT calculation took 1.786513387 seconds.
-T00 ERR ... 2024-2-1 4:56:8 RPA level range [0:16]
-T00 ERR ... 2024-2-1 4:56:8 GW  level range [0:16]
-T00 ERR ... 2024-2-1 4:56:8 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-2-1 10:57:13 DFT calculation took 1.882970238 seconds.
+T00 ERR ... 2024-2-1 10:57:13 RPA level range [0:16]
+T00 ERR ... 2024-2-1 10:57:13 GW  level range [0:16]
+T00 ERR ... 2024-2-1 10:57:13 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:56:8 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-2-1 10:57:13 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -7118,26 +7118,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:56:8 Using 2 threads
-T00 ERR ... 2024-2-1 4:56:8 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:56:8 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:57:13 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:13 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:13 Molecule Coordinates [A]
 T00 ERR ...     0    C   30.3000 1.2704 5.5205
 T00 ERR ...     1    H   31.2392 1.4802 6.0301
 T00 ERR ...     2    H   30.4910 0.6554 4.6433
 T00 ERR ...     3    H   29.8500 2.2100 5.2100
 T00 ERR ...     4    H   29.6200 0.7500 6.2000
-T00 ERR ... 2024-2-1 4:56:8 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:56:8 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:56:8 Filled DFT Basis of size 17
-T00 ERR ... 2024-2-1 4:56:8 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:56:8 Filled Auxbasis of size 104
-T00 ERR ... 2024-2-1 4:56:8 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:56:8 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:56:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:56:8 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:56:8 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:56:8 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:56:8 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:57:13 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:57:13 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:57:13 Filled DFT Basis of size 17
+T00 ERR ... 2024-2-1 10:57:13 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:57:13 Filled Auxbasis of size 104
+T00 ERR ... 2024-2-1 10:57:13 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:13 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:13 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:57:13 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:57:13 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:57:13 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215514 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -7157,8 +7157,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:8 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:56:8 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:57:13 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:57:13 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783
 T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556
@@ -7177,23 +7177,23 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:8 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:56:8 GW calculation took 0.132526959 seconds.
-T00 ERR ... 2024-2-1 4:56:8 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:56:8 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:56:8 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:56:8 DPR Correction
-T00 ERR ... 2024-2-1 4:56:8 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:56:8 iter        Search Space    Norm
-T00 ERR ... 2024-2-1 4:56:8    0           20    1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:56:8    1           35    1.41e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:56:8    2           50    8.59e-04        10.00% converged
-T00 ERR ... 2024-2-1 4:56:8    3           62    2.81e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:56:8 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:56:8-----------------------------------
-T00 ERR ... 2024-2-1 4:56:8- Davidson ran for 0.007466843secs.
-T00 ERR ... 2024-2-1 4:56:8-----------------------------------
-T00 ERR ... 2024-2-1 4:56:8 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:57:13 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:57:13 GW calculation took 0.138507241 seconds.
+T00 ERR ... 2024-2-1 10:57:13 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:57:13 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:13 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:13 DPR Correction
+T00 ERR ... 2024-2-1 10:57:13 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:13 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:13    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:13    1           35          1.41e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:13    2           50          8.59e-04        10.00% converged
+T00 ERR ... 2024-2-1 10:57:13    3           62          2.81e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:13 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:13-----------------------------------
+T00 ERR ... 2024-2-1 10:57:13- Davidson ran for 0.007553077secs.
+T00 ERR ... 2024-2-1 10:57:13-----------------------------------
+T00 ERR ... 2024-2-1 10:57:13 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.590344971899 eV  lamdba = +106.99 nm &lt;FT&gt; = +22.7897 &lt;K_d&gt; = -11.1994
 T00 ERR ...
@@ -7205,11 +7205,11 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    5 Omega = +13.656575507219 eV  lamdba = +90.80 nm &lt;FT&gt; = +22.2469 &lt;K_d&gt; = -8.5903
 T00 ERR ...
-T00 ERR ...   T =    6 Omega = +13.750177897104 eV  lamdba = +90.18 nm &lt;FT&gt; = +22.2952 &lt;K_d&gt; = -8.5451
+T00 ERR ...   T =    6 Omega = +13.750177897105 eV  lamdba = +90.18 nm &lt;FT&gt; = +22.2952 &lt;K_d&gt; = -8.5451
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.943357642800 eV  lamdba = +88.93 nm &lt;FT&gt; = +22.3953 &lt;K_d&gt; = -8.4519
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.129606648007 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7313 &lt;K_d&gt; = -8.6017
+T00 ERR ...   T =    8 Omega = +14.129606648008 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7313 &lt;K_d&gt; = -8.6017
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.0%
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.226405980500 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8418 &lt;K_d&gt; = -8.6154
@@ -7217,24 +7217,24 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   T =   10 Omega = +14.374752757973 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8660 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.0%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:8 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:56:8 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:56:8 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:56:8 DPR Correction
-T00 ERR ... 2024-2-1 4:56:8 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:56:8 iter        Search Space    Norm
-T00 ERR ... 2024-2-1 4:56:8    0           20    1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:56:8    1           35    1.29e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:56:8    2           50    9.32e-04        40.00% converged
-T00 ERR ... 2024-2-1 4:56:8    3           61    3.38e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:56:8 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:56:8-----------------------------------
-T00 ERR ... 2024-2-1 4:56:8- Davidson ran for 0.008410099secs.
-T00 ERR ... 2024-2-1 4:56:8-----------------------------------
-T00 ERR ... 2024-2-1 4:56:8 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:57:13 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:57:13 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:13 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:13 DPR Correction
+T00 ERR ... 2024-2-1 10:57:13 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:13 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:13    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:13    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:13    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-2-1 10:57:13    3           61          3.38e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:13 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:13-----------------------------------
+T00 ERR ... 2024-2-1 10:57:13- Davidson ran for 0.008334508secs.
+T00 ERR ... 2024-2-1 10:57:13-----------------------------------
+T00 ERR ... 2024-2-1 10:57:13 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838506640191 eV  lamdba = +89.61 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9775 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899873480357 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2939 &lt;K_x&gt; = +1.0286 &lt;K_d&gt; = -8.4226
@@ -7245,22 +7245,22 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
-T00 ERR ...   S =    4 Omega = +14.551119373005 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7161 &lt;K_x&gt; = +0.3388 &lt;K_d&gt; = -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 ...   S =    4 Omega = +14.551119373006 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7161 &lt;K_x&gt; = +0.3388 &lt;K_d&gt; = -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   -&gt; LUMO+1    : 77.0%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601149540692 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7821 &lt;K_x&gt; = +0.3233 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+1    : 60.6%
 T00 ERR ...
 T00 ERR ...   S =    6 Omega = +14.637535725429 eV  lamdba = +84.71 nm &lt;FT&gt; = +22.8482 &lt;K_x&gt; = +0.2777 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+2    : 55.6%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.990795226243 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8544 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -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 &lt;FT&gt; = +22.9069 &lt;K_x&gt; = +0.6670 &lt;K_d&gt; = -8.5590
+T00 ERR ...   S =    8 Omega = +15.014806800725 eV  lamdba = +82.59 nm &lt;FT&gt; = +22.9069 &lt;K_x&gt; = +0.6670 &lt;K_d&gt; = -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   -&gt; LUMO+3    : 70.5%
 T00 ERR ...
@@ -7271,42 +7271,42 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =   10 Omega = +16.031817507850 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2797 &lt;K_d&gt; = -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 ... 2024-2-1 4:56:8 BSE calculation took 0.01836905 seconds.
-T00 ERR ... 2024-2-1 4:56:8 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:57:13 BSE calculation took 0.018444133 seconds.
+T00 ERR ... 2024-2-1 10:57:13 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:56:8 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:57:13 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:57:13 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:56:8 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:56:8 CG: #iterations: 1, estimated error: 1.1527491746e-05
+T00 ERR ... 2024-2-1 10:57:14 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:14 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:57:14 CG: #iterations: 1, estimated error: 1.15274917634e-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 ... 2024-2-1 4:56:8 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:56:8 Writing checkpoint to checkpoint_iter_11.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.07599066e-06 RMS Dmat=3.268857241e-05 MaxDmat=0.0001881162357
-T00 ERR ... 2024-2-1 4:56:8 Region:polarregion 1 is converged deltaE=3.385795556e-07
-T00 ERR ... 2024-2-1 4:56:8 --Total Energy all regions -39.72067494
-T00 ERR ... 2024-2-1 4:56:8 --Inter Region SCF Iteration 12 of 50
-T00 ERR ... 2024-2-1 4:56:8 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:14 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:57:14 Writing checkpoint to checkpoint_iter_11.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.07599066e-06 RMS Dmat=3.26885725e-05 MaxDmat=0.0001881162363
+T00 ERR ... 2024-2-1 10:57:14 Region:polarregion 1 is converged deltaE=3.385795562e-07
+T00 ERR ... 2024-2-1 10:57:14 --Total Energy all regions -39.72067494
+T00 ERR ... 2024-2-1 10:57:14 --Inter Region SCF Iteration 12 of 50
+T00 ERR ... 2024-2-1 10:57:14 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:57:14 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:57:14 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:56:8 Using 2 threads
-T00 ERR ... 2024-2-1 4:56:8 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:14 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:14 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 ... 2024-2-1 4:56:8 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:56:8 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:56:8 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:56:8 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:56:8 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:56:8 Convergence Options:
+T00 ERR ... 2024-2-1 10:57:14 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:57:14 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:57:14 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:57:14 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:57:14 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:57:14 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -7316,10 +7316,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:56:8 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:56:8 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:56:8 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:56:8 1350 External sites
+T00 ERR ... 2024-2-1 10:57:14 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:57:14 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:57:14 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:57:14 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
@@ -7373,74 +7373,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:8 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:56:8 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:56:8 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:56:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:56:8 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:56:8 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:56:9 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:56:9 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:57:14 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:57:14 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:57:14 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:57:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:14 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:57:14 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:57:15 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:57:15 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:9 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.1456579855
-T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.219656567285
-T00 ERR ... 2024-2-1 4:56:9 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:9 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.1815763865
-T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.128764126699
-T00 ERR ... 2024-2-1 4:56:9 Delta Etot -0.0359184009341
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:9 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.1980506123
-T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.0793380633948
-T00 ERR ... 2024-2-1 4:56:9 Delta Etot -0.0164742257932
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:9 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.2287113281
-T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.02961856188
-T00 ERR ... 2024-2-1 4:56:9 Delta Etot -0.0306607158591
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:9 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2286034464
-T00 ERR ... 2024-2-1 4:56:10 DIIs error 0.0311986091432
-T00 ERR ... 2024-2-1 4:56:10 Delta Etot 0.000107881764464
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:10 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309547769
-T00 ERR ... 2024-2-1 4:56:10 DIIs error 0.000318946011487
-T00 ERR ... 2024-2-1 4:56:10 Delta Etot -0.00235133052114
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:10 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550318
-T00 ERR ... 2024-2-1 4:56:10 DIIs error 2.04296438155e-05
-T00 ERR ... 2024-2-1 4:56:10 Delta Etot -2.54894558793e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:10 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.230955032
-T00 ERR ... 2024-2-1 4:56:10 DIIs error 1.08203845882e-05
-T00 ERR ... 2024-2-1 4:56:10 Delta Etot -2.43062459049e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:10 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550324
-T00 ERR ... 2024-2-1 4:56:10 DIIs error 3.50016892133e-06
-T00 ERR ... 2024-2-1 4:56:10 Delta Etot -3.88823195863e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:10 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550325
-T00 ERR ... 2024-2-1 4:56:10 DIIs error 9.09461794428e-07
-T00 ERR ... 2024-2-1 4:56:10 Delta Etot -4.53397319689e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:10 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550325
-T00 ERR ... 2024-2-1 4:56:10 DIIs error 1.36283088404e-09
-T00 ERR ... 2024-2-1 4:56:10 Delta Etot -3.04112290905e-12
-T00 ERR ... 2024-2-1 4:56:10 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283088e-09
-T00 ERR ... 2024-2-1 4:56:10 Final Single Point Energy -40.2309550325 Ha
-T00 ERR ... 2024-2-1 4:56:10 Final Local Exc contribution -5.18429662116 Ha
-T00 ERR ... 2024-2-1 4:56:10 Final Non Local Ex contribution -1.63926628625 Ha
+T00 ERR ... 2024-2-1 10:57:15 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.1456579855
+T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.219656567285
+T00 ERR ... 2024-2-1 10:57:15 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:15 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.1815763865
+T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.128764126699
+T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.0359184009341
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:15 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.1980506123
+T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.0793380633948
+T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.0164742257933
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:15 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2287113281
+T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.02961856188
+T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.030660715859
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:15 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2286034464
+T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.0311986091432
+T00 ERR ... 2024-2-1 10:57:15 Delta Etot 0.000107881764436
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:15 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2309547769
+T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.000318946011582
+T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.00235133052118
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:15 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2309550318
+T00 ERR ... 2024-2-1 10:57:15 DIIs error 2.04296438113e-05
+T00 ERR ... 2024-2-1 10:57:15 Delta Etot -2.54894523266e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:15 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.230955032
+T00 ERR ... 2024-2-1 10:57:15 DIIs error 1.08203845947e-05
+T00 ERR ... 2024-2-1 10:57:15 Delta Etot -2.43026931912e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:15 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2309550324
+T00 ERR ... 2024-2-1 10:57:15 DIIs error 3.50016890252e-06
+T00 ERR ... 2024-2-1 10:57:15 Delta Etot -3.88851617572e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:15 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:57:16 Total Energy -40.2309550325
+T00 ERR ... 2024-2-1 10:57:16 DIIs error 9.09461761978e-07
+T00 ERR ... 2024-2-1 10:57:16 Delta Etot -4.53184156868e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:16 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:57:16 Total Energy -40.2309550325
+T00 ERR ... 2024-2-1 10:57:16 DIIs error 1.36282852672e-09
+T00 ERR ... 2024-2-1 10:57:16 Delta Etot -3.00559577227e-12
+T00 ERR ... 2024-2-1 10:57:16 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36282853e-09
+T00 ERR ... 2024-2-1 10:57:16 Final Single Point Energy -40.2309550325 Ha
+T00 ERR ... 2024-2-1 10:57:16 Final Local Exc contribution -5.18429662116 Ha
+T00 ERR ... 2024-2-1 10:57:16 Final Non Local Ex contribution -1.63926628625 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479482359
@@ -7460,17 +7460,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904269123
 T00 ERR ...     15      0   +1.0921195005
 T00 ERR ...     16      0   +1.7121082860
-T00 ERR ... 2024-2-1 4:56:10 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:57:16 Electric Dipole is[e*bohr]:
                  dx=0.0194123783367
                  dy=0.0353603058229
-                 dz=-0.0143020631975
+                 dz=-0.0143020631976
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:56:10 DFT calculation took 1.782161779 seconds.
-T00 ERR ... 2024-2-1 4:56:10 RPA level range [0:16]
-T00 ERR ... 2024-2-1 4:56:10 GW  level range [0:16]
-T00 ERR ... 2024-2-1 4:56:10 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-2-1 10:57:16 DFT calculation took 1.883473537 seconds.
+T00 ERR ... 2024-2-1 10:57:16 RPA level range [0:16]
+T00 ERR ... 2024-2-1 10:57:16 GW  level range [0:16]
+T00 ERR ... 2024-2-1 10:57:16 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:56:10 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-2-1 10:57:16 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
@@ -7485,26 +7485,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:56:10 Using 2 threads
-T00 ERR ... 2024-2-1 4:56:10 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:56:10 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:57:16 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:16 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:16 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 ... 2024-2-1 4:56:10 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:56:10 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:56:10 Filled DFT Basis of size 17
-T00 ERR ... 2024-2-1 4:56:10 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:56:10 Filled Auxbasis of size 104
-T00 ERR ... 2024-2-1 4:56:10 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:56:10 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:56:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:56:10 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:56:10 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:56:10 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:56:10 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:57:16 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:57:16 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:57:16 Filled DFT Basis of size 17
+T00 ERR ... 2024-2-1 10:57:16 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:57:16 Filled Auxbasis of size 104
+T00 ERR ... 2024-2-1 10:57:16 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:16 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:16 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:57:16 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:57:16 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:57:16 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
@@ -7524,8 +7524,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:10 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:56:10 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:57:16 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:57:16 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
@@ -7544,23 +7544,23 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:10 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:56:10 GW calculation took 0.130529132 seconds.
-T00 ERR ... 2024-2-1 4:56:10 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:56:10 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:56:10 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:56:10 DPR Correction
-T00 ERR ... 2024-2-1 4:56:10 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:56:10 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:56:10    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:56:10    1           35   1.41e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:56:10    2           50   8.59e-04        10.00% converged
-T00 ERR ... 2024-2-1 4:56:10    3           62   2.81e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:56:10 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:56:10-----------------------------------
-T00 ERR ... 2024-2-1 4:56:10- Davidson ran for 0.007451445secs.
-T00 ERR ... 2024-2-1 4:56:10-----------------------------------
-T00 ERR ... 2024-2-1 4:56:10 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:57:16 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:57:16 GW calculation took 0.137061161 seconds.
+T00 ERR ... 2024-2-1 10:57:16 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:57:16 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:16 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:16 DPR Correction
+T00 ERR ... 2024-2-1 10:57:16 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:16 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:16    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:16    1           35          1.41e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:16    2           50          8.59e-04        10.00% converged
+T00 ERR ... 2024-2-1 10:57:16    3           62          2.81e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:16 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:16-----------------------------------
+T00 ERR ... 2024-2-1 10:57:16- Davidson ran for 0.008321312secs.
+T00 ERR ... 2024-2-1 10:57:16-----------------------------------
+T00 ERR ... 2024-2-1 10:57:16 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.590329093675 eV  lamdba = +106.99 nm &lt;FT&gt; = +22.7897 &lt;K_d&gt; = -11.1994
 T00 ERR ...
@@ -7570,7 +7570,7 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    4 Omega = +11.875163050679 eV  lamdba = +104.42 nm &lt;FT&gt; = +22.4495 &lt;K_d&gt; = -10.5744
 T00 ERR ...
-T00 ERR ...   T =    5 Omega = +13.656562725968 eV  lamdba = +90.80 nm &lt;FT&gt; = +22.2469 &lt;K_d&gt; = -8.5903
+T00 ERR ...   T =    5 Omega = +13.656562725969 eV  lamdba = +90.80 nm &lt;FT&gt; = +22.2469 &lt;K_d&gt; = -8.5903
 T00 ERR ...
 T00 ERR ...   T =    6 Omega = +13.750159183097 eV  lamdba = +90.18 nm &lt;FT&gt; = +22.2952 &lt;K_d&gt; = -8.5451
 T00 ERR ...
@@ -7581,54 +7581,54 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.226411027886 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8418 &lt;K_d&gt; = -8.6154
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +14.374764553029 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8661 &lt;K_d&gt; = -8.4913
+T00 ERR ...   T =   10 Omega = +14.374764553030 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8661 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.0%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:10 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:56:10 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:56:10 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:56:10 DPR Correction
-T00 ERR ... 2024-2-1 4:56:10 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:56:10 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:56:10    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:56:10    1           35   1.29e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:56:10    2           50   9.32e-04        40.00% converged
-T00 ERR ... 2024-2-1 4:56:10    3           61   3.38e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:56:10 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:56:10-----------------------------------
-T00 ERR ... 2024-2-1 4:56:10- Davidson ran for 0.008330801secs.
-T00 ERR ... 2024-2-1 4:56:10-----------------------------------
-T00 ERR ... 2024-2-1 4:56:10 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:57:16 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:57:16 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:16 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:16 DPR Correction
+T00 ERR ... 2024-2-1 10:57:16 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:16 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:16    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:16    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:16    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-2-1 10:57:16    3           61          3.38e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:16 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:16-----------------------------------
+T00 ERR ... 2024-2-1 10:57:16- Davidson ran for 0.008359785secs.
+T00 ERR ... 2024-2-1 10:57:16-----------------------------------
+T00 ERR ... 2024-2-1 10:57:16 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838499953470 eV  lamdba = +89.61 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9775 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899865540830 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2939 &lt;K_x&gt; = +1.0286 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.966251916704 eV  lamdba = +88.79 nm &lt;FT&gt; = +21.3573 &lt;K_x&gt; = +1.1861 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551114195996 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7161 &lt;K_x&gt; = +0.3388 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+1    : 77.0%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601148896628 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7821 &lt;K_x&gt; = +0.3234 &lt;K_d&gt; = -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   -&gt; LUMO+1    : 60.6%
 T00 ERR ...
-T00 ERR ...   S =    6 Omega = +14.637541448205 eV  lamdba = +84.71 nm &lt;FT&gt; = +22.8482 &lt;K_x&gt; = +0.2777 &lt;K_d&gt; = -8.4883
+T00 ERR ...   S =    6 Omega = +14.637541448206 eV  lamdba = +84.71 nm &lt;FT&gt; = +22.8482 &lt;K_x&gt; = +0.2777 &lt;K_d&gt; = -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   -&gt; LUMO+2    : 55.6%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.990798793286 eV  lamdba = +82.72 nm &lt;FT&gt; = +22.8544 &lt;K_x&gt; = +0.7066 &lt;K_d&gt; = -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 ...            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 = +15.014812454503 eV  lamdba = +82.59 nm &lt;FT&gt; = +22.9069 &lt;K_x&gt; = +0.6670 &lt;K_d&gt; = -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 ...   S =    8 Omega = +15.014812454504 eV  lamdba = +82.59 nm &lt;FT&gt; = +22.9069 &lt;K_x&gt; = +0.6670 &lt;K_d&gt; = -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   -&gt; LUMO+3    : 70.5%
 T00 ERR ...
 T00 ERR ...   S =    9 Omega = +15.998971734873 eV  lamdba = +77.50 nm &lt;FT&gt; = +23.1683 &lt;K_x&gt; = +2.1885 &lt;K_d&gt; = -9.3577
@@ -7638,42 +7638,42 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =   10 Omega = +16.031818467737 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2798 &lt;K_d&gt; = -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 ... 2024-2-1 4:56:10 BSE calculation took 0.018333494 seconds.
-T00 ERR ... 2024-2-1 4:56:10 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:57:16 BSE calculation took 0.019279374 seconds.
+T00 ERR ... 2024-2-1 10:57:16 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:56:10 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:56:10 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:57:16 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:56:11 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:56:11 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:56:11 CG: #iterations: 0, estimated error: 2.59639218886e-05
+T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:16 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:57:16 CG: #iterations: 0, estimated error: 2.59639219623e-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 ... 2024-2-1 4:56:11 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:56:11 Writing checkpoint to checkpoint_iter_12.hdf5
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057400057e-07 RMS Dmat=1.562126833e-05 MaxDmat=8.998903901e-05
-T00 ERR ... 2024-2-1 4:56:11 Region:polarregion 1 is converged deltaE=1.407804551e-07
-T00 ERR ... 2024-2-1 4:56:11 --Total Energy all regions -39.72067419
-T00 ERR ... 2024-2-1 4:56:11 --Inter Region SCF Iteration 13 of 50
-T00 ERR ... 2024-2-1 4:56:11 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:56:11 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-2-1 4:56:11 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:16 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:57:16 Writing checkpoint to checkpoint_iter_12.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057400199e-07 RMS Dmat=1.56212684e-05 MaxDmat=8.998903949e-05
+T00 ERR ... 2024-2-1 10:57:16 Region:polarregion 1 is converged deltaE=1.407804557e-07
+T00 ERR ... 2024-2-1 10:57:16 --Total Energy all regions -39.72067419
+T00 ERR ... 2024-2-1 10:57:16 --Inter Region SCF Iteration 13 of 50
+T00 ERR ... 2024-2-1 10:57:16 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:56:11 Using 2 threads
-T00 ERR ... 2024-2-1 4:56:11 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:16 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:16 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 ... 2024-2-1 4:56:11 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-2-1 4:56:11 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-2-1 4:56:11 Total number of electrons: 10
-T00 ERR ... 2024-2-1 4:56:11 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-2-1 4:56:11 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:56:11 Convergence Options:
+T00 ERR ... 2024-2-1 10:57:16 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-2-1 10:57:16 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-2-1 10:57:16 Total number of electrons: 10
+T00 ERR ... 2024-2-1 10:57:16 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-2-1 10:57:16 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:57:16 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -7683,10 +7683,10 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:56:11 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:56:11 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:56:11 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-2-1 4:56:11 1350 External sites
+T00 ERR ... 2024-2-1 10:57:16 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:57:16 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:57:16 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-2-1 10:57:16 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
@@ -7740,74 +7740,74 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:11 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:56:11 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-2-1 4:56:11 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:56:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:56:11 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:56:11 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:56:11 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:56:12 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:57:16 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:57:16 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-2-1 10:57:16 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:57:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:16 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:57:16 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:57:17 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:57:17 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:12 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.1456570578
-T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.219656567344
-T00 ERR ... 2024-2-1 4:56:12 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:12 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.1815754588
-T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.128764126813
-T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.0359184010677
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:12 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.1980496847
-T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.0793380634538
-T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.0164742258849
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:12 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2287104007
-T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.0296185567801
-T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.0306607159878
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:12 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.228602519
-T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.0311986040824
-T00 ERR ... 2024-2-1 4:56:12 Delta Etot 0.000107881740568
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:12 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309538495
-T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.000318945907414
-T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.00235133051968
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:12 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541044
-T00 ERR ... 2024-2-1 4:56:12 DIIs error 2.04295313205e-05
-T00 ERR ... 2024-2-1 4:56:12 Delta Etot -2.54894409579e-07
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:12 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541046
-T00 ERR ... 2024-2-1 4:56:12 DIIs error 1.08203733928e-05
-T00 ERR ... 2024-2-1 4:56:12 Delta Etot -2.42984299348e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:12 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.230954105
-T00 ERR ... 2024-2-1 4:56:12 DIIs error 3.50031743011e-06
-T00 ERR ... 2024-2-1 4:56:12 Delta Etot -3.88880039282e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:12 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541051
-T00 ERR ... 2024-2-1 4:56:12 DIIs error 9.09470111915e-07
-T00 ERR ... 2024-2-1 4:56:12 Delta Etot -4.53397319689e-11
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:12 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541051
-T00 ERR ... 2024-2-1 4:56:12 DIIs error 1.36281516267e-09
-T00 ERR ... 2024-2-1 4:56:12 Delta Etot -2.99849034491e-12
-T00 ERR ... 2024-2-1 4:56:12 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281516e-09
-T00 ERR ... 2024-2-1 4:56:12 Final Single Point Energy -40.2309541051 Ha
-T00 ERR ... 2024-2-1 4:56:12 Final Local Exc contribution -5.18429662085 Ha
-T00 ERR ... 2024-2-1 4:56:12 Final Non Local Ex contribution -1.63926628612 Ha
+T00 ERR ... 2024-2-1 10:57:17 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:57:17 Total Energy -40.1456570578
+T00 ERR ... 2024-2-1 10:57:17 DIIs error 0.219656567344
+T00 ERR ... 2024-2-1 10:57:17 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:17 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:57:17 Total Energy -40.1815754588
+T00 ERR ... 2024-2-1 10:57:17 DIIs error 0.128764126813
+T00 ERR ... 2024-2-1 10:57:17 Delta Etot -0.0359184010677
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:17 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:57:17 Total Energy -40.1980496847
+T00 ERR ... 2024-2-1 10:57:17 DIIs error 0.0793380634538
+T00 ERR ... 2024-2-1 10:57:17 Delta Etot -0.016474225885
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:17 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2287104007
+T00 ERR ... 2024-2-1 10:57:18 DIIs error 0.0296185567801
+T00 ERR ... 2024-2-1 10:57:18 Delta Etot -0.0306607159878
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:18 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.228602519
+T00 ERR ... 2024-2-1 10:57:18 DIIs error 0.0311986040824
+T00 ERR ... 2024-2-1 10:57:18 Delta Etot 0.000107881740625
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:18 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309538495
+T00 ERR ... 2024-2-1 10:57:18 DIIs error 0.000318945907537
+T00 ERR ... 2024-2-1 10:57:18 Delta Etot -0.00235133051964
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:18 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541044
+T00 ERR ... 2024-2-1 10:57:18 DIIs error 2.04295312962e-05
+T00 ERR ... 2024-2-1 10:57:18 Delta Etot -2.54894445106e-07
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:18 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541046
+T00 ERR ... 2024-2-1 10:57:18 DIIs error 1.0820373355e-05
+T00 ERR ... 2024-2-1 10:57:18 Delta Etot -2.43034037339e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:18 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.230954105
+T00 ERR ... 2024-2-1 10:57:18 DIIs error 3.5003173656e-06
+T00 ERR ... 2024-2-1 10:57:18 Delta Etot -3.88901355564e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:18 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541051
+T00 ERR ... 2024-2-1 10:57:18 DIIs error 9.09470050537e-07
+T00 ERR ... 2024-2-1 10:57:18 Delta Etot -4.53113102594e-11
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:57:18 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541051
+T00 ERR ... 2024-2-1 10:57:18 DIIs error 1.36278524813e-09
+T00 ERR ... 2024-2-1 10:57:18 Delta Etot -3.04112290905e-12
+T00 ERR ... 2024-2-1 10:57:18 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36278525e-09
+T00 ERR ... 2024-2-1 10:57:18 Final Single Point Energy -40.2309541051 Ha
+T00 ERR ... 2024-2-1 10:57:18 Final Local Exc contribution -5.18429662085 Ha
+T00 ERR ... 2024-2-1 10:57:18 Final Non Local Ex contribution -1.63926628612 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479481419
@@ -7827,17 +7827,17 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...     14      0   +1.0904272018
 T00 ERR ...     15      0   +1.0921195649
 T00 ERR ...     16      0   +1.7121083820
-T00 ERR ... 2024-2-1 4:56:12 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:57:18 Electric Dipole is[e*bohr]:
                  dx=0.0194153826546
                  dy=0.0353605995109
                  dz=-0.0143024467086
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:56:12 DFT calculation took 1.783717169 seconds.
-T00 ERR ... 2024-2-1 4:56:12 RPA level range [0:16]
-T00 ERR ... 2024-2-1 4:56:12 GW  level range [0:16]
-T00 ERR ... 2024-2-1 4:56:12 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-2-1 10:57:18 DFT calculation took 1.884280232 seconds.
+T00 ERR ... 2024-2-1 10:57:18 RPA level range [0:16]
+T00 ERR ... 2024-2-1 10:57:18 GW  level range [0:16]
+T00 ERR ... 2024-2-1 10:57:18 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:56:12 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-2-1 10:57:18 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
@@ -7852,26 +7852,26 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:56:12 Using 2 threads
-T00 ERR ... 2024-2-1 4:56:12 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:56:12 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:57:18 Using 2 threads
+T00 ERR ... 2024-2-1 10:57:18 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:57:18 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 ... 2024-2-1 4:56:12 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:56:12 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:56:12 Filled DFT Basis of size 17
-T00 ERR ... 2024-2-1 4:56:12 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:56:12 Filled Auxbasis of size 104
-T00 ERR ... 2024-2-1 4:56:12 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:56:12 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:56:12 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:56:13 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:56:13 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:56:13 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:56:13 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:57:18 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:57:18 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:57:18 Filled DFT Basis of size 17
+T00 ERR ... 2024-2-1 10:57:18 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:57:18 Filled Auxbasis of size 104
+T00 ERR ... 2024-2-1 10:57:18 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:18 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:57:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:57:18 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:57:18 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:57:18 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:57:18 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
@@ -7891,8 +7891,8 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:13 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:56:13 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:57:18 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:57:18 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
@@ -7911,25 +7911,25 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 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 ... 2024-2-1 4:56:13 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:56:13 GW calculation took 0.129787007 seconds.
-T00 ERR ... 2024-2-1 4:56:13 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:56:13 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:56:13 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:56:13 DPR Correction
-T00 ERR ... 2024-2-1 4:56:13 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:56:13 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:56:13    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:56:13    1           35   1.41e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:56:13    2           50   8.59e-04        10.00% converged
-T00 ERR ... 2024-2-1 4:56:13    3           62   2.81e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:56:13 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:56:13-----------------------------------
-T00 ERR ... 2024-2-1 4:56:13- Davidson ran for 0.007454772secs.
-T00 ERR ... 2024-2-1 4:56:13-----------------------------------
-T00 ERR ... 2024-2-1 4:56:13 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:57:18 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:57:18 GW calculation took 0.136376533 seconds.
+T00 ERR ... 2024-2-1 10:57:18 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:57:18 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:18 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:18 DPR Correction
+T00 ERR ... 2024-2-1 10:57:18 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:18 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:18    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:18    1           35          1.41e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:18    2           50          8.59e-04        10.00% converged
+T00 ERR ... 2024-2-1 10:57:18    3           62          2.81e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:18 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:18-----------------------------------
+T00 ERR ... 2024-2-1 10:57:18- Davidson ran for 0.00745411secs.
+T00 ERR ... 2024-2-1 10:57:18-----------------------------------
+T00 ERR ... 2024-2-1 10:57:18 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.590322009247 eV  lamdba = +106.99 nm &lt;FT&gt; = +22.7896 &lt;K_d&gt; = -11.1994
+T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm &lt;FT&gt; = +22.7896 &lt;K_d&gt; = -11.1994
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.768478789870 eV  lamdba = +105.37 nm &lt;FT&gt; = +22.9508 &lt;K_d&gt; = -11.1824
 T00 ERR ...
@@ -7939,48 +7939,48 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =    5 Omega = +13.656557401560 eV  lamdba = +90.80 nm &lt;FT&gt; = +22.2469 &lt;K_d&gt; = -8.5903
 T00 ERR ...
-T00 ERR ...   T =    6 Omega = +13.750151204387 eV  lamdba = +90.18 nm &lt;FT&gt; = +22.2952 &lt;K_d&gt; = -8.5451
+T00 ERR ...   T =    6 Omega = +13.750151204386 eV  lamdba = +90.18 nm &lt;FT&gt; = +22.2952 &lt;K_d&gt; = -8.5451
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.943379288664 eV  lamdba = +88.93 nm &lt;FT&gt; = +22.3953 &lt;K_d&gt; = -8.4519
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.129599168816 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7313 &lt;K_d&gt; = -8.6017
+T00 ERR ...   T =    8 Omega = +14.129599168817 eV  lamdba = +87.76 nm &lt;FT&gt; = +22.7313 &lt;K_d&gt; = -8.6017
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 72.0%
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.226413303831 eV  lamdba = +87.16 nm &lt;FT&gt; = +22.8418 &lt;K_d&gt; = -8.6154
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +14.374769677448 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8661 &lt;K_d&gt; = -8.4913
+T00 ERR ...   T =   10 Omega = +14.374769677449 eV  lamdba = +86.26 nm &lt;FT&gt; = +22.8661 &lt;K_d&gt; = -8.4913
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 56.0%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:56:13 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:56:13 Davidson Solver using 2 threads.
-T00 ERR ... 2024-2-1 4:56:13 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:56:13 DPR Correction
-T00 ERR ... 2024-2-1 4:56:13 Matrix size : 120x120
-T00 ERR ... 2024-2-1 4:56:13 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:56:13    0           20   1.28e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:56:13    1           35   1.29e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:56:13    2           50   9.32e-04        40.00% converged
-T00 ERR ... 2024-2-1 4:56:13    3           61   3.38e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:56:13 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:56:13-----------------------------------
-T00 ERR ... 2024-2-1 4:56:13- Davidson ran for 0.008481101secs.
-T00 ERR ... 2024-2-1 4:56:13-----------------------------------
-T00 ERR ... 2024-2-1 4:56:13 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:57:18 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:57:18 Davidson Solver using 2 threads.
+T00 ERR ... 2024-2-1 10:57:18 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:57:18 DPR Correction
+T00 ERR ... 2024-2-1 10:57:18 Matrix size : 120x120
+T00 ERR ... 2024-2-1 10:57:18 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:57:18    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:57:18    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:57:18    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-2-1 10:57:18    3           61          3.38e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:57:18 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:57:18-----------------------------------
+T00 ERR ... 2024-2-1 10:57:18- Davidson ran for 0.008312082secs.
+T00 ERR ... 2024-2-1 10:57:18-----------------------------------
+T00 ERR ... 2024-2-1 10:57:18 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
-T00 ERR ...   S =    1 Omega = +13.838497169352 eV  lamdba = +89.61 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9775 &lt;K_d&gt; = -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 ...   S =    1 Omega = +13.838497169351 eV  lamdba = +89.61 nm &lt;FT&gt; = +21.2209 &lt;K_x&gt; = +0.9775 &lt;K_d&gt; = -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   -&gt; LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899862166586 eV  lamdba = +89.21 nm &lt;FT&gt; = +21.2939 &lt;K_x&gt; = +1.0286 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.966254216114 eV  lamdba = +88.79 nm &lt;FT&gt; = +21.3574 &lt;K_x&gt; = +1.1861 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551112061046 eV  lamdba = +85.22 nm &lt;FT&gt; = +22.7161 &lt;K_x&gt; = +0.3388 &lt;K_d&gt; = -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 ...            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   -&gt; LUMO+1    : 77.0%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601148654678 eV  lamdba = +84.92 nm &lt;FT&gt; = +22.7821 &lt;K_x&gt; = +0.3234 &lt;K_d&gt; = -8.5043
@@ -8005,24 +8005,24 @@ <h2>QMMM calculations<a class="headerlink" href="#QMMM-calculations" title="Perm
 T00 ERR ...   S =   10 Omega = +16.031818856019 eV  lamdba = +77.35 nm &lt;FT&gt; = +23.2251 &lt;K_x&gt; = +2.2798 &lt;K_d&gt; = -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 ... 2024-2-1 4:56:13 BSE calculation took 0.018482612 seconds.
-T00 ERR ... 2024-2-1 4:56:13 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:57:18 BSE calculation took 0.018380454 seconds.
+T00 ERR ... 2024-2-1 10:57:18 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:56:13 Evaluating polarregion 1
-T00 ERR ... 2024-2-1 4:56:13 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-2-1 10:57:18 Evaluating polarregion 1
+T00 ERR ... 2024-2-1 10:57:18 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-2-1 4:56:13 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-2-1 4:56:13 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-2-1 4:56:13 CG: #iterations: 0, estimated error: 1.32052616626e-05
+T00 ERR ... 2024-2-1 10:57:19 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-2-1 10:57:19 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-2-1 10:57:19 CG: #iterations: 0, estimated error: 1.3205261599e-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 ... 2024-2-1 4:56:13 Evaluating staticregion 2
-T00 ERR ... 2024-2-1 4:56:13 Writing checkpoint to checkpoint_iter_13.hdf5
-T00 ERR ...  Region:qmregion 0 is converged deltaE=8.25086282e-07 RMS Dmat=6.67498391e-06 MaxDmat=3.834895702e-05
-T00 ERR ... 2024-2-1 4:56:13 Region:polarregion 1 is converged deltaE=8.90188028e-08
-T00 ERR ... 2024-2-1 4:56:13 --Total Energy all regions -39.72067327
-T00 ERR ... 2024-2-1 4:56:13 Job converged after 13 iterations.
+T00 ERR ... 2024-2-1 10:57:19 Evaluating staticregion 2
+T00 ERR ... 2024-2-1 10:57:19 Writing checkpoint to checkpoint_iter_13.hdf5
+T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861683e-07 RMS Dmat=6.674983932e-06 MaxDmat=3.834895709e-05
+T00 ERR ... 2024-2-1 10:57:19 Region:polarregion 1 is converged deltaE=8.9018803e-08
+T00 ERR ... 2024-2-1 10:57:19 --Total Energy all regions -39.72067327
+T00 ERR ... 2024-2-1 10:57:19 Job converged after 13 iterations.
 T00 ERR ... Next State is: s1
 T00 ERR ... Reporting job results
 
diff --git a/xtp-tutorials/QMMM_GROMACS.ipynb b/xtp-tutorials/QMMM_GROMACS.ipynb
index c40bb1f48..edfcb4dce 100644
--- a/xtp-tutorials/QMMM_GROMACS.ipynb
+++ b/xtp-tutorials/QMMM_GROMACS.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:57.943944Z",
-     "iopub.status.busy": "2024-02-01T04:54:57.943739Z",
-     "iopub.status.idle": "2024-02-01T04:54:58.071226Z",
-     "shell.execute_reply": "2024-02-01T04:54:58.070545Z"
+     "iopub.execute_input": "2024-02-01T10:56:01.454868Z",
+     "iopub.status.busy": "2024-02-01T10:56:01.454655Z",
+     "iopub.status.idle": "2024-02-01T10:56:01.583996Z",
+     "shell.execute_reply": "2024-02-01T10:56:01.583288Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -116,10 +116,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:58.074608Z",
-     "iopub.status.busy": "2024-02-01T04:54:58.074205Z",
-     "iopub.status.idle": "2024-02-01T04:54:58.184650Z",
-     "shell.execute_reply": "2024-02-01T04:54:58.184045Z"
+     "iopub.execute_input": "2024-02-01T10:56:01.587430Z",
+     "iopub.status.busy": "2024-02-01T10:56:01.587218Z",
+     "iopub.status.idle": "2024-02-01T10:56:01.698526Z",
+     "shell.execute_reply": "2024-02-01T10:56:01.697818Z"
     }
    },
    "outputs": [],
@@ -146,10 +146,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:58.187558Z",
-     "iopub.status.busy": "2024-02-01T04:54:58.187194Z",
-     "iopub.status.idle": "2024-02-01T04:54:59.430420Z",
-     "shell.execute_reply": "2024-02-01T04:54:59.429757Z"
+     "iopub.execute_input": "2024-02-01T10:56:01.701862Z",
+     "iopub.status.busy": "2024-02-01T10:56:01.701475Z",
+     "iopub.status.idle": "2024-02-01T10:56:02.956393Z",
+     "shell.execute_reply": "2024-02-01T10:56:02.955822Z"
     }
    },
    "outputs": [
@@ -163,7 +163,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_map, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_map, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)\r\n",
       "Note: file tpx version 103, software tpx version 116\r\n",
@@ -1200,10 +1200,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:54:59.433738Z",
-     "iopub.status.busy": "2024-02-01T04:54:59.433524Z",
-     "iopub.status.idle": "2024-02-01T04:55:00.563567Z",
-     "shell.execute_reply": "2024-02-01T04:55:00.562932Z"
+     "iopub.execute_input": "2024-02-01T10:56:02.959601Z",
+     "iopub.status.busy": "2024-02-01T10:56:02.959399Z",
+     "iopub.status.idle": "2024-02-01T10:56:04.116164Z",
+     "shell.execute_reply": "2024-02-01T10:56:04.115468Z"
     }
    },
    "outputs": [
@@ -1217,7 +1217,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -1266,10 +1266,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:00.566841Z",
-     "iopub.status.busy": "2024-02-01T04:55:00.566477Z",
-     "iopub.status.idle": "2024-02-01T04:55:02.228335Z",
-     "shell.execute_reply": "2024-02-01T04:55:02.227726Z"
+     "iopub.execute_input": "2024-02-01T10:56:04.119702Z",
+     "iopub.status.busy": "2024-02-01T10:56:04.119235Z",
+     "iopub.status.idle": "2024-02-01T10:56:05.421055Z",
+     "shell.execute_reply": "2024-02-01T10:56:05.420340Z"
     }
    },
    "outputs": [
@@ -1283,7 +1283,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -1325,10 +1325,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:02.231115Z",
-     "iopub.status.busy": "2024-02-01T04:55:02.230916Z",
-     "iopub.status.idle": "2024-02-01T04:55:03.514361Z",
-     "shell.execute_reply": "2024-02-01T04:55:03.513678Z"
+     "iopub.execute_input": "2024-02-01T10:56:05.424322Z",
+     "iopub.status.busy": "2024-02-01T10:56:05.423910Z",
+     "iopub.status.idle": "2024-02-01T10:56:06.750733Z",
+     "shell.execute_reply": "2024-02-01T10:56:06.750070Z"
     }
    },
    "outputs": [
@@ -1342,7 +1342,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -1377,10 +1377,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:03.517193Z",
-     "iopub.status.busy": "2024-02-01T04:55:03.516962Z",
-     "iopub.status.idle": "2024-02-01T04:55:04.454671Z",
-     "shell.execute_reply": "2024-02-01T04:55:04.454118Z"
+     "iopub.execute_input": "2024-02-01T10:56:06.754325Z",
+     "iopub.status.busy": "2024-02-01T10:56:06.753853Z",
+     "iopub.status.idle": "2024-02-01T10:56:07.717598Z",
+     "shell.execute_reply": "2024-02-01T10:56:07.717010Z"
     }
    },
    "outputs": [
@@ -1394,7 +1394,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1461,10 +1461,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:04.457860Z",
-     "iopub.status.busy": "2024-02-01T04:55:04.457540Z",
-     "iopub.status.idle": "2024-02-01T04:55:05.028060Z",
-     "shell.execute_reply": "2024-02-01T04:55:05.027378Z"
+     "iopub.execute_input": "2024-02-01T10:56:07.720851Z",
+     "iopub.status.busy": "2024-02-01T10:56:07.720487Z",
+     "iopub.status.idle": "2024-02-01T10:56:08.295587Z",
+     "shell.execute_reply": "2024-02-01T10:56:08.294888Z"
     }
    },
    "outputs": [],
@@ -1488,10 +1488,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:05.030959Z",
-     "iopub.status.busy": "2024-02-01T04:55:05.030758Z",
-     "iopub.status.idle": "2024-02-01T04:55:08.712400Z",
-     "shell.execute_reply": "2024-02-01T04:55:08.711743Z"
+     "iopub.execute_input": "2024-02-01T10:56:08.298595Z",
+     "iopub.status.busy": "2024-02-01T10:56:08.298349Z",
+     "iopub.status.idle": "2024-02-01T10:56:12.064554Z",
+     "shell.execute_reply": "2024-02-01T10:56:12.063978Z"
     }
    },
    "outputs": [
@@ -1505,7 +1505,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1528,18 +1528,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 8.121948104e-05\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0001235439304\r\n",
       "T00 ERR ...  Total energy [hrt]= -4.232444934e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -1547,18 +1547,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 25, estimated error: 3.558184514e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 CG: #iterations: 25, estimated error: 3.557932755e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.0009055590147\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.03058901388\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0314945729\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -1566,18 +1566,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.001994038371\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.02768723937\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.025693201\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -1585,18 +1585,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0002401293715\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0004782854373\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0002381560658\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:6 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -1611,7 +1611,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1654,10 +1654,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:08.715390Z",
-     "iopub.status.busy": "2024-02-01T04:55:08.715015Z",
-     "iopub.status.idle": "2024-02-01T04:55:09.712778Z",
-     "shell.execute_reply": "2024-02-01T04:55:09.712145Z"
+     "iopub.execute_input": "2024-02-01T10:56:12.067619Z",
+     "iopub.status.busy": "2024-02-01T10:56:12.067398Z",
+     "iopub.status.idle": "2024-02-01T10:56:13.069166Z",
+     "shell.execute_reply": "2024-02-01T10:56:13.068470Z"
     }
    },
    "outputs": [
@@ -1671,7 +1671,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -1709,10 +1709,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:09.715601Z",
-     "iopub.status.busy": "2024-02-01T04:55:09.715377Z",
-     "iopub.status.idle": "2024-02-01T04:55:09.826531Z",
-     "shell.execute_reply": "2024-02-01T04:55:09.825913Z"
+     "iopub.execute_input": "2024-02-01T10:56:13.072319Z",
+     "iopub.status.busy": "2024-02-01T10:56:13.071983Z",
+     "iopub.status.idle": "2024-02-01T10:56:13.183827Z",
+     "shell.execute_reply": "2024-02-01T10:56:13.183141Z"
     }
    },
    "outputs": [
@@ -1746,10 +1746,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:09.829471Z",
-     "iopub.status.busy": "2024-02-01T04:55:09.829082Z",
-     "iopub.status.idle": "2024-02-01T04:55:09.939290Z",
-     "shell.execute_reply": "2024-02-01T04:55:09.938792Z"
+     "iopub.execute_input": "2024-02-01T10:56:13.187180Z",
+     "iopub.status.busy": "2024-02-01T10:56:13.186716Z",
+     "iopub.status.idle": "2024-02-01T10:56:13.297853Z",
+     "shell.execute_reply": "2024-02-01T10:56:13.297238Z"
     }
    },
    "outputs": [
@@ -1802,10 +1802,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:09.942041Z",
-     "iopub.status.busy": "2024-02-01T04:55:09.941678Z",
-     "iopub.status.idle": "2024-02-01T04:55:11.100261Z",
-     "shell.execute_reply": "2024-02-01T04:55:11.099588Z"
+     "iopub.execute_input": "2024-02-01T10:56:13.300823Z",
+     "iopub.status.busy": "2024-02-01T10:56:13.300607Z",
+     "iopub.status.idle": "2024-02-01T10:56:14.479318Z",
+     "shell.execute_reply": "2024-02-01T10:56:14.478566Z"
     }
    },
    "outputs": [
@@ -1819,7 +1819,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1857,10 +1857,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:11.103536Z",
-     "iopub.status.busy": "2024-02-01T04:55:11.103138Z",
-     "iopub.status.idle": "2024-02-01T04:55:18.251594Z",
-     "shell.execute_reply": "2024-02-01T04:55:18.251052Z"
+     "iopub.execute_input": "2024-02-01T10:56:14.482931Z",
+     "iopub.status.busy": "2024-02-01T10:56:14.482281Z",
+     "iopub.status.idle": "2024-02-01T10:56:21.841612Z",
+     "shell.execute_reply": "2024-02-01T10:56:21.841038Z"
     }
    },
    "outputs": [
@@ -1874,7 +1874,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1894,15 +1894,15 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:55:11 Evaluating site 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:15 Evaluating site 0\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 2 threads ===== \r\n",
-      "T00 ERR ... 2024-2-1 4:55:13 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:55:13 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2024-2-1 4:55:14 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -4.16334e-17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:17 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:56:17 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2024-2-1 10:56:18 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 0\r\n",
       "T00 ERR ...  RMSE of fit:  0.00116442\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0678743\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -1910,21 +1910,21 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps\r\n",
-      "T00 ERR ... 2024-2-1 4:55:14 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:18 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:14 Evaluating site 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:18 Evaluating site 1\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 2 threads ===== \r\n",
-      "T00 ERR ... 2024-2-1 4:55:16 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:55:16 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2024-2-1 4:55:18 Netcharge constrained to -0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:20 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:56:20 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2024-2-1 10:56:21 Netcharge constrained to -0\r\n",
       "T00 ERR ...  Sum of fitted charges: -2.22045e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00114403\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0642009\r\n",
@@ -1933,7 +1933,7 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.5741 dy = -0.1919 dz = -0.6258 |d|^2 = +0.7581\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps\r\n",
-      "T00 ERR ... 2024-2-1 4:55:18 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:21 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -1977,10 +1977,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:18.254771Z",
-     "iopub.status.busy": "2024-02-01T04:55:18.254381Z",
-     "iopub.status.idle": "2024-02-01T04:55:18.365573Z",
-     "shell.execute_reply": "2024-02-01T04:55:18.364917Z"
+     "iopub.execute_input": "2024-02-01T10:56:21.844862Z",
+     "iopub.status.busy": "2024-02-01T10:56:21.844657Z",
+     "iopub.status.idle": "2024-02-01T10:56:21.955808Z",
+     "shell.execute_reply": "2024-02-01T10:56:21.955234Z"
     }
    },
    "outputs": [
@@ -2033,10 +2033,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:18.368396Z",
-     "iopub.status.busy": "2024-02-01T04:55:18.368185Z",
-     "iopub.status.idle": "2024-02-01T04:55:19.428262Z",
-     "shell.execute_reply": "2024-02-01T04:55:19.427724Z"
+     "iopub.execute_input": "2024-02-01T10:56:21.958774Z",
+     "iopub.status.busy": "2024-02-01T10:56:21.958567Z",
+     "iopub.status.idle": "2024-02-01T10:56:23.031502Z",
+     "shell.execute_reply": "2024-02-01T10:56:23.030821Z"
     }
    },
    "outputs": [
@@ -2050,7 +2050,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -2086,10 +2086,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:19.431101Z",
-     "iopub.status.busy": "2024-02-01T04:55:19.430644Z",
-     "iopub.status.idle": "2024-02-01T04:55:19.677238Z",
-     "shell.execute_reply": "2024-02-01T04:55:19.676583Z"
+     "iopub.execute_input": "2024-02-01T10:56:23.034951Z",
+     "iopub.status.busy": "2024-02-01T10:56:23.034580Z",
+     "iopub.status.idle": "2024-02-01T10:56:23.282571Z",
+     "shell.execute_reply": "2024-02-01T10:56:23.281883Z"
     }
    },
    "outputs": [],
@@ -2110,10 +2110,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:19.680103Z",
-     "iopub.status.busy": "2024-02-01T04:55:19.679733Z",
-     "iopub.status.idle": "2024-02-01T04:55:25.619863Z",
-     "shell.execute_reply": "2024-02-01T04:55:25.619342Z"
+     "iopub.execute_input": "2024-02-01T10:56:23.285605Z",
+     "iopub.status.busy": "2024-02-01T10:56:23.285403Z",
+     "iopub.status.idle": "2024-02-01T10:56:29.382405Z",
+     "shell.execute_reply": "2024-02-01T10:56:29.381810Z"
     }
    },
    "outputs": [
@@ -2127,7 +2127,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -2147,7 +2147,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:55:21 Evaluating pair 0 [0:1] out of 21093\r\n",
+      "T00 ERR ... 2024-2-1 10:56:25 Evaluating pair 0 [0:1] out of 21093\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Calculating electronic couplings\r\n",
       "T00 ERR ... ======WARNING=======\r\n",
@@ -2156,7 +2156,7 @@
       "T00 ERR ... Done with electronic couplings\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running BSECoupling\r\n",
-      "T00 ERR ... 2024-2-1 4:55:24 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:28 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -2185,10 +2185,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:25.622679Z",
-     "iopub.status.busy": "2024-02-01T04:55:25.622289Z",
-     "iopub.status.idle": "2024-02-01T04:55:27.075365Z",
-     "shell.execute_reply": "2024-02-01T04:55:27.074683Z"
+     "iopub.execute_input": "2024-02-01T10:56:29.385452Z",
+     "iopub.status.busy": "2024-02-01T10:56:29.385046Z",
+     "iopub.status.idle": "2024-02-01T10:56:30.885810Z",
+     "shell.execute_reply": "2024-02-01T10:56:30.885246Z"
     }
    },
    "outputs": [
@@ -2202,7 +2202,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -2247,10 +2247,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:27.078387Z",
-     "iopub.status.busy": "2024-02-01T04:55:27.078176Z",
-     "iopub.status.idle": "2024-02-01T04:55:28.061530Z",
-     "shell.execute_reply": "2024-02-01T04:55:28.060915Z"
+     "iopub.execute_input": "2024-02-01T10:56:30.888904Z",
+     "iopub.status.busy": "2024-02-01T10:56:30.888674Z",
+     "iopub.status.idle": "2024-02-01T10:56:31.887654Z",
+     "shell.execute_reply": "2024-02-01T10:56:31.886962Z"
     }
    },
    "outputs": [
@@ -2264,7 +2264,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -2293,10 +2293,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:28.063997Z",
-     "iopub.status.busy": "2024-02-01T04:55:28.063799Z",
-     "iopub.status.idle": "2024-02-01T04:55:28.174474Z",
-     "shell.execute_reply": "2024-02-01T04:55:28.173982Z"
+     "iopub.execute_input": "2024-02-01T10:56:31.890694Z",
+     "iopub.status.busy": "2024-02-01T10:56:31.890339Z",
+     "iopub.status.idle": "2024-02-01T10:56:32.001995Z",
+     "shell.execute_reply": "2024-02-01T10:56:32.001321Z"
     }
    },
    "outputs": [
@@ -2338,10 +2338,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:28.176994Z",
-     "iopub.status.busy": "2024-02-01T04:55:28.176798Z",
-     "iopub.status.idle": "2024-02-01T04:55:30.840271Z",
-     "shell.execute_reply": "2024-02-01T04:55:30.839630Z"
+     "iopub.execute_input": "2024-02-01T10:56:32.005289Z",
+     "iopub.status.busy": "2024-02-01T10:56:32.004820Z",
+     "iopub.status.idle": "2024-02-01T10:56:34.695396Z",
+     "shell.execute_reply": "2024-02-01T10:56:34.694715Z"
     }
    },
    "outputs": [
@@ -2355,7 +2355,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -2375,7 +2375,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:55:29 Evaluating pair 0 [0:2]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:33 Evaluating pair 0 [0:2]\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -2398,10 +2398,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:30.843154Z",
-     "iopub.status.busy": "2024-02-01T04:55:30.842957Z",
-     "iopub.status.idle": "2024-02-01T04:55:32.336497Z",
-     "shell.execute_reply": "2024-02-01T04:55:32.335870Z"
+     "iopub.execute_input": "2024-02-01T10:56:34.698813Z",
+     "iopub.status.busy": "2024-02-01T10:56:34.698411Z",
+     "iopub.status.idle": "2024-02-01T10:56:36.207347Z",
+     "shell.execute_reply": "2024-02-01T10:56:36.206712Z"
     }
    },
    "outputs": [
@@ -2415,7 +2415,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -2453,10 +2453,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:32.339845Z",
-     "iopub.status.busy": "2024-02-01T04:55:32.339333Z",
-     "iopub.status.idle": "2024-02-01T04:55:33.135485Z",
-     "shell.execute_reply": "2024-02-01T04:55:33.134854Z"
+     "iopub.execute_input": "2024-02-01T10:56:36.210378Z",
+     "iopub.status.busy": "2024-02-01T10:56:36.210138Z",
+     "iopub.status.idle": "2024-02-01T10:56:37.008736Z",
+     "shell.execute_reply": "2024-02-01T10:56:37.008099Z"
     }
    },
    "outputs": [
@@ -2470,7 +2470,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -2511,10 +2511,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:33.138805Z",
-     "iopub.status.busy": "2024-02-01T04:55:33.138356Z",
-     "iopub.status.idle": "2024-02-01T04:55:33.249576Z",
-     "shell.execute_reply": "2024-02-01T04:55:33.248911Z"
+     "iopub.execute_input": "2024-02-01T10:56:37.011893Z",
+     "iopub.status.busy": "2024-02-01T10:56:37.011676Z",
+     "iopub.status.idle": "2024-02-01T10:56:37.122833Z",
+     "shell.execute_reply": "2024-02-01T10:56:37.122229Z"
     }
    },
    "outputs": [
@@ -2585,10 +2585,10 @@
    "execution_count": 26,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:33.252273Z",
-     "iopub.status.busy": "2024-02-01T04:55:33.251907Z",
-     "iopub.status.idle": "2024-02-01T04:55:34.154914Z",
-     "shell.execute_reply": "2024-02-01T04:55:34.154246Z"
+     "iopub.execute_input": "2024-02-01T10:56:37.125735Z",
+     "iopub.status.busy": "2024-02-01T10:56:37.125333Z",
+     "iopub.status.idle": "2024-02-01T10:56:38.043199Z",
+     "shell.execute_reply": "2024-02-01T10:56:38.042577Z"
     }
    },
    "outputs": [
@@ -2602,7 +2602,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -2638,10 +2638,10 @@
    "execution_count": 27,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:55:34.158054Z",
-     "iopub.status.busy": "2024-02-01T04:55:34.157795Z",
-     "iopub.status.idle": "2024-02-01T04:56:14.134780Z",
-     "shell.execute_reply": "2024-02-01T04:56:14.134173Z"
+     "iopub.execute_input": "2024-02-01T10:56:38.046403Z",
+     "iopub.status.busy": "2024-02-01T10:56:38.046145Z",
+     "iopub.status.idle": "2024-02-01T10:57:19.886396Z",
+     "shell.execute_reply": "2024-02-01T10:57:19.885751Z"
     }
    },
    "outputs": [
@@ -2655,7 +2655,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -2676,29 +2676,29 @@
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
       "T00 ERR ...  Regions created\r\n",
-      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.4044e+14\r\n",
+      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40404e+14\r\n",
       "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n",
       "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Smallest value of AOOverlap matrix is 0.0336407\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Smallest value of AOOverlap matrix is 0.0336407\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2708,10 +2708,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -2765,74 +2765,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:35 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:39 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot -0.0359472398464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot -0.016487997892\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot -0.0306837610599\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Delta Etot 0.000106876037663\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:36 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 0.000315586011694\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -0.00235284545872\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 2.08700287342e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -2.49285406539e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 1.08550543408e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -2.62268429196e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 3.00317798801e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -4.09762890285e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 8.25971389735e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -3.22444293488e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DIIs error 1.31692557025e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Delta Etot -2.50111042988e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692557e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Delta Etot 0.000106876037627\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:40 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 0.000315586011724\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -0.00235284545864\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 2.08700287386e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -2.49285434961e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 1.08550543722e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -2.62225796632e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 3.00317804939e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -4.09755784858e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 8.25971403869e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -3.22657456309e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DIIs error 1.31692256524e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Delta Etot -2.52953213931e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692257e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -2852,44 +2852,44 @@
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
       "T00 ERR ...     16      0   +1.7110608067\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.00699744426793\r\n",
-      "\t\t dy=0.00987002179615\r\n",
+      "\t\t dy=0.00987002179614\r\n",
       "\t\t dz=-0.00920995433495\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 DFT calculation took 1.801792565 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 DFT calculation took 1.876818303 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006100905345\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003001749197\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 --Total Energy all regions -40.24211367\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 --Total Energy all regions -40.24211367\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2899,10 +2899,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -2956,74 +2956,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:37 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Total Energy -40.1612611508\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 DIIs error 0.219710694807\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Total Energy -40.1972265256\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 DIIs error 0.128786956338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Delta Etot -0.0359653748476\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:38 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2137233083\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.0793434828999\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -0.0164967826907\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2444216105\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.0296179574865\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -0.0306983021702\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2443154623\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.0311898024755\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot 0.00010614816334\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466692301\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 0.000313153880653\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -0.00235376778971\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694754\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 2.08661333309e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -2.4532625531e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694757\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 1.08473658505e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -2.62836863385e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 3.0063333826e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -4.08803657592e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 8.27826919199e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -3.25286464431e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DIIs error 1.32054360087e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Delta Etot -2.51532128459e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Total Energy has converged to -2.51532128e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3205436e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Final Single Point Energy -40.2466694761 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Final Local Exc contribution -5.18438664646 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Total Energy -40.1612611508\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 DIIs error 0.219710694807\r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:42 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.1972265256\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.128786956338\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.0359653748476\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2137233083\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.0793434828998\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.0164967826908\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2444216105\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.0296179574865\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.0306983021701\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2443154623\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.0311898024755\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot 0.000106148163319\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466692301\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 0.000313153880613\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -0.00235376778974\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694754\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 2.08661333148e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -2.45326262416e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694757\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 1.08473658509e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -2.62815547103e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 3.00633338504e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -4.08846290156e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 8.27826931349e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -3.25144355884e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DIIs error 1.32054882261e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Delta Etot -2.45847786573e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054882e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Final Single Point Energy -40.2466694761 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Final Local Exc contribution -5.18438664646 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492575683\r\n",
@@ -3043,44 +3043,44 @@
       "T00 ERR ...     14      0   +1.0885046099\r\n",
       "T00 ERR ...     15      0   +1.0894811770\r\n",
       "T00 ERR ...     16      0   +1.7107222299\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00685376198586\r\n",
-      "\t\t dy=0.0092344596333\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00685376198584\r\n",
+      "\t\t dy=0.00923445963331\r\n",
       "\t\t dz=-0.00815833189802\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 DFT calculation took 1.779754968 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:39 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 CG: #iterations: 2, estimated error: 3.22550455169e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 DFT calculation took 1.882465123 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:43 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 CG: #iterations: 2, estimated error: 3.22550455165e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814217\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840325\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261106e-05 MaxDmat=0.0005641721304\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 --Total Energy all regions -40.24636919\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 --Total Energy all regions -40.24636919\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -3090,10 +3090,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -3147,74 +3147,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0007 +0.0011\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:40 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:44 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.1612759261\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.219710748579\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.197241349\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.128786978886\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.0359654229423\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2137381549\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.079343488077\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.0164968058627\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2444364958\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.0296179019705\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.0306983409321\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2443303494\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.0311897389336\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot 0.000106146392724\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466841197\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 0.000313148403332\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -0.00235377025967\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.246684365\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 2.08661170674e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -2.45316755354e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843652\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 1.08473724888e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -2.62787125394e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 3.00657688936e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -4.08817868447e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 8.27926709021e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -3.24575921695e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DIIs error 1.32048073924e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Delta Etot -2.50111042988e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048074e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Final Single Point Energy -40.2466843657 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Final Local Exc contribution -5.18438673299 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.1612759261\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.219710748579\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.197241349\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.128786978886\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.0359654229422\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2137381549\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.079343488077\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.0164968058627\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2444364958\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.0296179019705\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.030698340932\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2443303494\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.0311897389336\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot 0.000106146392696\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2466841197\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 0.000313148403415\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -0.00235377025966\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.246684365\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 2.08661170757e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -2.45316698511e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2466843652\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 1.08473725016e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -2.6282265253e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 DIIs error 3.00657689115e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Delta Etot -4.08867606438e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:45 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 DIIs error 8.27926685553e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Delta Etot -3.25144355884e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 DIIs error 1.32048607519e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Delta Etot -2.44426701101e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Total Energy has converged to -2.44426701e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048608e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Final Single Point Energy -40.2466843657 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Final Local Exc contribution -5.18438673299 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492587942\r\n",
@@ -3234,26 +3234,26 @@
       "T00 ERR ...     14      0   +1.0885031086\r\n",
       "T00 ERR ...     15      0   +1.0894779289\r\n",
       "T00 ERR ...     16      0   +1.7107209314\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0068494342642\r\n",
       "\t\t dy=0.00921442548664\r\n",
-      "\t\t dz=-0.00812527464214\r\n",
+      "\t\t dz=-0.00812527464213\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 DFT calculation took 1.80137604 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 CG: #iterations: 0, estimated error: 1.83589512998e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 DFT calculation took 1.895045233 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 CG: #iterations: 0, estimated error: 1.83589512972e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814189\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840353\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956953e-05 RMS Dmat=2.039532387e-06 MaxDmat=1.056655172e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Region:polarregion 1 is converged deltaE=2.832845778e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 --Total Energy all regions -40.24638408\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Job converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956958e-05 RMS Dmat=2.039532385e-06 MaxDmat=1.056655169e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Region:polarregion 1 is converged deltaE=2.832838141e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 --Total Energy all regions -40.24638408\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Job converged after 3 iterations.\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -3264,26 +3264,26 @@
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15\r\n",
       "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -3293,10 +3293,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -3350,74 +3350,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:42 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:46 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.0359472398464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.016487997892\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.0306837610599\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot 0.000106876037677\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 0.00031558601166\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -0.00235284545874\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 2.08700287396e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -2.49285399434e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 1.08550543745e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -2.62240007487e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 DIIs error 3.00317804652e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Delta Etot -4.09769995713e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:43 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DIIs error 8.25971398682e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Delta Etot -3.22302184941e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DIIs error 1.31693279684e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Delta Etot -2.54374299402e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Total Energy has converged to -2.54374299e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3169328e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot 0.000106876037705\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 DIIs error 0.00031558601166\r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Delta Etot -0.00235284545869\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:47 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 2.08700287221e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -2.49285463383e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 1.08550543488e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -2.6223290206e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 3.00317800834e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -4.09748679431e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 8.25971400102e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -3.22728510582e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DIIs error 1.31693241974e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Delta Etot -2.47268872045e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Total Energy has converged to -2.47268872e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693242e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -3437,17 +3437,17 @@
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
       "T00 ERR ...     16      0   +1.7110608067\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00699744426794\r\n",
-      "\t\t dy=0.00987002179614\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00699744426793\r\n",
+      "\t\t dy=0.00987002179615\r\n",
       "\t\t dz=-0.00920995433495\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DFT calculation took 1.778437777 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DFT calculation took 1.883781221 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -3462,26 +3462,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215366 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516\r\n",
@@ -3501,8 +3501,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.551641 DQP = -10.551825 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.825202 DQP = -0.825580 \r\n",
@@ -3521,25 +3521,25 @@
       "T00 ERR ...   Level =   14 PQP = +1.184423 DQP = +1.189876 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.185290 DQP = +1.289399 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.932946 DQP = +1.946737 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 GW calculation took 0.132630882 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44- Davidson ran for 0.007754496secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 GW calculation took 0.13843659 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48- Davidson ran for 0.007820734secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.665683099748 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.665683099747 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.774993919837 eV  lamdba = +105.31 nm <FT> = +23.0191 <K_d> = -11.2441\r\n",
       "T00 ERR ...    \r\n",
@@ -3560,28 +3560,28 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +14.350510850864 eV  lamdba = +86.41 nm <FT> = +22.8512 <K_d> = -8.5007\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44- Davidson ran for 0.008062299secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48- Davidson ran for 0.008004109secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.885549497860 eV  lamdba = +89.30 nm <FT> = +21.2565 <K_x> = +1.0501 <K_d> = -8.4211\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5170 dy = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 99.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.922940673030 eV  lamdba = +89.06 nm <FT> = +21.2950 <K_x> = +1.0609 <K_d> = -8.4329\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2393 dy = -0.6283 dz = -0.4921 |d|^2 = +0.6942 f = +0.2368\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2393 dy = +0.6283 dz = +0.4921 |d|^2 = +0.6942 f = +0.2368\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 99.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.951056700174 eV  lamdba = +88.88 nm <FT> = +21.3243 <K_x> = +1.1321 <K_d> = -8.5054\r\n",
@@ -3589,7 +3589,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 99.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.588375602346 eV  lamdba = +85.00 nm <FT> = +22.7977 <K_x> = +0.2774 <K_d> = -8.4867\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1094 dy = -0.0315 dz = +0.0353 |d|^2 = +0.0142 f = +0.0051\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1094 dy = +0.0315 dz = -0.0353 |d|^2 = +0.0142 f = +0.0051\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 58.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.611884246654 eV  lamdba = +84.86 nm <FT> = +22.8232 <K_x> = +0.2741 <K_d> = -8.4854\r\n",
@@ -3602,52 +3602,52 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0255 dy = -0.0025 dz = +0.0434 |d|^2 = +0.0025 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +14.985587006341 eV  lamdba = +82.75 nm <FT> = +22.8504 <K_x> = +0.7057 <K_d> = -8.5705\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0094 dy = -0.0298 dz = -0.0090 |d|^2 = +0.0011 f = +0.0004\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +16.009228355993 eV  lamdba = +77.46 nm <FT> = +23.1898 <K_x> = +2.2410 <K_d> = -9.4215\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9436 dy = -0.9034 dz = +0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.024580356911 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.024580356910 eV  lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 BSE calculation took 0.018384372 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 BSE calculation took 0.018473436 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0001193903899\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001029655844\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:48 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 --Total Energy all regions -39.73109965\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 --Total Energy all regions -39.73109965\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -3657,10 +3657,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0058 -0.0022 -0.0061\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0056 -0.0018 +0.0008\r\n",
@@ -3714,74 +3714,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:44 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:49 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.14677432\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.219658442692\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.1826940559\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.128764565669\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Delta Etot -0.0359197359127\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.1991688244\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.079338018363\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Delta Etot -0.0164747684455\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Total Energy -40.2298305277\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 DIIs error 0.0296198858708\r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Delta Etot -0.030661703319\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:45 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2297226299\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 0.0311999755746\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot 0.000107897781817\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.232074057\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 0.000319005894121\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -0.00235142707851\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743119\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 2.08042244073e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -2.54917409848e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743122\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 1.08535260726e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -2.55070631283e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 3.02455666652e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -4.09180245242e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 8.29597300923e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -3.2684965845e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DIIs error 1.36679527732e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Delta Etot -2.65032440439e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Total Energy has converged to -2.6503244e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36679528e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Final Single Point Energy -40.2320743126 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Final Local Exc contribution -5.1843025672 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.14677432\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.219658442692\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.1826940559\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.128764565669\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.0359197359127\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.1991688244\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.079338018363\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.0164747684455\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2298305277\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.0296198858708\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.030661703319\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2297226299\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.0311999755746\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot 0.000107897781874\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.232074057\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 0.000319005894133\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -0.00235142707851\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743119\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 2.08042244112e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -2.54917381426e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743122\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 1.08535260649e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -2.55042209574e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 3.02455664433e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -4.09229983234e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 8.29597264813e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -3.26707549902e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DIIs error 1.36676896304e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Delta Etot -2.64321897703e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Total Energy has converged to -2.64321898e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36676896e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Final Single Point Energy -40.2320743126 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Final Local Exc contribution -5.1843025672 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1480530314\r\n",
@@ -3801,17 +3801,17 @@
       "T00 ERR ...     14      0   +1.0898638092\r\n",
       "T00 ERR ...     15      0   +1.0916778626\r\n",
       "T00 ERR ...     16      0   +1.7119905785\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.011273463217\r\n",
-      "\t\t dy=0.0290091967915\r\n",
-      "\t\t dz=-0.0123141534072\r\n",
+      "\t\t dy=0.0290091967914\r\n",
+      "\t\t dz=-0.0123141534073\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DFT calculation took 1.783542502 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DFT calculation took 1.88457634 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -3826,26 +3826,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:50 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215441 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507\r\n",
@@ -3865,8 +3865,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550701 DQP = -10.550886 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824221 DQP = -0.824634 \r\n",
@@ -3885,23 +3885,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185321 DQP = +1.191196 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.186715 DQP = +1.289759 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933716 DQP = +1.947538 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 GW calculation took 0.129033329 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46- Davidson ran for 0.007641125secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 GW calculation took 0.144067195 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51- Davidson ran for 0.007748558secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.619603174146 eV  lamdba = +106.72 nm <FT> = +22.8814 <K_d> = -11.2618\r\n",
       "T00 ERR ...    \r\n",
@@ -3911,9 +3911,9 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.865605923801 eV  lamdba = +104.50 nm <FT> = +22.4625 <K_d> = -10.5969\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.686164683382 eV  lamdba = +90.60 nm <FT> = +22.2624 <K_d> = -8.5762\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.686164683381 eV  lamdba = +90.60 nm <FT> = +22.2624 <K_d> = -8.5762\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.776237527110 eV  lamdba = +90.01 nm <FT> = +22.3089 <K_d> = -8.5327\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.776237527109 eV  lamdba = +90.01 nm <FT> = +22.3089 <K_d> = -8.5327\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.920043439218 eV  lamdba = +89.08 nm <FT> = +22.3804 <K_d> = -8.4604\r\n",
       "T00 ERR ...    \r\n",
@@ -3925,27 +3925,27 @@
       "T00 ERR ...   T =   10 Omega = +14.358765186901 eV  lamdba = +86.36 nm <FT> = +22.8525 <K_d> = -8.4937\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46- Davidson ran for 0.011238007secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51- Davidson ran for 0.008273576secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.853532391813 eV  lamdba = +89.51 nm <FT> = +21.2270 <K_x> = +1.0021 <K_d> = -8.3756\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5199 dy = -0.4558 dz = +0.3451 |d|^2 = +0.5971 f = +0.2027\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 99.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.911334530855 eV  lamdba = +89.14 nm <FT> = +21.2962 <K_x> = +1.0487 <K_d> = -8.4336\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.911334530854 eV  lamdba = +89.14 nm <FT> = +21.2962 <K_x> = +1.0487 <K_d> = -8.4336\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2448 dy = -0.6230 dz = -0.4810 |d|^2 = +0.6795 f = +0.2316\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.6%\r\n",
       "T00 ERR ... \r\n",
@@ -3957,7 +3957,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1529 dy = -0.0502 dz = +0.0252 |d|^2 = +0.0265 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.603053905139 eV  lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.603053905138 eV  lamdba = +84.91 nm <FT> = +22.7986 <K_x> = +0.2993 <K_d> = -8.4949\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0385 dy = +0.1014 dz = +0.1684 |d|^2 = +0.0401 f = +0.0144\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 56.7%\r\n",
       "T00 ERR ... \r\n",
@@ -3965,7 +3965,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0961 dy = -0.0026 dz = +0.0759 |d|^2 = +0.0150 f = +0.0054\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.982533297411 eV  lamdba = +82.76 nm <FT> = +22.8486 <K_x> = +0.7042 <K_d> = -8.5702\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.982533297410 eV  lamdba = +82.76 nm <FT> = +22.8486 <K_x> = +0.7042 <K_d> = -8.5702\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0429 dy = -0.0570 dz = -0.0722 |d|^2 = +0.0103 f = +0.0038\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.000944926913 eV  lamdba = +82.66 nm <FT> = +22.8816 <K_x> = +0.6835 <K_d> = -8.5641\r\n",
@@ -3976,45 +3976,45 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9382 dy = +0.8768 dz = -0.5418 |d|^2 = +1.9427 f = +0.7616\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 58.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.029823152366 eV  lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2960 <K_d> = -9.4906\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.029823152365 eV  lamdba = +77.36 nm <FT> = +23.2244 <K_x> = +2.2960 <K_d> = -9.4906\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 BSE calculation took 0.021457239 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 BSE calculation took 0.018538828 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:46 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0005315652092\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001441830663\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Writing checkpoint to checkpoint_iter_2.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 --Total Energy all regions -39.72152455\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 --Total Energy all regions -39.72152455\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -4024,10 +4024,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0076 -0.0006 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0078 +0.0004 +0.0004\r\n",
@@ -4081,74 +4081,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0006 +0.0013\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:47 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:51 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.1461104361\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.219657090107\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.1820291538\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.128764191557\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.0359187177227\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.1985034856\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.0793380177009\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.016474331752\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2291644176\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.0296232169398\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.0306609320061\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2290565164\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.0312032228138\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot 0.000107901128757\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314078768\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 0.000319032567245\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -0.00235136040769\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081318\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 2.06134472018e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -2.5496924394e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081321\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 1.08375740438e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -2.48547848969e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 3.25965790127e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -3.9883474301e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 8.88688272319e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -3.90727450394e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DIIs error 1.37598343722e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Delta Etot -2.8492763704e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Total Energy has converged to -2.84927637e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37598344e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Final Single Point Energy -40.2314081325 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Final Local Exc contribution -5.18429843973 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.1461104361\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.219657090107\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.1820291538\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.128764191557\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot -0.0359187177227\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.1985034856\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.0793380177009\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot -0.0164743317519\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.2291644176\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.0296232169398\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot -0.0306609320061\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Total Energy -40.2290565164\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 DIIs error 0.0312032228138\r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Delta Etot 0.000107901128729\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:52 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314078768\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 0.000319032567273\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -0.00235136040764\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081318\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 2.06134472288e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -2.54969222624e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081321\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 1.08375740893e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -2.48633114097e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 3.25965797118e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -3.98763688736e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 8.88688292245e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -3.90940613215e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DIIs error 1.37598139638e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Delta Etot -2.87769807983e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3759814e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Final Single Point Energy -40.2314081325 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Final Local Exc contribution -5.18429843973 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479923570\r\n",
@@ -4168,17 +4168,17 @@
       "T00 ERR ...     14      0   +1.0901107966\r\n",
       "T00 ERR ...     15      0   +1.0920241228\r\n",
       "T00 ERR ...     16      0   +1.7120593565\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0150025182632\r\n",
       "\t\t dy=0.0336860379671\r\n",
       "\t\t dz=-0.0134526153688\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DFT calculation took 1.783882142 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DFT calculation took 1.889823204 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -4193,26 +4193,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215481 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -4232,8 +4232,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550643 DQP = -10.550828 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824156 DQP = -0.824587 \r\n",
@@ -4252,63 +4252,63 @@
       "T00 ERR ...   Level =   14 PQP = +1.185456 DQP = +1.191534 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187121 DQP = +1.289775 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933756 DQP = +1.947586 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 GW calculation took 0.134479207 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49- Davidson ran for 0.007488587secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 GW calculation took 0.139022052 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53- Davidson ran for 0.007554583secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.603127102382 eV  lamdba = +106.87 nm <FT> = +22.8275 <K_d> = -11.2244\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.766167613176 eV  lamdba = +105.39 nm <FT> = +22.9570 <K_d> = -11.1909\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.766167613177 eV  lamdba = +105.39 nm <FT> = +22.9570 <K_d> = -11.1909\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.816411199883 eV  lamdba = +104.94 nm <FT> = +22.4167 <K_d> = -10.6003\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.816411199884 eV  lamdba = +104.94 nm <FT> = +22.4167 <K_d> = -10.6003\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.874668606378 eV  lamdba = +104.42 nm <FT> = +22.4735 <K_d> = -10.5988\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.667861989886 eV  lamdba = +90.72 nm <FT> = +22.2529 <K_d> = -8.5851\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.667861989887 eV  lamdba = +90.72 nm <FT> = +22.2529 <K_d> = -8.5851\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.763161924050 eV  lamdba = +90.10 nm <FT> = +22.3021 <K_d> = -8.5389\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.932456841192 eV  lamdba = +89.00 nm <FT> = +22.3883 <K_d> = -8.4558\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.932456841193 eV  lamdba = +89.00 nm <FT> = +22.3883 <K_d> = -8.4558\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    8 Omega = +14.135966276687 eV  lamdba = +87.72 nm <FT> = +22.7404 <K_d> = -8.6044\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.222665296472 eV  lamdba = +87.18 nm <FT> = +22.8412 <K_d> = -8.6185\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.366470176068 eV  lamdba = +86.31 nm <FT> = +22.8589 <K_d> = -8.4924\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.366470176069 eV  lamdba = +86.31 nm <FT> = +22.8589 <K_d> = -8.4924\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 61.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49- Davidson ran for 0.008393591secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53- Davidson ran for 0.008444547secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.844365793551 eV  lamdba = +89.57 nm <FT> = +21.2221 <K_x> = +0.9871 <K_d> = -8.3648\r\n",
+      "T00 ERR ...   S =    1 Omega = +13.844365793552 eV  lamdba = +89.57 nm <FT> = +21.2221 <K_x> = +0.9871 <K_d> = -8.3648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.8%\r\n",
       "T00 ERR ... \r\n",
@@ -4316,72 +4316,72 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2211 dy = +0.6235 dz = +0.4776 |d|^2 = +0.6657 f = +0.2268\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.962496962031 eV  lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1752 <K_d> = -8.5648\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.962496962032 eV  lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1752 <K_d> = -8.5648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6219 dy = -0.2945 dz = +0.6416 |d|^2 = +0.8850 f = +0.3027\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.556199454884 eV  lamdba = +85.19 nm <FT> = +22.7280 <K_x> = +0.3296 <K_d> = -8.5013\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.556199454885 eV  lamdba = +85.19 nm <FT> = +22.7280 <K_x> = +0.3296 <K_d> = -8.5013\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1630 dy = +0.0599 dz = -0.0313 |d|^2 = +0.0311 f = +0.0111\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 75.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601670280806 eV  lamdba = +84.92 nm <FT> = +22.7896 <K_x> = +0.3120 <K_d> = -8.5000\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0473 dy = +0.1157 dz = +0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0473 dy = -0.1157 dz = -0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 58.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.633252657788 eV  lamdba = +84.74 nm <FT> = +22.8438 <K_x> = +0.2777 <K_d> = -8.4882\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.633252657789 eV  lamdba = +84.74 nm <FT> = +22.8438 <K_x> = +0.2777 <K_d> = -8.4882\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1132 dy = +0.0127 dz = -0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.987794406127 eV  lamdba = +82.73 nm <FT> = +22.8521 <K_x> = +0.7062 <K_d> = -8.5705\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0528 dy = +0.0773 dz = +0.0688 |d|^2 = +0.0135 f = +0.0050\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0528 dy = -0.0773 dz = -0.0688 |d|^2 = +0.0135 f = +0.0050\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.009516911839 eV  lamdba = +82.61 nm <FT> = +22.8976 <K_x> = +0.6730 <K_d> = -8.5611\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0278 dy = +0.0470 dz = -0.0334 |d|^2 = +0.0041 f = +0.0015\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 66.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +16.000038454809 eV  lamdba = +77.50 nm <FT> = +23.1718 <K_x> = +2.1983 <K_d> = -9.3700\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9151 dy = -0.8760 dz = +0.5650 |d|^2 = +1.9241 f = +0.7542\r\n",
+      "T00 ERR ...   S =    9 Omega = +16.000038454810 eV  lamdba = +77.50 nm <FT> = +23.1718 <K_x> = +2.1983 <K_d> = -9.3700\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9151 dy = +0.8760 dz = -0.5650 |d|^2 = +1.9241 f = +0.7542\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 59.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031040524095 eV  lamdba = +77.35 nm <FT> = +23.2236 <K_x> = +2.2792 <K_d> = -9.4717\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4309 dy = +1.0685 dz = +0.8476 |d|^2 = +2.0457 f = +0.8035\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 BSE calculation took 0.018356844 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 BSE calculation took 0.018494265 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:53 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 CG: #iterations: 5, estimated error: 3.94306387928e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 CG: #iterations: 5, estimated error: 3.94306387925e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0006914774473\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001601742901\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Writing checkpoint to checkpoint_iter_3.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 --Total Energy all regions -39.72103533\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 --Inter Region SCF Iteration 4 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 --Total Energy all regions -39.72103533\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 --Inter Region SCF Iteration 4 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -4391,10 +4391,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0084 +0.0002 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0087 +0.0017 +0.0002\r\n",
@@ -4448,74 +4448,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0013 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:49 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:54 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.1458598207\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.219656742681\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.18177831\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.128764129509\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.0359184893321\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.1982525566\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.0793380371981\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.0164742465678\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.2289133259\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.0296216588801\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.0306607692472\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.2288054327\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.0312016728405\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot 0.000107893193899\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Total Energy -40.2311567742\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 DIIs error 0.000318998771133\r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Delta Etot -0.00235134156119\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:50 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570292\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 2.05176369581e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -2.54942150946e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570294\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 1.08288602382e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -2.45712783453e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 3.38123572439e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -3.93569621338e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 9.015587982e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -4.23199253419e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DIIs error 1.37149051907e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Delta Etot -2.9487523534e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37149052e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Final Single Point Energy -40.2311570298 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Final Local Exc contribution -5.1842972773 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.1458598207\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.219656742681\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.18177831\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.128764129509\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0359184893321\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.1982525566\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.0793380371981\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0164742465678\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2289133259\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.0296216588801\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0306607692472\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2288054327\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.0312016728405\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot 0.000107893193906\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311567742\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 0.000318998771172\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -0.0023513415612\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570292\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 2.05176369504e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -2.54942094102e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570294\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 1.08288602213e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -2.45734099735e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 3.38123570729e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -3.93598043047e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 DIIs error 9.01558783391e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Delta Etot -4.23341361966e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:55 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DIIs error 1.37150487947e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Delta Etot -2.91322521662e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Total Energy has converged to -2.91322522e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37150488e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Final Single Point Energy -40.2311570298 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Final Local Exc contribution -5.1842972773 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479683078\r\n",
@@ -4535,17 +4535,17 @@
       "T00 ERR ...     14      0   +1.0902661920\r\n",
       "T00 ERR ...     15      0   +1.0920981492\r\n",
       "T00 ERR ...     16      0   +1.7120862101\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0171961071928\r\n",
-      "\t\t dy=0.03485178662\r\n",
+      "\t\t dy=0.0348517866199\r\n",
       "\t\t dz=-0.0139232613618\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DFT calculation took 1.802320785 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DFT calculation took 1.897710287 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -4560,26 +4560,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215499 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -4599,8 +4599,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550618 DQP = -10.550803 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824131 DQP = -0.824570 \r\n",
@@ -4619,29 +4619,29 @@
       "T00 ERR ...   Level =   14 PQP = +1.185570 DQP = +1.191547 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187236 DQP = +1.289789 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933779 DQP = +1.947610 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 GW calculation took 0.132135084 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51- Davidson ran for 0.0075437secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 GW calculation took 0.139436071 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56- Davidson ran for 0.007657386secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.596180714271 eV  lamdba = +106.93 nm <FT> = +22.8066 <K_d> = -11.2105\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.766968309094 eV  lamdba = +105.38 nm <FT> = +22.9498 <K_d> = -11.1829\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.821827371795 eV  lamdba = +104.89 nm <FT> = +22.4523 <K_d> = -10.6305\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.821827371796 eV  lamdba = +104.89 nm <FT> = +22.4523 <K_d> = -10.6305\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875782489345 eV  lamdba = +104.41 nm <FT> = +22.4654 <K_d> = -10.5896\r\n",
       "T00 ERR ...    \r\n",
@@ -4659,32 +4659,32 @@
       "T00 ERR ...   T =   10 Omega = +14.370760772512 eV  lamdba = +86.29 nm <FT> = +22.8625 <K_d> = -8.4918\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51- Davidson ran for 0.008260383secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56- Davidson ran for 0.008269144secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.841018751955 eV  lamdba = +89.59 nm <FT> = +21.2211 <K_x> = +0.9816 <K_d> = -8.3617\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.902573923801 eV  lamdba = +89.19 nm <FT> = +21.2948 <K_x> = +1.0336 <K_d> = -8.4258\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2054 dy = +0.6244 dz = +0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.902573923802 eV  lamdba = +89.19 nm <FT> = +21.2948 <K_x> = +1.0336 <K_d> = -8.4258\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2054 dy = -0.6244 dz = -0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.964478239547 eV  lamdba = +88.80 nm <FT> = +21.3551 <K_x> = +1.1809 <K_d> = -8.5715\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6221 dy = +0.3073 dz = -0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6221 dy = -0.3073 dz = +0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.553151723761 eV  lamdba = +85.20 nm <FT> = +22.7212 <K_x> = +0.3347 <K_d> = -8.5027\r\n",
@@ -4692,11 +4692,11 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601354343641 eV  lamdba = +84.92 nm <FT> = +22.7856 <K_x> = +0.3181 <K_d> = -8.5023\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0476 dy = +0.1230 dz = +0.2068 |d|^2 = +0.0602 f = +0.0215\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0476 dy = -0.1230 dz = -0.2068 |d|^2 = +0.0602 f = +0.0215\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 59.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.635546274387 eV  lamdba = +84.73 nm <FT> = +22.8459 <K_x> = +0.2781 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1179 dy = -0.0200 dz = +0.0860 |d|^2 = +0.0217 f = +0.0078\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1179 dy = +0.0200 dz = -0.0860 |d|^2 = +0.0217 f = +0.0078\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.989501459370 eV  lamdba = +82.72 nm <FT> = +22.8533 <K_x> = +0.7066 <K_d> = -8.5704\r\n",
@@ -4713,42 +4713,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031470675674 eV  lamdba = +77.35 nm <FT> = +23.2242 <K_x> = +2.2784 <K_d> = -9.4711\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4228 dy = -1.0702 dz = -0.8490 |d|^2 = +2.0448 f = +0.8031\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 BSE calculation took 0.018354599 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 BSE calculation took 0.018511886 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 CG: #iterations: 5, estimated error: 1.82320981151e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 CG: #iterations: 5, estimated error: 1.82320981154e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007586913405\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001668956795\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Writing checkpoint to checkpoint_iter_4.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Writing checkpoint to checkpoint_iter_4.hdf5\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 --Total Energy all regions -39.72084001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 --Inter Region SCF Iteration 5 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Region:polarregion 1 is not converged deltaE=6.72138932e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 --Total Energy all regions -39.72084001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 --Inter Region SCF Iteration 5 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -4758,10 +4758,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:51 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0087 +0.0007 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0091 +0.0023 +0.0000\r\n",
@@ -4815,74 +4815,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:56 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Total Energy -40.1457508062\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 DIIs error 0.219656634866\r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:52 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.1816692356\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.128764122054\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.0359184293979\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.1981434648\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.0793380500478\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.016474229221\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2288041953\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.0296202360613\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.0306607304651\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2286963076\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.0312002643586\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot 0.000107887675938\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310476427\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 0.000318973655858\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -0.00235133507844\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478976\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 2.04716167367e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -2.54919804377e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478978\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 1.08244856165e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -2.44298803409e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478982\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 3.44413812205e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -3.91011667489e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 9.06044451721e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -4.391154107e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DIIs error 1.36764879782e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Delta Etot -3.04112290905e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3676488e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Final Single Point Energy -40.2310478983 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Final Local Exc contribution -5.18429688777 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.1457508062\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.219656634866\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.1816692356\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.128764122054\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Delta Etot -0.0359184293979\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.1981434648\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.0793380500478\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Delta Etot -0.016474229221\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Total Energy -40.2288041953\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 DIIs error 0.0296202360613\r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Delta Etot -0.0306607304652\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:57 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2286963076\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 0.0312002643586\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot 0.00010788767608\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310476427\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 0.000318973655903\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -0.00235133507854\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478976\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 2.04716167388e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -2.5491976885e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478978\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 1.08244856224e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -2.44298803409e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478982\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 3.44413813733e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -3.91018772916e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 9.06044468129e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -4.391154107e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DIIs error 1.36763326265e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Delta Etot -3.00559577227e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763326e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Final Single Point Energy -40.2310478983 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Final Local Exc contribution -5.18429688777 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479575567\r\n",
@@ -4902,17 +4902,17 @@
       "T00 ERR ...     14      0   +1.0903483338\r\n",
       "T00 ERR ...     15      0   +1.0921146081\r\n",
       "T00 ERR ...     16      0   +1.7120980743\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0183319173687\r\n",
       "\t\t dy=0.0351817247363\r\n",
       "\t\t dz=-0.014130630526\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DFT calculation took 1.783492825 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DFT calculation took 1.884971797 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -4927,26 +4927,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215507 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -4966,8 +4966,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550607 DQP = -10.550793 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824121 DQP = -0.824562 \r\n",
@@ -4986,23 +4986,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185652 DQP = +1.191529 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187269 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933784 DQP = +1.947615 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 GW calculation took 0.132032734 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53- Davidson ran for 0.007482846secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 GW calculation took 0.136349934 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58- Davidson ran for 0.008260609secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.593064717768 eV  lamdba = +106.96 nm <FT> = +22.7976 <K_d> = -11.2046\r\n",
       "T00 ERR ...    \r\n",
@@ -5012,41 +5012,41 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875650160854 eV  lamdba = +104.42 nm <FT> = +22.4582 <K_d> = -10.5826\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.658721174986 eV  lamdba = +90.78 nm <FT> = +22.2481 <K_d> = -8.5894\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.658721174985 eV  lamdba = +90.78 nm <FT> = +22.2481 <K_d> = -8.5894\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.753158477043 eV  lamdba = +90.16 nm <FT> = +22.2968 <K_d> = -8.5437\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.940927567409 eV  lamdba = +88.95 nm <FT> = +22.3937 <K_d> = -8.4528\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.130538416836 eV  lamdba = +87.75 nm <FT> = +22.7328 <K_d> = -8.6022\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.130538416837 eV  lamdba = +87.75 nm <FT> = +22.7328 <K_d> = -8.6022\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.225578813985 eV  lamdba = +87.17 nm <FT> = +22.8416 <K_d> = -8.6161\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.372864641927 eV  lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.372864641928 eV  lamdba = +86.27 nm <FT> = +22.8643 <K_d> = -8.4915\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 58.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53- Davidson ran for 0.008213646secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58- Davidson ran for 0.009859562secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839645778677 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9794 <K_d> = -8.3606\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.901164503551 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.901164503550 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
@@ -5059,18 +5059,18 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601240001630 eV  lamdba = +84.92 nm <FT> = +22.7837 <K_x> = +0.3209 <K_d> = -8.5034\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0470 dy = -0.1265 dz = -0.2119 |d|^2 = +0.0631 f = +0.0226\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0470 dy = +0.1265 dz = +0.2119 |d|^2 = +0.0631 f = +0.0226\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.636602211576 eV  lamdba = +84.72 nm <FT> = +22.8470 <K_x> = +0.2780 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1196 dy = +0.0241 dz = -0.0843 |d|^2 = +0.0220 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1196 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990202851424 eV  lamdba = +82.72 nm <FT> = +22.8539 <K_x> = +0.7066 <K_d> = -8.5703\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0544 dy = -0.0860 dz = -0.0619 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0544 dy = +0.0860 dz = +0.0619 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.013857674057 eV  lamdba = +82.59 nm <FT> = +22.9052 <K_x> = +0.6681 <K_d> = -8.5594\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0207 dy = -0.0445 dz = +0.0319 |d|^2 = +0.0034 f = +0.0013\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0207 dy = +0.0445 dz = -0.0319 |d|^2 = +0.0034 f = +0.0013\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 69.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.999217943457 eV  lamdba = +77.50 nm <FT> = +23.1691 <K_x> = +2.1906 <K_d> = -9.3604\r\n",
@@ -5080,42 +5080,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031660197433 eV  lamdba = +77.35 nm <FT> = +23.2247 <K_x> = +2.2789 <K_d> = -9.4719\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 BSE calculation took 0.018244695 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 BSE calculation took 0.020690729 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:53 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:58 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 CG: #iterations: 4, estimated error: 2.79197056175e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 CG: #iterations: 4, estimated error: 2.7919705617e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007888332959\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.00169909875\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Writing checkpoint to checkpoint_iter_5.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575395e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 --Total Energy all regions -39.72075119\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 --Inter Region SCF Iteration 6 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Writing checkpoint to checkpoint_iter_5.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575394e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 --Total Energy all regions -39.72075119\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 --Inter Region SCF Iteration 6 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -5125,10 +5125,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0088 +0.0009 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0093 +0.0026 -0.0000\r\n",
@@ -5182,74 +5182,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:54 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:56:59 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.1456999885\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.219656595376\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.1816183995\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.128764123013\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.0359184109961\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.1980926253\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.0793380568514\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.0164742257879\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2287533453\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.0296194045295\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.0306607200513\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2286454607\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.031199442009\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot 0.000107884684716\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309967932\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 0.00031895974361\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -0.00235133250543\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309970481\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 2.04495632834e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -2.54907241981e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309970483\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 1.08223442282e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -2.43524311827e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 DIIs error 3.47373807246e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Delta Etot -3.89981380522e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:55 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DIIs error 9.07910967101e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Delta Etot -4.47357706435e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Total Energy -40.2309970488\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DIIs error 1.36524973043e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Delta Etot -2.91322521662e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Total Energy has converged to -2.91322522e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524973e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Final Single Point Energy -40.2309970488 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Final Local Exc contribution -5.18429673679 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.1456999885\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.219656595376\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.1816183995\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.128764123013\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.0359184109961\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.1980926253\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.0793380568514\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.0164742257879\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2287533453\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.0296194045295\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.0306607200513\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2286454607\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.031199442009\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot 0.000107884684716\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309967932\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 0.000318959743589\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -0.00235133250545\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970481\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 2.04495632829e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -2.54907277508e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970483\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 1.08223442408e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -2.43417730417e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 3.47373809631e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -3.90059540223e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 DIIs error 9.07910970967e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Delta Etot -4.46647163699e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:0 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Total Energy -40.2309970488\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DIIs error 1.36524774641e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Delta Etot -2.95585778076e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524775e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Final Single Point Energy -40.2309970488 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Final Local Exc contribution -5.18429673679 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479524769\r\n",
@@ -5269,17 +5269,17 @@
       "T00 ERR ...     14      0   +1.0903893072\r\n",
       "T00 ERR ...     15      0   +1.0921185208\r\n",
       "T00 ERR ...     16      0   +1.7121036372\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0188937217358\r\n",
       "\t\t dy=0.035289848783\r\n",
       "\t\t dz=-0.0142242586416\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DFT calculation took 1.791447578 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DFT calculation took 1.880276047 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -5294,26 +5294,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215511 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -5333,8 +5333,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550602 DQP = -10.550788 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824116 DQP = -0.824559 \r\n",
@@ -5353,23 +5353,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185687 DQP = +1.191528 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187296 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933786 DQP = +1.947617 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 GW calculation took 0.13168014 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56- Davidson ran for 0.010490099secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 GW calculation took 0.137455906 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1- Davidson ran for 0.00951518secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.591622701921 eV  lamdba = +106.97 nm <FT> = +22.7934 <K_d> = -11.2018\r\n",
       "T00 ERR ...    \r\n",
@@ -5385,29 +5385,29 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.942229649741 eV  lamdba = +88.94 nm <FT> = +22.3946 <K_d> = -8.4523\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.130018412425 eV  lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.130018412426 eV  lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226017803698 eV  lamdba = +87.16 nm <FT> = +22.8417 <K_d> = -8.6157\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.373871220742 eV  lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.373871220743 eV  lamdba = +86.27 nm <FT> = +22.8652 <K_d> = -8.4914\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 57.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56- Davidson ran for 0.008272854secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1- Davidson ran for 0.008334168secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839021873090 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9784 <K_d> = -8.3602\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915\r\n",
@@ -5418,7 +5418,7 @@
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.965874301220 eV  lamdba = +88.79 nm <FT> = +21.3569 <K_x> = +1.1849 <K_d> = -8.5759\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3166 dz = +0.6421 |d|^2 = +0.8999 f = +0.3079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3166 dz = -0.6421 |d|^2 = +0.8999 f = +0.3079\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551521590708 eV  lamdba = +85.21 nm <FT> = +22.7172 <K_x> = +0.3379 <K_d> = -8.5036\r\n",
@@ -5426,63 +5426,63 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601199370555 eV  lamdba = +84.92 nm <FT> = +22.7829 <K_x> = +0.3222 <K_d> = -8.5039\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0465 dy = +0.1282 dz = +0.2142 |d|^2 = +0.0645 f = +0.0231\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0465 dy = -0.1282 dz = -0.2142 |d|^2 = +0.0645 f = +0.0231\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637094842539 eV  lamdba = +84.72 nm <FT> = +22.8476 <K_x> = +0.2779 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1202 dy = -0.0262 dz = +0.0832 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1202 dy = +0.0262 dz = -0.0832 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990522848015 eV  lamdba = +82.72 nm <FT> = +22.8541 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0542 dy = -0.0870 dz = -0.0606 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014389990470 eV  lamdba = +82.59 nm <FT> = +22.9061 <K_x> = +0.6675 <K_d> = -8.5592\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0192 dy = +0.0442 dz = -0.0312 |d|^2 = +0.0033 f = +0.0012\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014389990471 eV  lamdba = +82.59 nm <FT> = +22.9061 <K_x> = +0.6675 <K_d> = -8.5592\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0192 dy = -0.0442 dz = +0.0312 |d|^2 = +0.0033 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.999102976035 eV  lamdba = +77.50 nm <FT> = +23.1687 <K_x> = +2.1895 <K_d> = -9.3590\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.999102976036 eV  lamdba = +77.50 nm <FT> = +23.1687 <K_x> = +2.1895 <K_d> = -9.3590\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8962 dy = -0.8748 dz = +0.5851 |d|^2 = +1.9108 f = +0.7490\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031749344903 eV  lamdba = +77.35 nm <FT> = +23.2249 <K_x> = +2.2793 <K_d> = -9.4725\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4357 dy = +1.0789 dz = +0.8320 |d|^2 = +2.0461 f = +0.8037\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 BSE calculation took 0.021329569 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 BSE calculation took 0.020476852 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 CG: #iterations: 3, estimated error: 4.09466171242e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 CG: #iterations: 3, estimated error: 4.09466171205e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008027741751\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001713039629\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Writing checkpoint to checkpoint_iter_6.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139745e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807228\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 --Total Energy all regions -39.72070933\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 --Inter Region SCF Iteration 7 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Writing checkpoint to checkpoint_iter_6.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139743e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 --Total Energy all regions -39.72070933\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 --Inter Region SCF Iteration 7 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -5492,10 +5492,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0010 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -5549,74 +5549,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:56 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:1 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Total Energy -40.1456786595\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 DIIs error 0.219656579317\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Total Energy -40.1815970641\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 DIIs error 0.128764124506\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Delta Etot -0.0359184046257\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Total Energy -40.1980712894\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 DIIs error 0.079338060238\r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Delta Etot -0.0164742252934\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:57 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2287320064\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 0.0296189713791\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -0.0306607169967\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2286241232\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 0.0311990138352\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot 0.000107883174337\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309754546\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 0.000318952654866\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -0.00235133140116\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757095\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 2.0439022111e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -2.54900754726e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757098\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 1.08213101672e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -2.43225883878e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 3.48776078786e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -3.89427157188e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 9.08746728543e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -4.49560388915e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DIIs error 1.36398947213e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Delta Etot -2.99849034491e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36398947e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Final Single Point Energy -40.2309757102 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Final Local Exc contribution -5.18429667271 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Total Energy -40.1456786595\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 DIIs error 0.219656579317\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Total Energy -40.1815970641\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 DIIs error 0.128764124506\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Delta Etot -0.0359184046258\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Total Energy -40.1980712894\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 DIIs error 0.079338060238\r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Delta Etot -0.0164742252933\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:2 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2287320064\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 0.0296189713791\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -0.0306607169967\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2286241232\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 0.0311990138352\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot 0.000107883174238\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309754546\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 0.000318952654853\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -0.00235133140112\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757095\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 2.04390221078e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -2.5490073341e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757098\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 1.08213101408e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -2.43261411015e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 3.48776073997e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -3.89348997487e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 9.08746724804e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -4.50128823104e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DIIs error 1.36400023439e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Delta Etot -2.96296320812e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Total Energy has converged to -2.96296321e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400023e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Final Single Point Energy -40.2309757102 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Final Local Exc contribution -5.18429667271 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479503288\r\n",
@@ -5636,17 +5636,17 @@
       "T00 ERR ...     14      0   +1.0904089753\r\n",
       "T00 ERR ...     15      0   +1.0921192259\r\n",
       "T00 ERR ...     16      0   +1.7121060048\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.019166430632\r\n",
       "\t\t dy=0.0353304094202\r\n",
       "\t\t dz=-0.014266790291\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DFT calculation took 1.881628689 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DFT calculation took 1.976197998 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -5661,26 +5661,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215513 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -5700,8 +5700,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550600 DQP = -10.550785 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824114 DQP = -0.824558 \r\n",
@@ -5720,23 +5720,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185697 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289809 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933787 DQP = +1.947618 \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 GW calculation took 0.129598228 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58- Davidson ran for 0.007524341secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 GW calculation took 0.136649623 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3- Davidson ran for 0.007655289secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590948138085 eV  lamdba = +106.98 nm <FT> = +22.7914 <K_d> = -11.2005\r\n",
       "T00 ERR ...    \r\n",
@@ -5752,52 +5752,52 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.942847602718 eV  lamdba = +88.93 nm <FT> = +22.3950 <K_d> = -8.4521\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129792949684 eV  lamdba = +87.76 nm <FT> = +22.7316 <K_d> = -8.6018\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129792949683 eV  lamdba = +87.76 nm <FT> = +22.7316 <K_d> = -8.6018\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226230404708 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374359431946 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374359431945 eV  lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58- Davidson ran for 0.008208083secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3- Davidson ran for 0.011161974secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838742603869 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9779 <K_d> = -8.3600\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.900151419310 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0291 <K_d> = -8.4230\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1910 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966090966324 eV  lamdba = +88.79 nm <FT> = +21.3572 <K_x> = +1.1855 <K_d> = -8.5766\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3180 dz = +0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551305432774 eV  lamdba = +85.22 nm <FT> = +22.7166 <K_x> = +0.3384 <K_d> = -8.5037\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1701 dy = -0.0698 dz = +0.0436 |d|^2 = +0.0357 f = +0.0127\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601181237015 eV  lamdba = +84.92 nm <FT> = +22.7825 <K_x> = +0.3228 <K_d> = -8.5041\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601181237014 eV  lamdba = +84.92 nm <FT> = +22.7825 <K_x> = +0.3228 <K_d> = -8.5041\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0462 dy = -0.1289 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637336086247 eV  lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637336086246 eV  lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1204 dy = +0.0272 dz = -0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990679940380 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5702\r\n",
@@ -5814,42 +5814,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031795871956 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2796 <K_d> = -9.4728\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4390 dy = -1.0806 dz = -0.8282 |d|^2 = +2.0464 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 BSE calculation took 0.018268673 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 BSE calculation took 0.021507331 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:58 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:3 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 CG: #iterations: 3, estimated error: 2.04896588862e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 CG: #iterations: 3, estimated error: 2.04896588882e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008093249469\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001719590401\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Writing checkpoint to checkpoint_iter_7.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559467e-05 RMS Dmat=0.0006341409488 MaxDmat=0.00365354868\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Region:polarregion 1 is converged deltaE=6.55077184e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 --Total Energy all regions -39.72069171\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 --Inter Region SCF Iteration 8 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Writing checkpoint to checkpoint_iter_7.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559469e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Region:polarregion 1 is converged deltaE=6.550771841e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 --Total Energy all regions -39.72069171\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 --Inter Region SCF Iteration 8 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -5859,10 +5859,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -5916,74 +5916,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:55:59 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:4 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.1456674358\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.219656572574\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.1815858382\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.128764125572\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.0359184023832\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.1980600637\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.0793380619141\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.0164742254361\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2287207798\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.0296187555716\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.0306607161757\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2286128974\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.0311988005347\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot 0.000107882427159\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309642283\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 0.000318949140044\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -0.00235133091564\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644832\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 2.04339949216e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -2.54897564389e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644835\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 1.08208146484e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -2.43076669904e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644838\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 3.49441974118e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -3.89043464111e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 9.0913321547e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -4.52118342764e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DIIs error 1.36335337035e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Delta Etot -3.06954461848e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335337e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Final Single Point Energy -40.2309644839 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Final Local Exc contribution -5.18429664439 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.1456674358\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.219656572574\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.1815858382\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.128764125572\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.0359184023832\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.1980600637\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.0793380619141\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.0164742254361\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2287207798\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.0296187555716\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.0306607161757\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2286128974\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.0311988005347\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot 0.000107882427145\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309642283\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 0.000318949140004\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -0.00235133091564\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309644832\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 2.04339949262e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -2.54897621232e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309644835\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 1.08208146572e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -2.43041142767e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Total Energy -40.2309644838\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 DIIs error 3.49441974866e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Delta Etot -3.89007936974e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:5 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DIIs error 9.09133222303e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Delta Etot -4.52615722679e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DIIs error 1.36338101903e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Delta Etot -2.9487523534e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36338102e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Final Single Point Energy -40.2309644839 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Final Local Exc contribution -5.18429664439 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479491943\r\n",
@@ -6003,17 +6003,17 @@
       "T00 ERR ...     14      0   +1.0904185659\r\n",
       "T00 ERR ...     15      0   +1.0921194594\r\n",
       "T00 ERR ...     16      0   +1.7121072410\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0192977061247\r\n",
       "\t\t dy=0.0353471737007\r\n",
       "\t\t dz=-0.0142862509553\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DFT calculation took 1.779117481 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DFT calculation took 1.885119829 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -6028,26 +6028,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:0 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215513 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -6067,8 +6067,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550599 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824113 DQP = -0.824557 \r\n",
@@ -6087,27 +6087,27 @@
       "T00 ERR ...   Level =   14 PQP = +1.185714 DQP = +1.191516 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289807 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 GW calculation took 0.130950724 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1- Davidson ran for 0.007429524secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 GW calculation took 0.140322309 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6- Davidson ran for 0.007509033secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590627550521 eV  lamdba = +106.98 nm <FT> = +22.7905 <K_d> = -11.2000\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590627550520 eV  lamdba = +106.98 nm <FT> = +22.7905 <K_d> = -11.2000\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768399831501 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768399831500 eV  lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.826923914522 eV  lamdba = +104.85 nm <FT> = +22.4823 <K_d> = -10.6554\r\n",
       "T00 ERR ...    \r\n",
@@ -6127,27 +6127,27 @@
       "T00 ERR ...   T =   10 Omega = +14.374586671073 eV  lamdba = +86.26 nm <FT> = +22.8659 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1- Davidson ran for 0.008301627secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6- Davidson ran for 0.008255007secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838611776691 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9777 <K_d> = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.899998164265 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.899998164264 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
@@ -6160,14 +6160,14 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601169987715 eV  lamdba = +84.92 nm <FT> = +22.7823 <K_x> = +0.3231 <K_d> = -8.5042\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0460 dy = +0.1293 dz = +0.2158 |d|^2 = +0.0654 f = +0.0234\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1293 dz = -0.2158 |d|^2 = +0.0654 f = +0.0234\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637446478204 eV  lamdba = +84.71 nm <FT> = +22.8480 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0277 dz = +0.0823 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637446478203 eV  lamdba = +84.71 nm <FT> = +22.8480 <K_x> = +0.2778 <K_d> = -8.4884\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0277 dz = -0.0823 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.990749664800 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.990749664799 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0877 dz = +0.0596 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014741423125 eV  lamdba = +82.59 nm <FT> = +22.9067 <K_x> = +0.6671 <K_d> = -8.5591\r\n",
@@ -6181,42 +6181,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031813694298 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 BSE calculation took 0.018293459 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 BSE calculation took 0.018354201 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 CG: #iterations: 2, estimated error: 2.73665623658e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 CG: #iterations: 2, estimated error: 2.73665623748e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008124374894\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001722702944\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Writing checkpoint to checkpoint_iter_8.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497925e-06 RMS Dmat=0.000301043846 MaxDmat=0.00173324349\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Region:polarregion 1 is converged deltaE=3.112542538e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 --Total Energy all regions -39.72068217\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 --Inter Region SCF Iteration 9 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Writing checkpoint to checkpoint_iter_8.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418498003e-06 RMS Dmat=0.0003010438461 MaxDmat=0.001733243491\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Region:polarregion 1 is converged deltaE=3.11254254e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 --Total Energy all regions -39.72068217\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 --Inter Region SCF Iteration 9 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -6226,10 +6226,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -6283,74 +6283,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:1 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:6 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.145662034\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.219656569436\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.1815804354\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.128764126109\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.035918401391\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.1980546609\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.0793380627148\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.0164742255418\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.2287153768\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.0296186506909\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.0306607158465\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.2286074947\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.0311986969051\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot 0.000107882067439\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Total Energy -40.2309588254\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 DIIs error 0.00031894744451\r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Delta Etot -0.00235133068766\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:2 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590803\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 2.0431589475e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -2.54895965668e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590805\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 1.08205769809e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -2.43019826485e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 3.4975992219e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -3.88972409837e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 9.09315466686e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -4.52189397038e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy -40.230959081\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DIIs error 1.36308101777e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Delta Etot -3.01980662698e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36308102e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Final Single Point Energy -40.230959081 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Final Local Exc contribution -5.18429663115 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Total Energy -40.145662034\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 DIIs error 0.219656569436\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Total Energy -40.1815804354\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 DIIs error 0.128764126109\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Delta Etot -0.035918401391\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Total Energy -40.1980546609\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 DIIs error 0.0793380627148\r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Delta Etot -0.0164742255418\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:7 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2287153768\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 0.0296186506909\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -0.0306607158465\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2286074947\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 0.0311986969051\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot 0.000107882067461\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309588254\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 0.000318947444581\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -0.0023513306878\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590803\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 2.04315894887e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -2.54895851981e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590805\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 1.08205770034e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -2.43048248194e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 3.49759927458e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -3.88943988128e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 9.09315489352e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -4.52331505585e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy -40.230959081\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DIIs error 1.36308694222e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Delta Etot -3.07665004584e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Total Energy has converged to -3.07665005e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36308694e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Final Single Point Energy -40.230959081 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Final Local Exc contribution -5.18429663115 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479486478\r\n",
@@ -6370,17 +6370,17 @@
       "T00 ERR ...     14      0   +1.0904231683\r\n",
       "T00 ERR ...     15      0   +1.0921195357\r\n",
       "T00 ERR ...     16      0   +1.7121078357\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193606710084\r\n",
       "\t\t dy=0.0353547140009\r\n",
       "\t\t dz=-0.0142953891773\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DFT calculation took 1.7815127 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DFT calculation took 1.87883036 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -6395,26 +6395,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -6434,8 +6434,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -6454,31 +6454,31 @@
       "T00 ERR ...   Level =   14 PQP = +1.185716 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187304 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 GW calculation took 0.130508382 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3- Davidson ran for 0.007471172secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 GW calculation took 0.138532474 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8- Davidson ran for 0.007512623secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590450210929 eV  lamdba = +106.98 nm <FT> = +22.7900 <K_d> = -11.1996\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590450210928 eV  lamdba = +106.98 nm <FT> = +22.7900 <K_d> = -11.1996\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768436915408 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827074595569 eV  lamdba = +104.84 nm <FT> = +22.4832 <K_d> = -10.6561\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +11.875195227654 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748\r\n",
+      "T00 ERR ...   T =    4 Omega = +11.875195227655 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656657594868 eV  lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
@@ -6494,21 +6494,21 @@
       "T00 ERR ...   T =   10 Omega = +14.374676546668 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3- Davidson ran for 0.008286308secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8- Davidson ran for 0.00840619secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838549782372 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9776 <K_d> = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5302 dy = -0.4089 dz = +0.3397 |d|^2 = +0.5638 f = +0.1911\r\n",
@@ -6527,11 +6527,11 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601152862158 eV  lamdba = +84.92 nm <FT> = +22.7822 <K_x> = +0.3232 <K_d> = -8.5043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0460 dy = +0.1295 dz = +0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1295 dz = -0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637499005976 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0280 dz = +0.0821 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0280 dz = -0.0821 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990772476224 eV  lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
@@ -6548,42 +6548,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031811994955 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 BSE calculation took 0.018295633 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 BSE calculation took 0.018570259 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:8 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 CG: #iterations: 1, estimated error: 4.81073266842e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 CG: #iterations: 1, estimated error: 4.81073266898e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008138909845\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724156439\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Writing checkpoint to checkpoint_iter_9.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.12469431e-06 RMS Dmat=0.0001436156627 MaxDmat=0.00082678158\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 --Total Energy all regions -39.7206776\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 --Inter Region SCF Iteration 10 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Writing checkpoint to checkpoint_iter_9.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694175e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815799\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 --Total Energy all regions -39.7206776\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 --Inter Region SCF Iteration 10 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -6593,10 +6593,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:3 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -6650,74 +6650,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:9 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Total Energy -40.1456604338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 DIIs error 0.219656568785\r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:4 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.1815788354\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.128764126716\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.035918401647\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.1980530614\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.0793380631784\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.0164742259409\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2287137776\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.0296185989468\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.0306607162725\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2286058958\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.0311986456688\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot 0.000107881870235\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309572264\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 0.000318946537659\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -0.0023513306173\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309574813\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 2.04304566871e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -2.54895027751e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309574815\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 1.08204648148e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -2.42984299348e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.2309574819\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 3.49909565116e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -3.88915566418e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 9.09400775388e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -4.52686776953e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DIIs error 1.36295116356e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Delta Etot -3.11217718263e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Total Energy has converged to -3.11217718e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36295116e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Final Single Point Energy -40.230957482 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Final Local Exc contribution -5.18429662622 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.1456604338\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.219656568785\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.1815788354\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.128764126716\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.0359184016469\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.1980530614\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.0793380631784\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.016474225941\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2287137776\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.0296185989468\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.0306607162725\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2286058958\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.0311986456688\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot 0.000107881870179\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309572264\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 0.000318946537718\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -0.00235133061724\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309574813\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 2.04304566759e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -2.54895056173e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309574815\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 1.08204648209e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -2.42977193921e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Total Energy -40.2309574819\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 DIIs error 3.49909563606e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Delta Etot -3.88929777273e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:10 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DIIs error 9.09400752493e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Delta Etot -4.52473614132e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DIIs error 1.36294442679e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Delta Etot -3.07665004584e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Total Energy has converged to -3.07665005e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294443e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Final Single Point Energy -40.230957482 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Final Local Exc contribution -5.18429662622 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479484809\r\n",
@@ -6737,17 +6737,17 @@
       "T00 ERR ...     14      0   +1.0904252837\r\n",
       "T00 ERR ...     15      0   +1.0921194365\r\n",
       "T00 ERR ...     16      0   +1.7121080246\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193908901714\r\n",
       "\t\t dy=0.0353579235205\r\n",
       "\t\t dz=-0.0142991897414\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DFT calculation took 1.78841876 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DFT calculation took 1.881531967 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -6762,26 +6762,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -6801,8 +6801,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -6821,29 +6821,29 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187307 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 GW calculation took 0.135238184 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5- Davidson ran for 0.008685261secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 GW calculation took 0.138343589 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11- Davidson ran for 0.007757408secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590378251002 eV  lamdba = +106.99 nm <FT> = +22.7898 <K_d> = -11.1995\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768459600268 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768459600269 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.827147917114 eV  lamdba = +104.84 nm <FT> = +22.4836 <K_d> = -10.6565\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.827147917115 eV  lamdba = +104.84 nm <FT> = +22.4836 <K_d> = -10.6565\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875176908406 eV  lamdba = +104.42 nm <FT> = +22.4497 <K_d> = -10.5745\r\n",
       "T00 ERR ...    \r\n",
@@ -6853,7 +6853,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943325046028 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129617129980 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129617129981 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226395150804 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -6861,32 +6861,32 @@
       "T00 ERR ...   T =   10 Omega = +14.374727953325 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5- Davidson ran for 0.00872232secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11- Davidson ran for 0.008354435secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838520845897 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4088 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899890198139 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1894 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2218\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1894 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.966235210320 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5771\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9015 f = +0.3085\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.966235210321 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5771\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9015 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551129761586 eV  lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
@@ -6897,60 +6897,60 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0656 f = +0.0235\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637524140369 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637524140370 eV  lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990787877179 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014795400448 eV  lamdba = +82.59 nm <FT> = +22.9068 <K_x> = +0.6670 <K_d> = -8.5591\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0178 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0178 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.998976143326 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3578\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.998976143327 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3578\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8939 dy = -0.8746 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031815738035 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4413 dy = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 BSE calculation took 0.020397995 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 BSE calculation took 0.018918676 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:5 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 CG: #iterations: 1, estimated error: 2.35101934208e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 CG: #iterations: 1, estimated error: 2.35101934036e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008146013497\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724866804\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Writing checkpoint to checkpoint_iter_10.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845047e-07 RMS Dmat=6.754438202e-05 MaxDmat=0.000388275172\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Region:polarregion 1 is converged deltaE=7.103651365e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 --Total Energy all regions -39.72067635\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 --Inter Region SCF Iteration 11 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Writing checkpoint to checkpoint_iter_10.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845971e-07 RMS Dmat=6.754438192e-05 MaxDmat=0.0003882751713\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Region:polarregion 1 is converged deltaE=7.103651352e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 --Total Energy all regions -39.72067635\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 --Inter Region SCF Iteration 11 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -6960,10 +6960,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -7017,74 +7017,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:6 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:11 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.1456588366\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.219656567759\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.1815772378\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.1287641267\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.0359184011559\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.1980514636\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.0793380633235\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.0164742258369\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2287121796\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.0296185737691\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.0306607159856\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2286042978\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.0311986208618\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot 0.00010788179889\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309556284\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 0.00031894618209\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -0.00235133055182\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309558833\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 2.04299058691e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -2.54894743534e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309558835\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 1.08204104768e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -2.42941666784e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 DIIs error 3.49982305003e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Delta Etot -3.88759247016e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:7 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DIIs error 9.09442063109e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Delta Etot -4.54178916698e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DIIs error 1.36283073699e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Delta Etot -2.95585778076e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283074e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Final Single Point Energy -40.2309558839 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Final Local Exc contribution -5.18429662278 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Total Energy -40.1456588366\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 DIIs error 0.219656567759\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Total Energy -40.1815772378\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 DIIs error 0.1287641267\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Delta Etot -0.0359184011559\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Total Energy -40.1980514636\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 DIIs error 0.0793380633235\r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Delta Etot -0.0164742258369\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:12 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2287121796\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 0.0296185737691\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -0.0306607159857\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2286042978\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 0.0311986208618\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot 0.000107881798989\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309556284\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 0.000318946182111\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -0.00235133055176\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558832\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 2.04299058543e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -2.54894793272e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558835\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 1.0820410449e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -2.42962983066e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 3.49982301906e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -3.88823195863e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 9.0944204671e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -4.53752591056e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DIIs error 1.3628191665e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Delta Etot -2.92033064397e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Total Energy has converged to -2.92033064e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281917e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Final Single Point Energy -40.2309558839 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Final Local Exc contribution -5.18429662278 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479483211\r\n",
@@ -7104,17 +7104,17 @@
       "T00 ERR ...     14      0   +1.0904263813\r\n",
       "T00 ERR ...     15      0   +1.0921194728\r\n",
       "T00 ERR ...     16      0   +1.7121081955\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194054623401\r\n",
       "\t\t dy=0.035359538859\r\n",
       "\t\t dz=-0.0143011207828\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DFT calculation took 1.786513387 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DFT calculation took 1.882970238 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -7129,26 +7129,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -7168,8 +7168,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -7188,23 +7188,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187297 DQP = +1.289810 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 GW calculation took 0.132526959 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8- Davidson ran for 0.007466843secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 GW calculation took 0.138507241 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13- Davidson ran for 0.007553077secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590344971899 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -7216,11 +7216,11 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656575507219 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.750177897104 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.750177897105 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943357642800 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129606648007 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129606648008 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226405980500 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
@@ -7228,24 +7228,24 @@
       "T00 ERR ...   T =   10 Omega = +14.374752757973 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8- Davidson ran for 0.008410099secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13- Davidson ran for 0.008334508secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838506640191 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899873480357 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
@@ -7256,22 +7256,22 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.551119373005 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.551119373006 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601149540692 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637535725429 eV  lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1207 dy = -0.0281 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1207 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990795226243 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014806800724 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014806800725 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
@@ -7282,42 +7282,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031817507850 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 BSE calculation took 0.01836905 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 BSE calculation took 0.018444133 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:13 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 CG: #iterations: 1, estimated error: 1.1527491746e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 CG: #iterations: 1, estimated error: 1.15274917634e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008149399292\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725205383\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Writing checkpoint to checkpoint_iter_11.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.07599066e-06 RMS Dmat=3.268857241e-05 MaxDmat=0.0001881162357\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Region:polarregion 1 is converged deltaE=3.385795556e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 --Total Energy all regions -39.72067494\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 --Inter Region SCF Iteration 12 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Writing checkpoint to checkpoint_iter_11.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.07599066e-06 RMS Dmat=3.26885725e-05 MaxDmat=0.0001881162363\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Region:polarregion 1 is converged deltaE=3.385795562e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 --Total Energy all regions -39.72067494\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 --Inter Region SCF Iteration 12 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -7327,10 +7327,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -7384,74 +7384,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:8 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:14 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.1456579855\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.219656567285\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.1815763865\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.128764126699\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Delta Etot -0.0359184009341\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.1980506123\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.0793380633948\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Delta Etot -0.0164742257932\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Total Energy -40.2287113281\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 DIIs error 0.02961856188\r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Delta Etot -0.0306607158591\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:9 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2286034464\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 0.0311986091432\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot 0.000107881764464\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309547769\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 0.000318946011487\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -0.00235133052114\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550318\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 2.04296438155e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -2.54894558793e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.230955032\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 1.08203845882e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -2.43062459049e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550324\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 3.50016892133e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -3.88823195863e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 9.09461794428e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -4.53397319689e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DIIs error 1.36283088404e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Delta Etot -3.04112290905e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283088e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Final Single Point Energy -40.2309550325 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Final Local Exc contribution -5.18429662116 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.1456579855\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.219656567285\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.1815763865\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.128764126699\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.0359184009341\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.1980506123\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.0793380633948\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.0164742257933\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2287113281\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.02961856188\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.030660715859\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2286034464\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.0311986091432\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot 0.000107881764436\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2309547769\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 0.000318946011582\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -0.00235133052118\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2309550318\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 2.04296438113e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -2.54894523266e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.230955032\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 1.08203845947e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -2.43026931912e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Total Energy -40.2309550324\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 DIIs error 3.50016890252e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Delta Etot -3.88851617572e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:15 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DIIs error 9.09461761978e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Delta Etot -4.53184156868e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DIIs error 1.36282852672e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Delta Etot -3.00559577227e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36282853e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Final Single Point Energy -40.2309550325 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Final Local Exc contribution -5.18429662116 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479482359\r\n",
@@ -7471,17 +7471,17 @@
       "T00 ERR ...     14      0   +1.0904269123\r\n",
       "T00 ERR ...     15      0   +1.0921195005\r\n",
       "T00 ERR ...     16      0   +1.7121082860\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194123783367\r\n",
       "\t\t dy=0.0353603058229\r\n",
-      "\t\t dz=-0.0143020631975\r\n",
+      "\t\t dz=-0.0143020631976\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DFT calculation took 1.782161779 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DFT calculation took 1.883473537 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -7496,26 +7496,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -7535,8 +7535,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -7555,23 +7555,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 GW calculation took 0.130529132 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10- Davidson ran for 0.007451445secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 GW calculation took 0.137061161 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16- Davidson ran for 0.008321312secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590329093675 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -7581,7 +7581,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875163050679 eV  lamdba = +104.42 nm <FT> = +22.4495 <K_d> = -10.5744\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.656562725968 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.656562725969 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.750159183097 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
       "T00 ERR ...    \r\n",
@@ -7592,54 +7592,54 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226411027886 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374764553029 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374764553030 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10- Davidson ran for 0.008330801secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16- Davidson ran for 0.008359785secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838499953470 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899865540830 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2217\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2217\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966251916704 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1861 <K_d> = -8.5772\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551114195996 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601148896628 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637541448205 eV  lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637541448206 eV  lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1207 dy = -0.0282 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990798793286 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.014812454503 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014812454504 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998971734873 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3577\r\n",
@@ -7649,42 +7649,42 @@
       "T00 ERR ...   S =   10 Omega = +16.031818467737 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 BSE calculation took 0.018333494 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 BSE calculation took 0.019279374 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:10 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 CG: #iterations: 0, estimated error: 2.59639218886e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 CG: #iterations: 0, estimated error: 2.59639219623e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008150807097\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725346164\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Writing checkpoint to checkpoint_iter_12.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057400057e-07 RMS Dmat=1.562126833e-05 MaxDmat=8.998903901e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Region:polarregion 1 is converged deltaE=1.407804551e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 --Total Energy all regions -39.72067419\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 --Inter Region SCF Iteration 13 of 50\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Writing checkpoint to checkpoint_iter_12.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057400199e-07 RMS Dmat=1.56212684e-05 MaxDmat=8.998903949e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Region:polarregion 1 is converged deltaE=1.407804557e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 --Total Energy all regions -39.72067419\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 --Inter Region SCF Iteration 13 of 50\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -7694,10 +7694,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 1350 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -7751,74 +7751,74 @@
       "T00 ERR ...   H   +63.3627 +17.1020 +18.3492   +0.0819   -0.0014 -0.0005 +0.0014\r\n",
       "T00 ERR ...               ... (1300 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:56:11 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:57:16 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.1456570578\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.219656567344\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.1815754588\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.128764126813\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.0359184010677\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.1980496847\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.0793380634538\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.0164742258849\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2287104007\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.0296185567801\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.0306607159878\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.228602519\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.0311986040824\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot 0.000107881740568\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309538495\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 0.000318945907414\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -0.00235133051968\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541044\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 2.04295313205e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -2.54894409579e-07\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541046\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 1.08203733928e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -2.42984299348e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.230954105\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 3.50031743011e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -3.88880039282e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 9.09470111915e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -4.53397319689e-11\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DIIs error 1.36281516267e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Delta Etot -2.99849034491e-12\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281516e-09\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Final Single Point Energy -40.2309541051 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Final Local Exc contribution -5.18429662085 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Total Energy -40.1456570578\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 DIIs error 0.219656567344\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Total Energy -40.1815754588\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 DIIs error 0.128764126813\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Delta Etot -0.0359184010677\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Total Energy -40.1980496847\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 DIIs error 0.0793380634538\r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Delta Etot -0.016474225885\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:17 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2287104007\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 0.0296185567801\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -0.0306607159878\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.228602519\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 0.0311986040824\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot 0.000107881740625\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309538495\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 0.000318945907537\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -0.00235133051964\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541044\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 2.04295312962e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -2.54894445106e-07\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541046\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 1.0820373355e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -2.43034037339e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.230954105\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 3.5003173656e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -3.88901355564e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 9.09470050537e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -4.53113102594e-11\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DIIs error 1.36278524813e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Delta Etot -3.04112290905e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36278525e-09\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Final Single Point Energy -40.2309541051 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Final Local Exc contribution -5.18429662085 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479481419\r\n",
@@ -7838,17 +7838,17 @@
       "T00 ERR ...     14      0   +1.0904272018\r\n",
       "T00 ERR ...     15      0   +1.0921195649\r\n",
       "T00 ERR ...     16      0   +1.7121083820\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194153826546\r\n",
       "\t\t dy=0.0353605995109\r\n",
       "\t\t dz=-0.0143024467086\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DFT calculation took 1.783717169 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DFT calculation took 1.884280232 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -7863,26 +7863,26 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Using 2 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Using 2 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:12 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -7902,8 +7902,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -7922,25 +7922,25 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933789 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 GW calculation took 0.129787007 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13- Davidson ran for 0.007454772secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 GW calculation took 0.136376533 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18- Davidson ran for 0.00745411secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590322009247 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768478789870 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824\r\n",
       "T00 ERR ...    \r\n",
@@ -7950,48 +7950,48 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656557401560 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.750151204387 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.750151204386 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943379288664 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129599168816 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129599168817 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226413303831 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374769677448 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374769677449 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13- Davidson ran for 0.008481101secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18- Davidson ran for 0.008312082secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.838497169352 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4086 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...   S =    1 Omega = +13.838497169351 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899862166586 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966254216114 eV  lamdba = +88.79 nm <FT> = +21.3574 <K_x> = +1.1861 <K_d> = -8.5772\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551112061046 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0704 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0704 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601148654678 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043\r\n",
@@ -8016,24 +8016,24 @@
       "T00 ERR ...   S =   10 Omega = +16.031818856019 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 BSE calculation took 0.018482612 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 BSE calculation took 0.018380454 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 CG: #iterations: 0, estimated error: 1.32052616626e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 CG: #iterations: 0, estimated error: 1.3205261599e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008151697285\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725435183\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Writing checkpoint to checkpoint_iter_13.hdf5\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.25086282e-07 RMS Dmat=6.67498391e-06 MaxDmat=3.834895702e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Region:polarregion 1 is converged deltaE=8.90188028e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 --Total Energy all regions -39.72067327\r\n",
-      "T00 ERR ... 2024-2-1 4:56:13 Job converged after 13 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Writing checkpoint to checkpoint_iter_13.hdf5\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861683e-07 RMS Dmat=6.674983932e-06 MaxDmat=3.834895709e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Region:polarregion 1 is converged deltaE=8.9018803e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 --Total Energy all regions -39.72067327\r\n",
+      "T00 ERR ... 2024-2-1 10:57:19 Job converged after 13 iterations.\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -8065,10 +8065,10 @@
    "execution_count": 28,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:14.137580Z",
-     "iopub.status.busy": "2024-02-01T04:56:14.137368Z",
-     "iopub.status.idle": "2024-02-01T04:56:14.140232Z",
-     "shell.execute_reply": "2024-02-01T04:56:14.139609Z"
+     "iopub.execute_input": "2024-02-01T10:57:19.889545Z",
+     "iopub.status.busy": "2024-02-01T10:57:19.889069Z",
+     "iopub.status.idle": "2024-02-01T10:57:19.892046Z",
+     "shell.execute_reply": "2024-02-01T10:57:19.891451Z"
     }
    },
    "outputs": [],
diff --git a/xtp-tutorials/QMMM_LAMMPS.html b/xtp-tutorials/QMMM_LAMMPS.html
index f9f3f05e0..44f806009 100644
--- a/xtp-tutorials/QMMM_LAMMPS.html
+++ b/xtp-tutorials/QMMM_LAMMPS.html
@@ -439,7 +439,7 @@ <h2>Interacting with the XTP command line interface<a class="headerlink" href="#
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Runs excitation/charge transport tools
 
@@ -519,7 +519,7 @@ <h2>Check the mapping<a class="headerlink" href="#Check-the-mapping" title="Perm
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... mapchecker
@@ -585,7 +585,7 @@ <h2>Neighborlist Calculation<a class="headerlink" href="#Neighborlist-Calculatio
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... neighborlist
@@ -629,7 +629,7 @@ <h2>Read reorganization energies<a class="headerlink" href="#Read-reorganization
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... einternal
@@ -669,7 +669,7 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... qmmm
@@ -740,7 +740,7 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... qmmm
@@ -763,18 +763,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16
 T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14
-T00 ERR ... 2024-2-1 4:56:26 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb
-T00 ERR ... 2024-2-1 4:56:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-2-1 4:56:26 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-2-1 4:56:26 Evaluating polarregion 0
-T00 ERR ... 2024-2-1 4:56:26 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-2-1 4:56:26 Starting Solving for classical polarization with 54 degrees of freedom.
-T00 ERR ... 2024-2-1 4:56:26 CG: #iterations: 6, estimated error: 1.81713e-05
+T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb
+T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0
+T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 6, estimated error: 1.81713e-05
 T00 ERR ...   Total static energy [hrt]= -0.004971088488
 T00 ERR ...   Total polar energy [hrt]= -0.0007676658977
 T00 ERR ...  Total energy [hrt]= -0.005738754386
-T00 ERR ... 2024-2-1 4:56:26 Evaluating staticregion 1
-T00 ERR ... 2024-2-1 4:56:26 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1
+T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -782,18 +782,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1
 T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14
-T00 ERR ... 2024-2-1 4:56:26 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb
-T00 ERR ... 2024-2-1 4:56:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-2-1 4:56:26 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-2-1 4:56:26 Evaluating polarregion 0
-T00 ERR ... 2024-2-1 4:56:26 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-2-1 4:56:26 Starting Solving for classical polarization with 54 degrees of freedom.
-T00 ERR ... 2024-2-1 4:56:26 CG: #iterations: 7, estimated error: 2.932571714e-05
+T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb
+T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0
+T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 7, estimated error: 2.932571714e-05
 T00 ERR ...   Total static energy [hrt]= -0.003915405303
 T00 ERR ...   Total polar energy [hrt]= -0.006268779815
 T00 ERR ...  Total energy [hrt]= -0.01018418512
-T00 ERR ... 2024-2-1 4:56:26 Evaluating staticregion 1
-T00 ERR ... 2024-2-1 4:56:26 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1
+T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -801,18 +801,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1
 T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14
-T00 ERR ... 2024-2-1 4:56:26 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb
-T00 ERR ... 2024-2-1 4:56:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-2-1 4:56:26 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-2-1 4:56:26 Evaluating polarregion 0
-T00 ERR ... 2024-2-1 4:56:26 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-2-1 4:56:26 Starting Solving for classical polarization with 54 degrees of freedom.
-T00 ERR ... 2024-2-1 4:56:26 CG: #iterations: 7, estimated error: 2.093123816e-05
+T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb
+T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0
+T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 7, estimated error: 2.093123816e-05
 T00 ERR ...   Total static energy [hrt]= -0.005431444746
 T00 ERR ...   Total polar energy [hrt]= -0.004771992159
 T00 ERR ...  Total energy [hrt]= -0.01020343691
-T00 ERR ... 2024-2-1 4:56:26 Evaluating staticregion 1
-T00 ERR ... 2024-2-1 4:56:26 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1
+T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -820,18 +820,18 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16
 T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14
-T00 ERR ... 2024-2-1 4:56:27 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb
-T00 ERR ... 2024-2-1 4:56:27 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-2-1 4:56:27 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-2-1 4:56:27 Evaluating polarregion 0
-T00 ERR ... 2024-2-1 4:56:27 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-2-1 4:56:27 Starting Solving for classical polarization with 54 degrees of freedom.
-T00 ERR ... 2024-2-1 4:56:27 CG: #iterations: 5, estimated error: 3.321625188e-05
+T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb
+T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0
+T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 5, estimated error: 3.321625188e-05
 T00 ERR ...   Total static energy [hrt]= -0.003424359186
 T00 ERR ...   Total polar energy [hrt]= -0.0005740411819
 T00 ERR ...  Total energy [hrt]= -0.003998400368
-T00 ERR ... 2024-2-1 4:56:27 Evaluating staticregion 1
-T00 ERR ... 2024-2-1 4:56:27 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1
+T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -846,7 +846,7 @@ <h2>Compute site energy<a class="headerlink" href="#Compute-site-energy" title="
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... qmmm
@@ -892,7 +892,7 @@ <h2>Site energy and pair energy analysis<a class="headerlink" href="#Site-energy
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... eanalyze
@@ -994,7 +994,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... eqm
@@ -1033,7 +1033,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... eqm
@@ -1053,15 +1053,15 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 T00 ERR ... Requesting next job
 T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 0=&gt; [ 0%]
-T00 ERR ... 2024-2-1 4:56:33 Evaluating site 0
+T00 ERR ... 2024-2-1 10:57:39 Evaluating site 0
 T00 ERR ... Running DFT
 T00 ERR ... Running GWBSE
 T00 ERR ... Running ESPFIT
 T00 ERR ... ===== Running on 4 threads =====
-T00 ERR ... 2024-2-1 4:56:41 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08
-T00 ERR ... 2024-2-1 4:56:41 Calculating ESP at CHELPG grid points
-T00 ERR ... 2024-2-1 4:56:44 Netcharge constrained to -0
-T00 ERR ...  Sum of fitted charges: -9.4369e-16
+T00 ERR ... 2024-2-1 10:57:47 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08
+T00 ERR ... 2024-2-1 10:57:47 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-2-1 10:57:50 Netcharge constrained to -0
+T00 ERR ...  Sum of fitted charges: -9.29812e-16
 T00 ERR ...  RMSE of fit:  0.00257031
 T00 ERR ...  RRMSE of fit: 0.23994
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -1069,21 +1069,21 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 T00 ERR ... El Dipole from exact qm density [e*bohr]:
                  dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057
 T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps
-T00 ERR ... 2024-2-1 4:56:44 Finished evaluating site 0
+T00 ERR ... 2024-2-1 10:57:50 Finished evaluating site 0
 T00 ERR ... Saving data to molecule_0.orb
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
 T00 ERR ... Next job: ID = 1
-T00 ERR ... 2024-2-1 4:56:44 Evaluating site 1
+T00 ERR ... 2024-2-1 10:57:50 Evaluating site 1
 T00 ERR ... Running DFT
 T00 ERR ... Running GWBSE
 T00 ERR ... Running ESPFIT
 T00 ERR ... ===== Running on 4 threads =====
-T00 ERR ... 2024-2-1 4:56:52 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08
-T00 ERR ... 2024-2-1 4:56:52 Calculating ESP at CHELPG grid points
-T00 ERR ... 2024-2-1 4:56:55 Netcharge constrained to 0
-T00 ERR ...  Sum of fitted charges: 7.42462e-16
+T00 ERR ... 2024-2-1 10:57:58 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08
+T00 ERR ... 2024-2-1 10:57:58 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-2-1 10:58:1 Netcharge constrained to 0
+T00 ERR ...  Sum of fitted charges: 6.45317e-16
 T00 ERR ...  RMSE of fit:  0.00254811
 T00 ERR ...  RRMSE of fit: 0.238125
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -1091,7 +1091,7 @@ <h2>QM energy calculation<a class="headerlink" href="#QM-energy-calculation" tit
 T00 ERR ... El Dipole from exact qm density [e*bohr]:
                  dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057
 T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps
-T00 ERR ... 2024-2-1 4:56:55 Finished evaluating site 1
+T00 ERR ... 2024-2-1 10:58:1 Finished evaluating site 1
 T00 ERR ... Saving data to molecule_1.orb
 T00 ERR ... Reporting job results
 
@@ -1129,7 +1129,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... iqm
@@ -1178,7 +1178,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... iqm
@@ -1198,14 +1198,14 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 T00 ERR ... Requesting next job
 T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 0=&gt; [ 0%]
-T00 ERR ... 2024-2-1 4:57:6 Evaluating pair 0 [0:1] out of 90067
+T00 ERR ... 2024-2-1 10:58:12 Evaluating pair 0 [0:1] out of 90067
 T00 ERR ... Running DFT
 T00 ERR ... Calculating electronic couplings
 T00 ERR ... Levels:Basis A[2:57] B[2:57]
 T00 ERR ... Done with electronic couplings
 T00 ERR ... Running GWBSE
 T00 ERR ... Running BSECoupling
-T00 ERR ... 2024-2-1 4:57:26 Finished evaluating pair 0:1
+T00 ERR ... 2024-2-1 10:58:32 Finished evaluating pair 0:1
 T00 ERR ... Orb file is not saved according to options
 T00 ERR ... Reporting job results
 
@@ -1237,7 +1237,7 @@ <h2>QM calculation for pairs<a class="headerlink" href="#QM-calculation-for-pair
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... iqm
@@ -1386,7 +1386,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 
 please submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)
+xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)
 
 Initializing calculator
 ... qmmm
@@ -1411,14 +1411,14 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0
 T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0
-T00 ERR ... 2024-2-1 4:57:39 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb
-T00 ERR ... 2024-2-1 4:57:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-2-1 4:57:39 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-2-1 4:57:39 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:57:39 Evaluating interaction between qmregion 0 and staticregion 1
+T00 ERR ... 2024-2-1 10:58:45 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb
+T00 ERR ... 2024-2-1 10:58:45 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-2-1 10:58:45 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-2-1 10:58:45 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:58:45 Evaluating interaction between qmregion 0 and staticregion 1
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:57:39 Using 4 threads
-T00 ERR ... 2024-2-1 4:57:39 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:58:45 Using 4 threads
+T00 ERR ... 2024-2-1 10:58:45 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +7.2498 +5.9987 +6.9816
 T00 ERR ...   C   +8.3941 +5.2905 +7.2231
@@ -1429,12 +1429,12 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   H   +8.6517 +4.3152 +6.8421
 T00 ERR ...   H   +8.6666 +8.2851 +8.9679
 T00 ERR ...   H   +6.4528 +7.9674 +7.5999
-T00 ERR ... 2024-2-1 4:57:39 Loaded DFT Basis Set 3-21G with 57 functions
-T00 ERR ... 2024-2-1 4:57:39 Loaded AUX Basis Set aux-def2-svp with 310 functions
-T00 ERR ... 2024-2-1 4:57:39 Total number of electrons: 44
-T00 ERR ... 2024-2-1 4:57:39 Smallest value of AOOverlap matrix is 0.00446806
-T00 ERR ... 2024-2-1 4:57:39 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:57:39 Convergence Options:
+T00 ERR ... 2024-2-1 10:58:45 Loaded DFT Basis Set 3-21G with 57 functions
+T00 ERR ... 2024-2-1 10:58:45 Loaded AUX Basis Set aux-def2-svp with 310 functions
+T00 ERR ... 2024-2-1 10:58:45 Total number of electrons: 44
+T00 ERR ... 2024-2-1 10:58:45 Smallest value of AOOverlap matrix is 0.00446806
+T00 ERR ... 2024-2-1 10:58:45 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:58:45 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -1444,91 +1444,91 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:57:39 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:57:39 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:57:39 Nuclear Repulsion Energy is 206.268375
-T00 ERR ... 2024-2-1 4:57:39 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:57:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:57:39 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:57:39 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:57:40 Calculating atom density for S
-T00 ERR ... 2024-2-1 4:57:41 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:57:41 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:58:45 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:58:45 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:58:45 Nuclear Repulsion Energy is 206.268375
+T00 ERR ... 2024-2-1 10:58:45 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:58:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:58:45 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:58:45 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:58:46 Calculating atom density for S
+T00 ERR ... 2024-2-1 10:58:47 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:58:48 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:41 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:57:41 Total Energy -550.081600252
-T00 ERR ... 2024-2-1 4:57:41 DIIs error 0.200026975238
-T00 ERR ... 2024-2-1 4:57:41 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:41 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.145805792
-T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.125909450063
-T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.0642055404958
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:42 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.17882103
-T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.0831559035579
-T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.0330152381962
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:42 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.244109338
-T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.0176318536782
-T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.0652883080878
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:42 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.244947894
-T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.014988914191
-T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.000838555586029
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:42 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.247082976
-T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.0030925274776
-T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.00213508168417
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:42 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.246906584
-T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.00444659224073
-T00 ERR ... 2024-2-1 4:57:42 Delta Etot 0.000176391449259
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:42 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247215354
-T00 ERR ... 2024-2-1 4:57:43 DIIs error 0.000901969581745
-T00 ERR ... 2024-2-1 4:57:43 Delta Etot -0.000308769824073
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:43 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224135
-T00 ERR ... 2024-2-1 4:57:43 DIIs error 1.6635941186e-05
-T00 ERR ... 2024-2-1 4:57:43 Delta Etot -8.78082721556e-06
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:43 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224137
-T00 ERR ... 2024-2-1 4:57:43 DIIs error 7.44816653508e-06
-T00 ERR ... 2024-2-1 4:57:43 Delta Etot -2.1407231543e-09
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:43 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224137
-T00 ERR ... 2024-2-1 4:57:43 DIIs error 4.09973587595e-06
-T00 ERR ... 2024-2-1 4:57:43 Delta Etot -3.85171006201e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:43 Iteration 12 of 100
-T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224138
-T00 ERR ... 2024-2-1 4:57:43 DIIs error 3.57983847866e-07
-T00 ERR ... 2024-2-1 4:57:43 Delta Etot -1.75873537955e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:43 Iteration 13 of 100
-T00 ERR ... 2024-2-1 4:57:44 Total Energy -550.247224138
-T00 ERR ... 2024-2-1 4:57:44 DIIs error 3.53011643395e-07
-T00 ERR ... 2024-2-1 4:57:44 Delta Etot -7.95807864051e-13
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:44 Iteration 14 of 100
-T00 ERR ... 2024-2-1 4:57:44 Total Energy -550.247224138
-T00 ERR ... 2024-2-1 4:57:44 DIIs error 1.91539329022e-08
-T00 ERR ... 2024-2-1 4:57:44 Delta Etot -6.8212102633e-13
-T00 ERR ... 2024-2-1 4:57:44 Total Energy has converged to -6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539329e-08
-T00 ERR ... 2024-2-1 4:57:44 Final Single Point Energy -550.247224138 Ha
-T00 ERR ... 2024-2-1 4:57:44 Final Local Exc contribution -36.7123112404 Ha
-T00 ERR ... 2024-2-1 4:57:44 Final Non Local Ex contribution -11.544596585 Ha
+T00 ERR ... 2024-2-1 10:58:48 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.081600252
+T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.200026975238
+T00 ERR ... 2024-2-1 10:58:48 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:58:48 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.145805792
+T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.125909450063
+T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.0642055404942
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:58:48 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.17882103
+T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.0831559035579
+T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.0330152381991
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:58:48 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.244109338
+T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.0176318536782
+T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.0652883080879
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:58:48 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.244947894
+T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.014988914191
+T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.000838555584664
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:58:48 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247082976
+T00 ERR ... 2024-2-1 10:58:49 DIIs error 0.00309252747684
+T00 ERR ... 2024-2-1 10:58:49 Delta Etot -0.00213508168258
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:58:49 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.246906584
+T00 ERR ... 2024-2-1 10:58:49 DIIs error 0.00444659224031
+T00 ERR ... 2024-2-1 10:58:49 Delta Etot 0.000176391449145
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:58:49 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247215354
+T00 ERR ... 2024-2-1 10:58:49 DIIs error 0.00090196958028
+T00 ERR ... 2024-2-1 10:58:49 Delta Etot -0.00030876982737
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:58:49 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247224135
+T00 ERR ... 2024-2-1 10:58:49 DIIs error 1.66359411992e-05
+T00 ERR ... 2024-2-1 10:58:49 Delta Etot -8.78082562394e-06
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:58:49 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247224137
+T00 ERR ... 2024-2-1 10:58:49 DIIs error 7.44816655141e-06
+T00 ERR ... 2024-2-1 10:58:49 Delta Etot -2.13924522541e-09
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:58:49 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224137
+T00 ERR ... 2024-2-1 10:58:50 DIIs error 4.09973588173e-06
+T00 ERR ... 2024-2-1 10:58:50 Delta Etot -3.84943632525e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:58:50 Iteration 12 of 100
+T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224138
+T00 ERR ... 2024-2-1 10:58:50 DIIs error 3.57983846795e-07
+T00 ERR ... 2024-2-1 10:58:50 Delta Etot -1.76669345819e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:58:50 Iteration 13 of 100
+T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224138
+T00 ERR ... 2024-2-1 10:58:50 DIIs error 3.53011652025e-07
+T00 ERR ... 2024-2-1 10:58:50 Delta Etot -6.8212102633e-13
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:58:50 Iteration 14 of 100
+T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224138
+T00 ERR ... 2024-2-1 10:58:50 DIIs error 1.91539333764e-08
+T00 ERR ... 2024-2-1 10:58:50 Delta Etot -2.95585778076e-12
+T00 ERR ... 2024-2-1 10:58:50 Total Energy has converged to -2.95585778e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539334e-08
+T00 ERR ... 2024-2-1 10:58:50 Final Single Point Energy -550.247224138 Ha
+T00 ERR ... 2024-2-1 10:58:50 Final Local Exc contribution -36.7123112404 Ha
+T00 ERR ... 2024-2-1 10:58:50 Final Non Local Ex contribution -11.544596585 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -88.9735977642
@@ -1588,17 +1588,17 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...     54      0   +1.6255476375
 T00 ERR ...     55      0   +1.8645718795
 T00 ERR ...     56      0   +1.9753651815
-T00 ERR ... 2024-2-1 4:57:44 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:58:50 Electric Dipole is[e*bohr]:
                  dx=-0.198030594211
-                 dy=0.0453257610922
+                 dy=0.0453257610923
                  dz=-0.0833289023722
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:57:44 DFT calculation took 5.175790466 seconds.
-T00 ERR ... 2024-2-1 4:57:44 RPA level range [0:56]
-T00 ERR ... 2024-2-1 4:57:44 GW  level range [0:56]
-T00 ERR ... 2024-2-1 4:57:44 BSE level range occ[0:21]  virt[22:56]
+T00 ERR ... 2024-2-1 10:58:50 DFT calculation took 5.337022228 seconds.
+T00 ERR ... 2024-2-1 10:58:50 RPA level range [0:56]
+T00 ERR ... 2024-2-1 10:58:50 GW  level range [0:56]
+T00 ERR ... 2024-2-1 10:58:50 BSE level range occ[0:21]  virt[22:56]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:57:44 BSE Hamiltonian has size 1540x1540
+T00 ERR ... 2024-2-1 10:58:50 BSE Hamiltonian has size 1540x1540
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -1613,9 +1613,9 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:57:44 Using 4 threads
-T00 ERR ... 2024-2-1 4:57:44 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:57:44 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:58:50 Using 4 threads
+T00 ERR ... 2024-2-1 10:58:50 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:58:50 Molecule Coordinates [A]
 T00 ERR ...     0    C   7.2498 5.9987 6.9816
 T00 ERR ...     1    C   8.3941 5.2905 7.2231
 T00 ERR ...     2    S   9.4238 6.1259 8.2255
@@ -1625,20 +1625,20 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...     6    H   8.6517 4.3152 6.8421
 T00 ERR ...     7    H   8.6666 8.2851 8.9679
 T00 ERR ...     8    H   6.4528 7.9674 7.5999
-T00 ERR ... 2024-2-1 4:57:44 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:57:44 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:57:44 Filled DFT Basis of size 57
-T00 ERR ... 2024-2-1 4:57:44 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:57:44 Filled Auxbasis of size 310
-T00 ERR ... 2024-2-1 4:57:44 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:57:44 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:57:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:57:44 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:57:44 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:57:44 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:57:44 Scissor shifting DFT energies by: 0 Hrt
-T00 ERR ... 2024-2-1 4:57:45 Not converged PQP states are:0
-T00 ERR ... 2024-2-1 4:57:45 Increase the grid search interval
+T00 ERR ... 2024-2-1 10:58:50 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:58:50 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:58:50 Filled DFT Basis of size 57
+T00 ERR ... 2024-2-1 10:58:50 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:58:50 Filled Auxbasis of size 310
+T00 ERR ... 2024-2-1 10:58:50 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:58:50 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:58:50 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:58:50 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:58:50 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:58:50 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:58:50 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:58:51 Not converged PQP states are:0
+T00 ERR ... 2024-2-1 10:58:51 Increase the grid search interval
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.166439 Hartree
 T00 ERR ...   Level =    0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140
@@ -1698,8 +1698,8 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   Level =   54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879
 T00 ERR ...   Level =   55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406
 T00 ERR ...   Level =   56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030
-T00 ERR ... 2024-2-1 4:57:45 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:57:45 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:58:51 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:58:51 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -100.514041 DQP = -100.514070
 T00 ERR ...   Level =    1 PQP = -10.514945 DQP = -10.515280
@@ -1758,40 +1758,40 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   Level =   54 PQP = +1.887856 DQP = +1.948671
 T00 ERR ...   Level =   55 PQP = +2.140569 DQP = +2.151560
 T00 ERR ...   Level =   56 PQP = +2.202959 DQP = +2.219519
-T00 ERR ... 2024-2-1 4:57:45 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:57:45 GW calculation took 1.22927203 seconds.
-T00 ERR ... 2024-2-1 4:57:45 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:57:45 Davidson Solver using 4 threads.
-T00 ERR ... 2024-2-1 4:57:45 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:57:45 DPR Correction
-T00 ERR ... 2024-2-1 4:57:45 Matrix size : 1540x1540
-T00 ERR ... 2024-2-1 4:57:45 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:57:45    0          200   7.58e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:57:46    1          310   1.05e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:57:47    2          420   7.07e-04        47.00% converged
-T00 ERR ... 2024-2-1 4:57:48    3          479   5.76e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:57:48 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:57:48-----------------------------------
-T00 ERR ... 2024-2-1 4:57:48- Davidson ran for 3.093979822secs.
-T00 ERR ... 2024-2-1 4:57:48-----------------------------------
-T00 ERR ... 2024-2-1 4:57:48 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:58:51 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:58:51 GW calculation took 1.242648749 seconds.
+T00 ERR ... 2024-2-1 10:58:52 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:58:52 Davidson Solver using 4 threads.
+T00 ERR ... 2024-2-1 10:58:52 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:58:52 DPR Correction
+T00 ERR ... 2024-2-1 10:58:52 Matrix size : 1540x1540
+T00 ERR ... 2024-2-1 10:58:52 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:58:52    0          200          7.58e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:58:52    1          310          1.05e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:58:53    2          420          7.07e-04        47.00% converged
+T00 ERR ... 2024-2-1 10:58:55    3          479          5.76e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:58:55 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:58:55-----------------------------------
+T00 ERR ... 2024-2-1 10:58:55- Davidson ran for 3.143757509secs.
+T00 ERR ... 2024-2-1 10:58:55-----------------------------------
+T00 ERR ... 2024-2-1 10:58:55 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +3.800521430792 eV  lamdba = +326.27 nm &lt;FT&gt; = +12.4571 &lt;K_d&gt; = -8.6566
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 94.9%
 T00 ERR ...
-T00 ERR ...   T =    2 Omega = +4.694966966171 eV  lamdba = +264.11 nm &lt;FT&gt; = +12.1025 &lt;K_d&gt; = -7.4075
+T00 ERR ...   T =    2 Omega = +4.694966966170 eV  lamdba = +264.11 nm &lt;FT&gt; = +12.1025 &lt;K_d&gt; = -7.4075
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 94.7%
 T00 ERR ...
 T00 ERR ...   T =    3 Omega = +6.074096141469 eV  lamdba = +204.15 nm &lt;FT&gt; = +14.0290 &lt;K_d&gt; = -7.9549
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 85.7%
 T00 ERR ...
-T00 ERR ...   T =    4 Omega = +6.651175902909 eV  lamdba = +186.43 nm &lt;FT&gt; = +14.1721 &lt;K_d&gt; = -7.5209
+T00 ERR ...   T =    4 Omega = +6.651175902908 eV  lamdba = +186.43 nm &lt;FT&gt; = +14.1721 &lt;K_d&gt; = -7.5209
 T00 ERR ...            HOMO-1   -&gt; LUMO+2    : 93.6%
 T00 ERR ...
 T00 ERR ...   T =    5 Omega = +7.119113565350 eV  lamdba = +174.18 nm &lt;FT&gt; = +13.8290 &lt;K_d&gt; = -6.7099
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 96.8%
 T00 ERR ...
-T00 ERR ...   T =    6 Omega = +7.253659280793 eV  lamdba = +170.95 nm &lt;FT&gt; = +14.1595 &lt;K_d&gt; = -6.9059
+T00 ERR ...   T =    6 Omega = +7.253659280794 eV  lamdba = +170.95 nm &lt;FT&gt; = +14.1595 &lt;K_d&gt; = -6.9059
 T00 ERR ...            HOMO-1   -&gt; LUMO+1    : 96.7%
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +7.692529905131 eV  lamdba = +161.20 nm &lt;FT&gt; = +14.5810 &lt;K_d&gt; = -6.8884
@@ -1800,19 +1800,19 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =    8 Omega = +8.360415744466 eV  lamdba = +148.32 nm &lt;FT&gt; = +14.8864 &lt;K_d&gt; = -6.5260
 T00 ERR ...            HOMO-0   -&gt; LUMO+3    : 66.2%
 T00 ERR ...
-T00 ERR ...   T =    9 Omega = +8.709150954951 eV  lamdba = +142.38 nm &lt;FT&gt; = +15.7033 &lt;K_d&gt; = -6.9942
+T00 ERR ...   T =    9 Omega = +8.709150954950 eV  lamdba = +142.38 nm &lt;FT&gt; = +15.7033 &lt;K_d&gt; = -6.9942
 T00 ERR ...            HOMO-5   -&gt; LUMO+0    : 89.9%
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +8.808130418323 eV  lamdba = +140.78 nm &lt;FT&gt; = +15.2710 &lt;K_d&gt; = -6.4628
+T00 ERR ...   T =   10 Omega = +8.808130418322 eV  lamdba = +140.78 nm &lt;FT&gt; = +15.2710 &lt;K_d&gt; = -6.4628
 T00 ERR ...            HOMO-0   -&gt; LUMO+4    : 59.4%
 T00 ERR ...
-T00 ERR ...   T =   11 Omega = +8.861820701810 eV  lamdba = +139.93 nm &lt;FT&gt; = +15.7347 &lt;K_d&gt; = -6.8729
+T00 ERR ...   T =   11 Omega = +8.861820701811 eV  lamdba = +139.93 nm &lt;FT&gt; = +15.7347 &lt;K_d&gt; = -6.8729
 T00 ERR ...            HOMO-1   -&gt; LUMO+4    : 81.7%
 T00 ERR ...
-T00 ERR ...   T =   12 Omega = +8.931777080493 eV  lamdba = +138.83 nm &lt;FT&gt; = +16.9653 &lt;K_d&gt; = -8.0335
+T00 ERR ...   T =   12 Omega = +8.931777080494 eV  lamdba = +138.83 nm &lt;FT&gt; = +16.9653 &lt;K_d&gt; = -8.0335
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 96.6%
 T00 ERR ...
-T00 ERR ...   T =   13 Omega = +9.155621715267 eV  lamdba = +135.44 nm &lt;FT&gt; = +15.0620 &lt;K_d&gt; = -5.9063
+T00 ERR ...   T =   13 Omega = +9.155621715266 eV  lamdba = +135.44 nm &lt;FT&gt; = +15.0620 &lt;K_d&gt; = -5.9063
 T00 ERR ...            HOMO-1   -&gt; LUMO+3    : 81.6%
 T00 ERR ...
 T00 ERR ...   T =   14 Omega = +9.268229054691 eV  lamdba = +133.79 nm &lt;FT&gt; = +16.2244 &lt;K_d&gt; = -6.9562
@@ -1834,10 +1834,10 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   20 Omega = +10.842252110402 eV  lamdba = +114.37 nm &lt;FT&gt; = +17.5322 &lt;K_d&gt; = -6.6899
 T00 ERR ...
-T00 ERR ...   T =   21 Omega = +10.842871536275 eV  lamdba = +114.36 nm &lt;FT&gt; = +16.8598 &lt;K_d&gt; = -6.0169
+T00 ERR ...   T =   21 Omega = +10.842871536274 eV  lamdba = +114.36 nm &lt;FT&gt; = +16.8598 &lt;K_d&gt; = -6.0169
 T00 ERR ...            HOMO-0   -&gt; LUMO+6    : 77.7%
 T00 ERR ...
-T00 ERR ...   T =   22 Omega = +10.871821171512 eV  lamdba = +114.06 nm &lt;FT&gt; = +18.8968 &lt;K_d&gt; = -8.0250
+T00 ERR ...   T =   22 Omega = +10.871821171513 eV  lamdba = +114.06 nm &lt;FT&gt; = +18.8968 &lt;K_d&gt; = -8.0250
 T00 ERR ...            HOMO-2   -&gt; LUMO+4    : 54.2%
 T00 ERR ...
 T00 ERR ...   T =   23 Omega = +10.941563572002 eV  lamdba = +113.33 nm &lt;FT&gt; = +17.8090 &lt;K_d&gt; = -6.8674
@@ -1856,7 +1856,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   28 Omega = +11.466213322394 eV  lamdba = +108.14 nm &lt;FT&gt; = +18.8876 &lt;K_d&gt; = -7.4213
 T00 ERR ...            HOMO-2   -&gt; LUMO+3    : 57.7%
 T00 ERR ...
-T00 ERR ...   T =   29 Omega = +11.658865574139 eV  lamdba = +106.36 nm &lt;FT&gt; = +20.0757 &lt;K_d&gt; = -8.4168
+T00 ERR ...   T =   29 Omega = +11.658865574140 eV  lamdba = +106.36 nm &lt;FT&gt; = +20.0757 &lt;K_d&gt; = -8.4168
 T00 ERR ...
 T00 ERR ...   T =   30 Omega = +11.691983352295 eV  lamdba = +106.06 nm &lt;FT&gt; = +18.9088 &lt;K_d&gt; = -7.2168
 T00 ERR ...
@@ -1870,23 +1870,23 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   34 Omega = +12.197608808938 eV  lamdba = +101.66 nm &lt;FT&gt; = +19.0738 &lt;K_d&gt; = -6.8762
 T00 ERR ...            HOMO-6   -&gt; LUMO+2    : 71.1%
 T00 ERR ...
-T00 ERR ...   T =   35 Omega = +12.203319981637 eV  lamdba = +101.61 nm &lt;FT&gt; = +19.7412 &lt;K_d&gt; = -7.5378
+T00 ERR ...   T =   35 Omega = +12.203319981638 eV  lamdba = +101.61 nm &lt;FT&gt; = +19.7412 &lt;K_d&gt; = -7.5378
 T00 ERR ...
 T00 ERR ...   T =   36 Omega = +12.569565764215 eV  lamdba = +98.65 nm &lt;FT&gt; = +19.4324 &lt;K_d&gt; = -6.8629
 T00 ERR ...            HOMO-6   -&gt; LUMO+1    : 68.7%
 T00 ERR ...
-T00 ERR ...   T =   37 Omega = +12.665145910552 eV  lamdba = +97.91 nm &lt;FT&gt; = +19.4992 &lt;K_d&gt; = -6.8341
+T00 ERR ...   T =   37 Omega = +12.665145910553 eV  lamdba = +97.91 nm &lt;FT&gt; = +19.4992 &lt;K_d&gt; = -6.8341
 T00 ERR ...            HOMO-5   -&gt; LUMO+4    : 71.0%
 T00 ERR ...
 T00 ERR ...   T =   38 Omega = +12.755890120138 eV  lamdba = +97.21 nm &lt;FT&gt; = +20.3321 &lt;K_d&gt; = -7.5762
 T00 ERR ...
-T00 ERR ...   T =   39 Omega = +13.039484787730 eV  lamdba = +95.10 nm &lt;FT&gt; = +19.6598 &lt;K_d&gt; = -6.6203
+T00 ERR ...   T =   39 Omega = +13.039484787731 eV  lamdba = +95.10 nm &lt;FT&gt; = +19.6598 &lt;K_d&gt; = -6.6203
 T00 ERR ...            HOMO-0   -&gt; LUMO+8    : 92.5%
 T00 ERR ...
-T00 ERR ...   T =   40 Omega = +13.102947112629 eV  lamdba = +94.64 nm &lt;FT&gt; = +19.2979 &lt;K_d&gt; = -6.1950
+T00 ERR ...   T =   40 Omega = +13.102947112630 eV  lamdba = +94.64 nm &lt;FT&gt; = +19.2979 &lt;K_d&gt; = -6.1950
 T00 ERR ...            HOMO-5   -&gt; LUMO+3    : 52.5%
 T00 ERR ...
-T00 ERR ...   T =   41 Omega = +13.193096834034 eV  lamdba = +93.99 nm &lt;FT&gt; = +20.5828 &lt;K_d&gt; = -7.3897
+T00 ERR ...   T =   41 Omega = +13.193096834035 eV  lamdba = +93.99 nm &lt;FT&gt; = +20.5828 &lt;K_d&gt; = -7.3897
 T00 ERR ...            HOMO-4   -&gt; LUMO+4    : 60.6%
 T00 ERR ...
 T00 ERR ...   T =   42 Omega = +13.416005950061 eV  lamdba = +92.43 nm &lt;FT&gt; = +19.6982 &lt;K_d&gt; = -6.2822
@@ -1895,13 +1895,13 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   43 Omega = +13.496670493638 eV  lamdba = +91.87 nm &lt;FT&gt; = +19.4551 &lt;K_d&gt; = -5.9585
 T00 ERR ...            HOMO-2   -&gt; LUMO+5    : 78.5%
 T00 ERR ...
-T00 ERR ...   T =   44 Omega = +13.585237418376 eV  lamdba = +91.28 nm &lt;FT&gt; = +19.5368 &lt;K_d&gt; = -5.9516
+T00 ERR ...   T =   44 Omega = +13.585237418377 eV  lamdba = +91.28 nm &lt;FT&gt; = +19.5368 &lt;K_d&gt; = -5.9516
 T00 ERR ...            HOMO-1   -&gt; LUMO+8    : 50.9%
 T00 ERR ...
 T00 ERR ...   T =   45 Omega = +13.746273585827 eV  lamdba = +90.21 nm &lt;FT&gt; = +20.6014 &lt;K_d&gt; = -6.8551
 T00 ERR ...            HOMO-3   -&gt; LUMO+4    : 57.5%
 T00 ERR ...
-T00 ERR ...   T =   46 Omega = +14.031498383431 eV  lamdba = +88.37 nm &lt;FT&gt; = +20.7774 &lt;K_d&gt; = -6.7459
+T00 ERR ...   T =   46 Omega = +14.031498383430 eV  lamdba = +88.37 nm &lt;FT&gt; = +20.7774 &lt;K_d&gt; = -6.7459
 T00 ERR ...            HOMO-8   -&gt; LUMO+0    : 88.2%
 T00 ERR ...
 T00 ERR ...   T =   47 Omega = +14.073826273695 eV  lamdba = +88.11 nm &lt;FT&gt; = +20.4159 &lt;K_d&gt; = -6.3421
@@ -1910,20 +1910,20 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   48 Omega = +14.133680723328 eV  lamdba = +87.73 nm &lt;FT&gt; = +21.0086 &lt;K_d&gt; = -6.8749
 T00 ERR ...            HOMO-9   -&gt; LUMO+0    : 89.4%
 T00 ERR ...
-T00 ERR ...   T =   49 Omega = +14.229822331260 eV  lamdba = +87.14 nm &lt;FT&gt; = +20.8462 &lt;K_d&gt; = -6.6164
+T00 ERR ...   T =   49 Omega = +14.229822331261 eV  lamdba = +87.14 nm &lt;FT&gt; = +20.8462 &lt;K_d&gt; = -6.6164
 T00 ERR ...
 T00 ERR ...   T =   50 Omega = +14.352398675231 eV  lamdba = +86.40 nm &lt;FT&gt; = +20.1582 &lt;K_d&gt; = -5.8058
 T00 ERR ...
 T00 ERR ...   T =   51 Omega = +14.626321544760 eV  lamdba = +84.78 nm &lt;FT&gt; = +20.3931 &lt;K_d&gt; = -5.7668
 T00 ERR ...            HOMO-5   -&gt; LUMO+5    : 87.4%
 T00 ERR ...
-T00 ERR ...   T =   52 Omega = +14.732968968493 eV  lamdba = +84.16 nm &lt;FT&gt; = +20.5914 &lt;K_d&gt; = -5.8585
+T00 ERR ...   T =   52 Omega = +14.732968968494 eV  lamdba = +84.16 nm &lt;FT&gt; = +20.5914 &lt;K_d&gt; = -5.8585
 T00 ERR ...
 T00 ERR ...   T =   53 Omega = +14.750761346687 eV  lamdba = +84.06 nm &lt;FT&gt; = +20.7041 &lt;K_d&gt; = -5.9533
 T00 ERR ...
 T00 ERR ...   T =   54 Omega = +14.797809421462 eV  lamdba = +83.80 nm &lt;FT&gt; = +21.2423 &lt;K_d&gt; = -6.4445
 T00 ERR ...
-T00 ERR ...   T =   55 Omega = +14.977989879893 eV  lamdba = +82.79 nm &lt;FT&gt; = +21.3991 &lt;K_d&gt; = -6.4211
+T00 ERR ...   T =   55 Omega = +14.977989879891 eV  lamdba = +82.79 nm &lt;FT&gt; = +21.3991 &lt;K_d&gt; = -6.4211
 T00 ERR ...            HOMO-0   -&gt; LUMO+9    : 91.0%
 T00 ERR ...
 T00 ERR ...   T =   56 Omega = +15.033548768185 eV  lamdba = +82.48 nm &lt;FT&gt; = +21.7466 &lt;K_d&gt; = -6.7131
@@ -1931,10 +1931,10 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   57 Omega = +15.218372685490 eV  lamdba = +81.48 nm &lt;FT&gt; = +21.1969 &lt;K_d&gt; = -5.9785
 T00 ERR ...
-T00 ERR ...   T =   58 Omega = +15.285725753537 eV  lamdba = +81.12 nm &lt;FT&gt; = +21.4282 &lt;K_d&gt; = -6.1425
+T00 ERR ...   T =   58 Omega = +15.285725753536 eV  lamdba = +81.12 nm &lt;FT&gt; = +21.4282 &lt;K_d&gt; = -6.1425
 T00 ERR ...            HOMO-1   -&gt; LUMO+9    : 62.6%
 T00 ERR ...
-T00 ERR ...   T =   59 Omega = +15.501427404867 eV  lamdba = +79.99 nm &lt;FT&gt; = +22.1254 &lt;K_d&gt; = -6.6240
+T00 ERR ...   T =   59 Omega = +15.501427404868 eV  lamdba = +79.99 nm &lt;FT&gt; = +22.1254 &lt;K_d&gt; = -6.6240
 T00 ERR ...            HOMO-7   -&gt; LUMO+1    : 64.6%
 T00 ERR ...
 T00 ERR ...   T =   60 Omega = +15.528998248808 eV  lamdba = +79.85 nm &lt;FT&gt; = +21.1314 &lt;K_d&gt; = -5.6024
@@ -1943,13 +1943,13 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   61 Omega = +15.663952593306 eV  lamdba = +79.16 nm &lt;FT&gt; = +21.7980 &lt;K_d&gt; = -6.1341
 T00 ERR ...            HOMO-5   -&gt; LUMO+7    : 62.2%
 T00 ERR ...
-T00 ERR ...   T =   62 Omega = +15.742997432177 eV  lamdba = +78.77 nm &lt;FT&gt; = +21.7923 &lt;K_d&gt; = -6.0493
+T00 ERR ...   T =   62 Omega = +15.742997432178 eV  lamdba = +78.77 nm &lt;FT&gt; = +21.7923 &lt;K_d&gt; = -6.0493
 T00 ERR ...            HOMO-4   -&gt; LUMO+7    : 54.7%
 T00 ERR ...
-T00 ERR ...   T =   63 Omega = +15.764371834033 eV  lamdba = +78.66 nm &lt;FT&gt; = +21.8317 &lt;K_d&gt; = -6.0673
+T00 ERR ...   T =   63 Omega = +15.764371834034 eV  lamdba = +78.66 nm &lt;FT&gt; = +21.8317 &lt;K_d&gt; = -6.0673
 T00 ERR ...            HOMO-3   -&gt; LUMO+7    : 59.6%
 T00 ERR ...
-T00 ERR ...   T =   64 Omega = +15.895014330042 eV  lamdba = +78.01 nm &lt;FT&gt; = +22.8397 &lt;K_d&gt; = -6.9447
+T00 ERR ...   T =   64 Omega = +15.895014330044 eV  lamdba = +78.01 nm &lt;FT&gt; = +22.8397 &lt;K_d&gt; = -6.9447
 T00 ERR ...            HOMO-2   -&gt; LUMO+8    : 88.0%
 T00 ERR ...
 T00 ERR ...   T =   65 Omega = +15.969211519634 eV  lamdba = +77.65 nm &lt;FT&gt; = +22.6676 &lt;K_d&gt; = -6.6984
@@ -1958,72 +1958,72 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   66 Omega = +16.213130126458 eV  lamdba = +76.48 nm &lt;FT&gt; = +22.9353 &lt;K_d&gt; = -6.7222
 T00 ERR ...            HOMO-8   -&gt; LUMO+2    : 88.1%
 T00 ERR ...
-T00 ERR ...   T =   67 Omega = +16.343398782912 eV  lamdba = +75.87 nm &lt;FT&gt; = +22.5044 &lt;K_d&gt; = -6.1610
+T00 ERR ...   T =   67 Omega = +16.343398782913 eV  lamdba = +75.87 nm &lt;FT&gt; = +22.5044 &lt;K_d&gt; = -6.1610
 T00 ERR ...            HOMO-6   -&gt; LUMO+7    : 63.1%
 T00 ERR ...
-T00 ERR ...   T =   68 Omega = +16.371486940923 eV  lamdba = +75.74 nm &lt;FT&gt; = +23.0796 &lt;K_d&gt; = -6.7081
+T00 ERR ...   T =   68 Omega = +16.371486940924 eV  lamdba = +75.74 nm &lt;FT&gt; = +23.0796 &lt;K_d&gt; = -6.7081
 T00 ERR ...            HOMO-9   -&gt; LUMO+1    : 80.8%
 T00 ERR ...
 T00 ERR ...   T =   69 Omega = +16.587978914074 eV  lamdba = +74.75 nm &lt;FT&gt; = +22.1840 &lt;K_d&gt; = -5.5961
 T00 ERR ...            HOMO-6   -&gt; LUMO+6    : 63.4%
 T00 ERR ...
-T00 ERR ...   T =   70 Omega = +16.608064052574 eV  lamdba = +74.66 nm &lt;FT&gt; = +24.1053 &lt;K_d&gt; = -7.4973
+T00 ERR ...   T =   70 Omega = +16.608064052576 eV  lamdba = +74.66 nm &lt;FT&gt; = +24.1053 &lt;K_d&gt; = -7.4973
 T00 ERR ...            HOMO-1   -&gt; LUMO+10   : 79.2%
 T00 ERR ...
 T00 ERR ...   T =   71 Omega = +16.624358781249 eV  lamdba = +74.59 nm &lt;FT&gt; = +23.1231 &lt;K_d&gt; = -6.4988
 T00 ERR ...            HOMO-8   -&gt; LUMO+1    : 87.2%
 T00 ERR ...
-T00 ERR ...   T =   72 Omega = +17.063848558633 eV  lamdba = +72.67 nm &lt;FT&gt; = +24.0548 &lt;K_d&gt; = -6.9910
+T00 ERR ...   T =   72 Omega = +17.063848558635 eV  lamdba = +72.67 nm &lt;FT&gt; = +24.0548 &lt;K_d&gt; = -6.9910
 T00 ERR ...            HOMO-5   -&gt; LUMO+8    : 54.0%
 T00 ERR ...
-T00 ERR ...   T =   73 Omega = +17.081968649524 eV  lamdba = +72.59 nm &lt;FT&gt; = +23.6659 &lt;K_d&gt; = -6.5839
+T00 ERR ...   T =   73 Omega = +17.081968649526 eV  lamdba = +72.59 nm &lt;FT&gt; = +23.6659 &lt;K_d&gt; = -6.5839
 T00 ERR ...            HOMO-0   -&gt; LUMO+10   : 94.5%
 T00 ERR ...
-T00 ERR ...   T =   74 Omega = +17.140387510644 eV  lamdba = +72.34 nm &lt;FT&gt; = +23.6413 &lt;K_d&gt; = -6.5010
+T00 ERR ...   T =   74 Omega = +17.140387510645 eV  lamdba = +72.34 nm &lt;FT&gt; = +23.6413 &lt;K_d&gt; = -6.5010
 T00 ERR ...            HOMO-7   -&gt; LUMO+4    : 50.7%
 T00 ERR ...
-T00 ERR ...   T =   75 Omega = +17.248940274870 eV  lamdba = +71.89 nm &lt;FT&gt; = +22.7316 &lt;K_d&gt; = -5.4827
+T00 ERR ...   T =   75 Omega = +17.248940274869 eV  lamdba = +71.89 nm &lt;FT&gt; = +22.7316 &lt;K_d&gt; = -5.4827
 T00 ERR ...            HOMO-7   -&gt; LUMO+3    : 66.8%
 T00 ERR ...
-T00 ERR ...   T =   76 Omega = +17.360232716291 eV  lamdba = +71.43 nm &lt;FT&gt; = +24.3859 &lt;K_d&gt; = -7.0256
+T00 ERR ...   T =   76 Omega = +17.360232716293 eV  lamdba = +71.43 nm &lt;FT&gt; = +24.3859 &lt;K_d&gt; = -7.0256
 T00 ERR ...            HOMO-4   -&gt; LUMO+8    : 65.3%
 T00 ERR ...
-T00 ERR ...   T =   77 Omega = +17.398769255094 eV  lamdba = +71.27 nm &lt;FT&gt; = +24.0911 &lt;K_d&gt; = -6.6924
+T00 ERR ...   T =   77 Omega = +17.398769255096 eV  lamdba = +71.27 nm &lt;FT&gt; = +24.0911 &lt;K_d&gt; = -6.6924
 T00 ERR ...            HOMO-3   -&gt; LUMO+8    : 64.5%
 T00 ERR ...
-T00 ERR ...   T =   78 Omega = +17.619100759616 eV  lamdba = +70.38 nm &lt;FT&gt; = +24.6677 &lt;K_d&gt; = -7.0486
+T00 ERR ...   T =   78 Omega = +17.619100759617 eV  lamdba = +70.38 nm &lt;FT&gt; = +24.6677 &lt;K_d&gt; = -7.0486
 T00 ERR ...
 T00 ERR ...   T =   79 Omega = +17.784924527356 eV  lamdba = +69.72 nm &lt;FT&gt; = +24.5688 &lt;K_d&gt; = -6.7839
 T00 ERR ...
 T00 ERR ...   T =   80 Omega = +18.038841468613 eV  lamdba = +68.74 nm &lt;FT&gt; = +24.3755 &lt;K_d&gt; = -6.3366
 T00 ERR ...
-T00 ERR ...   T =   81 Omega = +18.110269417835 eV  lamdba = +68.47 nm &lt;FT&gt; = +24.3473 &lt;K_d&gt; = -6.2370
+T00 ERR ...   T =   81 Omega = +18.110269417837 eV  lamdba = +68.47 nm &lt;FT&gt; = +24.3473 &lt;K_d&gt; = -6.2370
 T00 ERR ...            HOMO-0   -&gt; LUMO+11   : 66.5%
 T00 ERR ...
 T00 ERR ...   T =   82 Omega = +18.191148135731 eV  lamdba = +68.17 nm &lt;FT&gt; = +25.1044 &lt;K_d&gt; = -6.9133
 T00 ERR ...            HOMO-1   -&gt; LUMO+11   : 50.5%
 T00 ERR ...
-T00 ERR ...   T =   83 Omega = +18.198838472262 eV  lamdba = +68.14 nm &lt;FT&gt; = +24.4910 &lt;K_d&gt; = -6.2922
+T00 ERR ...   T =   83 Omega = +18.198838472261 eV  lamdba = +68.14 nm &lt;FT&gt; = +24.4910 &lt;K_d&gt; = -6.2922
 T00 ERR ...            HOMO-2   -&gt; LUMO+9    : 75.9%
 T00 ERR ...
 T00 ERR ...   T =   84 Omega = +18.201043123708 eV  lamdba = +68.13 nm &lt;FT&gt; = +24.4013 &lt;K_d&gt; = -6.2002
 T00 ERR ...
-T00 ERR ...   T =   85 Omega = +18.406707434041 eV  lamdba = +67.37 nm &lt;FT&gt; = +25.1709 &lt;K_d&gt; = -6.7642
+T00 ERR ...   T =   85 Omega = +18.406707434042 eV  lamdba = +67.37 nm &lt;FT&gt; = +25.1709 &lt;K_d&gt; = -6.7642
 T00 ERR ...
-T00 ERR ...   T =   86 Omega = +18.445772781099 eV  lamdba = +67.22 nm &lt;FT&gt; = +25.0497 &lt;K_d&gt; = -6.6039
+T00 ERR ...   T =   86 Omega = +18.445772781100 eV  lamdba = +67.22 nm &lt;FT&gt; = +25.0497 &lt;K_d&gt; = -6.6039
 T00 ERR ...
-T00 ERR ...   T =   87 Omega = +18.562555148603 eV  lamdba = +66.80 nm &lt;FT&gt; = +26.6807 &lt;K_d&gt; = -8.1182
+T00 ERR ...   T =   87 Omega = +18.562555148604 eV  lamdba = +66.80 nm &lt;FT&gt; = +26.6807 &lt;K_d&gt; = -8.1182
 T00 ERR ...
-T00 ERR ...   T =   88 Omega = +18.575007133568 eV  lamdba = +66.76 nm &lt;FT&gt; = +24.8250 &lt;K_d&gt; = -6.2500
+T00 ERR ...   T =   88 Omega = +18.575007133569 eV  lamdba = +66.76 nm &lt;FT&gt; = +24.8250 &lt;K_d&gt; = -6.2500
 T00 ERR ...
-T00 ERR ...   T =   89 Omega = +18.646947170119 eV  lamdba = +66.50 nm &lt;FT&gt; = +25.4932 &lt;K_d&gt; = -6.8463
+T00 ERR ...   T =   89 Omega = +18.646947170118 eV  lamdba = +66.50 nm &lt;FT&gt; = +25.4932 &lt;K_d&gt; = -6.8463
 T00 ERR ...            HOMO-11  -&gt; LUMO+0    : 94.0%
 T00 ERR ...
 T00 ERR ...   T =   90 Omega = +18.988244029255 eV  lamdba = +65.30 nm &lt;FT&gt; = +25.0036 &lt;K_d&gt; = -6.0154
 T00 ERR ...
 T00 ERR ...   T =   91 Omega = +19.006409130892 eV  lamdba = +65.24 nm &lt;FT&gt; = +25.1025 &lt;K_d&gt; = -6.0961
 T00 ERR ...
-T00 ERR ...   T =   92 Omega = +19.012109497131 eV  lamdba = +65.22 nm &lt;FT&gt; = +25.7439 &lt;K_d&gt; = -6.7318
+T00 ERR ...   T =   92 Omega = +19.012109497130 eV  lamdba = +65.22 nm &lt;FT&gt; = +25.7439 &lt;K_d&gt; = -6.7318
 T00 ERR ...
 T00 ERR ...   T =   93 Omega = +19.214954330978 eV  lamdba = +64.53 nm &lt;FT&gt; = +25.8376 &lt;K_d&gt; = -6.6226
 T00 ERR ...            HOMO-5   -&gt; LUMO+9    : 71.1%
@@ -2031,13 +2031,13 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   94 Omega = +19.358225650150 eV  lamdba = +64.06 nm &lt;FT&gt; = +25.4621 &lt;K_d&gt; = -6.1038
 T00 ERR ...            HOMO-8   -&gt; LUMO+5    : 60.7%
 T00 ERR ...
-T00 ERR ...   T =   95 Omega = +19.516935149282 eV  lamdba = +63.53 nm &lt;FT&gt; = +26.2338 &lt;K_d&gt; = -6.7169
+T00 ERR ...   T =   95 Omega = +19.516935149283 eV  lamdba = +63.53 nm &lt;FT&gt; = +26.2338 &lt;K_d&gt; = -6.7169
 T00 ERR ...
 T00 ERR ...   T =   96 Omega = +19.559910452613 eV  lamdba = +63.39 nm &lt;FT&gt; = +26.2950 &lt;K_d&gt; = -6.7351
 T00 ERR ...
 T00 ERR ...   T =   97 Omega = +19.772263980150 eV  lamdba = +62.71 nm &lt;FT&gt; = +25.6089 &lt;K_d&gt; = -5.8366
 T00 ERR ...
-T00 ERR ...   T =   98 Omega = +19.848681272948 eV  lamdba = +62.47 nm &lt;FT&gt; = +26.8918 &lt;K_d&gt; = -7.0431
+T00 ERR ...   T =   98 Omega = +19.848681272949 eV  lamdba = +62.47 nm &lt;FT&gt; = +26.8918 &lt;K_d&gt; = -7.0431
 T00 ERR ...            HOMO-0   -&gt; LUMO+14   : 57.1%
 T00 ERR ...
 T00 ERR ...   T =   99 Omega = +19.860797635325 eV  lamdba = +62.43 nm &lt;FT&gt; = +26.1548 &lt;K_d&gt; = -6.2940
@@ -2046,56 +2046,56 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =  100 Omega = +20.010629463153 eV  lamdba = +61.97 nm &lt;FT&gt; = +26.9445 &lt;K_d&gt; = -6.9339
 T00 ERR ...            HOMO-1   -&gt; LUMO+13   : 87.7%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:48 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:57:48 Davidson Solver using 4 threads.
-T00 ERR ... 2024-2-1 4:57:48 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:57:48 DPR Correction
-T00 ERR ... 2024-2-1 4:57:48 Matrix size : 1540x1540
-T00 ERR ... 2024-2-1 4:57:48 iter       Search Space    Norm
-T00 ERR ... 2024-2-1 4:57:49    0          200   2.30e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:57:49    1          310   1.39e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:57:50    2          420   8.64e-04        48.00% converged
-T00 ERR ... 2024-2-1 4:57:52    3          478   6.21e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:57:52 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:57:52-----------------------------------
-T00 ERR ... 2024-2-1 4:57:52- Davidson ran for 3.395420123secs.
-T00 ERR ... 2024-2-1 4:57:52-----------------------------------
-T00 ERR ... 2024-2-1 4:57:52 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:58:55 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:58:55 Davidson Solver using 4 threads.
+T00 ERR ... 2024-2-1 10:58:55 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:58:55 DPR Correction
+T00 ERR ... 2024-2-1 10:58:55 Matrix size : 1540x1540
+T00 ERR ... 2024-2-1 10:58:55 iter      Search Space    Norm
+T00 ERR ... 2024-2-1 10:58:55    0          200          2.30e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:58:56    1          310          1.39e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:58:57    2          420          8.64e-04        48.00% converged
+T00 ERR ... 2024-2-1 10:58:58    3          478          6.21e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:58:58 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:58:58-----------------------------------
+T00 ERR ... 2024-2-1 10:58:58- Davidson ran for 3.409554178secs.
+T00 ERR ... 2024-2-1 10:58:58-----------------------------------
+T00 ERR ... 2024-2-1 10:58:58 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +6.263423651002 eV  lamdba = +197.97 nm &lt;FT&gt; = +12.4758 &lt;K_x&gt; = +0.6208 &lt;K_d&gt; = -6.8331
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 85.3%
 T00 ERR ...
-T00 ERR ...   S =    2 Omega = +6.449245086199 eV  lamdba = +192.27 nm &lt;FT&gt; = +12.6394 &lt;K_x&gt; = +1.1567 &lt;K_d&gt; = -7.3469
+T00 ERR ...   S =    2 Omega = +6.449245086198 eV  lamdba = +192.27 nm &lt;FT&gt; = +12.6394 &lt;K_x&gt; = +1.1567 &lt;K_d&gt; = -7.3469
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0030 dy = -0.7102 dz = -0.3802 |d|^2 = +0.6490 f = +0.1025
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 95.1%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +7.590770427165 eV  lamdba = +163.36 nm &lt;FT&gt; = +13.7769 &lt;K_x&gt; = +0.3285 &lt;K_d&gt; = -6.5146
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.0062 dz = -0.0118 |d|^2 = +0.0002 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 96.8%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +7.681559754153 eV  lamdba = +161.43 nm &lt;FT&gt; = +14.0648 &lt;K_x&gt; = +0.3745 &lt;K_d&gt; = -6.7578
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0013 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0013 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-1   -&gt; LUMO+1    : 98.5%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +8.275900856601 eV  lamdba = +149.83 nm &lt;FT&gt; = +14.6129 &lt;K_x&gt; = +0.5051 &lt;K_d&gt; = -6.8420
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1058 dy = +0.1054 dz = -0.1973 |d|^2 = +0.0612 f = +0.0124
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 95.8%
 T00 ERR ...
-T00 ERR ...   S =    6 Omega = +8.358955903603 eV  lamdba = +148.34 nm &lt;FT&gt; = +14.5446 &lt;K_x&gt; = +1.0457 &lt;K_d&gt; = -7.2313
+T00 ERR ...   S =    6 Omega = +8.358955903602 eV  lamdba = +148.34 nm &lt;FT&gt; = +14.5446 &lt;K_x&gt; = +1.0457 &lt;K_d&gt; = -7.2313
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 79.0%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +8.565727381820 eV  lamdba = +144.76 nm &lt;FT&gt; = +14.5648 &lt;K_x&gt; = +0.8880 &lt;K_d&gt; = -6.8871
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032
 T00 ERR ...            HOMO-1   -&gt; LUMO+2    : 93.1%
 T00 ERR ...
-T00 ERR ...   S =    8 Omega = +8.847610149339 eV  lamdba = +140.15 nm &lt;FT&gt; = +14.6677 &lt;K_x&gt; = +0.2891 &lt;K_d&gt; = -6.1092
+T00 ERR ...   S =    8 Omega = +8.847610149338 eV  lamdba = +140.15 nm &lt;FT&gt; = +14.6677 &lt;K_x&gt; = +0.2891 &lt;K_d&gt; = -6.1092
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0002 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+3    : 88.7%
 T00 ERR ...
-T00 ERR ...   S =    9 Omega = +9.080373076564 eV  lamdba = +136.56 nm &lt;FT&gt; = +15.3334 &lt;K_x&gt; = +0.1936 &lt;K_d&gt; = -6.4467
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...   S =    9 Omega = +9.080373076563 eV  lamdba = +136.56 nm &lt;FT&gt; = +15.3334 &lt;K_x&gt; = +0.1936 &lt;K_d&gt; = -6.4467
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+4    : 86.4%
 T00 ERR ...
 T00 ERR ...   S =   10 Omega = +9.305117626673 eV  lamdba = +133.26 nm &lt;FT&gt; = +14.8998 &lt;K_x&gt; = +0.1243 &lt;K_d&gt; = -5.7190
@@ -2103,42 +2103,42 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-1   -&gt; LUMO+3    : 95.1%
 T00 ERR ...
 T00 ERR ...   S =   11 Omega = +9.598787335889 eV  lamdba = +129.18 nm &lt;FT&gt; = +16.1572 &lt;K_x&gt; = +0.2711 &lt;K_d&gt; = -6.8295
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0379 dy = +0.0409 dz = -0.0767 |d|^2 = +0.0090 f = +0.0021
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0379 dy = -0.0409 dz = +0.0767 |d|^2 = +0.0090 f = +0.0021
 T00 ERR ...            HOMO-3   -&gt; LUMO+0    : 91.0%
 T00 ERR ...
 T00 ERR ...   S =   12 Omega = +9.705710728654 eV  lamdba = +127.76 nm &lt;FT&gt; = +16.2787 &lt;K_x&gt; = +0.3844 &lt;K_d&gt; = -6.9574
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001
 T00 ERR ...            HOMO-4   -&gt; LUMO+0    : 84.9%
 T00 ERR ...
 T00 ERR ...   S =   13 Omega = +9.706714569636 eV  lamdba = +127.75 nm &lt;FT&gt; = +15.7705 &lt;K_x&gt; = +0.5410 &lt;K_d&gt; = -6.6048
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0904 dy = -0.0891 dz = +0.1670 |d|^2 = +0.0440 f = +0.0105
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0904 dy = +0.0891 dz = -0.1670 |d|^2 = +0.0440 f = +0.0105
 T00 ERR ...            HOMO-1   -&gt; LUMO+4    : 88.8%
 T00 ERR ...
 T00 ERR ...   S =   14 Omega = +10.142853691691 eV  lamdba = +122.25 nm &lt;FT&gt; = +16.4341 &lt;K_x&gt; = +1.1594 &lt;K_d&gt; = -7.4507
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4254 dy = -0.0968 dz = +0.1777 |d|^2 = +0.2219 f = +0.0551
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4254 dy = +0.0968 dz = -0.1777 |d|^2 = +0.2219 f = +0.0551
 T00 ERR ...            HOMO-5   -&gt; LUMO+0    : 88.3%
 T00 ERR ...
 T00 ERR ...   S =   15 Omega = +10.345171461641 eV  lamdba = +119.86 nm &lt;FT&gt; = +16.9298 &lt;K_x&gt; = +0.3284 &lt;K_d&gt; = -6.9130
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0015 dy = +0.0006 dz = +0.0010 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0015 dy = -0.0006 dz = -0.0010 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-6   -&gt; LUMO+0    : 75.9%
 T00 ERR ...
 T00 ERR ...   S =   16 Omega = +10.380202448275 eV  lamdba = +119.46 nm &lt;FT&gt; = +16.0851 &lt;K_x&gt; = +0.3185 &lt;K_d&gt; = -6.0234
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0079 dy = +0.0072 dz = -0.0134 |d|^2 = +0.0003 f = +0.0001
 T00 ERR ...            HOMO-0   -&gt; LUMO+5    : 91.4%
 T00 ERR ...
 T00 ERR ...   S =   17 Omega = +10.532185529372 eV  lamdba = +117.73 nm &lt;FT&gt; = +16.6662 &lt;K_x&gt; = +0.1361 &lt;K_d&gt; = -6.2701
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0024 dy = +0.0018 dz = +0.0023 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0024 dy = -0.0018 dz = -0.0023 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 69.2%
 T00 ERR ...
 T00 ERR ...   S =   18 Omega = +10.961111829457 eV  lamdba = +113.13 nm &lt;FT&gt; = +16.3750 &lt;K_x&gt; = +0.0439 &lt;K_d&gt; = -5.4577
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0002 dy = +0.0024 dz = +0.0013 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0002 dy = -0.0024 dz = -0.0013 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-1   -&gt; LUMO+5    : 96.8%
 T00 ERR ...
-T00 ERR ...   S =   19 Omega = +11.006265568912 eV  lamdba = +112.66 nm &lt;FT&gt; = +17.2087 &lt;K_x&gt; = +1.1841 &lt;K_d&gt; = -7.3866
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758
+T00 ERR ...   S =   19 Omega = +11.006265568913 eV  lamdba = +112.66 nm &lt;FT&gt; = +17.2087 &lt;K_x&gt; = +1.1841 &lt;K_d&gt; = -7.3866
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 86.7%
 T00 ERR ...
-T00 ERR ...   S =   20 Omega = +11.155437435172 eV  lamdba = +111.16 nm &lt;FT&gt; = +16.8796 &lt;K_x&gt; = +0.1941 &lt;K_d&gt; = -5.9183
+T00 ERR ...   S =   20 Omega = +11.155437435171 eV  lamdba = +111.16 nm &lt;FT&gt; = +16.8796 &lt;K_x&gt; = +0.1941 &lt;K_d&gt; = -5.9183
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0178 dy = -0.0150 dz = +0.0335 |d|^2 = +0.0017 f = +0.0005
 T00 ERR ...            HOMO-0   -&gt; LUMO+6    : 87.6%
 T00 ERR ...
@@ -2147,19 +2147,19 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-3   -&gt; LUMO+2    : 76.9%
 T00 ERR ...
 T00 ERR ...   S =   22 Omega = +11.437094056819 eV  lamdba = +108.42 nm &lt;FT&gt; = +17.2404 &lt;K_x&gt; = +0.3927 &lt;K_d&gt; = -6.1960
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = -0.0006 dz = -0.0005 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+7    : 75.6%
 T00 ERR ...
-T00 ERR ...   S =   23 Omega = +11.638173234494 eV  lamdba = +106.55 nm &lt;FT&gt; = +17.8946 &lt;K_x&gt; = +0.3355 &lt;K_d&gt; = -6.5919
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0045 dy = -0.0005 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...   S =   23 Omega = +11.638173234495 eV  lamdba = +106.55 nm &lt;FT&gt; = +17.8946 &lt;K_x&gt; = +0.3355 &lt;K_d&gt; = -6.5919
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0045 dy = +0.0005 dz = -0.0022 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-5   -&gt; LUMO+1    : 91.4%
 T00 ERR ...
 T00 ERR ...   S =   24 Omega = +11.732444595895 eV  lamdba = +105.69 nm &lt;FT&gt; = +17.2225 &lt;K_x&gt; = +0.2548 &lt;K_d&gt; = -5.7449
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = +0.0068 dz = -0.0127 |d|^2 = +0.0003 f = +0.0001
 T00 ERR ...            HOMO-1   -&gt; LUMO+6    : 73.0%
 T00 ERR ...
 T00 ERR ...   S =   25 Omega = +11.734880568886 eV  lamdba = +105.67 nm &lt;FT&gt; = +18.1891 &lt;K_x&gt; = +0.4068 &lt;K_d&gt; = -6.8610
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0919 dy = +0.0852 dz = -0.1709 |d|^2 = +0.0449 f = +0.0129
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129
 T00 ERR ...            HOMO-4   -&gt; LUMO+2    : 74.3%
 T00 ERR ...
 T00 ERR ...   S =   26 Omega = +11.995510740547 eV  lamdba = +103.37 nm &lt;FT&gt; = +17.5211 &lt;K_x&gt; = +0.2257 &lt;K_d&gt; = -5.7513
@@ -2170,14 +2170,14 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124
 T00 ERR ...            HOMO-5   -&gt; LUMO+2    : 88.2%
 T00 ERR ...
-T00 ERR ...   S =   28 Omega = +12.050707029809 eV  lamdba = +102.90 nm &lt;FT&gt; = +17.9128 &lt;K_x&gt; = +0.3947 &lt;K_d&gt; = -6.2568
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011
+T00 ERR ...   S =   28 Omega = +12.050707029810 eV  lamdba = +102.90 nm &lt;FT&gt; = +17.9128 &lt;K_x&gt; = +0.3947 &lt;K_d&gt; = -6.2568
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011
 T00 ERR ...            HOMO-2   -&gt; LUMO+3    : 58.2%
 T00 ERR ...
 T00 ERR ...   S =   29 Omega = +12.371078112666 eV  lamdba = +100.23 nm &lt;FT&gt; = +18.1242 &lt;K_x&gt; = +0.3464 &lt;K_d&gt; = -6.0996
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3708 dy = -0.0844 dz = +0.1555 |d|^2 = +0.1688 f = +0.0511
 T00 ERR ...
-T00 ERR ...   S =   30 Omega = +12.410152042691 eV  lamdba = +99.92 nm &lt;FT&gt; = +18.4759 &lt;K_x&gt; = +0.3072 &lt;K_d&gt; = -6.3729
+T00 ERR ...   S =   30 Omega = +12.410152042692 eV  lamdba = +99.92 nm &lt;FT&gt; = +18.4759 &lt;K_x&gt; = +0.3072 &lt;K_d&gt; = -6.3729
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0012 dy = +0.1348 dz = +0.0727 |d|^2 = +0.0235 f = +0.0071
 T00 ERR ...            HOMO-3   -&gt; LUMO+1    : 90.3%
 T00 ERR ...
@@ -2185,14 +2185,14 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0321 dy = -0.0293 dz = +0.0569 |d|^2 = +0.0051 f = +0.0016
 T00 ERR ...            HOMO-6   -&gt; LUMO+2    : 83.2%
 T00 ERR ...
-T00 ERR ...   S =   32 Omega = +13.031157884287 eV  lamdba = +95.16 nm &lt;FT&gt; = +19.0116 &lt;K_x&gt; = +0.5672 &lt;K_d&gt; = -6.5476
+T00 ERR ...   S =   32 Omega = +13.031157884288 eV  lamdba = +95.16 nm &lt;FT&gt; = +19.0116 &lt;K_x&gt; = +0.5672 &lt;K_d&gt; = -6.5476
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168
 T00 ERR ...
 T00 ERR ...   S =   33 Omega = +13.196624088842 eV  lamdba = +93.96 nm &lt;FT&gt; = +19.0341 &lt;K_x&gt; = +0.2796 &lt;K_d&gt; = -6.1171
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0510 dy = -0.0297 dz = +0.0701 |d|^2 = +0.0084 f = +0.0027
 T00 ERR ...            HOMO-5   -&gt; LUMO+3    : 66.6%
 T00 ERR ...
-T00 ERR ...   S =   34 Omega = +13.218258725210 eV  lamdba = +93.81 nm &lt;FT&gt; = +19.1141 &lt;K_x&gt; = +0.9014 &lt;K_d&gt; = -6.7973
+T00 ERR ...   S =   34 Omega = +13.218258725211 eV  lamdba = +93.81 nm &lt;FT&gt; = +19.1141 &lt;K_x&gt; = +0.9014 &lt;K_d&gt; = -6.7973
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970
 T00 ERR ...            HOMO-6   -&gt; LUMO+1    : 51.5%
 T00 ERR ...
@@ -2200,16 +2200,16 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0501 dy = -0.0275 dz = +0.0557 |d|^2 = +0.0064 f = +0.0021
 T00 ERR ...            HOMO-5   -&gt; LUMO+4    : 52.2%
 T00 ERR ...
-T00 ERR ...   S =   36 Omega = +13.490151810181 eV  lamdba = +91.92 nm &lt;FT&gt; = +19.6582 &lt;K_x&gt; = +0.3693 &lt;K_d&gt; = -6.5374
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...   S =   36 Omega = +13.490151810183 eV  lamdba = +91.92 nm &lt;FT&gt; = +19.6582 &lt;K_x&gt; = +0.3693 &lt;K_d&gt; = -6.5374
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0001 dz = +0.0003 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+8    : 98.1%
 T00 ERR ...
 T00 ERR ...   S =   37 Omega = +13.528015334160 eV  lamdba = +91.66 nm &lt;FT&gt; = +19.2255 &lt;K_x&gt; = +0.4881 &lt;K_d&gt; = -6.1857
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.1556 dz = -0.0833 |d|^2 = +0.0312 f = +0.0103
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103
 T00 ERR ...            HOMO-2   -&gt; LUMO+5    : 50.2%
 T00 ERR ...
 T00 ERR ...   S =   38 Omega = +13.587222121225 eV  lamdba = +91.26 nm &lt;FT&gt; = +19.2775 &lt;K_x&gt; = +0.7051 &lt;K_d&gt; = -6.3954
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9283 dy = +0.2115 dz = -0.3895 |d|^2 = +1.0582 f = +0.3522
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9283 dy = -0.2115 dz = +0.3895 |d|^2 = +1.0582 f = +0.3522
 T00 ERR ...            HOMO-3   -&gt; LUMO+3    : 90.9%
 T00 ERR ...
 T00 ERR ...   S =   39 Omega = +13.696396050091 eV  lamdba = +90.53 nm &lt;FT&gt; = +19.8132 &lt;K_x&gt; = +0.4023 &lt;K_d&gt; = -6.5191
@@ -2217,22 +2217,22 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-7   -&gt; LUMO+0    : 76.8%
 T00 ERR ...
 T00 ERR ...   S =   40 Omega = +13.814789502946 eV  lamdba = +89.76 nm &lt;FT&gt; = +19.2527 &lt;K_x&gt; = +0.3399 &lt;K_d&gt; = -5.7778
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0019 dy = -0.1569 dz = -0.0832 |d|^2 = +0.0316 f = +0.0107
 T00 ERR ...
-T00 ERR ...   S =   41 Omega = +13.838303499684 eV  lamdba = +89.61 nm &lt;FT&gt; = +19.8423 &lt;K_x&gt; = +0.2382 &lt;K_d&gt; = -6.2422
+T00 ERR ...   S =   41 Omega = +13.838303499686 eV  lamdba = +89.61 nm &lt;FT&gt; = +19.8423 &lt;K_x&gt; = +0.2382 &lt;K_d&gt; = -6.2422
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002
 T00 ERR ...            HOMO-1   -&gt; LUMO+8    : 84.1%
 T00 ERR ...
-T00 ERR ...   S =   42 Omega = +14.107197557260 eV  lamdba = +87.90 nm &lt;FT&gt; = +20.0059 &lt;K_x&gt; = +0.5217 &lt;K_d&gt; = -6.4204
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076
+T00 ERR ...   S =   42 Omega = +14.107197557261 eV  lamdba = +87.90 nm &lt;FT&gt; = +20.0059 &lt;K_x&gt; = +0.5217 &lt;K_d&gt; = -6.4204
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076
 T00 ERR ...            HOMO-3   -&gt; LUMO+4    : 88.7%
 T00 ERR ...
 T00 ERR ...   S =   43 Omega = +14.229723389708 eV  lamdba = +87.14 nm &lt;FT&gt; = +20.1729 &lt;K_x&gt; = +0.7097 &lt;K_d&gt; = -6.6528
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.9747 dz = -0.5200 |d|^2 = +1.2205 f = +0.4255
 T00 ERR ...            HOMO-4   -&gt; LUMO+4    : 81.0%
 T00 ERR ...
-T00 ERR ...   S =   44 Omega = +14.400741691281 eV  lamdba = +86.11 nm &lt;FT&gt; = +20.3325 &lt;K_x&gt; = +0.9191 &lt;K_d&gt; = -6.8508
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183
+T00 ERR ...   S =   44 Omega = +14.400741691282 eV  lamdba = +86.11 nm &lt;FT&gt; = +20.3325 &lt;K_x&gt; = +0.9191 &lt;K_d&gt; = -6.8508
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0058 dy = -1.3423 dz = -0.7193 |d|^2 = +2.3193 f = +0.8183
 T00 ERR ...            HOMO-6   -&gt; LUMO+3    : 68.0%
 T00 ERR ...
 T00 ERR ...   S =   45 Omega = +14.597323063058 eV  lamdba = +84.95 nm &lt;FT&gt; = +19.8760 &lt;K_x&gt; = +0.2609 &lt;K_d&gt; = -5.5396
@@ -2244,7 +2244,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-9   -&gt; LUMO+0    : 91.6%
 T00 ERR ...
 T00 ERR ...   S =   47 Omega = +14.764532294447 eV  lamdba = +83.99 nm &lt;FT&gt; = +20.7550 &lt;K_x&gt; = +0.5193 &lt;K_d&gt; = -6.5098
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0063 dy = -0.5688 dz = -0.3068 |d|^2 = +0.4177 f = +0.1511
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0063 dy = +0.5688 dz = +0.3068 |d|^2 = +0.4177 f = +0.1511
 T00 ERR ...            HOMO-6   -&gt; LUMO+4    : 64.7%
 T00 ERR ...
 T00 ERR ...   S =   48 Omega = +14.775361319291 eV  lamdba = +83.92 nm &lt;FT&gt; = +20.1449 &lt;K_x&gt; = +0.3160 &lt;K_d&gt; = -5.6856
@@ -2255,36 +2255,36 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002
 T00 ERR ...            HOMO-5   -&gt; LUMO+5    : 90.4%
 T00 ERR ...
-T00 ERR ...   S =   50 Omega = +14.931630723563 eV  lamdba = +83.05 nm &lt;FT&gt; = +21.0548 &lt;K_x&gt; = +0.4280 &lt;K_d&gt; = -6.5512
+T00 ERR ...   S =   50 Omega = +14.931630723562 eV  lamdba = +83.05 nm &lt;FT&gt; = +21.0548 &lt;K_x&gt; = +0.4280 &lt;K_d&gt; = -6.5512
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1656 dy = -0.1646 dz = +0.3069 |d|^2 = +0.1487 f = +0.0544
 T00 ERR ...            HOMO-8   -&gt; LUMO+0    : 65.6%
 T00 ERR ...
-T00 ERR ...   S =   51 Omega = +15.192869086357 eV  lamdba = +81.62 nm &lt;FT&gt; = +20.7684 &lt;K_x&gt; = +0.4073 &lt;K_d&gt; = -5.9828
+T00 ERR ...   S =   51 Omega = +15.192869086358 eV  lamdba = +81.62 nm &lt;FT&gt; = +20.7684 &lt;K_x&gt; = +0.4073 &lt;K_d&gt; = -5.9828
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0014 dy = -0.3054 dz = -0.1640 |d|^2 = +0.1202 f = +0.0447
 T00 ERR ...            HOMO-3   -&gt; LUMO+5    : 83.6%
 T00 ERR ...
-T00 ERR ...   S =   52 Omega = +15.241705283514 eV  lamdba = +81.36 nm &lt;FT&gt; = +20.8551 &lt;K_x&gt; = +0.4309 &lt;K_d&gt; = -6.0443
+T00 ERR ...   S =   52 Omega = +15.241705283515 eV  lamdba = +81.36 nm &lt;FT&gt; = +20.8551 &lt;K_x&gt; = +0.4309 &lt;K_d&gt; = -6.0443
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4825 dy = -0.1098 dz = +0.2025 |d|^2 = +0.2859 f = +0.1067
 T00 ERR ...            HOMO-4   -&gt; LUMO+5    : 94.7%
 T00 ERR ...
-T00 ERR ...   S =   53 Omega = +15.353381070591 eV  lamdba = +80.76 nm &lt;FT&gt; = +21.3474 &lt;K_x&gt; = +0.4780 &lt;K_d&gt; = -6.4720
+T00 ERR ...   S =   53 Omega = +15.353381070590 eV  lamdba = +80.76 nm &lt;FT&gt; = +21.3474 &lt;K_x&gt; = +0.4780 &lt;K_d&gt; = -6.4720
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1454 dy = -0.1438 dz = +0.2680 |d|^2 = +0.1137 f = +0.0428
 T00 ERR ...            HOMO-0   -&gt; LUMO+9    : 71.0%
 T00 ERR ...
 T00 ERR ...   S =   54 Omega = +15.389211815203 eV  lamdba = +80.58 nm &lt;FT&gt; = +21.6996 &lt;K_x&gt; = +0.2628 &lt;K_d&gt; = -6.5732
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0174 dz = +0.0089 |d|^2 = +0.0004 f = +0.0001
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0174 dz = -0.0089 |d|^2 = +0.0004 f = +0.0001
 T00 ERR ...            HOMO-7   -&gt; LUMO+2    : 80.1%
 T00 ERR ...
-T00 ERR ...   S =   55 Omega = +15.489270308201 eV  lamdba = +80.06 nm &lt;FT&gt; = +21.4245 &lt;K_x&gt; = +0.8508 &lt;K_d&gt; = -6.7859
+T00 ERR ...   S =   55 Omega = +15.489270308202 eV  lamdba = +80.06 nm &lt;FT&gt; = +21.4245 &lt;K_x&gt; = +0.8508 &lt;K_d&gt; = -6.7859
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131
 T00 ERR ...            HOMO-3   -&gt; LUMO+6    : 81.0%
 T00 ERR ...
-T00 ERR ...   S =   56 Omega = +15.635680589537 eV  lamdba = +79.31 nm &lt;FT&gt; = +21.3143 &lt;K_x&gt; = +0.1649 &lt;K_d&gt; = -5.8436
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0108 dy = -0.0152 dz = -0.0143 |d|^2 = +0.0006 f = +0.0002
+T00 ERR ...   S =   56 Omega = +15.635680589536 eV  lamdba = +79.31 nm &lt;FT&gt; = +21.3143 &lt;K_x&gt; = +0.1649 &lt;K_d&gt; = -5.8436
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0108 dy = +0.0152 dz = +0.0143 |d|^2 = +0.0006 f = +0.0002
 T00 ERR ...            HOMO-5   -&gt; LUMO+6    : 53.1%
 T00 ERR ...
-T00 ERR ...   S =   57 Omega = +15.767401978126 eV  lamdba = +78.64 nm &lt;FT&gt; = +21.5448 &lt;K_x&gt; = +0.4577 &lt;K_d&gt; = -6.2352
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003
+T00 ERR ...   S =   57 Omega = +15.767401978125 eV  lamdba = +78.64 nm &lt;FT&gt; = +21.5448 &lt;K_x&gt; = +0.4577 &lt;K_d&gt; = -6.2352
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003
 T00 ERR ...            HOMO-1   -&gt; LUMO+9    : 61.0%
 T00 ERR ...
 T00 ERR ...   S =   58 Omega = +15.834088721770 eV  lamdba = +78.31 nm &lt;FT&gt; = +21.5459 &lt;K_x&gt; = +0.6456 &lt;K_d&gt; = -6.3574
@@ -2292,14 +2292,14 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-4   -&gt; LUMO+6    : 70.9%
 T00 ERR ...
 T00 ERR ...   S =   59 Omega = +15.979461296500 eV  lamdba = +77.60 nm &lt;FT&gt; = +21.3088 &lt;K_x&gt; = +0.2473 &lt;K_d&gt; = -5.5766
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1045 dy = +0.0888 dz = -0.2123 |d|^2 = +0.0639 f = +0.0250
 T00 ERR ...            HOMO-5   -&gt; LUMO+7    : 90.1%
 T00 ERR ...
-T00 ERR ...   S =   60 Omega = +16.182863123889 eV  lamdba = +76.62 nm &lt;FT&gt; = +22.0596 &lt;K_x&gt; = +0.7986 &lt;K_d&gt; = -6.6753
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1710 dy = +0.0370 dz = -0.0697 |d|^2 = +0.0355 f = +0.0141
+T00 ERR ...   S =   60 Omega = +16.182863123890 eV  lamdba = +76.62 nm &lt;FT&gt; = +22.0596 &lt;K_x&gt; = +0.7986 &lt;K_d&gt; = -6.6753
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1710 dy = -0.0370 dz = +0.0697 |d|^2 = +0.0355 f = +0.0141
 T00 ERR ...            HOMO-3   -&gt; LUMO+7    : 54.8%
 T00 ERR ...
-T00 ERR ...   S =   61 Omega = +16.228828115494 eV  lamdba = +76.41 nm &lt;FT&gt; = +22.0371 &lt;K_x&gt; = +0.3747 &lt;K_d&gt; = -6.1830
+T00 ERR ...   S =   61 Omega = +16.228828115495 eV  lamdba = +76.41 nm &lt;FT&gt; = +22.0371 &lt;K_x&gt; = +0.3747 &lt;K_d&gt; = -6.1830
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.0826 dz = -0.0465 |d|^2 = +0.0090 f = +0.0036
 T00 ERR ...            HOMO-7   -&gt; LUMO+1    : 77.7%
 T00 ERR ...
@@ -2312,86 +2312,86 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-4   -&gt; LUMO+7    : 58.2%
 T00 ERR ...
 T00 ERR ...   S =   64 Omega = +16.682082184780 eV  lamdba = +74.33 nm &lt;FT&gt; = +22.9054 &lt;K_x&gt; = +0.4007 &lt;K_d&gt; = -6.6240
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0006 dy = +0.0002 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-8   -&gt; LUMO+2    : 96.4%
 T00 ERR ...
 T00 ERR ...   S =   65 Omega = +16.792823453934 eV  lamdba = +73.84 nm &lt;FT&gt; = +22.2099 &lt;K_x&gt; = +0.2556 &lt;K_d&gt; = -5.6726
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761
 T00 ERR ...            HOMO-6   -&gt; LUMO+6    : 80.9%
 T00 ERR ...
 T00 ERR ...   S =   66 Omega = +16.955386049351 eV  lamdba = +73.13 nm &lt;FT&gt; = +22.6553 &lt;K_x&gt; = +0.3785 &lt;K_d&gt; = -6.0784
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005
 T00 ERR ...            HOMO-6   -&gt; LUMO+7    : 64.4%
 T00 ERR ...
-T00 ERR ...   S =   67 Omega = +16.973898716271 eV  lamdba = +73.05 nm &lt;FT&gt; = +22.7832 &lt;K_x&gt; = +0.5101 &lt;K_d&gt; = -6.3193
+T00 ERR ...   S =   67 Omega = +16.973898716272 eV  lamdba = +73.05 nm &lt;FT&gt; = +22.7832 &lt;K_x&gt; = +0.5101 &lt;K_d&gt; = -6.3193
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136
 T00 ERR ...            HOMO-2   -&gt; LUMO+8    : 59.0%
 T00 ERR ...
 T00 ERR ...   S =   68 Omega = +17.207005664713 eV  lamdba = +72.06 nm &lt;FT&gt; = +23.0521 &lt;K_x&gt; = +0.4690 &lt;K_d&gt; = -6.3142
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019
 T00 ERR ...            HOMO-8   -&gt; LUMO+1    : 76.7%
 T00 ERR ...
 T00 ERR ...   S =   69 Omega = +17.284934242964 eV  lamdba = +71.74 nm &lt;FT&gt; = +23.2221 &lt;K_x&gt; = +0.9927 &lt;K_d&gt; = -6.9299
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1774 dy = +0.1777 dz = -0.3373 |d|^2 = +0.1768 f = +0.0749
 T00 ERR ...            HOMO-9   -&gt; LUMO+2    : 72.3%
 T00 ERR ...
-T00 ERR ...   S =   70 Omega = +17.334356736329 eV  lamdba = +71.53 nm &lt;FT&gt; = +23.6184 &lt;K_x&gt; = +0.2016 &lt;K_d&gt; = -6.4856
+T00 ERR ...   S =   70 Omega = +17.334356736331 eV  lamdba = +71.53 nm &lt;FT&gt; = +23.6184 &lt;K_x&gt; = +0.2016 &lt;K_d&gt; = -6.4856
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0003 dy = +0.0004 dz = -0.0006 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+10   : 97.2%
 T00 ERR ...
 T00 ERR ...   S =   71 Omega = +17.450796710149 eV  lamdba = +71.06 nm &lt;FT&gt; = +22.8597 &lt;K_x&gt; = +0.2423 &lt;K_d&gt; = -5.6512
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4693 dy = -0.1070 dz = +0.1962 |d|^2 = +0.2702 f = +0.1155
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4693 dy = +0.1070 dz = -0.1962 |d|^2 = +0.2702 f = +0.1155
 T00 ERR ...            HOMO-7   -&gt; LUMO+3    : 76.2%
 T00 ERR ...
-T00 ERR ...   S =   72 Omega = +17.506559564602 eV  lamdba = +70.83 nm &lt;FT&gt; = +23.4276 &lt;K_x&gt; = +0.5777 &lt;K_d&gt; = -6.4987
+T00 ERR ...   S =   72 Omega = +17.506559564603 eV  lamdba = +70.83 nm &lt;FT&gt; = +23.4276 &lt;K_x&gt; = +0.5777 &lt;K_d&gt; = -6.4987
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6554 dy = -0.1498 dz = +0.2747 |d|^2 = +0.5274 f = +0.2262
 T00 ERR ...
-T00 ERR ...   S =   73 Omega = +17.658448328796 eV  lamdba = +70.22 nm &lt;FT&gt; = +23.9655 &lt;K_x&gt; = +0.4733 &lt;K_d&gt; = -6.7804
+T00 ERR ...   S =   73 Omega = +17.658448328798 eV  lamdba = +70.22 nm &lt;FT&gt; = +23.9655 &lt;K_x&gt; = +0.4733 &lt;K_d&gt; = -6.7804
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007
 T00 ERR ...            HOMO-5   -&gt; LUMO+8    : 67.2%
 T00 ERR ...
-T00 ERR ...   S =   74 Omega = +17.832222921436 eV  lamdba = +69.54 nm &lt;FT&gt; = +23.8664 &lt;K_x&gt; = +1.1237 &lt;K_d&gt; = -7.1579
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4499 dy = -0.4506 dz = +0.8353 |d|^2 = +1.1032 f = +0.4820
+T00 ERR ...   S =   74 Omega = +17.832222921437 eV  lamdba = +69.54 nm &lt;FT&gt; = +23.8664 &lt;K_x&gt; = +1.1237 &lt;K_d&gt; = -7.1579
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4499 dy = +0.4506 dz = -0.8353 |d|^2 = +1.1032 f = +0.4820
 T00 ERR ...            HOMO-1   -&gt; LUMO+10   : 64.2%
 T00 ERR ...
 T00 ERR ...   S =   75 Omega = +18.021387353090 eV  lamdba = +68.81 nm &lt;FT&gt; = +23.8688 &lt;K_x&gt; = +1.1177 &lt;K_d&gt; = -6.9651
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0245 dy = -0.2335 dz = +0.4279 |d|^2 = +1.2872 f = +0.5683
 T00 ERR ...
-T00 ERR ...   S =   76 Omega = +18.126425189454 eV  lamdba = +68.41 nm &lt;FT&gt; = +24.4263 &lt;K_x&gt; = +0.5427 &lt;K_d&gt; = -6.8426
+T00 ERR ...   S =   76 Omega = +18.126425189455 eV  lamdba = +68.41 nm &lt;FT&gt; = +24.4263 &lt;K_x&gt; = +0.5427 &lt;K_d&gt; = -6.8426
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0043 dy = -0.6951 dz = -0.3712 |d|^2 = +0.6209 f = +0.2758
 T00 ERR ...            HOMO-4   -&gt; LUMO+8    : 74.0%
 T00 ERR ...
-T00 ERR ...   S =   77 Omega = +18.280564384457 eV  lamdba = +67.83 nm &lt;FT&gt; = +24.1717 &lt;K_x&gt; = +0.5311 &lt;K_d&gt; = -6.4223
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214
+T00 ERR ...   S =   77 Omega = +18.280564384459 eV  lamdba = +67.83 nm &lt;FT&gt; = +24.1717 &lt;K_x&gt; = +0.5311 &lt;K_d&gt; = -6.4223
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1432 dy = +0.0751 dz = -0.1472 |d|^2 = +0.0478 f = +0.0214
 T00 ERR ...
-T00 ERR ...   S =   78 Omega = +18.283982068773 eV  lamdba = +67.82 nm &lt;FT&gt; = +24.4067 &lt;K_x&gt; = +0.2314 &lt;K_d&gt; = -6.3541
+T00 ERR ...   S =   78 Omega = +18.283982068775 eV  lamdba = +67.82 nm &lt;FT&gt; = +24.4067 &lt;K_x&gt; = +0.2314 &lt;K_d&gt; = -6.3541
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1858 dy = +0.1062 dz = -0.2215 |d|^2 = +0.0949 f = +0.0425
 T00 ERR ...            HOMO-0   -&gt; LUMO+11   : 73.1%
 T00 ERR ...
 T00 ERR ...   S =   79 Omega = +18.470647917508 eV  lamdba = +67.13 nm &lt;FT&gt; = +24.1644 &lt;K_x&gt; = +0.7621 &lt;K_d&gt; = -6.4558
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1408 dy = -0.0312 dz = +0.0596 |d|^2 = +0.0243 f = +0.0110
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1408 dy = +0.0312 dz = -0.0596 |d|^2 = +0.0243 f = +0.0110
 T00 ERR ...            HOMO-8   -&gt; LUMO+3    : 66.3%
 T00 ERR ...
-T00 ERR ...   S =   80 Omega = +18.501034292141 eV  lamdba = +67.02 nm &lt;FT&gt; = +24.0064 &lt;K_x&gt; = +0.3439 &lt;K_d&gt; = -5.8493
+T00 ERR ...   S =   80 Omega = +18.501034292140 eV  lamdba = +67.02 nm &lt;FT&gt; = +24.0064 &lt;K_x&gt; = +0.3439 &lt;K_d&gt; = -5.8493
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0023 dy = -0.0564 dz = -0.0289 |d|^2 = +0.0040 f = +0.0018
 T00 ERR ...            HOMO-9   -&gt; LUMO+3    : 76.8%
 T00 ERR ...
-T00 ERR ...   S =   81 Omega = +18.554177290448 eV  lamdba = +66.83 nm &lt;FT&gt; = +24.8994 &lt;K_x&gt; = +0.2396 &lt;K_d&gt; = -6.5848
+T00 ERR ...   S =   81 Omega = +18.554177290450 eV  lamdba = +66.83 nm &lt;FT&gt; = +24.8994 &lt;K_x&gt; = +0.2396 &lt;K_d&gt; = -6.5848
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-1   -&gt; LUMO+11   : 95.0%
 T00 ERR ...
-T00 ERR ...   S =   82 Omega = +18.557197978773 eV  lamdba = +66.82 nm &lt;FT&gt; = +24.3735 &lt;K_x&gt; = +0.2901 &lt;K_d&gt; = -6.1064
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = -0.0364 dz = -0.0211 |d|^2 = +0.0018 f = +0.0008
+T00 ERR ...   S =   82 Omega = +18.557197978772 eV  lamdba = +66.82 nm &lt;FT&gt; = +24.3735 &lt;K_x&gt; = +0.2901 &lt;K_d&gt; = -6.1064
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = +0.0364 dz = +0.0211 |d|^2 = +0.0018 f = +0.0008
 T00 ERR ...            HOMO-2   -&gt; LUMO+9    : 75.4%
 T00 ERR ...
-T00 ERR ...   S =   83 Omega = +18.916704390860 eV  lamdba = +65.55 nm &lt;FT&gt; = +24.8663 &lt;K_x&gt; = +0.3752 &lt;K_d&gt; = -6.3247
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.4154 dz = +0.2217 |d|^2 = +0.2217 f = +0.1028
+T00 ERR ...   S =   83 Omega = +18.916704390861 eV  lamdba = +65.55 nm &lt;FT&gt; = +24.8663 &lt;K_x&gt; = +0.3752 &lt;K_d&gt; = -6.3247
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.4154 dz = -0.2217 |d|^2 = +0.2217 f = +0.1028
 T00 ERR ...
 T00 ERR ...   S =   84 Omega = +18.980757746027 eV  lamdba = +65.33 nm &lt;FT&gt; = +24.7639 &lt;K_x&gt; = +0.5804 &lt;K_d&gt; = -6.3635
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5734 dy = -0.1297 dz = +0.2407 |d|^2 = +0.4035 f = +0.1877
 T00 ERR ...            HOMO-8   -&gt; LUMO+4    : 81.4%
 T00 ERR ...
-T00 ERR ...   S =   85 Omega = +19.036341604843 eV  lamdba = +65.14 nm &lt;FT&gt; = +24.5137 &lt;K_x&gt; = +0.2324 &lt;K_d&gt; = -5.7097
+T00 ERR ...   S =   85 Omega = +19.036341604844 eV  lamdba = +65.14 nm &lt;FT&gt; = +24.5137 &lt;K_x&gt; = +0.2324 &lt;K_d&gt; = -5.7097
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.4329 dz = +0.2321 |d|^2 = +0.2413 f = +0.1125
 T00 ERR ...            HOMO-7   -&gt; LUMO+5    : 68.3%
 T00 ERR ...
@@ -2399,27 +2399,27 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = +0.0446 dz = -0.0845 |d|^2 = +0.0112 f = +0.0053
 T00 ERR ...            HOMO-11  -&gt; LUMO+0    : 97.3%
 T00 ERR ...
-T00 ERR ...   S =   87 Omega = +19.375432848466 eV  lamdba = +64.00 nm &lt;FT&gt; = +24.9603 &lt;K_x&gt; = +0.5194 &lt;K_d&gt; = -6.1043
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.2406 dz = -0.1288 |d|^2 = +0.0745 f = +0.0354
+T00 ERR ...   S =   87 Omega = +19.375432848467 eV  lamdba = +64.00 nm &lt;FT&gt; = +24.9603 &lt;K_x&gt; = +0.5194 &lt;K_d&gt; = -6.1043
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354
 T00 ERR ...
 T00 ERR ...   S =   88 Omega = +19.387411690276 eV  lamdba = +63.96 nm &lt;FT&gt; = +25.4776 &lt;K_x&gt; = +1.0199 &lt;K_d&gt; = -7.1101
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0008 dy = +0.0020 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-10  -&gt; LUMO+0    : 94.7%
 T00 ERR ...
 T00 ERR ...   S =   89 Omega = +19.429249581683 eV  lamdba = +63.82 nm &lt;FT&gt; = +25.0586 &lt;K_x&gt; = +0.5572 &lt;K_d&gt; = -6.1865
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0018 dy = -0.5711 dz = -0.3054 |d|^2 = +0.4194 f = +0.1996
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.5711 dz = +0.3054 |d|^2 = +0.4194 f = +0.1996
 T00 ERR ...            HOMO-7   -&gt; LUMO+6    : 72.4%
 T00 ERR ...
-T00 ERR ...   S =   90 Omega = +19.600799803956 eV  lamdba = +63.26 nm &lt;FT&gt; = +25.6622 &lt;K_x&gt; = +0.2669 &lt;K_d&gt; = -6.3282
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0111 dy = +0.0007 dz = +0.0061 |d|^2 = +0.0002 f = +0.0001
+T00 ERR ...   S =   90 Omega = +19.600799803955 eV  lamdba = +63.26 nm &lt;FT&gt; = +25.6622 &lt;K_x&gt; = +0.2669 &lt;K_d&gt; = -6.3282
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0111 dy = -0.0007 dz = -0.0061 |d|^2 = +0.0002 f = +0.0001
 T00 ERR ...            HOMO-5   -&gt; LUMO+9    : 88.5%
 T00 ERR ...
 T00 ERR ...   S =   91 Omega = +19.738325317149 eV  lamdba = +62.82 nm &lt;FT&gt; = +25.5643 &lt;K_x&gt; = +0.5672 &lt;K_d&gt; = -6.3932
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4868 dy = -0.1108 dz = +0.2045 |d|^2 = +0.2911 f = +0.1408
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4868 dy = +0.1108 dz = -0.2045 |d|^2 = +0.2911 f = +0.1408
 T00 ERR ...            HOMO-7   -&gt; LUMO+7    : 53.0%
 T00 ERR ...
 T00 ERR ...   S =   92 Omega = +19.948589094460 eV  lamdba = +62.16 nm &lt;FT&gt; = +25.8196 &lt;K_x&gt; = +0.3256 &lt;K_d&gt; = -6.1965
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = -0.0203 dz = -0.0099 |d|^2 = +0.0005 f = +0.0002
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = +0.0203 dz = +0.0099 |d|^2 = +0.0005 f = +0.0002
 T00 ERR ...            HOMO-0   -&gt; LUMO+12   : 56.7%
 T00 ERR ...
 T00 ERR ...   S =   93 Omega = +19.983406443168 eV  lamdba = +62.05 nm &lt;FT&gt; = +25.5231 &lt;K_x&gt; = +0.2049 &lt;K_d&gt; = -5.7447
@@ -2427,36 +2427,36 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-9   -&gt; LUMO+5    : 59.3%
 T00 ERR ...
 T00 ERR ...   S =   94 Omega = +20.079008421051 eV  lamdba = +61.76 nm &lt;FT&gt; = +25.9249 &lt;K_x&gt; = +0.3583 &lt;K_d&gt; = -6.2042
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.3723 dz = -0.2028 |d|^2 = +0.1798 f = +0.0885
 T00 ERR ...
-T00 ERR ...   S =   95 Omega = +20.083646573412 eV  lamdba = +61.74 nm &lt;FT&gt; = +26.4328 &lt;K_x&gt; = +0.4891 &lt;K_d&gt; = -6.8382
+T00 ERR ...   S =   95 Omega = +20.083646573413 eV  lamdba = +61.74 nm &lt;FT&gt; = +26.4328 &lt;K_x&gt; = +0.4891 &lt;K_d&gt; = -6.8382
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3755 dy = -0.0915 dz = +0.1542 |d|^2 = +0.1732 f = +0.0852
 T00 ERR ...            HOMO-2   -&gt; LUMO+10   : 70.4%
 T00 ERR ...
 T00 ERR ...   S =   96 Omega = +20.202989692085 eV  lamdba = +61.38 nm &lt;FT&gt; = +26.1553 &lt;K_x&gt; = +0.5266 &lt;K_d&gt; = -6.4789
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009
 T00 ERR ...
-T00 ERR ...   S =   97 Omega = +20.419705422125 eV  lamdba = +60.73 nm &lt;FT&gt; = +26.7498 &lt;K_x&gt; = +0.3174 &lt;K_d&gt; = -6.6475
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1117 dy = -0.1102 dz = +0.2056 |d|^2 = +0.0669 f = +0.0335
+T00 ERR ...   S =   97 Omega = +20.419705422126 eV  lamdba = +60.73 nm &lt;FT&gt; = +26.7498 &lt;K_x&gt; = +0.3174 &lt;K_d&gt; = -6.6475
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335
 T00 ERR ...            HOMO-1   -&gt; LUMO+13   : 95.8%
 T00 ERR ...
 T00 ERR ...   S =   98 Omega = +20.509800195899 eV  lamdba = +60.46 nm &lt;FT&gt; = +26.0093 &lt;K_x&gt; = +0.6194 &lt;K_d&gt; = -6.1189
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0025 dy = +0.6932 dz = +0.3714 |d|^2 = +0.6185 f = +0.3108
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108
 T00 ERR ...
 T00 ERR ...   S =   99 Omega = +20.515415611503 eV  lamdba = +60.44 nm &lt;FT&gt; = +26.4548 &lt;K_x&gt; = +0.1619 &lt;K_d&gt; = -6.1013
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0209 dz = -0.0117 |d|^2 = +0.0006 f = +0.0003
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0209 dz = +0.0117 |d|^2 = +0.0006 f = +0.0003
 T00 ERR ...            HOMO-0   -&gt; LUMO+13   : 82.0%
 T00 ERR ...
 T00 ERR ...   S =  100 Omega = +20.593706385431 eV  lamdba = +60.21 nm &lt;FT&gt; = +26.6946 &lt;K_x&gt; = +0.6498 &lt;K_d&gt; = -6.7507
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1239 dy = -0.0289 dz = +0.0513 |d|^2 = +0.0188 f = +0.0095
 T00 ERR ...            HOMO-1   -&gt; LUMO+12   : 69.3%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:52 BSE calculation took 6.775729977 seconds.
-T00 ERR ... 2024-2-1 4:57:52 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:58:58 BSE calculation took 6.845058319 seconds.
+T00 ERR ... 2024-2-1 10:58:58 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 ... 2024-2-1 4:57:52 Evaluating staticregion 1
-T00 ERR ... 2024-2-1 4:57:52 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-2-1 10:58:58 Evaluating staticregion 1
+T00 ERR ... 2024-2-1 10:58:58 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Next State is: s1
 T00 ERR ... Reporting job results
 
@@ -2467,14 +2467,14 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0
 T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14
-T00 ERR ... 2024-2-1 4:57:52 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb
-T00 ERR ... 2024-2-1 4:57:52 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-2-1 4:57:52 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-2-1 4:57:52 Evaluating qmregion 0
-T00 ERR ... 2024-2-1 4:57:52 Evaluating interaction between qmregion 0 and staticregion 1
+T00 ERR ... 2024-2-1 10:58:58 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb
+T00 ERR ... 2024-2-1 10:58:58 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-2-1 10:58:58 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-2-1 10:58:58 Evaluating qmregion 0
+T00 ERR ... 2024-2-1 10:58:58 Evaluating interaction between qmregion 0 and staticregion 1
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-2-1 4:57:52 Using 4 threads
-T00 ERR ... 2024-2-1 4:57:52 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:58:58 Using 4 threads
+T00 ERR ... 2024-2-1 10:58:58 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +7.2498 +5.9987 +6.9816
 T00 ERR ...   C   +8.3941 +5.2905 +7.2231
@@ -2485,12 +2485,12 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   H   +8.6517 +4.3152 +6.8421
 T00 ERR ...   H   +8.6666 +8.2851 +8.9679
 T00 ERR ...   H   +6.4528 +7.9674 +7.5999
-T00 ERR ... 2024-2-1 4:57:52 Loaded DFT Basis Set 3-21G with 57 functions
-T00 ERR ... 2024-2-1 4:57:52 Loaded AUX Basis Set aux-def2-svp with 310 functions
-T00 ERR ... 2024-2-1 4:57:52 Total number of electrons: 44
-T00 ERR ... 2024-2-1 4:57:52 Smallest value of AOOverlap matrix is 0.00446806469875
-T00 ERR ... 2024-2-1 4:57:52 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-2-1 4:57:52 Convergence Options:
+T00 ERR ... 2024-2-1 10:58:58 Loaded DFT Basis Set 3-21G with 57 functions
+T00 ERR ... 2024-2-1 10:58:58 Loaded AUX Basis Set aux-def2-svp with 310 functions
+T00 ERR ... 2024-2-1 10:58:58 Total number of electrons: 44
+T00 ERR ... 2024-2-1 10:58:58 Smallest value of AOOverlap matrix is 0.00446806469875
+T00 ERR ... 2024-2-1 10:58:58 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-2-1 10:58:58 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -2500,10 +2500,10 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...              Levelshift[Ha]: 0
 T00 ERR ...              Levelshift end: 0.2
 T00 ERR ...              Mixing Parameter alpha: 0.7
-T00 ERR ... 2024-2-1 4:57:52 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-2-1 4:57:52 Constructed independent particle hamiltonian
-T00 ERR ... 2024-2-1 4:57:52 Nuclear Repulsion Energy is 206.268375
-T00 ERR ... 2024-2-1 4:57:52 2952 External sites
+T00 ERR ... 2024-2-1 10:58:58 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-2-1 10:58:58 Constructed independent particle hamiltonian
+T00 ERR ... 2024-2-1 10:58:58 Nuclear Repulsion Energy is 206.268375
+T00 ERR ... 2024-2-1 10:58:58 2952 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +18.3248 +17.5402 +34.3429   -0.1516   +0.0000 +0.0000 +0.0000
 T00 ERR ...   C   +18.6044 +20.1066 +34.4454   -0.2050   +0.0000 +0.0000 +0.0000
@@ -2557,90 +2557,90 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   C   +20.3070 +16.9618 -14.4877   -0.1503   +0.0000 +0.0000 +0.0000
 T00 ERR ...               ... (2902 sites not displayed)
 
-T00 ERR ... 2024-2-1 4:57:53 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-2-1 4:57:53 Nuclei-external site interaction energy 0.0020705494
-T00 ERR ... 2024-2-1 4:57:53 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-2-1 4:57:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:57:53 Setup Initial Guess using: atom
-T00 ERR ... 2024-2-1 4:57:53 Calculating atom density for C
-T00 ERR ... 2024-2-1 4:57:54 Calculating atom density for S
-T00 ERR ... 2024-2-1 4:57:55 Calculating atom density for H
-T00 ERR ... 2024-2-1 4:57:56 STARTING SCF cycle
+T00 ERR ... 2024-2-1 10:59:0 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-2-1 10:59:0 Nuclei-external site interaction energy 0.0020705494
+T00 ERR ... 2024-2-1 10:59:0 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-2-1 10:59:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:59:0 Setup Initial Guess using: atom
+T00 ERR ... 2024-2-1 10:59:0 Calculating atom density for C
+T00 ERR ... 2024-2-1 10:59:1 Calculating atom density for S
+T00 ERR ... 2024-2-1 10:59:2 Calculating atom density for H
+T00 ERR ... 2024-2-1 10:59:2 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:56 Iteration 1 of 100
-T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.085568308
-T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.199813686901
-T00 ERR ... 2024-2-1 4:57:56 Delta Etot 0
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:56 Iteration 2 of 100
-T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.149966224
-T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.1259487816
-T00 ERR ... 2024-2-1 4:57:56 Delta Etot -0.0643979164366
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:56 Iteration 3 of 100
-T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.183102233
-T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.0830856173014
-T00 ERR ... 2024-2-1 4:57:56 Delta Etot -0.0331360088486
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:56 Iteration 4 of 100
-T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.248482102
-T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.0178593731331
-T00 ERR ... 2024-2-1 4:57:56 Delta Etot -0.0653798694806
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:56 Iteration 5 of 100
-T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.249359132
-T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.0151290032434
-T00 ERR ... 2024-2-1 4:57:57 Delta Etot -0.000877030217907
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:57 Iteration 6 of 100
-T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251505345
-T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.00316902860129
-T00 ERR ... 2024-2-1 4:57:57 Delta Etot -0.00214621286375
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:57 Iteration 7 of 100
-T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251335563
-T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.00439598524456
-T00 ERR ... 2024-2-1 4:57:57 Delta Etot 0.00016978259896
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:57 Iteration 8 of 100
-T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251637988
-T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.00089271069351
-T00 ERR ... 2024-2-1 4:57:57 Delta Etot -0.000302425524978
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:57 Iteration 9 of 100
-T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251646292
-T00 ERR ... 2024-2-1 4:57:57 DIIs error 1.5906006955e-05
-T00 ERR ... 2024-2-1 4:57:57 Delta Etot -8.30334920465e-06
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:57 Iteration 10 of 100
-T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251646294
-T00 ERR ... 2024-2-1 4:57:57 DIIs error 9.32906561788e-06
-T00 ERR ... 2024-2-1 4:57:57 Delta Etot -2.04840944207e-09
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:57 Iteration 11 of 100
-T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646294
-T00 ERR ... 2024-2-1 4:57:58 DIIs error 3.19171037695e-06
-T00 ERR ... 2024-2-1 4:57:58 Delta Etot -7.31574800739e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:58 Iteration 12 of 100
-T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646295
-T00 ERR ... 2024-2-1 4:57:58 DIIs error 3.41304252713e-07
-T00 ERR ... 2024-2-1 4:57:58 Delta Etot -1.2073542166e-10
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:58 Iteration 13 of 100
-T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646295
-T00 ERR ... 2024-2-1 4:57:58 DIIs error 2.12495317766e-07
-T00 ERR ... 2024-2-1 4:57:58 Delta Etot -4.09272615798e-12
-T00 ERR ...
-T00 ERR ... 2024-2-1 4:57:58 Iteration 14 of 100
-T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646295
-T00 ERR ... 2024-2-1 4:57:58 DIIs error 2.27911890399e-08
-T00 ERR ... 2024-2-1 4:57:58 Delta Etot -4.54747350886e-13
-T00 ERR ... 2024-2-1 4:57:58 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 2.2791189e-08
-T00 ERR ... 2024-2-1 4:57:58 Final Single Point Energy -550.251646295 Ha
-T00 ERR ... 2024-2-1 4:57:58 Final Local Exc contribution -36.714180508 Ha
-T00 ERR ... 2024-2-1 4:57:58 Final Non Local Ex contribution -11.5452624665 Ha
+T00 ERR ... 2024-2-1 10:59:2 Iteration 1 of 100
+T00 ERR ... 2024-2-1 10:59:2 Total Energy -550.085568308
+T00 ERR ... 2024-2-1 10:59:2 DIIs error 0.199813686901
+T00 ERR ... 2024-2-1 10:59:2 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:59:2 Iteration 2 of 100
+T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.149966224
+T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.1259487816
+T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.0643979164356
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:59:3 Iteration 3 of 100
+T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.183102233
+T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0830856173014
+T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.033136008851
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:59:3 Iteration 4 of 100
+T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.248482102
+T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0178593731331
+T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.0653798694808
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:59:3 Iteration 5 of 100
+T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.249359132
+T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0151290032434
+T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.000877030217339
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:59:3 Iteration 6 of 100
+T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.251505345
+T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.00316902860086
+T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.00214621286614
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:59:3 Iteration 7 of 100
+T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.251335563
+T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0043959852443
+T00 ERR ... 2024-2-1 10:59:3 Delta Etot 0.00016978260021
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:59:3 Iteration 8 of 100
+T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251637988
+T00 ERR ... 2024-2-1 10:59:4 DIIs error 0.000892710692301
+T00 ERR ... 2024-2-1 10:59:4 Delta Etot -0.000302425523159
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:59:4 Iteration 9 of 100
+T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646292
+T00 ERR ... 2024-2-1 10:59:4 DIIs error 1.59060069745e-05
+T00 ERR ... 2024-2-1 10:59:4 Delta Etot -8.30335022783e-06
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:59:4 Iteration 10 of 100
+T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646294
+T00 ERR ... 2024-2-1 10:59:4 DIIs error 9.32906564207e-06
+T00 ERR ... 2024-2-1 10:59:4 Delta Etot -2.04727257369e-09
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:59:4 Iteration 11 of 100
+T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646294
+T00 ERR ... 2024-2-1 10:59:4 DIIs error 3.19171037828e-06
+T00 ERR ... 2024-2-1 10:59:4 Delta Etot -7.30437932361e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:59:4 Iteration 12 of 100
+T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646295
+T00 ERR ... 2024-2-1 10:59:4 DIIs error 3.41304244155e-07
+T00 ERR ... 2024-2-1 10:59:4 Delta Etot -1.23122845253e-10
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:59:4 Iteration 13 of 100
+T00 ERR ... 2024-2-1 10:59:5 Total Energy -550.251646295
+T00 ERR ... 2024-2-1 10:59:5 DIIs error 2.12495311513e-07
+T00 ERR ... 2024-2-1 10:59:5 Delta Etot -3.63797880709e-12
+T00 ERR ...
+T00 ERR ... 2024-2-1 10:59:5 Iteration 14 of 100
+T00 ERR ... 2024-2-1 10:59:5 Total Energy -550.251646295
+T00 ERR ... 2024-2-1 10:59:5 DIIs error 2.27911828578e-08
+T00 ERR ... 2024-2-1 10:59:5 Delta Etot -9.09494701773e-13
+T00 ERR ... 2024-2-1 10:59:5 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911829e-08
+T00 ERR ... 2024-2-1 10:59:5 Final Single Point Energy -550.251646295 Ha
+T00 ERR ... 2024-2-1 10:59:5 Final Local Exc contribution -36.714180508 Ha
+T00 ERR ... 2024-2-1 10:59:5 Final Non Local Ex contribution -11.5452624665 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -88.9723078261
@@ -2700,17 +2700,17 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...     54      0   +1.6255836440
 T00 ERR ...     55      0   +1.8651641973
 T00 ERR ...     56      0   +1.9759184857
-T00 ERR ... 2024-2-1 4:57:58 Electric Dipole is[e*bohr]:
+T00 ERR ... 2024-2-1 10:59:5 Electric Dipole is[e*bohr]:
                  dx=-0.244286847414
                  dy=0.0461309778123
                  dz=-0.127185037772
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-2-1 4:57:58 DFT calculation took 6.231076632 seconds.
-T00 ERR ... 2024-2-1 4:57:58 RPA level range [0:56]
-T00 ERR ... 2024-2-1 4:57:58 GW  level range [0:56]
-T00 ERR ... 2024-2-1 4:57:58 BSE level range occ[0:21]  virt[22:56]
+T00 ERR ... 2024-2-1 10:59:5 DFT calculation took 6.315533786 seconds.
+T00 ERR ... 2024-2-1 10:59:5 RPA level range [0:56]
+T00 ERR ... 2024-2-1 10:59:5 GW  level range [0:56]
+T00 ERR ... 2024-2-1 10:59:5 BSE level range occ[0:21]  virt[22:56]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-2-1 4:57:58 BSE Hamiltonian has size 1540x1540
+T00 ERR ... 2024-2-1 10:59:5 BSE Hamiltonian has size 1540x1540
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -2725,9 +2725,9 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...  QP solver: grid
 T00 ERR ...  QP grid steps: 1001
 T00 ERR ...  QP grid spacing: 0.001
-T00 ERR ... 2024-2-1 4:57:58 Using 4 threads
-T00 ERR ... 2024-2-1 4:57:58 Using native Eigen implementation, no BLAS overload
-T00 ERR ... 2024-2-1 4:57:58 Molecule Coordinates [A]
+T00 ERR ... 2024-2-1 10:59:5 Using 4 threads
+T00 ERR ... 2024-2-1 10:59:5 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-2-1 10:59:5 Molecule Coordinates [A]
 T00 ERR ...     0    C   7.2498 5.9987 6.9816
 T00 ERR ...     1    C   8.3941 5.2905 7.2231
 T00 ERR ...     2    S   9.4238 6.1259 8.2255
@@ -2737,20 +2737,20 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...     6    H   8.6517 4.3152 6.8421
 T00 ERR ...     7    H   8.6666 8.2851 8.9679
 T00 ERR ...     8    H   6.4528 7.9674 7.5999
-T00 ERR ... 2024-2-1 4:57:58 DFT data was created by xtp
-T00 ERR ... 2024-2-1 4:57:58 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-2-1 4:57:58 Filled DFT Basis of size 57
-T00 ERR ... 2024-2-1 4:57:58 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-2-1 4:57:58 Filled Auxbasis of size 310
-T00 ERR ... 2024-2-1 4:57:58 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:57:58 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-2-1 4:57:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-2-1 4:57:59 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-2-1 4:57:59 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-2-1 4:57:59 Calculated Hartree exchange contribution
-T00 ERR ... 2024-2-1 4:57:59 Scissor shifting DFT energies by: 0 Hrt
-T00 ERR ... 2024-2-1 4:57:59 Not converged PQP states are:0
-T00 ERR ... 2024-2-1 4:57:59 Increase the grid search interval
+T00 ERR ... 2024-2-1 10:59:5 DFT data was created by xtp
+T00 ERR ... 2024-2-1 10:59:5 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-2-1 10:59:5 Filled DFT Basis of size 57
+T00 ERR ... 2024-2-1 10:59:5 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-2-1 10:59:5 Filled Auxbasis of size 310
+T00 ERR ... 2024-2-1 10:59:5 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:59:5 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-2-1 10:59:5 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-2-1 10:59:5 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-2-1 10:59:5 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-2-1 10:59:5 Calculated Hartree exchange contribution
+T00 ERR ... 2024-2-1 10:59:5 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-2-1 10:59:6 Not converged PQP states are:0
+T00 ERR ... 2024-2-1 10:59:6 Increase the grid search interval
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.166652 Hartree
 T00 ERR ...   Level =    0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478
@@ -2810,8 +2810,8 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   Level =   54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298
 T00 ERR ...   Level =   55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.0083 GWA = +2.1464
 T00 ERR ...   Level =   56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084
-T00 ERR ... 2024-2-1 4:57:59 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-2-1 4:57:59 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-2-1 10:59:6 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-2-1 10:59:6 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -102.447805 DQP = -102.447831
 T00 ERR ...   Level =    1 PQP = -10.513718 DQP = -10.514032
@@ -2870,23 +2870,23 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   Level =   54 PQP = +1.829840 DQP = +1.835975
 T00 ERR ...   Level =   55 PQP = +2.146378 DQP = +2.156691
 T00 ERR ...   Level =   56 PQP = +2.208405 DQP = +2.233251
-T00 ERR ... 2024-2-1 4:57:59 Diagonalized QP Hamiltonian
-T00 ERR ... 2024-2-1 4:57:59 GW calculation took 1.168939631 seconds.
-T00 ERR ... 2024-2-1 4:58:0 Setup Full triplet hamiltonian
-T00 ERR ... 2024-2-1 4:58:0 Davidson Solver using 4 threads.
-T00 ERR ... 2024-2-1 4:58:0 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:58:0 DPR Correction
-T00 ERR ... 2024-2-1 4:58:0 Matrix size : 1540x1540
-T00 ERR ... 2024-2-1 4:58:0 iter        Search Space    Norm
-T00 ERR ... 2024-2-1 4:58:0    0          200    7.96e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:58:0    1          310    1.04e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:58:1    2          420    6.95e-04        46.00% converged
-T00 ERR ... 2024-2-1 4:58:3    3          482    5.87e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:58:3 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:58:3-----------------------------------
-T00 ERR ... 2024-2-1 4:58:3- Davidson ran for 3.198565502secs.
-T00 ERR ... 2024-2-1 4:58:3-----------------------------------
-T00 ERR ... 2024-2-1 4:58:3 Solved BSE for triplets
+T00 ERR ... 2024-2-1 10:59:6 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-2-1 10:59:6 GW calculation took 1.225008719 seconds.
+T00 ERR ... 2024-2-1 10:59:6 Setup Full triplet hamiltonian
+T00 ERR ... 2024-2-1 10:59:6 Davidson Solver using 4 threads.
+T00 ERR ... 2024-2-1 10:59:6 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:59:6 DPR Correction
+T00 ERR ... 2024-2-1 10:59:6 Matrix size : 1540x1540
+T00 ERR ... 2024-2-1 10:59:6 iter       Search Space    Norm
+T00 ERR ... 2024-2-1 10:59:6    0          200   7.96e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:59:7    1          310   1.04e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:59:8    2          420   6.95e-04        46.00% converged
+T00 ERR ... 2024-2-1 10:59:9    3          482   5.87e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:59:9 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:59:9-----------------------------------
+T00 ERR ... 2024-2-1 10:59:9- Davidson ran for 3.211505937secs.
+T00 ERR ... 2024-2-1 10:59:9-----------------------------------
+T00 ERR ... 2024-2-1 10:59:9 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +3.818144274952 eV  lamdba = +324.77 nm &lt;FT&gt; = +12.4646 &lt;K_d&gt; = -8.6464
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 95.0%
@@ -2894,16 +2894,16 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =    2 Omega = +4.700383803467 eV  lamdba = +263.81 nm &lt;FT&gt; = +12.1069 &lt;K_d&gt; = -7.4065
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 95.0%
 T00 ERR ...
-T00 ERR ...   T =    3 Omega = +6.160338379654 eV  lamdba = +201.29 nm &lt;FT&gt; = +14.1197 &lt;K_d&gt; = -7.9594
+T00 ERR ...   T =    3 Omega = +6.160338379656 eV  lamdba = +201.29 nm &lt;FT&gt; = +14.1197 &lt;K_d&gt; = -7.9594
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 62.0%
 T00 ERR ...
-T00 ERR ...   T =    4 Omega = +6.724265668358 eV  lamdba = +184.41 nm &lt;FT&gt; = +14.2503 &lt;K_d&gt; = -7.5260
+T00 ERR ...   T =    4 Omega = +6.724265668360 eV  lamdba = +184.41 nm &lt;FT&gt; = +14.2503 &lt;K_d&gt; = -7.5260
 T00 ERR ...            HOMO-1   -&gt; LUMO+2    : 69.3%
 T00 ERR ...
-T00 ERR ...   T =    5 Omega = +7.131417844209 eV  lamdba = +173.88 nm &lt;FT&gt; = +13.8517 &lt;K_d&gt; = -6.7203
+T00 ERR ...   T =    5 Omega = +7.131417844207 eV  lamdba = +173.88 nm &lt;FT&gt; = +13.8517 &lt;K_d&gt; = -6.7203
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 69.4%
 T00 ERR ...
-T00 ERR ...   T =    6 Omega = +7.260458423364 eV  lamdba = +170.79 nm &lt;FT&gt; = +14.1685 &lt;K_d&gt; = -6.9080
+T00 ERR ...   T =    6 Omega = +7.260458423361 eV  lamdba = +170.79 nm &lt;FT&gt; = +14.1685 &lt;K_d&gt; = -6.9080
 T00 ERR ...            HOMO-1   -&gt; LUMO+1    : 71.5%
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +7.631543394233 eV  lamdba = +162.48 nm &lt;FT&gt; = +14.5166 &lt;K_d&gt; = -6.8850
@@ -2915,10 +2915,10 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =    9 Omega = +8.739020767009 eV  lamdba = +141.89 nm &lt;FT&gt; = +15.7259 &lt;K_d&gt; = -6.9869
 T00 ERR ...            HOMO-5   -&gt; LUMO+0    : 89.5%
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +8.868063186400 eV  lamdba = +139.83 nm &lt;FT&gt; = +16.9033 &lt;K_d&gt; = -8.0353
+T00 ERR ...   T =   10 Omega = +8.868063186398 eV  lamdba = +139.83 nm &lt;FT&gt; = +16.9033 &lt;K_d&gt; = -8.0353
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 65.9%
 T00 ERR ...
-T00 ERR ...   T =   11 Omega = +8.895186988331 eV  lamdba = +139.40 nm &lt;FT&gt; = +15.7561 &lt;K_d&gt; = -6.8609
+T00 ERR ...   T =   11 Omega = +8.895186988330 eV  lamdba = +139.40 nm &lt;FT&gt; = +15.7561 &lt;K_d&gt; = -6.8609
 T00 ERR ...            HOMO-1   -&gt; LUMO+4    : 71.5%
 T00 ERR ...
 T00 ERR ...   T =   12 Omega = +8.968190542032 eV  lamdba = +138.27 nm &lt;FT&gt; = +15.4781 &lt;K_d&gt; = -6.5099
@@ -2938,49 +2938,49 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   17 Omega = +10.108273903770 eV  lamdba = +122.67 nm &lt;FT&gt; = +16.3849 &lt;K_d&gt; = -6.2767
 T00 ERR ...            HOMO-0   -&gt; LUMO+5    : 84.5%
 T00 ERR ...
-T00 ERR ...   T =   18 Omega = +10.365480657142 eV  lamdba = +119.63 nm &lt;FT&gt; = +16.6468 &lt;K_d&gt; = -6.2813
+T00 ERR ...   T =   18 Omega = +10.365480657144 eV  lamdba = +119.63 nm &lt;FT&gt; = +16.6468 &lt;K_d&gt; = -6.2813
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 55.6%
 T00 ERR ...
-T00 ERR ...   T =   19 Omega = +10.842904490657 eV  lamdba = +114.36 nm &lt;FT&gt; = +18.8301 &lt;K_d&gt; = -7.9872
+T00 ERR ...   T =   19 Omega = +10.842904490656 eV  lamdba = +114.36 nm &lt;FT&gt; = +18.8301 &lt;K_d&gt; = -7.9872
 T00 ERR ...            HOMO-2   -&gt; LUMO+4    : 50.7%
 T00 ERR ...
-T00 ERR ...   T =   20 Omega = +10.876356598947 eV  lamdba = +114.01 nm &lt;FT&gt; = +17.9552 &lt;K_d&gt; = -7.0788
+T00 ERR ...   T =   20 Omega = +10.876356598948 eV  lamdba = +114.01 nm &lt;FT&gt; = +17.9552 &lt;K_d&gt; = -7.0788
 T00 ERR ...
 T00 ERR ...   T =   21 Omega = +10.898920646067 eV  lamdba = +113.77 nm &lt;FT&gt; = +17.6234 &lt;K_d&gt; = -6.7245
 T00 ERR ...
 T00 ERR ...   T =   22 Omega = +11.003482183133 eV  lamdba = +112.69 nm &lt;FT&gt; = +17.1337 &lt;K_d&gt; = -6.1302
 T00 ERR ...
-T00 ERR ...   T =   23 Omega = +11.042506156231 eV  lamdba = +112.29 nm &lt;FT&gt; = +17.8604 &lt;K_d&gt; = -6.8179
+T00 ERR ...   T =   23 Omega = +11.042506156234 eV  lamdba = +112.29 nm &lt;FT&gt; = +17.8604 &lt;K_d&gt; = -6.8179
 T00 ERR ...            HOMO-5   -&gt; LUMO+2    : 69.6%
 T00 ERR ...
-T00 ERR ...   T =   24 Omega = +11.089905396535 eV  lamdba = +111.81 nm &lt;FT&gt; = +17.2457 &lt;K_d&gt; = -6.1558
+T00 ERR ...   T =   24 Omega = +11.089905396534 eV  lamdba = +111.81 nm &lt;FT&gt; = +17.2457 &lt;K_d&gt; = -6.1558
 T00 ERR ...
-T00 ERR ...   T =   25 Omega = +11.126230816244 eV  lamdba = +111.45 nm &lt;FT&gt; = +18.3692 &lt;K_d&gt; = -7.2430
+T00 ERR ...   T =   25 Omega = +11.126230816246 eV  lamdba = +111.45 nm &lt;FT&gt; = +18.3692 &lt;K_d&gt; = -7.2430
 T00 ERR ...
-T00 ERR ...   T =   26 Omega = +11.331272108259 eV  lamdba = +109.43 nm &lt;FT&gt; = +17.6818 &lt;K_d&gt; = -6.3505
+T00 ERR ...   T =   26 Omega = +11.331272108257 eV  lamdba = +109.43 nm &lt;FT&gt; = +17.6818 &lt;K_d&gt; = -6.3505
 T00 ERR ...            HOMO-5   -&gt; LUMO+1    : 50.4%
 T00 ERR ...
-T00 ERR ...   T =   27 Omega = +11.508735747249 eV  lamdba = +107.74 nm &lt;FT&gt; = +18.6907 &lt;K_d&gt; = -7.1819
+T00 ERR ...   T =   27 Omega = +11.508735747248 eV  lamdba = +107.74 nm &lt;FT&gt; = +18.6907 &lt;K_d&gt; = -7.1819
 T00 ERR ...
 T00 ERR ...   T =   28 Omega = +11.618312094532 eV  lamdba = +106.73 nm &lt;FT&gt; = +17.3404 &lt;K_d&gt; = -5.7221
 T00 ERR ...
-T00 ERR ...   T =   29 Omega = +11.704347183182 eV  lamdba = +105.94 nm &lt;FT&gt; = +19.4985 &lt;K_d&gt; = -7.7941
+T00 ERR ...   T =   29 Omega = +11.704347183181 eV  lamdba = +105.94 nm &lt;FT&gt; = +19.4985 &lt;K_d&gt; = -7.7941
 T00 ERR ...
-T00 ERR ...   T =   30 Omega = +11.711718958806 eV  lamdba = +105.88 nm &lt;FT&gt; = +19.4826 &lt;K_d&gt; = -7.7709
+T00 ERR ...   T =   30 Omega = +11.711718958805 eV  lamdba = +105.88 nm &lt;FT&gt; = +19.4826 &lt;K_d&gt; = -7.7709
 T00 ERR ...
 T00 ERR ...   T =   31 Omega = +11.948416609507 eV  lamdba = +103.78 nm &lt;FT&gt; = +17.5146 &lt;K_d&gt; = -5.5662
 T00 ERR ...            HOMO-1   -&gt; LUMO+7    : 82.5%
 T00 ERR ...
-T00 ERR ...   T =   32 Omega = +11.970774401533 eV  lamdba = +103.59 nm &lt;FT&gt; = +20.4957 &lt;K_d&gt; = -8.5249
+T00 ERR ...   T =   32 Omega = +11.970774401532 eV  lamdba = +103.59 nm &lt;FT&gt; = +20.4957 &lt;K_d&gt; = -8.5249
 T00 ERR ...
 T00 ERR ...   T =   33 Omega = +12.157545907923 eV  lamdba = +101.99 nm &lt;FT&gt; = +20.0727 &lt;K_d&gt; = -7.9151
 T00 ERR ...
-T00 ERR ...   T =   34 Omega = +12.211215681371 eV  lamdba = +101.55 nm &lt;FT&gt; = +19.0990 &lt;K_d&gt; = -6.8878
+T00 ERR ...   T =   34 Omega = +12.211215681373 eV  lamdba = +101.55 nm &lt;FT&gt; = +19.0990 &lt;K_d&gt; = -6.8878
 T00 ERR ...            HOMO-6   -&gt; LUMO+2    : 51.7%
 T00 ERR ...
-T00 ERR ...   T =   35 Omega = +12.260441434391 eV  lamdba = +101.14 nm &lt;FT&gt; = +20.2778 &lt;K_d&gt; = -8.0173
+T00 ERR ...   T =   35 Omega = +12.260441434390 eV  lamdba = +101.14 nm &lt;FT&gt; = +20.2778 &lt;K_d&gt; = -8.0173
 T00 ERR ...
-T00 ERR ...   T =   36 Omega = +12.531466277603 eV  lamdba = +98.95 nm &lt;FT&gt; = +19.3627 &lt;K_d&gt; = -6.8312
+T00 ERR ...   T =   36 Omega = +12.531466277601 eV  lamdba = +98.95 nm &lt;FT&gt; = +19.3627 &lt;K_d&gt; = -6.8312
 T00 ERR ...            HOMO-6   -&gt; LUMO+1    : 52.8%
 T00 ERR ...
 T00 ERR ...   T =   37 Omega = +12.710559787060 eV  lamdba = +97.56 nm &lt;FT&gt; = +19.5523 &lt;K_d&gt; = -6.8418
@@ -3011,7 +3011,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   47 Omega = +14.073023204442 eV  lamdba = +88.11 nm &lt;FT&gt; = +20.5653 &lt;K_d&gt; = -6.4922
 T00 ERR ...            HOMO-6   -&gt; LUMO+4    : 57.5%
 T00 ERR ...
-T00 ERR ...   T =   48 Omega = +14.089537874400 eV  lamdba = +88.01 nm &lt;FT&gt; = +20.9462 &lt;K_d&gt; = -6.8566
+T00 ERR ...   T =   48 Omega = +14.089537874401 eV  lamdba = +88.01 nm &lt;FT&gt; = +20.9462 &lt;K_d&gt; = -6.8566
 T00 ERR ...            HOMO-9   -&gt; LUMO+0    : 84.6%
 T00 ERR ...
 T00 ERR ...   T =   49 Omega = +14.331561768616 eV  lamdba = +86.52 nm &lt;FT&gt; = +20.8957 &lt;K_d&gt; = -6.5641
@@ -3027,26 +3027,26 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   54 Omega = +14.911865306676 eV  lamdba = +83.16 nm &lt;FT&gt; = +21.5240 &lt;K_d&gt; = -6.6121
 T00 ERR ...
-T00 ERR ...   T =   55 Omega = +15.023612400469 eV  lamdba = +82.54 nm &lt;FT&gt; = +21.7553 &lt;K_d&gt; = -6.7317
+T00 ERR ...   T =   55 Omega = +15.023612400472 eV  lamdba = +82.54 nm &lt;FT&gt; = +21.7553 &lt;K_d&gt; = -6.7317
 T00 ERR ...            HOMO-7   -&gt; LUMO+2    : 67.4%
 T00 ERR ...
 T00 ERR ...   T =   56 Omega = +15.096982424194 eV  lamdba = +82.14 nm &lt;FT&gt; = +21.5109 &lt;K_d&gt; = -6.4140
 T00 ERR ...            HOMO-0   -&gt; LUMO+9    : 90.8%
 T00 ERR ...
-T00 ERR ...   T =   57 Omega = +15.281667023801 eV  lamdba = +81.14 nm &lt;FT&gt; = +21.2658 &lt;K_d&gt; = -5.9842
+T00 ERR ...   T =   57 Omega = +15.281667023802 eV  lamdba = +81.14 nm &lt;FT&gt; = +21.2658 &lt;K_d&gt; = -5.9842
 T00 ERR ...
 T00 ERR ...   T =   58 Omega = +15.418273188636 eV  lamdba = +80.42 nm &lt;FT&gt; = +21.6049 &lt;K_d&gt; = -6.1867
 T00 ERR ...            HOMO-1   -&gt; LUMO+9    : 72.4%
 T00 ERR ...
-T00 ERR ...   T =   59 Omega = +15.445957717728 eV  lamdba = +80.28 nm &lt;FT&gt; = +22.0825 &lt;K_d&gt; = -6.6365
+T00 ERR ...   T =   59 Omega = +15.445957717726 eV  lamdba = +80.28 nm &lt;FT&gt; = +22.0825 &lt;K_d&gt; = -6.6365
 T00 ERR ...            HOMO-7   -&gt; LUMO+1    : 54.9%
 T00 ERR ...
-T00 ERR ...   T =   60 Omega = +15.702647139990 eV  lamdba = +78.97 nm &lt;FT&gt; = +21.2964 &lt;K_d&gt; = -5.5938
+T00 ERR ...   T =   60 Omega = +15.702647139989 eV  lamdba = +78.97 nm &lt;FT&gt; = +21.2964 &lt;K_d&gt; = -5.5938
 T00 ERR ...            HOMO-5   -&gt; LUMO+6    : 76.9%
 T00 ERR ...
 T00 ERR ...   T =   61 Omega = +15.755970297526 eV  lamdba = +78.70 nm &lt;FT&gt; = +21.8586 &lt;K_d&gt; = -6.1026
 T00 ERR ...
-T00 ERR ...   T =   62 Omega = +15.794237212929 eV  lamdba = +78.51 nm &lt;FT&gt; = +22.3890 &lt;K_d&gt; = -6.5948
+T00 ERR ...   T =   62 Omega = +15.794237212930 eV  lamdba = +78.51 nm &lt;FT&gt; = +22.3890 &lt;K_d&gt; = -6.5948
 T00 ERR ...
 T00 ERR ...   T =   63 Omega = +15.887784443830 eV  lamdba = +78.05 nm &lt;FT&gt; = +21.9590 &lt;K_d&gt; = -6.0713
 T00 ERR ...            HOMO-4   -&gt; LUMO+7    : 53.9%
@@ -3054,11 +3054,11 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   64 Omega = +15.927972286889 eV  lamdba = +77.85 nm &lt;FT&gt; = +22.8412 &lt;K_d&gt; = -6.9133
 T00 ERR ...            HOMO-2   -&gt; LUMO+8    : 84.9%
 T00 ERR ...
-T00 ERR ...   T =   65 Omega = +16.046005198006 eV  lamdba = +77.28 nm &lt;FT&gt; = +22.2909 &lt;K_d&gt; = -6.2448
+T00 ERR ...   T =   65 Omega = +16.046005198007 eV  lamdba = +77.28 nm &lt;FT&gt; = +22.2909 &lt;K_d&gt; = -6.2448
 T00 ERR ...
-T00 ERR ...   T =   66 Omega = +16.242258888105 eV  lamdba = +76.34 nm &lt;FT&gt; = +22.9788 &lt;K_d&gt; = -6.7366
+T00 ERR ...   T =   66 Omega = +16.242258888107 eV  lamdba = +76.34 nm &lt;FT&gt; = +22.9788 &lt;K_d&gt; = -6.7366
 T00 ERR ...
-T00 ERR ...   T =   67 Omega = +16.320942318623 eV  lamdba = +75.98 nm &lt;FT&gt; = +23.0225 &lt;K_d&gt; = -6.7016
+T00 ERR ...   T =   67 Omega = +16.320942318621 eV  lamdba = +75.98 nm &lt;FT&gt; = +23.0225 &lt;K_d&gt; = -6.7016
 T00 ERR ...
 T00 ERR ...   T =   68 Omega = +16.463292257125 eV  lamdba = +75.32 nm &lt;FT&gt; = +22.6421 &lt;K_d&gt; = -6.1788
 T00 ERR ...            HOMO-6   -&gt; LUMO+7    : 55.2%
@@ -3066,7 +3066,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =   69 Omega = +16.574264452737 eV  lamdba = +74.81 nm &lt;FT&gt; = +24.0419 &lt;K_d&gt; = -7.4677
 T00 ERR ...            HOMO-1   -&gt; LUMO+10   : 80.7%
 T00 ERR ...
-T00 ERR ...   T =   70 Omega = +16.598967393837 eV  lamdba = +74.70 nm &lt;FT&gt; = +23.0431 &lt;K_d&gt; = -6.4442
+T00 ERR ...   T =   70 Omega = +16.598967393834 eV  lamdba = +74.70 nm &lt;FT&gt; = +23.0431 &lt;K_d&gt; = -6.4442
 T00 ERR ...
 T00 ERR ...   T =   71 Omega = +16.714574093453 eV  lamdba = +74.19 nm &lt;FT&gt; = +22.3848 &lt;K_d&gt; = -5.6702
 T00 ERR ...            HOMO-6   -&gt; LUMO+6    : 61.3%
@@ -3086,7 +3086,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   77 Omega = +17.457811589558 eV  lamdba = +71.03 nm &lt;FT&gt; = +23.9638 &lt;K_d&gt; = -6.5059
 T00 ERR ...
-T00 ERR ...   T =   78 Omega = +17.605477532238 eV  lamdba = +70.43 nm &lt;FT&gt; = +24.6710 &lt;K_d&gt; = -7.0655
+T00 ERR ...   T =   78 Omega = +17.605477532239 eV  lamdba = +70.43 nm &lt;FT&gt; = +24.6710 &lt;K_d&gt; = -7.0655
 T00 ERR ...
 T00 ERR ...   T =   79 Omega = +17.775680793352 eV  lamdba = +69.76 nm &lt;FT&gt; = +24.6533 &lt;K_d&gt; = -6.8776
 T00 ERR ...
@@ -3121,7 +3121,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...
 T00 ERR ...   T =   92 Omega = +19.120040627454 eV  lamdba = +64.85 nm &lt;FT&gt; = +25.4977 &lt;K_d&gt; = -6.3777
 T00 ERR ...
-T00 ERR ...   T =   93 Omega = +19.322600842757 eV  lamdba = +64.17 nm &lt;FT&gt; = +25.9881 &lt;K_d&gt; = -6.6655
+T00 ERR ...   T =   93 Omega = +19.322600842756 eV  lamdba = +64.17 nm &lt;FT&gt; = +25.9881 &lt;K_d&gt; = -6.6655
 T00 ERR ...            HOMO-5   -&gt; LUMO+9    : 68.0%
 T00 ERR ...
 T00 ERR ...   T =   94 Omega = +19.442816922448 eV  lamdba = +63.78 nm &lt;FT&gt; = +25.7062 &lt;K_d&gt; = -6.2633
@@ -3141,60 +3141,60 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   T =  100 Omega = +20.092955330632 eV  lamdba = +61.71 nm &lt;FT&gt; = +27.0528 &lt;K_d&gt; = -6.9599
 T00 ERR ...            HOMO-1   -&gt; LUMO+13   : 85.3%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:58:3 Setup Full singlet hamiltonian
-T00 ERR ... 2024-2-1 4:58:3 Davidson Solver using 4 threads.
-T00 ERR ... 2024-2-1 4:58:3 Tolerance : 0.0001
-T00 ERR ... 2024-2-1 4:58:3 DPR Correction
-T00 ERR ... 2024-2-1 4:58:3 Matrix size : 1540x1540
-T00 ERR ... 2024-2-1 4:58:3 iter        Search Space    Norm
-T00 ERR ... 2024-2-1 4:58:3    0          200    2.29e-01         0.00% converged
-T00 ERR ... 2024-2-1 4:58:4    1          310    1.38e-02         0.00% converged
-T00 ERR ... 2024-2-1 4:58:5    2          420    8.44e-04        47.00% converged
-T00 ERR ... 2024-2-1 4:58:6    3          480    5.81e-05        100.00% converged
-T00 ERR ... 2024-2-1 4:58:6 Davidson converged after 3 iterations.
-T00 ERR ... 2024-2-1 4:58:6-----------------------------------
-T00 ERR ... 2024-2-1 4:58:6- Davidson ran for 3.553879869secs.
-T00 ERR ... 2024-2-1 4:58:6-----------------------------------
-T00 ERR ... 2024-2-1 4:58:6 Solved BSE for singlets
+T00 ERR ... 2024-2-1 10:59:9 Setup Full singlet hamiltonian
+T00 ERR ... 2024-2-1 10:59:9 Davidson Solver using 4 threads.
+T00 ERR ... 2024-2-1 10:59:9 Tolerance : 0.0001
+T00 ERR ... 2024-2-1 10:59:9 DPR Correction
+T00 ERR ... 2024-2-1 10:59:9 Matrix size : 1540x1540
+T00 ERR ... 2024-2-1 10:59:9 iter       Search Space    Norm
+T00 ERR ... 2024-2-1 10:59:10    0          200          2.29e-01         0.00% converged
+T00 ERR ... 2024-2-1 10:59:10    1          310          1.38e-02         0.00% converged
+T00 ERR ... 2024-2-1 10:59:11    2          420          8.44e-04        47.00% converged
+T00 ERR ... 2024-2-1 10:59:13    3          480          5.81e-05        100.00% converged
+T00 ERR ... 2024-2-1 10:59:13 Davidson converged after 3 iterations.
+T00 ERR ... 2024-2-1 10:59:13-----------------------------------
+T00 ERR ... 2024-2-1 10:59:13- Davidson ran for 3.919228304secs.
+T00 ERR ... 2024-2-1 10:59:13-----------------------------------
+T00 ERR ... 2024-2-1 10:59:13 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +6.277221403723 eV  lamdba = +197.54 nm &lt;FT&gt; = +12.4903 &lt;K_x&gt; = +0.6283 &lt;K_d&gt; = -6.8413
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7165 dy = +0.1500 dz = -0.3083 |d|^2 = +0.6309 f = +0.0970
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7165 dy = -0.1500 dz = +0.3083 |d|^2 = +0.6309 f = +0.0970
 T00 ERR ...            HOMO-1   -&gt; LUMO+0    : 86.0%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +6.462618815466 eV  lamdba = +191.87 nm &lt;FT&gt; = +12.6537 &lt;K_x&gt; = +1.1601 &lt;K_d&gt; = -7.3512
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0107 dy = +0.7136 dz = +0.3760 |d|^2 = +0.6507 f = +0.1030
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0107 dy = -0.7136 dz = -0.3760 |d|^2 = +0.6507 f = +0.1030
 T00 ERR ...            HOMO-0   -&gt; LUMO+0    : 95.1%
 T00 ERR ...
-T00 ERR ...   S =    3 Omega = +7.602964057433 eV  lamdba = +163.09 nm &lt;FT&gt; = +13.7960 &lt;K_x&gt; = +0.3267 &lt;K_d&gt; = -6.5198
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003
+T00 ERR ...   S =    3 Omega = +7.602964057431 eV  lamdba = +163.09 nm &lt;FT&gt; = +13.7960 &lt;K_x&gt; = +0.3267 &lt;K_d&gt; = -6.5198
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003
 T00 ERR ...            HOMO-0   -&gt; LUMO+1    : 66.1%
 T00 ERR ...
-T00 ERR ...   S =    4 Omega = +7.686029367839 eV  lamdba = +161.33 nm &lt;FT&gt; = +14.0718 &lt;K_x&gt; = +0.3739 &lt;K_d&gt; = -6.7596
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001
+T00 ERR ...   S =    4 Omega = +7.686029367836 eV  lamdba = +161.33 nm &lt;FT&gt; = +14.0718 &lt;K_x&gt; = +0.3739 &lt;K_d&gt; = -6.7596
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0033 dy = +0.0172 dz = +0.0104 |d|^2 = +0.0004 f = +0.0001
 T00 ERR ...            HOMO-1   -&gt; LUMO+1    : 67.4%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +8.213989300135 eV  lamdba = +150.96 nm &lt;FT&gt; = +14.5502 &lt;K_x&gt; = +0.5077 &lt;K_d&gt; = -6.8440
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1022 dy = +0.1049 dz = -0.1982 |d|^2 = +0.0607 f = +0.0122
 T00 ERR ...            HOMO-2   -&gt; LUMO+0    : 95.6%
 T00 ERR ...
-T00 ERR ...   S =    6 Omega = +8.428089555983 eV  lamdba = +147.13 nm &lt;FT&gt; = +14.6174 &lt;K_x&gt; = +1.0261 &lt;K_d&gt; = -7.2154
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0736 dy = -0.2474 dz = +0.4487 |d|^2 = +1.4152 f = +0.2922
+T00 ERR ...   S =    6 Omega = +8.428089555984 eV  lamdba = +147.13 nm &lt;FT&gt; = +14.6174 &lt;K_x&gt; = +1.0261 &lt;K_d&gt; = -7.2154
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0736 dy = +0.2474 dz = -0.4487 |d|^2 = +1.4152 f = +0.2922
 T00 ERR ...            HOMO-0   -&gt; LUMO+2    : 53.9%
 T00 ERR ...
-T00 ERR ...   S =    7 Omega = +8.639968781550 eV  lamdba = +143.52 nm &lt;FT&gt; = +14.6430 &lt;K_x&gt; = +0.8884 &lt;K_d&gt; = -6.8914
+T00 ERR ...   S =    7 Omega = +8.639968781552 eV  lamdba = +143.52 nm &lt;FT&gt; = +14.6430 &lt;K_x&gt; = +0.8884 &lt;K_d&gt; = -6.8914
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0075 dy = -0.5999 dz = -0.3213 |d|^2 = +0.4632 f = +0.0980
 T00 ERR ...            HOMO-1   -&gt; LUMO+2    : 63.4%
 T00 ERR ...
-T00 ERR ...   S =    8 Omega = +8.950120029683 eV  lamdba = +138.55 nm &lt;FT&gt; = +14.9652 &lt;K_x&gt; = +0.3384 &lt;K_d&gt; = -6.3535
+T00 ERR ...   S =    8 Omega = +8.950120029684 eV  lamdba = +138.55 nm &lt;FT&gt; = +14.9652 &lt;K_x&gt; = +0.3384 &lt;K_d&gt; = -6.3535
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+3    : 72.1%
 T00 ERR ...
 T00 ERR ...   S =    9 Omega = +9.225926971429 eV  lamdba = +134.40 nm &lt;FT&gt; = +15.3544 &lt;K_x&gt; = +0.1231 &lt;K_d&gt; = -6.2517
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0028 dy = +0.0030 dz = +0.0033 |d|^2 = +0.0000 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0028 dy = -0.0030 dz = -0.0033 |d|^2 = +0.0000 f = +0.0000
 T00 ERR ...            HOMO-0   -&gt; LUMO+4    : 67.8%
 T00 ERR ...
 T00 ERR ...   S =   10 Omega = +9.438749684363 eV  lamdba = +131.37 nm &lt;FT&gt; = +15.1603 &lt;K_x&gt; = +0.1727 &lt;K_d&gt; = -5.8942
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0553 dy = +0.0532 dz = -0.0903 |d|^2 = +0.0140 f = +0.0032
 T00 ERR ...            HOMO-1   -&gt; LUMO+3    : 85.6%
 T00 ERR ...
 T00 ERR ...   S =   11 Omega = +9.562906736020 eV  lamdba = +129.67 nm &lt;FT&gt; = +16.1006 &lt;K_x&gt; = +0.2927 &lt;K_d&gt; = -6.8303
@@ -3202,7 +3202,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-3   -&gt; LUMO+0    : 70.5%
 T00 ERR ...
 T00 ERR ...   S =   12 Omega = +9.650345598570 eV  lamdba = +128.49 nm &lt;FT&gt; = +16.1784 &lt;K_x&gt; = +0.4040 &lt;K_d&gt; = -6.9321
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0056 dy = +0.0017 dz = -0.0195 |d|^2 = +0.0004 f = +0.0001
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0056 dy = -0.0017 dz = +0.0195 |d|^2 = +0.0004 f = +0.0001
 T00 ERR ...            HOMO-4   -&gt; LUMO+0    : 65.3%
 T00 ERR ...
 T00 ERR ...   S =   13 Omega = +9.808473575547 eV  lamdba = +126.42 nm &lt;FT&gt; = +15.7917 &lt;K_x&gt; = +0.4796 &lt;K_d&gt; = -6.4629
@@ -3210,14 +3210,14 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-1   -&gt; LUMO+4    : 88.8%
 T00 ERR ...
 T00 ERR ...   S =   14 Omega = +10.164272538702 eV  lamdba = +122.00 nm &lt;FT&gt; = +16.4605 &lt;K_x&gt; = +1.1615 &lt;K_d&gt; = -7.4578
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4310 dy = +0.0921 dz = -0.1782 |d|^2 = +0.2259 f = +0.0563
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4310 dy = -0.0921 dz = +0.1782 |d|^2 = +0.2259 f = +0.0563
 T00 ERR ...            HOMO-5   -&gt; LUMO+0    : 87.2%
 T00 ERR ...
 T00 ERR ...   S =   15 Omega = +10.306594247821 eV  lamdba = +120.31 nm &lt;FT&gt; = +16.9202 &lt;K_x&gt; = +0.3493 &lt;K_d&gt; = -6.9629
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0112 dy = -0.0125 dz = -0.0014 |d|^2 = +0.0003 f = +0.0001
 T00 ERR ...            HOMO-6   -&gt; LUMO+0    : 84.5%
 T00 ERR ...
-T00 ERR ...   S =   16 Omega = +10.516335512753 eV  lamdba = +117.91 nm &lt;FT&gt; = +16.6203 &lt;K_x&gt; = +0.1302 &lt;K_d&gt; = -6.2341
+T00 ERR ...   S =   16 Omega = +10.516335512755 eV  lamdba = +117.91 nm &lt;FT&gt; = +16.6203 &lt;K_x&gt; = +0.1302 &lt;K_d&gt; = -6.2341
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0026 dy = +0.0420 dz = +0.0186 |d|^2 = +0.0021 f = +0.0005
 T00 ERR ...            HOMO-2   -&gt; LUMO+2    : 57.5%
 T00 ERR ...
@@ -3225,80 +3225,80 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0147 dz = +0.0050 |d|^2 = +0.0003 f = +0.0001
 T00 ERR ...            HOMO-0   -&gt; LUMO+5    : 90.1%
 T00 ERR ...
-T00 ERR ...   S =   18 Omega = +10.952134699057 eV  lamdba = +113.22 nm &lt;FT&gt; = +17.1530 &lt;K_x&gt; = +1.1853 &lt;K_d&gt; = -7.3861
+T00 ERR ...   S =   18 Omega = +10.952134699055 eV  lamdba = +113.22 nm &lt;FT&gt; = +17.1530 &lt;K_x&gt; = +1.1853 &lt;K_d&gt; = -7.3861
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.8963 dz = -0.4817 |d|^2 = +1.0355 f = +0.2778
 T00 ERR ...            HOMO-2   -&gt; LUMO+1    : 65.2%
 T00 ERR ...
-T00 ERR ...   S =   19 Omega = +11.108263548523 eV  lamdba = +111.63 nm &lt;FT&gt; = +16.5456 &lt;K_x&gt; = +0.0517 &lt;K_d&gt; = -5.4890
+T00 ERR ...   S =   19 Omega = +11.108263548522 eV  lamdba = +111.63 nm &lt;FT&gt; = +16.5456 &lt;K_x&gt; = +0.0517 &lt;K_d&gt; = -5.4890
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000
 T00 ERR ...            HOMO-1   -&gt; LUMO+5    : 95.7%
 T00 ERR ...
 T00 ERR ...   S =   20 Omega = +11.322889663395 eV  lamdba = +109.51 nm &lt;FT&gt; = +17.1874 &lt;K_x&gt; = +0.2003 &lt;K_d&gt; = -6.0648
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0267 dy = +0.0277 dz = -0.0649 |d|^2 = +0.0057 f = +0.0016
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0267 dy = -0.0277 dz = +0.0649 |d|^2 = +0.0057 f = +0.0016
 T00 ERR ...            HOMO-0   -&gt; LUMO+6    : 78.4%
 T00 ERR ...
-T00 ERR ...   S =   21 Omega = +11.394506015159 eV  lamdba = +108.82 nm &lt;FT&gt; = +18.2516 &lt;K_x&gt; = +0.4272 &lt;K_d&gt; = -7.2843
+T00 ERR ...   S =   21 Omega = +11.394506015161 eV  lamdba = +108.82 nm &lt;FT&gt; = +18.2516 &lt;K_x&gt; = +0.4272 &lt;K_d&gt; = -7.2843
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002
 T00 ERR ...
 T00 ERR ...   S =   22 Omega = +11.607925466269 eV  lamdba = +106.82 nm &lt;FT&gt; = +17.3130 &lt;K_x&gt; = +0.3574 &lt;K_d&gt; = -6.0625
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0144 dy = +0.0185 dz = -0.0251 |d|^2 = +0.0012 f = +0.0003
 T00 ERR ...            HOMO-0   -&gt; LUMO+7    : 79.9%
 T00 ERR ...
-T00 ERR ...   S =   23 Omega = +11.662795963859 eV  lamdba = +106.32 nm &lt;FT&gt; = +17.9567 &lt;K_x&gt; = +0.3447 &lt;K_d&gt; = -6.6385
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0123 dy = +0.0113 dz = +0.0176 |d|^2 = +0.0006 f = +0.0002
+T00 ERR ...   S =   23 Omega = +11.662795963857 eV  lamdba = +106.32 nm &lt;FT&gt; = +17.9567 &lt;K_x&gt; = +0.3447 &lt;K_d&gt; = -6.6385
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0123 dy = -0.0113 dz = -0.0176 |d|^2 = +0.0006 f = +0.0002
 T00 ERR ...            HOMO-5   -&gt; LUMO+1    : 62.3%
 T00 ERR ...
-T00 ERR ...   S =   24 Omega = +11.756860002566 eV  lamdba = +105.47 nm &lt;FT&gt; = +18.1405 &lt;K_x&gt; = +0.4432 &lt;K_d&gt; = -6.8268
+T00 ERR ...   S =   24 Omega = +11.756860002568 eV  lamdba = +105.47 nm &lt;FT&gt; = +18.1405 &lt;K_x&gt; = +0.4432 &lt;K_d&gt; = -6.8268
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0834 dy = +0.0943 dz = -0.1890 |d|^2 = +0.0515 f = +0.0148
 T00 ERR ...
-T00 ERR ...   S =   25 Omega = +11.901558729543 eV  lamdba = +104.19 nm &lt;FT&gt; = +17.3294 &lt;K_x&gt; = +0.2544 &lt;K_d&gt; = -5.6823
+T00 ERR ...   S =   25 Omega = +11.901558729542 eV  lamdba = +104.19 nm &lt;FT&gt; = +17.3294 &lt;K_x&gt; = +0.2544 &lt;K_d&gt; = -5.6823
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004
 T00 ERR ...            HOMO-1   -&gt; LUMO+6    : 79.0%
 T00 ERR ...
 T00 ERR ...   S =   26 Omega = +12.037040775789 eV  lamdba = +103.02 nm &lt;FT&gt; = +18.0261 &lt;K_x&gt; = +0.4450 &lt;K_d&gt; = -6.4341
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0131 dy = -0.0147 dz = +0.0028 |d|^2 = +0.0004 f = +0.0001
 T00 ERR ...            HOMO-2   -&gt; LUMO+3    : 53.2%
 T00 ERR ...
-T00 ERR ...   S =   27 Omega = +12.112288296278 eV  lamdba = +102.38 nm &lt;FT&gt; = +18.4099 &lt;K_x&gt; = +0.7554 &lt;K_d&gt; = -7.0530
+T00 ERR ...   S =   27 Omega = +12.112288296279 eV  lamdba = +102.38 nm &lt;FT&gt; = +18.4099 &lt;K_x&gt; = +0.7554 &lt;K_d&gt; = -7.0530
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = +0.1628 dz = +0.0990 |d|^2 = +0.0363 f = +0.0108
 T00 ERR ...            HOMO-5   -&gt; LUMO+2    : 55.6%
 T00 ERR ...
 T00 ERR ...   S =   28 Omega = +12.150320215136 eV  lamdba = +102.05 nm &lt;FT&gt; = +17.6356 &lt;K_x&gt; = +0.1925 &lt;K_d&gt; = -5.6778
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0618 dy = +0.0845 dz = -0.1210 |d|^2 = +0.0256 f = +0.0076
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0618 dy = -0.0845 dz = +0.1210 |d|^2 = +0.0256 f = +0.0076
 T00 ERR ...            HOMO-1   -&gt; LUMO+7    : 90.3%
 T00 ERR ...
-T00 ERR ...   S =   29 Omega = +12.369737882801 eV  lamdba = +100.24 nm &lt;FT&gt; = +18.4381 &lt;K_x&gt; = +0.3373 &lt;K_d&gt; = -6.4057
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0168 dy = -0.1299 dz = -0.0784 |d|^2 = +0.0233 f = +0.0071
+T00 ERR ...   S =   29 Omega = +12.369737882799 eV  lamdba = +100.24 nm &lt;FT&gt; = +18.4381 &lt;K_x&gt; = +0.3373 &lt;K_d&gt; = -6.4057
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0168 dy = +0.1299 dz = +0.0784 |d|^2 = +0.0233 f = +0.0071
 T00 ERR ...
 T00 ERR ...   S =   30 Omega = +12.443950433077 eV  lamdba = +99.65 nm &lt;FT&gt; = +18.1232 &lt;K_x&gt; = +0.3008 &lt;K_d&gt; = -5.9801
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2044 dy = -0.0526 dz = +0.0840 |d|^2 = +0.0516 f = +0.0157
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2044 dy = +0.0526 dz = -0.0840 |d|^2 = +0.0516 f = +0.0157
 T00 ERR ...
-T00 ERR ...   S =   31 Omega = +12.548577041961 eV  lamdba = +98.82 nm &lt;FT&gt; = +19.0420 &lt;K_x&gt; = +0.2881 &lt;K_d&gt; = -6.7816
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0165 dy = +0.0300 dz = -0.0644 |d|^2 = +0.0053 f = +0.0016
+T00 ERR ...   S =   31 Omega = +12.548577041963 eV  lamdba = +98.82 nm &lt;FT&gt; = +19.0420 &lt;K_x&gt; = +0.2881 &lt;K_d&gt; = -6.7816
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0165 dy = -0.0300 dz = +0.0644 |d|^2 = +0.0053 f = +0.0016
 T00 ERR ...            HOMO-6   -&gt; LUMO+2    : 60.3%
 T00 ERR ...
-T00 ERR ...   S =   32 Omega = +12.976553297250 eV  lamdba = +95.56 nm &lt;FT&gt; = +18.9763 &lt;K_x&gt; = +0.5347 &lt;K_d&gt; = -6.5344
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048
+T00 ERR ...   S =   32 Omega = +12.976553297249 eV  lamdba = +95.56 nm &lt;FT&gt; = +18.9763 &lt;K_x&gt; = +0.5347 &lt;K_d&gt; = -6.5344
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048
 T00 ERR ...
-T00 ERR ...   S =   33 Omega = +13.206284012300 eV  lamdba = +93.89 nm &lt;FT&gt; = +19.0327 &lt;K_x&gt; = +0.9571 &lt;K_d&gt; = -6.7836
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0327 dy = -0.2502 dz = +0.4241 |d|^2 = +1.3090 f = +0.4235
+T00 ERR ...   S =   33 Omega = +13.206284012298 eV  lamdba = +93.89 nm &lt;FT&gt; = +19.0327 &lt;K_x&gt; = +0.9571 &lt;K_d&gt; = -6.7836
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235
 T00 ERR ...
 T00 ERR ...   S =   34 Omega = +13.275217384894 eV  lamdba = +93.41 nm &lt;FT&gt; = +19.3090 &lt;K_x&gt; = +0.3481 &lt;K_d&gt; = -6.3819
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0382 dy = +0.0228 dz = -0.0967 |d|^2 = +0.0113 f = +0.0037
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037
 T00 ERR ...            HOMO-5   -&gt; LUMO+3    : 54.4%
 T00 ERR ...
 T00 ERR ...   S =   35 Omega = +13.560399064693 eV  lamdba = +91.44 nm &lt;FT&gt; = +19.5229 &lt;K_x&gt; = +0.1776 &lt;K_d&gt; = -6.1401
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0087 dy = +0.0341 dz = -0.1210 |d|^2 = +0.0159 f = +0.0053
 T00 ERR ...            HOMO-7   -&gt; LUMO+0    : 58.2%
 T00 ERR ...
-T00 ERR ...   S =   36 Omega = +13.599049754538 eV  lamdba = +91.18 nm &lt;FT&gt; = +19.7704 &lt;K_x&gt; = +0.3681 &lt;K_d&gt; = -6.5395
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0070 dy = +0.0147 dz = +0.0015 |d|^2 = +0.0003 f = +0.0001
+T00 ERR ...   S =   36 Omega = +13.599049754539 eV  lamdba = +91.18 nm &lt;FT&gt; = +19.7704 &lt;K_x&gt; = +0.3681 &lt;K_d&gt; = -6.5395
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001
 T00 ERR ...            HOMO-0   -&gt; LUMO+8    : 97.8%
 T00 ERR ...
 T00 ERR ...   S =   37 Omega = +13.606935903296 eV  lamdba = +91.13 nm &lt;FT&gt; = +19.3205 &lt;K_x&gt; = +0.4711 &lt;K_d&gt; = -6.1847
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0825 dy = -0.2668 dz = -0.0796 |d|^2 = +0.0843 f = +0.0281
 T00 ERR ...
-T00 ERR ...   S =   38 Omega = +13.693115965999 eV  lamdba = +90.56 nm &lt;FT&gt; = +19.4279 &lt;K_x&gt; = +0.6066 &lt;K_d&gt; = -6.3413
+T00 ERR ...   S =   38 Omega = +13.693115966000 eV  lamdba = +90.56 nm &lt;FT&gt; = +19.4279 &lt;K_x&gt; = +0.6066 &lt;K_d&gt; = -6.3413
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716
 T00 ERR ...            HOMO-3   -&gt; LUMO+3    : 66.3%
 T00 ERR ...
@@ -3306,22 +3306,22 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0132 dy = -0.0935 dz = +0.2304 |d|^2 = +0.0620 f = +0.0208
 T00 ERR ...
 T00 ERR ...   S =   40 Omega = +13.887476927376 eV  lamdba = +89.29 nm &lt;FT&gt; = +19.3568 &lt;K_x&gt; = +0.2959 &lt;K_d&gt; = -5.7653
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0103 dy = +0.2710 dz = +0.1354 |d|^2 = +0.0919 f = +0.0313
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0103 dy = -0.2710 dz = -0.1354 |d|^2 = +0.0919 f = +0.0313
 T00 ERR ...
 T00 ERR ...   S =   41 Omega = +13.959330130470 eV  lamdba = +88.83 nm &lt;FT&gt; = +19.8859 &lt;K_x&gt; = +0.2090 &lt;K_d&gt; = -6.1355
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006
 T00 ERR ...            HOMO-1   -&gt; LUMO+8    : 76.2%
 T00 ERR ...
 T00 ERR ...   S =   42 Omega = +14.137623956323 eV  lamdba = +87.71 nm &lt;FT&gt; = +20.0551 &lt;K_x&gt; = +0.5871 &lt;K_d&gt; = -6.5045
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0766 dy = -0.2209 dz = +0.4702 |d|^2 = +1.4289 f = +0.4949
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0766 dy = +0.2209 dz = -0.4702 |d|^2 = +1.4289 f = +0.4949
 T00 ERR ...            HOMO-3   -&gt; LUMO+4    : 65.5%
 T00 ERR ...
 T00 ERR ...   S =   43 Omega = +14.263535336240 eV  lamdba = +86.93 nm &lt;FT&gt; = +20.1826 &lt;K_x&gt; = +0.7262 &lt;K_d&gt; = -6.6452
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0600 dy = +0.7692 dz = +0.4404 |d|^2 = +0.7892 f = +0.2758
 T00 ERR ...            HOMO-4   -&gt; LUMO+4    : 62.0%
 T00 ERR ...
-T00 ERR ...   S =   44 Omega = +14.426650670780 eV  lamdba = +85.95 nm &lt;FT&gt; = +20.4878 &lt;K_x&gt; = +0.9303 &lt;K_d&gt; = -6.9914
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0423 dy = -1.3762 dz = -0.7543 |d|^2 = +2.4649 f = +0.8712
+T00 ERR ...   S =   44 Omega = +14.426650670781 eV  lamdba = +85.95 nm &lt;FT&gt; = +20.4878 &lt;K_x&gt; = +0.9303 &lt;K_d&gt; = -6.9914
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0423 dy = +1.3762 dz = +0.7543 |d|^2 = +2.4649 f = +0.8712
 T00 ERR ...            HOMO-6   -&gt; LUMO+3    : 60.6%
 T00 ERR ...
 T00 ERR ...   S =   45 Omega = +14.592853690428 eV  lamdba = +84.97 nm &lt;FT&gt; = +20.8169 &lt;K_x&gt; = +0.3343 &lt;K_d&gt; = -6.5583
@@ -3337,15 +3337,15 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-6   -&gt; LUMO+4    : 54.0%
 T00 ERR ...
 T00 ERR ...   S =   48 Omega = +14.882187874599 eV  lamdba = +83.32 nm &lt;FT&gt; = +20.2671 &lt;K_x&gt; = +0.3229 &lt;K_d&gt; = -5.7077
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5647 dy = -0.0351 dz = +0.2955 |d|^2 = +0.4074 f = +0.1486
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5647 dy = +0.0351 dz = -0.2955 |d|^2 = +0.4074 f = +0.1486
 T00 ERR ...            HOMO-2   -&gt; LUMO+7    : 84.5%
 T00 ERR ...
 T00 ERR ...   S =   49 Omega = +14.928613007807 eV  lamdba = +83.06 nm &lt;FT&gt; = +20.9576 &lt;K_x&gt; = +0.4786 &lt;K_d&gt; = -6.5076
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1771 dy = -0.1686 dz = +0.3305 |d|^2 = +0.1690 f = +0.0618
 T00 ERR ...            HOMO-8   -&gt; LUMO+0    : 53.5%
 T00 ERR ...
 T00 ERR ...   S =   50 Omega = +14.973168211413 eV  lamdba = +82.81 nm &lt;FT&gt; = +20.5399 &lt;K_x&gt; = +0.1903 &lt;K_d&gt; = -5.7571
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0835 dy = +0.0422 dz = -0.1304 |d|^2 = +0.0258 f = +0.0094
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0835 dy = -0.0422 dz = +0.1304 |d|^2 = +0.0258 f = +0.0094
 T00 ERR ...            HOMO-5   -&gt; LUMO+5    : 84.9%
 T00 ERR ...
 T00 ERR ...   S =   51 Omega = +15.305042766791 eV  lamdba = +81.02 nm &lt;FT&gt; = +20.8843 &lt;K_x&gt; = +0.4161 &lt;K_d&gt; = -5.9954
@@ -3354,7 +3354,7 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...   S =   52 Omega = +15.316311114507 eV  lamdba = +80.96 nm &lt;FT&gt; = +20.9096 &lt;K_x&gt; = +0.3832 &lt;K_d&gt; = -5.9764
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4515 dy = -0.0009 dz = +0.2445 |d|^2 = +0.2637 f = +0.0989
 T00 ERR ...
-T00 ERR ...   S =   53 Omega = +15.407588894006 eV  lamdba = +80.48 nm &lt;FT&gt; = +21.8081 &lt;K_x&gt; = +0.3376 &lt;K_d&gt; = -6.7381
+T00 ERR ...   S =   53 Omega = +15.407588894008 eV  lamdba = +80.48 nm &lt;FT&gt; = +21.8081 &lt;K_x&gt; = +0.3376 &lt;K_d&gt; = -6.7381
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0135 dy = +0.0022 dz = -0.0533 |d|^2 = +0.0030 f = +0.0011
 T00 ERR ...            HOMO-7   -&gt; LUMO+2    : 64.0%
 T00 ERR ...
@@ -3374,56 +3374,56 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1622 dy = +0.0049 dz = -0.0348 |d|^2 = +0.0275 f = +0.0107
 T00 ERR ...            HOMO-5   -&gt; LUMO+6    : 53.7%
 T00 ERR ...
-T00 ERR ...   S =   58 Omega = +15.928636719951 eV  lamdba = +77.85 nm &lt;FT&gt; = +21.6431 &lt;K_x&gt; = +0.6451 &lt;K_d&gt; = -6.3596
+T00 ERR ...   S =   58 Omega = +15.928636719952 eV  lamdba = +77.85 nm &lt;FT&gt; = +21.6431 &lt;K_x&gt; = +0.6451 &lt;K_d&gt; = -6.3596
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5481 dy = +0.1608 dz = -0.2226 |d|^2 = +0.3758 f = +0.1467
 T00 ERR ...
-T00 ERR ...   S =   59 Omega = +16.161317413483 eV  lamdba = +76.73 nm &lt;FT&gt; = +21.6726 &lt;K_x&gt; = +0.3120 &lt;K_d&gt; = -5.8233
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0397 dy = -0.2694 dz = +0.0638 |d|^2 = +0.0782 f = +0.0310
+T00 ERR ...   S =   59 Omega = +16.161317413482 eV  lamdba = +76.73 nm &lt;FT&gt; = +21.6726 &lt;K_x&gt; = +0.3120 &lt;K_d&gt; = -5.8233
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0397 dy = +0.2694 dz = -0.0638 |d|^2 = +0.0782 f = +0.0310
 T00 ERR ...            HOMO-5   -&gt; LUMO+7    : 59.1%
 T00 ERR ...
-T00 ERR ...   S =   60 Omega = +16.165981716059 eV  lamdba = +76.70 nm &lt;FT&gt; = +21.8232 &lt;K_x&gt; = +0.4076 &lt;K_d&gt; = -6.0649
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0868 dy = -0.2849 dz = -0.2737 |d|^2 = +0.1636 f = +0.0648
+T00 ERR ...   S =   60 Omega = +16.165981716058 eV  lamdba = +76.70 nm &lt;FT&gt; = +21.8232 &lt;K_x&gt; = +0.4076 &lt;K_d&gt; = -6.0649
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648
 T00 ERR ...
 T00 ERR ...   S =   61 Omega = +16.257142990328 eV  lamdba = +76.27 nm &lt;FT&gt; = +22.1329 &lt;K_x&gt; = +0.9278 &lt;K_d&gt; = -6.8036
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2305 dy = +0.2933 dz = +0.0407 |d|^2 = +0.1408 f = +0.0561
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561
 T00 ERR ...
 T00 ERR ...   S =   62 Omega = +16.284808123869 eV  lamdba = +76.14 nm &lt;FT&gt; = +21.9693 &lt;K_x&gt; = +0.4125 &lt;K_d&gt; = -6.0970
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0901 dy = -0.3885 dz = -0.2262 |d|^2 = +0.2102 f = +0.0839
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839
 T00 ERR ...            HOMO-3   -&gt; LUMO+7    : 73.5%
 T00 ERR ...
 T00 ERR ...   S =   63 Omega = +16.390720476120 eV  lamdba = +75.65 nm &lt;FT&gt; = +21.9678 &lt;K_x&gt; = +0.4380 &lt;K_d&gt; = -6.0151
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1649 dy = -0.5202 dz = -0.3658 |d|^2 = +0.4316 f = +0.1733
 T00 ERR ...            HOMO-4   -&gt; LUMO+7    : 56.0%
 T00 ERR ...
-T00 ERR ...   S =   64 Omega = +16.713529772272 eV  lamdba = +74.19 nm &lt;FT&gt; = +22.9392 &lt;K_x&gt; = +0.4020 &lt;K_d&gt; = -6.6276
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0097 dy = +0.0070 dz = -0.0200 |d|^2 = +0.0005 f = +0.0002
+T00 ERR ...   S =   64 Omega = +16.713529772274 eV  lamdba = +74.19 nm &lt;FT&gt; = +22.9392 &lt;K_x&gt; = +0.4020 &lt;K_d&gt; = -6.6276
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0097 dy = -0.0070 dz = +0.0200 |d|^2 = +0.0005 f = +0.0002
 T00 ERR ...            HOMO-8   -&gt; LUMO+2    : 59.1%
 T00 ERR ...
 T00 ERR ...   S =   65 Omega = +16.904014962336 eV  lamdba = +73.36 nm &lt;FT&gt; = +22.4277 &lt;K_x&gt; = +0.3124 &lt;K_d&gt; = -5.8361
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8046 dy = +0.1723 dz = -0.3501 |d|^2 = +0.7997 f = +0.3312
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8046 dy = -0.1723 dz = +0.3501 |d|^2 = +0.7997 f = +0.3312
 T00 ERR ...            HOMO-6   -&gt; LUMO+6    : 66.4%
 T00 ERR ...
-T00 ERR ...   S =   66 Omega = +16.988094288097 eV  lamdba = +72.99 nm &lt;FT&gt; = +22.8123 &lt;K_x&gt; = +0.4507 &lt;K_d&gt; = -6.2749
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4239 dy = -0.1363 dz = +0.1748 |d|^2 = +0.2288 f = +0.0952
+T00 ERR ...   S =   66 Omega = +16.988094288096 eV  lamdba = +72.99 nm &lt;FT&gt; = +22.8123 &lt;K_x&gt; = +0.4507 &lt;K_d&gt; = -6.2749
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4239 dy = +0.1363 dz = -0.1748 |d|^2 = +0.2288 f = +0.0952
 T00 ERR ...
-T00 ERR ...   S =   67 Omega = +17.034095975148 eV  lamdba = +72.80 nm &lt;FT&gt; = +22.8272 &lt;K_x&gt; = +0.3359 &lt;K_d&gt; = -6.1290
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0240 dy = +0.0090 dz = +0.0001 |d|^2 = +0.0007 f = +0.0003
+T00 ERR ...   S =   67 Omega = +17.034095975147 eV  lamdba = +72.80 nm &lt;FT&gt; = +22.8272 &lt;K_x&gt; = +0.3359 &lt;K_d&gt; = -6.1290
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003
 T00 ERR ...
-T00 ERR ...   S =   68 Omega = +17.214715383252 eV  lamdba = +72.03 nm &lt;FT&gt; = +22.9047 &lt;K_x&gt; = +0.4888 &lt;K_d&gt; = -6.1788
+T00 ERR ...   S =   68 Omega = +17.214715383251 eV  lamdba = +72.03 nm &lt;FT&gt; = +22.9047 &lt;K_x&gt; = +0.4888 &lt;K_d&gt; = -6.1788
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1186 dy = -0.0235 dz = -0.0735 |d|^2 = +0.0200 f = +0.0084
 T00 ERR ...
 T00 ERR ...   S =   69 Omega = +17.292747174786 eV  lamdba = +71.71 nm &lt;FT&gt; = +23.5705 &lt;K_x&gt; = +0.2318 &lt;K_d&gt; = -6.5095
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0638 dy = +0.0274 dz = -0.0478 |d|^2 = +0.0071 f = +0.0030
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0638 dy = -0.0274 dz = +0.0478 |d|^2 = +0.0071 f = +0.0030
 T00 ERR ...            HOMO-0   -&gt; LUMO+10   : 93.7%
 T00 ERR ...
-T00 ERR ...   S =   70 Omega = +17.298616204967 eV  lamdba = +71.68 nm &lt;FT&gt; = +23.2613 &lt;K_x&gt; = +0.9645 &lt;K_d&gt; = -6.9272
+T00 ERR ...   S =   70 Omega = +17.298616204969 eV  lamdba = +71.68 nm &lt;FT&gt; = +23.2613 &lt;K_x&gt; = +0.9645 &lt;K_d&gt; = -6.9272
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602
 T00 ERR ...
 T00 ERR ...   S =   71 Omega = +17.448991088648 eV  lamdba = +71.06 nm &lt;FT&gt; = +23.2748 &lt;K_x&gt; = +0.3041 &lt;K_d&gt; = -6.1299
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2163 dy = -0.0414 dz = +0.1116 |d|^2 = +0.0609 f = +0.0261
 T00 ERR ...
-T00 ERR ...   S =   72 Omega = +17.520647809134 eV  lamdba = +70.77 nm &lt;FT&gt; = +23.0099 &lt;K_x&gt; = +0.5430 &lt;K_d&gt; = -6.0323
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8686 dy = -0.2297 dz = +0.3618 |d|^2 = +0.9382 f = +0.4027
+T00 ERR ...   S =   72 Omega = +17.520647809133 eV  lamdba = +70.77 nm &lt;FT&gt; = +23.0099 &lt;K_x&gt; = +0.5430 &lt;K_d&gt; = -6.0323
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027
 T00 ERR ...
 T00 ERR ...   S =   73 Omega = +17.715314073744 eV  lamdba = +70.00 nm &lt;FT&gt; = +23.9460 &lt;K_x&gt; = +0.5084 &lt;K_d&gt; = -6.7390
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2562 dy = -0.2285 dz = +0.4571 |d|^2 = +0.3268 f = +0.1418
@@ -3443,27 +3443,27 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1445 dy = -0.0036 dz = +0.1074 |d|^2 = +0.0324 f = +0.0146
 T00 ERR ...
 T00 ERR ...   S =   78 Omega = +18.362325034039 eV  lamdba = +67.53 nm &lt;FT&gt; = +24.4927 &lt;K_x&gt; = +0.1908 &lt;K_d&gt; = -6.3211
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1537 dy = -0.1104 dz = +0.2310 |d|^2 = +0.0892 f = +0.0401
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1537 dy = +0.1104 dz = -0.2310 |d|^2 = +0.0892 f = +0.0401
 T00 ERR ...            HOMO-0   -&gt; LUMO+11   : 76.3%
 T00 ERR ...
 T00 ERR ...   S =   79 Omega = +18.550409183279 eV  lamdba = +66.84 nm &lt;FT&gt; = +24.2870 &lt;K_x&gt; = +0.6684 &lt;K_d&gt; = -6.4050
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0905 dz = -0.0626 |d|^2 = +0.0121 f = +0.0055
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0027 dy = +0.0905 dz = +0.0626 |d|^2 = +0.0121 f = +0.0055
 T00 ERR ...            HOMO-8   -&gt; LUMO+3    : 60.3%
 T00 ERR ...
 T00 ERR ...   S =   80 Omega = +18.569586899643 eV  lamdba = +66.78 nm &lt;FT&gt; = +24.3662 &lt;K_x&gt; = +0.3965 &lt;K_d&gt; = -6.1930
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0332 dy = +0.0930 dz = +0.0308 |d|^2 = +0.0107 f = +0.0049
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049
 T00 ERR ...            HOMO-2   -&gt; LUMO+9    : 64.6%
 T00 ERR ...
-T00 ERR ...   S =   81 Omega = +18.612252891395 eV  lamdba = +66.62 nm &lt;FT&gt; = +24.9586 &lt;K_x&gt; = +0.2384 &lt;K_d&gt; = -6.5847
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000
+T00 ERR ...   S =   81 Omega = +18.612252891394 eV  lamdba = +66.62 nm &lt;FT&gt; = +24.9586 &lt;K_x&gt; = +0.2384 &lt;K_d&gt; = -6.5847
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000
 T00 ERR ...            HOMO-1   -&gt; LUMO+11   : 95.4%
 T00 ERR ...
 T00 ERR ...   S =   82 Omega = +18.645266375804 eV  lamdba = +66.50 nm &lt;FT&gt; = +24.2065 &lt;K_x&gt; = +0.3843 &lt;K_d&gt; = -5.9456
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0233 dy = -0.1204 dz = -0.0524 |d|^2 = +0.0178 f = +0.0081
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081
 T00 ERR ...            HOMO-9   -&gt; LUMO+3    : 64.9%
 T00 ERR ...
 T00 ERR ...   S =   83 Omega = +18.951259034698 eV  lamdba = +65.43 nm &lt;FT&gt; = +24.8950 &lt;K_x&gt; = +0.3852 &lt;K_d&gt; = -6.3290
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0364 dy = -0.4663 dz = -0.2319 |d|^2 = +0.2726 f = +0.1266
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266
 T00 ERR ...
 T00 ERR ...   S =   84 Omega = +19.045930752231 eV  lamdba = +65.11 nm &lt;FT&gt; = +24.8021 &lt;K_x&gt; = +0.5401 &lt;K_d&gt; = -6.2964
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938
@@ -3473,29 +3473,29 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083
 T00 ERR ...            HOMO-7   -&gt; LUMO+5    : 65.1%
 T00 ERR ...
-T00 ERR ...   S =   86 Omega = +19.319493090348 eV  lamdba = +64.18 nm &lt;FT&gt; = +25.6091 &lt;K_x&gt; = +0.7397 &lt;K_d&gt; = -7.0293
+T00 ERR ...   S =   86 Omega = +19.319493090347 eV  lamdba = +64.18 nm &lt;FT&gt; = +25.6091 &lt;K_x&gt; = +0.7397 &lt;K_d&gt; = -7.0293
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0489 dy = +0.0392 dz = -0.0885 |d|^2 = +0.0118 f = +0.0056
 T00 ERR ...            HOMO-11  -&gt; LUMO+0    : 96.9%
 T00 ERR ...
 T00 ERR ...   S =   87 Omega = +19.374810351152 eV  lamdba = +64.00 nm &lt;FT&gt; = +25.4658 &lt;K_x&gt; = +1.0361 &lt;K_d&gt; = -7.1272
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0064 dz = +0.0041 |d|^2 = +0.0001 f = +0.0000
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0064 dz = -0.0041 |d|^2 = +0.0001 f = +0.0000
 T00 ERR ...            HOMO-10  -&gt; LUMO+0    : 95.6%
 T00 ERR ...
-T00 ERR ...   S =   88 Omega = +19.410446281933 eV  lamdba = +63.88 nm &lt;FT&gt; = +25.0195 &lt;K_x&gt; = +0.5873 &lt;K_d&gt; = -6.1964
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081
+T00 ERR ...   S =   88 Omega = +19.410446281934 eV  lamdba = +63.88 nm &lt;FT&gt; = +25.0195 &lt;K_x&gt; = +0.5873 &lt;K_d&gt; = -6.1964
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = -0.4296 dz = -0.2052 |d|^2 = +0.2272 f = +0.1081
 T00 ERR ...
 T00 ERR ...   S =   89 Omega = +19.519116513731 eV  lamdba = +63.53 nm &lt;FT&gt; = +25.1591 &lt;K_x&gt; = +0.4968 &lt;K_d&gt; = -6.1367
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0196 dy = -0.4357 dz = -0.2428 |d|^2 = +0.2491 f = +0.1191
 T00 ERR ...            HOMO-7   -&gt; LUMO+6    : 89.1%
 T00 ERR ...
-T00 ERR ...   S =   90 Omega = +19.715914892808 eV  lamdba = +62.89 nm &lt;FT&gt; = +25.7890 &lt;K_x&gt; = +0.2633 &lt;K_d&gt; = -6.3365
+T00 ERR ...   S =   90 Omega = +19.715914892807 eV  lamdba = +62.89 nm &lt;FT&gt; = +25.7890 &lt;K_x&gt; = +0.2633 &lt;K_d&gt; = -6.3365
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004
 T00 ERR ...            HOMO-5   -&gt; LUMO+9    : 88.9%
 T00 ERR ...
-T00 ERR ...   S =   91 Omega = +19.812982932673 eV  lamdba = +62.59 nm &lt;FT&gt; = +25.6717 &lt;K_x&gt; = +0.5817 &lt;K_d&gt; = -6.4404
+T00 ERR ...   S =   91 Omega = +19.812982932674 eV  lamdba = +62.59 nm &lt;FT&gt; = +25.6717 &lt;K_x&gt; = +0.5817 &lt;K_d&gt; = -6.4404
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507
 T00 ERR ...
-T00 ERR ...   S =   92 Omega = +19.937306936555 eV  lamdba = +62.19 nm &lt;FT&gt; = +25.9168 &lt;K_x&gt; = +0.1874 &lt;K_d&gt; = -6.1669
+T00 ERR ...   S =   92 Omega = +19.937306936556 eV  lamdba = +62.19 nm &lt;FT&gt; = +25.9168 &lt;K_x&gt; = +0.1874 &lt;K_d&gt; = -6.1669
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0617 dy = +0.1065 dz = -0.0042 |d|^2 = +0.0152 f = +0.0074
 T00 ERR ...            HOMO-0   -&gt; LUMO+12   : 81.9%
 T00 ERR ...
@@ -3504,35 +3504,35 @@ <h2>QMMM Calculations<a class="headerlink" href="#QMMM-Calculations" title="Perm
 T00 ERR ...            HOMO-2   -&gt; LUMO+10   : 86.0%
 T00 ERR ...
 T00 ERR ...   S =   94 Omega = +20.070715566548 eV  lamdba = +61.78 nm &lt;FT&gt; = +25.6566 &lt;K_x&gt; = +0.1807 &lt;K_d&gt; = -5.7666
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132
 T00 ERR ...
 T00 ERR ...   S =   95 Omega = +20.134450706713 eV  lamdba = +61.59 nm &lt;FT&gt; = +25.8790 &lt;K_x&gt; = +0.4517 &lt;K_d&gt; = -6.1962
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0129 dy = +0.3427 dz = +0.1842 |d|^2 = +0.1515 f = +0.0747
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0129 dy = -0.3427 dz = -0.1842 |d|^2 = +0.1515 f = +0.0747
 T00 ERR ...
 T00 ERR ...   S =   96 Omega = +20.218039740144 eV  lamdba = +61.33 nm &lt;FT&gt; = +26.0618 &lt;K_x&gt; = +0.5037 &lt;K_d&gt; = -6.3475
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1080 dy = +0.0372 dz = -0.0381 |d|^2 = +0.0145 f = +0.0072
 T00 ERR ...
-T00 ERR ...   S =   97 Omega = +20.515749852789 eV  lamdba = +60.44 nm &lt;FT&gt; = +26.8380 &lt;K_x&gt; = +0.3199 &lt;K_d&gt; = -6.6422
+T00 ERR ...   S =   97 Omega = +20.515749852788 eV  lamdba = +60.44 nm &lt;FT&gt; = +26.8380 &lt;K_x&gt; = +0.3199 &lt;K_d&gt; = -6.6422
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1120 dy = -0.1115 dz = +0.2191 |d|^2 = +0.0730 f = +0.0367
 T00 ERR ...            HOMO-1   -&gt; LUMO+13   : 95.2%
 T00 ERR ...
 T00 ERR ...   S =   98 Omega = +20.551625149066 eV  lamdba = +60.34 nm &lt;FT&gt; = +26.5521 &lt;K_x&gt; = +0.6403 &lt;K_d&gt; = -6.6408
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1019 dy = -0.2932 dz = -0.1384 |d|^2 = +0.1155 f = +0.0582
 T00 ERR ...            HOMO-1   -&gt; LUMO+12   : 53.9%
 T00 ERR ...
 T00 ERR ...   S =   99 Omega = +20.588338335085 eV  lamdba = +60.23 nm &lt;FT&gt; = +26.2491 &lt;K_x&gt; = +0.6873 &lt;K_d&gt; = -6.3481
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0060 dy = +0.6637 dz = +0.3664 |d|^2 = +0.5748 f = +0.2899
 T00 ERR ...
-T00 ERR ...   S =  100 Omega = +20.614077112945 eV  lamdba = +60.15 nm &lt;FT&gt; = +26.5955 &lt;K_x&gt; = +0.2332 &lt;K_d&gt; = -6.2146
+T00 ERR ...   S =  100 Omega = +20.614077112944 eV  lamdba = +60.15 nm &lt;FT&gt; = +26.5955 &lt;K_x&gt; = +0.2332 &lt;K_d&gt; = -6.2146
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0051 dy = -0.1405 dz = -0.1277 |d|^2 = +0.0361 f = +0.0182
 T00 ERR ...            HOMO-0   -&gt; LUMO+13   : 59.9%
 T00 ERR ...
-T00 ERR ... 2024-2-1 4:58:7 BSE calculation took 7.037758454 seconds.
-T00 ERR ... 2024-2-1 4:58:7 GWBSE calculation finished
+T00 ERR ... 2024-2-1 10:59:13 BSE calculation took 7.415812017 seconds.
+T00 ERR ... 2024-2-1 10:59:13 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 ... 2024-2-1 4:58:7 Evaluating staticregion 1
-T00 ERR ... 2024-2-1 4:58:7 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-2-1 10:59:13 Evaluating staticregion 1
+T00 ERR ... 2024-2-1 10:59:13 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Next State is: s1
 T00 ERR ... Reporting job results
 
diff --git a/xtp-tutorials/QMMM_LAMMPS.ipynb b/xtp-tutorials/QMMM_LAMMPS.ipynb
index d1f1238a2..28e8adc39 100644
--- a/xtp-tutorials/QMMM_LAMMPS.ipynb
+++ b/xtp-tutorials/QMMM_LAMMPS.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:16.182289Z",
-     "iopub.status.busy": "2024-02-01T04:56:16.181878Z",
-     "iopub.status.idle": "2024-02-01T04:56:16.309994Z",
-     "shell.execute_reply": "2024-02-01T04:56:16.309296Z"
+     "iopub.execute_input": "2024-02-01T10:57:21.971621Z",
+     "iopub.status.busy": "2024-02-01T10:57:21.971185Z",
+     "iopub.status.idle": "2024-02-01T10:57:22.098975Z",
+     "shell.execute_reply": "2024-02-01T10:57:22.098400Z"
     }
    },
    "outputs": [
@@ -60,7 +60,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -116,10 +116,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:16.314068Z",
-     "iopub.status.busy": "2024-02-01T04:56:16.313510Z",
-     "iopub.status.idle": "2024-02-01T04:56:16.424799Z",
-     "shell.execute_reply": "2024-02-01T04:56:16.424230Z"
+     "iopub.execute_input": "2024-02-01T10:57:22.102151Z",
+     "iopub.status.busy": "2024-02-01T10:57:22.101944Z",
+     "iopub.status.idle": "2024-02-01T10:57:22.212789Z",
+     "shell.execute_reply": "2024-02-01T10:57:22.212175Z"
     }
    },
    "outputs": [],
@@ -140,10 +140,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:16.427734Z",
-     "iopub.status.busy": "2024-02-01T04:56:16.427276Z",
-     "iopub.status.idle": "2024-02-01T04:56:19.065228Z",
-     "shell.execute_reply": "2024-02-01T04:56:19.064442Z"
+     "iopub.execute_input": "2024-02-01T10:57:22.215945Z",
+     "iopub.status.busy": "2024-02-01T10:57:22.215545Z",
+     "iopub.status.idle": "2024-02-01T10:57:24.819468Z",
+     "shell.execute_reply": "2024-02-01T10:57:24.818794Z"
     }
    },
    "outputs": [],
@@ -172,10 +172,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:19.068825Z",
-     "iopub.status.busy": "2024-02-01T04:56:19.068412Z",
-     "iopub.status.idle": "2024-02-01T04:56:20.304310Z",
-     "shell.execute_reply": "2024-02-01T04:56:20.303695Z"
+     "iopub.execute_input": "2024-02-01T10:57:24.822756Z",
+     "iopub.status.busy": "2024-02-01T10:57:24.822542Z",
+     "iopub.status.idle": "2024-02-01T10:57:26.074175Z",
+     "shell.execute_reply": "2024-02-01T10:57:26.073454Z"
     }
    },
    "outputs": [
@@ -189,7 +189,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -232,10 +232,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:20.307293Z",
-     "iopub.status.busy": "2024-02-01T04:56:20.306941Z",
-     "iopub.status.idle": "2024-02-01T04:56:20.433767Z",
-     "shell.execute_reply": "2024-02-01T04:56:20.433121Z"
+     "iopub.execute_input": "2024-02-01T10:57:26.077437Z",
+     "iopub.status.busy": "2024-02-01T10:57:26.077218Z",
+     "iopub.status.idle": "2024-02-01T10:57:26.204400Z",
+     "shell.execute_reply": "2024-02-01T10:57:26.203851Z"
     }
    },
    "outputs": [
@@ -264,10 +264,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:20.436504Z",
-     "iopub.status.busy": "2024-02-01T04:56:20.436134Z",
-     "iopub.status.idle": "2024-02-01T04:56:22.573538Z",
-     "shell.execute_reply": "2024-02-01T04:56:22.572918Z"
+     "iopub.execute_input": "2024-02-01T10:57:26.207379Z",
+     "iopub.status.busy": "2024-02-01T10:57:26.206945Z",
+     "iopub.status.idle": "2024-02-01T10:57:28.355607Z",
+     "shell.execute_reply": "2024-02-01T10:57:28.355049Z"
     }
    },
    "outputs": [
@@ -281,7 +281,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -320,10 +320,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:22.576385Z",
-     "iopub.status.busy": "2024-02-01T04:56:22.575997Z",
-     "iopub.status.idle": "2024-02-01T04:56:24.240318Z",
-     "shell.execute_reply": "2024-02-01T04:56:24.239764Z"
+     "iopub.execute_input": "2024-02-01T10:57:28.358550Z",
+     "iopub.status.busy": "2024-02-01T10:57:28.358317Z",
+     "iopub.status.idle": "2024-02-01T10:57:30.050163Z",
+     "shell.execute_reply": "2024-02-01T10:57:30.049449Z"
     }
    },
    "outputs": [
@@ -337,7 +337,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -372,10 +372,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:24.243708Z",
-     "iopub.status.busy": "2024-02-01T04:56:24.243332Z",
-     "iopub.status.idle": "2024-02-01T04:56:25.218303Z",
-     "shell.execute_reply": "2024-02-01T04:56:25.217649Z"
+     "iopub.execute_input": "2024-02-01T10:57:30.053796Z",
+     "iopub.status.busy": "2024-02-01T10:57:30.053298Z",
+     "iopub.status.idle": "2024-02-01T10:57:31.042384Z",
+     "shell.execute_reply": "2024-02-01T10:57:31.041731Z"
     }
    },
    "outputs": [
@@ -389,7 +389,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -449,10 +449,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:25.221543Z",
-     "iopub.status.busy": "2024-02-01T04:56:25.221331Z",
-     "iopub.status.idle": "2024-02-01T04:56:25.785991Z",
-     "shell.execute_reply": "2024-02-01T04:56:25.785295Z"
+     "iopub.execute_input": "2024-02-01T10:57:31.045823Z",
+     "iopub.status.busy": "2024-02-01T10:57:31.045609Z",
+     "iopub.status.idle": "2024-02-01T10:57:31.612432Z",
+     "shell.execute_reply": "2024-02-01T10:57:31.611701Z"
     }
    },
    "outputs": [],
@@ -476,10 +476,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:25.789311Z",
-     "iopub.status.busy": "2024-02-01T04:56:25.788846Z",
-     "iopub.status.idle": "2024-02-01T04:56:29.605032Z",
-     "shell.execute_reply": "2024-02-01T04:56:29.604503Z"
+     "iopub.execute_input": "2024-02-01T10:57:31.615411Z",
+     "iopub.status.busy": "2024-02-01T10:57:31.615200Z",
+     "iopub.status.idle": "2024-02-01T10:57:35.510602Z",
+     "shell.execute_reply": "2024-02-01T10:57:35.509892Z"
     }
    },
    "outputs": [
@@ -493,7 +493,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -516,18 +516,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.004971088488\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0007676658977\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.005738754386\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -535,18 +535,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003915405303\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.006268779815\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01018418512\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -554,18 +554,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.005431444746\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.004771992159\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01020343691\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:26 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -573,18 +573,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003424359186\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0005740411819\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.003998400368\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:27 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -599,7 +599,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -641,10 +641,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:29.607949Z",
-     "iopub.status.busy": "2024-02-01T04:56:29.607485Z",
-     "iopub.status.idle": "2024-02-01T04:56:30.934193Z",
-     "shell.execute_reply": "2024-02-01T04:56:30.933579Z"
+     "iopub.execute_input": "2024-02-01T10:57:35.513628Z",
+     "iopub.status.busy": "2024-02-01T10:57:35.513416Z",
+     "iopub.status.idle": "2024-02-01T10:57:36.837449Z",
+     "shell.execute_reply": "2024-02-01T10:57:36.836759Z"
     }
    },
    "outputs": [
@@ -658,7 +658,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_run, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -696,10 +696,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:30.937048Z",
-     "iopub.status.busy": "2024-02-01T04:56:30.936839Z",
-     "iopub.status.idle": "2024-02-01T04:56:31.047968Z",
-     "shell.execute_reply": "2024-02-01T04:56:31.047419Z"
+     "iopub.execute_input": "2024-02-01T10:57:36.840925Z",
+     "iopub.status.busy": "2024-02-01T10:57:36.840550Z",
+     "iopub.status.idle": "2024-02-01T10:57:36.952499Z",
+     "shell.execute_reply": "2024-02-01T10:57:36.951798Z"
     }
    },
    "outputs": [
@@ -733,10 +733,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:31.050714Z",
-     "iopub.status.busy": "2024-02-01T04:56:31.050362Z",
-     "iopub.status.idle": "2024-02-01T04:56:31.160397Z",
-     "shell.execute_reply": "2024-02-01T04:56:31.159809Z"
+     "iopub.execute_input": "2024-02-01T10:57:36.956007Z",
+     "iopub.status.busy": "2024-02-01T10:57:36.955538Z",
+     "iopub.status.idle": "2024-02-01T10:57:37.066931Z",
+     "shell.execute_reply": "2024-02-01T10:57:37.066213Z"
     }
    },
    "outputs": [
@@ -786,10 +786,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:31.163487Z",
-     "iopub.status.busy": "2024-02-01T04:56:31.163121Z",
-     "iopub.status.idle": "2024-02-01T04:56:32.366730Z",
-     "shell.execute_reply": "2024-02-01T04:56:32.366037Z"
+     "iopub.execute_input": "2024-02-01T10:57:37.070877Z",
+     "iopub.status.busy": "2024-02-01T10:57:37.070467Z",
+     "iopub.status.idle": "2024-02-01T10:57:38.280922Z",
+     "shell.execute_reply": "2024-02-01T10:57:38.280240Z"
     }
    },
    "outputs": [
@@ -803,7 +803,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -848,10 +848,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:32.369896Z",
-     "iopub.status.busy": "2024-02-01T04:56:32.369704Z",
-     "iopub.status.idle": "2024-02-01T04:56:55.702191Z",
-     "shell.execute_reply": "2024-02-01T04:56:55.701641Z"
+     "iopub.execute_input": "2024-02-01T10:57:38.284237Z",
+     "iopub.status.busy": "2024-02-01T10:57:38.284025Z",
+     "iopub.status.idle": "2024-02-01T10:58:01.660147Z",
+     "shell.execute_reply": "2024-02-01T10:58:01.659563Z"
     }
    },
    "outputs": [
@@ -865,7 +865,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -885,15 +885,15 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:56:33 Evaluating site 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:39 Evaluating site 0\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 4 threads ===== \r\n",
-      "T00 ERR ... 2024-2-1 4:56:41 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:56:41 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2024-2-1 4:56:44 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -9.4369e-16\r\n",
+      "T00 ERR ... 2024-2-1 10:57:47 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:57:47 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2024-2-1 10:57:50 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: -9.29812e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00257031\r\n",
       "T00 ERR ...  RRMSE of fit: 0.23994\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -901,21 +901,21 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n",
-      "T00 ERR ... 2024-2-1 4:56:44 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2024-2-1 10:57:50 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2024-2-1 4:56:44 Evaluating site 1\r\n",
+      "T00 ERR ... 2024-2-1 10:57:50 Evaluating site 1\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running ESPFIT\r\n",
       "T00 ERR ... ===== Running on 4 threads ===== \r\n",
-      "T00 ERR ... 2024-2-1 4:56:52 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:56:52 Calculating ESP at CHELPG grid points\r\n",
-      "T00 ERR ... 2024-2-1 4:56:55 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: 7.42462e-16\r\n",
+      "T00 ERR ... 2024-2-1 10:57:58 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:57:58 Calculating ESP at CHELPG grid points\r\n",
+      "T00 ERR ... 2024-2-1 10:58:1 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 6.45317e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00254811\r\n",
       "T00 ERR ...  RRMSE of fit: 0.238125\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -923,7 +923,7 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n",
-      "T00 ERR ... 2024-2-1 4:56:55 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:1 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -974,10 +974,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:55.705396Z",
-     "iopub.status.busy": "2024-02-01T04:56:55.704929Z",
-     "iopub.status.idle": "2024-02-01T04:56:58.004261Z",
-     "shell.execute_reply": "2024-02-01T04:56:58.003586Z"
+     "iopub.execute_input": "2024-02-01T10:58:01.663892Z",
+     "iopub.status.busy": "2024-02-01T10:58:01.663469Z",
+     "iopub.status.idle": "2024-02-01T10:58:03.964576Z",
+     "shell.execute_reply": "2024-02-01T10:58:03.963895Z"
     }
    },
    "outputs": [
@@ -991,7 +991,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1027,10 +1027,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:58.007869Z",
-     "iopub.status.busy": "2024-02-01T04:56:58.007568Z",
-     "iopub.status.idle": "2024-02-01T04:56:58.439335Z",
-     "shell.execute_reply": "2024-02-01T04:56:58.438726Z"
+     "iopub.execute_input": "2024-02-01T10:58:03.967922Z",
+     "iopub.status.busy": "2024-02-01T10:58:03.967526Z",
+     "iopub.status.idle": "2024-02-01T10:58:04.394283Z",
+     "shell.execute_reply": "2024-02-01T10:58:04.393551Z"
     }
    },
    "outputs": [],
@@ -1051,10 +1051,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:56:58.442212Z",
-     "iopub.status.busy": "2024-02-01T04:56:58.442008Z",
-     "iopub.status.idle": "2024-02-01T04:57:34.994565Z",
-     "shell.execute_reply": "2024-02-01T04:57:34.993999Z"
+     "iopub.execute_input": "2024-02-01T10:58:04.397499Z",
+     "iopub.status.busy": "2024-02-01T10:58:04.397285Z",
+     "iopub.status.idle": "2024-02-01T10:58:41.152331Z",
+     "shell.execute_reply": "2024-02-01T10:58:41.151646Z"
     }
    },
    "outputs": [
@@ -1068,7 +1068,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1088,14 +1088,14 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-2-1 4:57:6 Evaluating pair 0 [0:1] out of 90067\r\n",
+      "T00 ERR ... 2024-2-1 10:58:12 Evaluating pair 0 [0:1] out of 90067\r\n",
       "T00 ERR ... Running DFT\r\n",
       "T00 ERR ... Calculating electronic couplings\r\n",
       "T00 ERR ... Levels:Basis A[2:57] B[2:57]\r\n",
       "T00 ERR ... Done with electronic couplings\r\n",
       "T00 ERR ... Running GWBSE\r\n",
       "T00 ERR ... Running BSECoupling\r\n",
-      "T00 ERR ... 2024-2-1 4:57:26 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:32 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -1124,10 +1124,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:57:34.997828Z",
-     "iopub.status.busy": "2024-02-01T04:57:34.997439Z",
-     "iopub.status.idle": "2024-02-01T04:57:38.085772Z",
-     "shell.execute_reply": "2024-02-01T04:57:38.085223Z"
+     "iopub.execute_input": "2024-02-01T10:58:41.155476Z",
+     "iopub.status.busy": "2024-02-01T10:58:41.155148Z",
+     "iopub.status.idle": "2024-02-01T10:58:44.281005Z",
+     "shell.execute_reply": "2024-02-01T10:58:44.280450Z"
     }
    },
    "outputs": [
@@ -1141,7 +1141,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1179,10 +1179,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:57:38.088460Z",
-     "iopub.status.busy": "2024-02-01T04:57:38.088252Z",
-     "iopub.status.idle": "2024-02-01T04:57:38.199540Z",
-     "shell.execute_reply": "2024-02-01T04:57:38.198873Z"
+     "iopub.execute_input": "2024-02-01T10:58:44.283967Z",
+     "iopub.status.busy": "2024-02-01T10:58:44.283757Z",
+     "iopub.status.idle": "2024-02-01T10:58:44.394793Z",
+     "shell.execute_reply": "2024-02-01T10:58:44.394129Z"
     }
    },
    "outputs": [
@@ -1252,10 +1252,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:57:38.202383Z",
-     "iopub.status.busy": "2024-02-01T04:57:38.202175Z",
-     "iopub.status.idle": "2024-02-01T04:57:38.313077Z",
-     "shell.execute_reply": "2024-02-01T04:57:38.312431Z"
+     "iopub.execute_input": "2024-02-01T10:58:44.397896Z",
+     "iopub.status.busy": "2024-02-01T10:58:44.397459Z",
+     "iopub.status.idle": "2024-02-01T10:58:44.508269Z",
+     "shell.execute_reply": "2024-02-01T10:58:44.507652Z"
     }
    },
    "outputs": [
@@ -1307,10 +1307,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:57:38.315805Z",
-     "iopub.status.busy": "2024-02-01T04:57:38.315592Z",
-     "iopub.status.idle": "2024-02-01T04:58:07.278366Z",
-     "shell.execute_reply": "2024-02-01T04:58:07.277678Z"
+     "iopub.execute_input": "2024-02-01T10:58:44.511090Z",
+     "iopub.status.busy": "2024-02-01T10:58:44.510719Z",
+     "iopub.status.idle": "2024-02-01T10:59:14.234305Z",
+     "shell.execute_reply": "2024-02-01T10:59:14.233623Z"
     }
    },
    "outputs": [
@@ -1324,7 +1324,7 @@
       "\r\n",
       "please submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024-dev gitid: 767819a (compiled Feb  1 2024, 04:52:32)\r\n",
+      "xtp_parallel, version 2024-dev gitid: 2100343 (compiled Feb  1 2024, 10:53:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1349,14 +1349,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Using 4 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Using 4 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -1367,12 +1367,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Smallest value of AOOverlap matrix is 0.00446806\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Smallest value of AOOverlap matrix is 0.00446806\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -1382,91 +1382,91 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:57:39 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:57:40 Calculating atom density for S\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:58:45 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:58:46 Calculating atom density for S\r\n",
+      "T00 ERR ... 2024-2-1 10:58:47 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Total Energy -550.081600252\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 DIIs error 0.200026975238\r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:41 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.145805792\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.125909450063\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.0642055404958\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.17882103\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.0831559035579\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.0330152381962\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.244109338\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.0176318536782\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.0652883080878\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.244947894\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.014988914191\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.000838555586029\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.247082976\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.0030925274776\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot -0.00213508168417\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Total Energy -550.246906584\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 DIIs error 0.00444659224073\r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Delta Etot 0.000176391449259\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:42 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247215354\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 0.000901969581745\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -0.000308769824073\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224135\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 1.6635941186e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -8.78082721556e-06\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 7.44816653508e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -2.1407231543e-09\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 4.09973587595e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -3.85171006201e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 12 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 DIIs error 3.57983847866e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Delta Etot -1.75873537955e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:43 Iteration 13 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 DIIs error 3.53011643395e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Delta Etot -7.95807864051e-13\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Iteration 14 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 DIIs error 1.91539329022e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Delta Etot -6.8212102633e-13\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Total Energy has converged to -6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539329e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Final Single Point Energy -550.247224138 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Final Local Exc contribution -36.7123112404 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Final Non Local Ex contribution -11.544596585 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.081600252\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.200026975238\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.145805792\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.125909450063\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.0642055404942\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.17882103\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.0831559035579\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.0330152381991\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.244109338\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.0176318536782\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.0652883080879\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Total Energy -550.244947894\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 DIIs error 0.014988914191\r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Delta Etot -0.000838555584664\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:48 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247082976\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 0.00309252747684\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot -0.00213508168258\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.246906584\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 0.00444659224031\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot 0.000176391449145\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247215354\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 0.00090196958028\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot -0.00030876982737\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247224135\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 1.66359411992e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot -8.78082562394e-06\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 DIIs error 7.44816655141e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Delta Etot -2.13924522541e-09\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:49 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DIIs error 4.09973588173e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Delta Etot -3.84943632525e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Iteration 12 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DIIs error 3.57983846795e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Delta Etot -1.76669345819e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Iteration 13 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DIIs error 3.53011652025e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Delta Etot -6.8212102633e-13\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Iteration 14 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DIIs error 1.91539333764e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Delta Etot -2.95585778076e-12\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Total Energy has converged to -2.95585778e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539334e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Final Single Point Energy -550.247224138 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Final Local Exc contribution -36.7123112404 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Final Non Local Ex contribution -11.544596585 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9735977642\r\n",
@@ -1526,17 +1526,17 @@
       "T00 ERR ...     54      0   +1.6255476375\r\n",
       "T00 ERR ...     55      0   +1.8645718795\r\n",
       "T00 ERR ...     56      0   +1.9753651815\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.198030594211\r\n",
-      "\t\t dy=0.0453257610922\r\n",
+      "\t\t dy=0.0453257610923\r\n",
       "\t\t dz=-0.0833289023722\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 DFT calculation took 5.175790466 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DFT calculation took 5.337022228 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -1551,9 +1551,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Using 4 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Using 4 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -1563,20 +1563,20 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:57:44 Scissor shifting DFT energies by: 0 Hrt\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Increase the grid search interval\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:58:50 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166439 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140\r\n",
@@ -1636,8 +1636,8 @@
       "T00 ERR ...   Level =   54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879\r\n",
       "T00 ERR ...   Level =   55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406\r\n",
       "T00 ERR ...   Level =   56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -100.514041 DQP = -100.514070 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.514945 DQP = -10.515280 \r\n",
@@ -1696,40 +1696,40 @@
       "T00 ERR ...   Level =   54 PQP = +1.887856 DQP = +1.948671 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.140569 DQP = +2.151560 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.202959 DQP = +2.219519 \r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 GW calculation took 1.22927203 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:57:45    0          200 \t 7.58e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:46    1          310 \t 1.05e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:47    2          420 \t 7.07e-04 \t 47.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48- Davidson ran for 3.093979822secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:58:51 GW calculation took 1.242648749 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52    0          200 \t 7.58e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:52    1          310 \t 1.05e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:53    2          420 \t 7.07e-04 \t 47.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55- Davidson ran for 3.143757509secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +3.800521430792 eV  lamdba = +326.27 nm <FT> = +12.4571 <K_d> = -8.6566\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 94.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +4.694966966171 eV  lamdba = +264.11 nm <FT> = +12.1025 <K_d> = -7.4075\r\n",
+      "T00 ERR ...   T =    2 Omega = +4.694966966170 eV  lamdba = +264.11 nm <FT> = +12.1025 <K_d> = -7.4075\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +6.074096141469 eV  lamdba = +204.15 nm <FT> = +14.0290 <K_d> = -7.9549\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 85.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +6.651175902909 eV  lamdba = +186.43 nm <FT> = +14.1721 <K_d> = -7.5209\r\n",
+      "T00 ERR ...   T =    4 Omega = +6.651175902908 eV  lamdba = +186.43 nm <FT> = +14.1721 <K_d> = -7.5209\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +7.119113565350 eV  lamdba = +174.18 nm <FT> = +13.8290 <K_d> = -6.7099\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 96.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +7.253659280793 eV  lamdba = +170.95 nm <FT> = +14.1595 <K_d> = -6.9059\r\n",
+      "T00 ERR ...   T =    6 Omega = +7.253659280794 eV  lamdba = +170.95 nm <FT> = +14.1595 <K_d> = -6.9059\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 96.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +7.692529905131 eV  lamdba = +161.20 nm <FT> = +14.5810 <K_d> = -6.8884\r\n",
@@ -1738,19 +1738,19 @@
       "T00 ERR ...   T =    8 Omega = +8.360415744466 eV  lamdba = +148.32 nm <FT> = +14.8864 <K_d> = -6.5260\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 66.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +8.709150954951 eV  lamdba = +142.38 nm <FT> = +15.7033 <K_d> = -6.9942\r\n",
+      "T00 ERR ...   T =    9 Omega = +8.709150954950 eV  lamdba = +142.38 nm <FT> = +15.7033 <K_d> = -6.9942\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 89.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +8.808130418323 eV  lamdba = +140.78 nm <FT> = +15.2710 <K_d> = -6.4628\r\n",
+      "T00 ERR ...   T =   10 Omega = +8.808130418322 eV  lamdba = +140.78 nm <FT> = +15.2710 <K_d> = -6.4628\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 59.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   11 Omega = +8.861820701810 eV  lamdba = +139.93 nm <FT> = +15.7347 <K_d> = -6.8729\r\n",
+      "T00 ERR ...   T =   11 Omega = +8.861820701811 eV  lamdba = +139.93 nm <FT> = +15.7347 <K_d> = -6.8729\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 81.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   12 Omega = +8.931777080493 eV  lamdba = +138.83 nm <FT> = +16.9653 <K_d> = -8.0335\r\n",
+      "T00 ERR ...   T =   12 Omega = +8.931777080494 eV  lamdba = +138.83 nm <FT> = +16.9653 <K_d> = -8.0335\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 96.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   13 Omega = +9.155621715267 eV  lamdba = +135.44 nm <FT> = +15.0620 <K_d> = -5.9063\r\n",
+      "T00 ERR ...   T =   13 Omega = +9.155621715266 eV  lamdba = +135.44 nm <FT> = +15.0620 <K_d> = -5.9063\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 81.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   14 Omega = +9.268229054691 eV  lamdba = +133.79 nm <FT> = +16.2244 <K_d> = -6.9562\r\n",
@@ -1772,10 +1772,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   20 Omega = +10.842252110402 eV  lamdba = +114.37 nm <FT> = +17.5322 <K_d> = -6.6899\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   21 Omega = +10.842871536275 eV  lamdba = +114.36 nm <FT> = +16.8598 <K_d> = -6.0169\r\n",
+      "T00 ERR ...   T =   21 Omega = +10.842871536274 eV  lamdba = +114.36 nm <FT> = +16.8598 <K_d> = -6.0169\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 77.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   22 Omega = +10.871821171512 eV  lamdba = +114.06 nm <FT> = +18.8968 <K_d> = -8.0250\r\n",
+      "T00 ERR ...   T =   22 Omega = +10.871821171513 eV  lamdba = +114.06 nm <FT> = +18.8968 <K_d> = -8.0250\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+4    : 54.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   23 Omega = +10.941563572002 eV  lamdba = +113.33 nm <FT> = +17.8090 <K_d> = -6.8674\r\n",
@@ -1794,7 +1794,7 @@
       "T00 ERR ...   T =   28 Omega = +11.466213322394 eV  lamdba = +108.14 nm <FT> = +18.8876 <K_d> = -7.4213\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 57.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   29 Omega = +11.658865574139 eV  lamdba = +106.36 nm <FT> = +20.0757 <K_d> = -8.4168\r\n",
+      "T00 ERR ...   T =   29 Omega = +11.658865574140 eV  lamdba = +106.36 nm <FT> = +20.0757 <K_d> = -8.4168\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   30 Omega = +11.691983352295 eV  lamdba = +106.06 nm <FT> = +18.9088 <K_d> = -7.2168\r\n",
       "T00 ERR ...    \r\n",
@@ -1808,23 +1808,23 @@
       "T00 ERR ...   T =   34 Omega = +12.197608808938 eV  lamdba = +101.66 nm <FT> = +19.0738 <K_d> = -6.8762\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 71.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   35 Omega = +12.203319981637 eV  lamdba = +101.61 nm <FT> = +19.7412 <K_d> = -7.5378\r\n",
+      "T00 ERR ...   T =   35 Omega = +12.203319981638 eV  lamdba = +101.61 nm <FT> = +19.7412 <K_d> = -7.5378\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   36 Omega = +12.569565764215 eV  lamdba = +98.65 nm <FT> = +19.4324 <K_d> = -6.8629\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 68.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   37 Omega = +12.665145910552 eV  lamdba = +97.91 nm <FT> = +19.4992 <K_d> = -6.8341\r\n",
+      "T00 ERR ...   T =   37 Omega = +12.665145910553 eV  lamdba = +97.91 nm <FT> = +19.4992 <K_d> = -6.8341\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 71.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   38 Omega = +12.755890120138 eV  lamdba = +97.21 nm <FT> = +20.3321 <K_d> = -7.5762\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   39 Omega = +13.039484787730 eV  lamdba = +95.10 nm <FT> = +19.6598 <K_d> = -6.6203\r\n",
+      "T00 ERR ...   T =   39 Omega = +13.039484787731 eV  lamdba = +95.10 nm <FT> = +19.6598 <K_d> = -6.6203\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 92.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   40 Omega = +13.102947112629 eV  lamdba = +94.64 nm <FT> = +19.2979 <K_d> = -6.1950\r\n",
+      "T00 ERR ...   T =   40 Omega = +13.102947112630 eV  lamdba = +94.64 nm <FT> = +19.2979 <K_d> = -6.1950\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 52.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   41 Omega = +13.193096834034 eV  lamdba = +93.99 nm <FT> = +20.5828 <K_d> = -7.3897\r\n",
+      "T00 ERR ...   T =   41 Omega = +13.193096834035 eV  lamdba = +93.99 nm <FT> = +20.5828 <K_d> = -7.3897\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 60.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   42 Omega = +13.416005950061 eV  lamdba = +92.43 nm <FT> = +19.6982 <K_d> = -6.2822\r\n",
@@ -1833,13 +1833,13 @@
       "T00 ERR ...   T =   43 Omega = +13.496670493638 eV  lamdba = +91.87 nm <FT> = +19.4551 <K_d> = -5.9585\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 78.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   44 Omega = +13.585237418376 eV  lamdba = +91.28 nm <FT> = +19.5368 <K_d> = -5.9516\r\n",
+      "T00 ERR ...   T =   44 Omega = +13.585237418377 eV  lamdba = +91.28 nm <FT> = +19.5368 <K_d> = -5.9516\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 50.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   45 Omega = +13.746273585827 eV  lamdba = +90.21 nm <FT> = +20.6014 <K_d> = -6.8551\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 57.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   46 Omega = +14.031498383431 eV  lamdba = +88.37 nm <FT> = +20.7774 <K_d> = -6.7459\r\n",
+      "T00 ERR ...   T =   46 Omega = +14.031498383430 eV  lamdba = +88.37 nm <FT> = +20.7774 <K_d> = -6.7459\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 88.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   47 Omega = +14.073826273695 eV  lamdba = +88.11 nm <FT> = +20.4159 <K_d> = -6.3421\r\n",
@@ -1848,20 +1848,20 @@
       "T00 ERR ...   T =   48 Omega = +14.133680723328 eV  lamdba = +87.73 nm <FT> = +21.0086 <K_d> = -6.8749\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 89.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   49 Omega = +14.229822331260 eV  lamdba = +87.14 nm <FT> = +20.8462 <K_d> = -6.6164\r\n",
+      "T00 ERR ...   T =   49 Omega = +14.229822331261 eV  lamdba = +87.14 nm <FT> = +20.8462 <K_d> = -6.6164\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   50 Omega = +14.352398675231 eV  lamdba = +86.40 nm <FT> = +20.1582 <K_d> = -5.8058\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   51 Omega = +14.626321544760 eV  lamdba = +84.78 nm <FT> = +20.3931 <K_d> = -5.7668\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 87.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   52 Omega = +14.732968968493 eV  lamdba = +84.16 nm <FT> = +20.5914 <K_d> = -5.8585\r\n",
+      "T00 ERR ...   T =   52 Omega = +14.732968968494 eV  lamdba = +84.16 nm <FT> = +20.5914 <K_d> = -5.8585\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   53 Omega = +14.750761346687 eV  lamdba = +84.06 nm <FT> = +20.7041 <K_d> = -5.9533\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.797809421462 eV  lamdba = +83.80 nm <FT> = +21.2423 <K_d> = -6.4445\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +14.977989879893 eV  lamdba = +82.79 nm <FT> = +21.3991 <K_d> = -6.4211\r\n",
+      "T00 ERR ...   T =   55 Omega = +14.977989879891 eV  lamdba = +82.79 nm <FT> = +21.3991 <K_d> = -6.4211\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 91.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   56 Omega = +15.033548768185 eV  lamdba = +82.48 nm <FT> = +21.7466 <K_d> = -6.7131\r\n",
@@ -1869,10 +1869,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   57 Omega = +15.218372685490 eV  lamdba = +81.48 nm <FT> = +21.1969 <K_d> = -5.9785\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   58 Omega = +15.285725753537 eV  lamdba = +81.12 nm <FT> = +21.4282 <K_d> = -6.1425\r\n",
+      "T00 ERR ...   T =   58 Omega = +15.285725753536 eV  lamdba = +81.12 nm <FT> = +21.4282 <K_d> = -6.1425\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 62.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   59 Omega = +15.501427404867 eV  lamdba = +79.99 nm <FT> = +22.1254 <K_d> = -6.6240\r\n",
+      "T00 ERR ...   T =   59 Omega = +15.501427404868 eV  lamdba = +79.99 nm <FT> = +22.1254 <K_d> = -6.6240\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 64.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   60 Omega = +15.528998248808 eV  lamdba = +79.85 nm <FT> = +21.1314 <K_d> = -5.6024\r\n",
@@ -1881,13 +1881,13 @@
       "T00 ERR ...   T =   61 Omega = +15.663952593306 eV  lamdba = +79.16 nm <FT> = +21.7980 <K_d> = -6.1341\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 62.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   62 Omega = +15.742997432177 eV  lamdba = +78.77 nm <FT> = +21.7923 <K_d> = -6.0493\r\n",
+      "T00 ERR ...   T =   62 Omega = +15.742997432178 eV  lamdba = +78.77 nm <FT> = +21.7923 <K_d> = -6.0493\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 54.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   63 Omega = +15.764371834033 eV  lamdba = +78.66 nm <FT> = +21.8317 <K_d> = -6.0673\r\n",
+      "T00 ERR ...   T =   63 Omega = +15.764371834034 eV  lamdba = +78.66 nm <FT> = +21.8317 <K_d> = -6.0673\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 59.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   64 Omega = +15.895014330042 eV  lamdba = +78.01 nm <FT> = +22.8397 <K_d> = -6.9447\r\n",
+      "T00 ERR ...   T =   64 Omega = +15.895014330044 eV  lamdba = +78.01 nm <FT> = +22.8397 <K_d> = -6.9447\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 88.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   65 Omega = +15.969211519634 eV  lamdba = +77.65 nm <FT> = +22.6676 <K_d> = -6.6984\r\n",
@@ -1896,72 +1896,72 @@
       "T00 ERR ...   T =   66 Omega = +16.213130126458 eV  lamdba = +76.48 nm <FT> = +22.9353 <K_d> = -6.7222\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 88.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   67 Omega = +16.343398782912 eV  lamdba = +75.87 nm <FT> = +22.5044 <K_d> = -6.1610\r\n",
+      "T00 ERR ...   T =   67 Omega = +16.343398782913 eV  lamdba = +75.87 nm <FT> = +22.5044 <K_d> = -6.1610\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 63.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   68 Omega = +16.371486940923 eV  lamdba = +75.74 nm <FT> = +23.0796 <K_d> = -6.7081\r\n",
+      "T00 ERR ...   T =   68 Omega = +16.371486940924 eV  lamdba = +75.74 nm <FT> = +23.0796 <K_d> = -6.7081\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+1    : 80.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   69 Omega = +16.587978914074 eV  lamdba = +74.75 nm <FT> = +22.1840 <K_d> = -5.5961\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 63.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   70 Omega = +16.608064052574 eV  lamdba = +74.66 nm <FT> = +24.1053 <K_d> = -7.4973\r\n",
+      "T00 ERR ...   T =   70 Omega = +16.608064052576 eV  lamdba = +74.66 nm <FT> = +24.1053 <K_d> = -7.4973\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 79.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   71 Omega = +16.624358781249 eV  lamdba = +74.59 nm <FT> = +23.1231 <K_d> = -6.4988\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 87.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   72 Omega = +17.063848558633 eV  lamdba = +72.67 nm <FT> = +24.0548 <K_d> = -6.9910\r\n",
+      "T00 ERR ...   T =   72 Omega = +17.063848558635 eV  lamdba = +72.67 nm <FT> = +24.0548 <K_d> = -6.9910\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 54.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   73 Omega = +17.081968649524 eV  lamdba = +72.59 nm <FT> = +23.6659 <K_d> = -6.5839\r\n",
+      "T00 ERR ...   T =   73 Omega = +17.081968649526 eV  lamdba = +72.59 nm <FT> = +23.6659 <K_d> = -6.5839\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 94.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   74 Omega = +17.140387510644 eV  lamdba = +72.34 nm <FT> = +23.6413 <K_d> = -6.5010\r\n",
+      "T00 ERR ...   T =   74 Omega = +17.140387510645 eV  lamdba = +72.34 nm <FT> = +23.6413 <K_d> = -6.5010\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+4    : 50.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   75 Omega = +17.248940274870 eV  lamdba = +71.89 nm <FT> = +22.7316 <K_d> = -5.4827\r\n",
+      "T00 ERR ...   T =   75 Omega = +17.248940274869 eV  lamdba = +71.89 nm <FT> = +22.7316 <K_d> = -5.4827\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+3    : 66.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   76 Omega = +17.360232716291 eV  lamdba = +71.43 nm <FT> = +24.3859 <K_d> = -7.0256\r\n",
+      "T00 ERR ...   T =   76 Omega = +17.360232716293 eV  lamdba = +71.43 nm <FT> = +24.3859 <K_d> = -7.0256\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 65.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   77 Omega = +17.398769255094 eV  lamdba = +71.27 nm <FT> = +24.0911 <K_d> = -6.6924\r\n",
+      "T00 ERR ...   T =   77 Omega = +17.398769255096 eV  lamdba = +71.27 nm <FT> = +24.0911 <K_d> = -6.6924\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+8    : 64.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   78 Omega = +17.619100759616 eV  lamdba = +70.38 nm <FT> = +24.6677 <K_d> = -7.0486\r\n",
+      "T00 ERR ...   T =   78 Omega = +17.619100759617 eV  lamdba = +70.38 nm <FT> = +24.6677 <K_d> = -7.0486\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   79 Omega = +17.784924527356 eV  lamdba = +69.72 nm <FT> = +24.5688 <K_d> = -6.7839\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   80 Omega = +18.038841468613 eV  lamdba = +68.74 nm <FT> = +24.3755 <K_d> = -6.3366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   81 Omega = +18.110269417835 eV  lamdba = +68.47 nm <FT> = +24.3473 <K_d> = -6.2370\r\n",
+      "T00 ERR ...   T =   81 Omega = +18.110269417837 eV  lamdba = +68.47 nm <FT> = +24.3473 <K_d> = -6.2370\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 66.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   82 Omega = +18.191148135731 eV  lamdba = +68.17 nm <FT> = +25.1044 <K_d> = -6.9133\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 50.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   83 Omega = +18.198838472262 eV  lamdba = +68.14 nm <FT> = +24.4910 <K_d> = -6.2922\r\n",
+      "T00 ERR ...   T =   83 Omega = +18.198838472261 eV  lamdba = +68.14 nm <FT> = +24.4910 <K_d> = -6.2922\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   84 Omega = +18.201043123708 eV  lamdba = +68.13 nm <FT> = +24.4013 <K_d> = -6.2002\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   85 Omega = +18.406707434041 eV  lamdba = +67.37 nm <FT> = +25.1709 <K_d> = -6.7642\r\n",
+      "T00 ERR ...   T =   85 Omega = +18.406707434042 eV  lamdba = +67.37 nm <FT> = +25.1709 <K_d> = -6.7642\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   86 Omega = +18.445772781099 eV  lamdba = +67.22 nm <FT> = +25.0497 <K_d> = -6.6039\r\n",
+      "T00 ERR ...   T =   86 Omega = +18.445772781100 eV  lamdba = +67.22 nm <FT> = +25.0497 <K_d> = -6.6039\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   87 Omega = +18.562555148603 eV  lamdba = +66.80 nm <FT> = +26.6807 <K_d> = -8.1182\r\n",
+      "T00 ERR ...   T =   87 Omega = +18.562555148604 eV  lamdba = +66.80 nm <FT> = +26.6807 <K_d> = -8.1182\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   88 Omega = +18.575007133568 eV  lamdba = +66.76 nm <FT> = +24.8250 <K_d> = -6.2500\r\n",
+      "T00 ERR ...   T =   88 Omega = +18.575007133569 eV  lamdba = +66.76 nm <FT> = +24.8250 <K_d> = -6.2500\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   89 Omega = +18.646947170119 eV  lamdba = +66.50 nm <FT> = +25.4932 <K_d> = -6.8463\r\n",
+      "T00 ERR ...   T =   89 Omega = +18.646947170118 eV  lamdba = +66.50 nm <FT> = +25.4932 <K_d> = -6.8463\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 94.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   90 Omega = +18.988244029255 eV  lamdba = +65.30 nm <FT> = +25.0036 <K_d> = -6.0154\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   91 Omega = +19.006409130892 eV  lamdba = +65.24 nm <FT> = +25.1025 <K_d> = -6.0961\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   92 Omega = +19.012109497131 eV  lamdba = +65.22 nm <FT> = +25.7439 <K_d> = -6.7318\r\n",
+      "T00 ERR ...   T =   92 Omega = +19.012109497130 eV  lamdba = +65.22 nm <FT> = +25.7439 <K_d> = -6.7318\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   93 Omega = +19.214954330978 eV  lamdba = +64.53 nm <FT> = +25.8376 <K_d> = -6.6226\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 71.1%\r\n",
@@ -1969,13 +1969,13 @@
       "T00 ERR ...   T =   94 Omega = +19.358225650150 eV  lamdba = +64.06 nm <FT> = +25.4621 <K_d> = -6.1038\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+5    : 60.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   95 Omega = +19.516935149282 eV  lamdba = +63.53 nm <FT> = +26.2338 <K_d> = -6.7169\r\n",
+      "T00 ERR ...   T =   95 Omega = +19.516935149283 eV  lamdba = +63.53 nm <FT> = +26.2338 <K_d> = -6.7169\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   96 Omega = +19.559910452613 eV  lamdba = +63.39 nm <FT> = +26.2950 <K_d> = -6.7351\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   97 Omega = +19.772263980150 eV  lamdba = +62.71 nm <FT> = +25.6089 <K_d> = -5.8366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   98 Omega = +19.848681272948 eV  lamdba = +62.47 nm <FT> = +26.8918 <K_d> = -7.0431\r\n",
+      "T00 ERR ...   T =   98 Omega = +19.848681272949 eV  lamdba = +62.47 nm <FT> = +26.8918 <K_d> = -7.0431\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+14   : 57.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   99 Omega = +19.860797635325 eV  lamdba = +62.43 nm <FT> = +26.1548 <K_d> = -6.2940\r\n",
@@ -1984,56 +1984,56 @@
       "T00 ERR ...   T =  100 Omega = +20.010629463153 eV  lamdba = +61.97 nm <FT> = +26.9445 <K_d> = -6.9339\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 87.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-2-1 4:57:48 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:57:49    0          200 \t 2.30e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:49    1          310 \t 1.39e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:50    2          420 \t 8.64e-04 \t 48.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52- Davidson ran for 3.395420123secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:58:55    0          200 \t 2.30e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:56    1          310 \t 1.39e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:57    2          420 \t 8.64e-04 \t 48.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58- Davidson ran for 3.409554178secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.263423651002 eV  lamdba = +197.97 nm <FT> = +12.4758 <K_x> = +0.6208 <K_d> = -6.8331\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 85.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +6.449245086199 eV  lamdba = +192.27 nm <FT> = +12.6394 <K_x> = +1.1567 <K_d> = -7.3469\r\n",
+      "T00 ERR ...   S =    2 Omega = +6.449245086198 eV  lamdba = +192.27 nm <FT> = +12.6394 <K_x> = +1.1567 <K_d> = -7.3469\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0030 dy = -0.7102 dz = -0.3802 |d|^2 = +0.6490 f = +0.1025\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +7.590770427165 eV  lamdba = +163.36 nm <FT> = +13.7769 <K_x> = +0.3285 <K_d> = -6.5146\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.0062 dz = -0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 96.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +7.681559754153 eV  lamdba = +161.43 nm <FT> = +14.0648 <K_x> = +0.3745 <K_d> = -6.7578\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0013 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0013 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 98.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +8.275900856601 eV  lamdba = +149.83 nm <FT> = +14.6129 <K_x> = +0.5051 <K_d> = -6.8420\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1058 dy = +0.1054 dz = -0.1973 |d|^2 = +0.0612 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 95.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +8.358955903603 eV  lamdba = +148.34 nm <FT> = +14.5446 <K_x> = +1.0457 <K_d> = -7.2313\r\n",
+      "T00 ERR ...   S =    6 Omega = +8.358955903602 eV  lamdba = +148.34 nm <FT> = +14.5446 <K_x> = +1.0457 <K_d> = -7.2313\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 79.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +8.565727381820 eV  lamdba = +144.76 nm <FT> = +14.5648 <K_x> = +0.8880 <K_d> = -6.8871\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +8.847610149339 eV  lamdba = +140.15 nm <FT> = +14.6677 <K_x> = +0.2891 <K_d> = -6.1092\r\n",
+      "T00 ERR ...   S =    8 Omega = +8.847610149338 eV  lamdba = +140.15 nm <FT> = +14.6677 <K_x> = +0.2891 <K_d> = -6.1092\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0002 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 88.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +9.080373076564 eV  lamdba = +136.56 nm <FT> = +15.3334 <K_x> = +0.1936 <K_d> = -6.4467\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =    9 Omega = +9.080373076563 eV  lamdba = +136.56 nm <FT> = +15.3334 <K_x> = +0.1936 <K_d> = -6.4467\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 86.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +9.305117626673 eV  lamdba = +133.26 nm <FT> = +14.8998 <K_x> = +0.1243 <K_d> = -5.7190\r\n",
@@ -2041,42 +2041,42 @@
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.598787335889 eV  lamdba = +129.18 nm <FT> = +16.1572 <K_x> = +0.2711 <K_d> = -6.8295\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0379 dy = +0.0409 dz = -0.0767 |d|^2 = +0.0090 f = +0.0021\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0379 dy = -0.0409 dz = +0.0767 |d|^2 = +0.0090 f = +0.0021\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 91.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   12 Omega = +9.705710728654 eV  lamdba = +127.76 nm <FT> = +16.2787 <K_x> = +0.3844 <K_d> = -6.9574\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 84.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.706714569636 eV  lamdba = +127.75 nm <FT> = +15.7705 <K_x> = +0.5410 <K_d> = -6.6048\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0904 dy = -0.0891 dz = +0.1670 |d|^2 = +0.0440 f = +0.0105\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0904 dy = +0.0891 dz = -0.1670 |d|^2 = +0.0440 f = +0.0105\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 88.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   14 Omega = +10.142853691691 eV  lamdba = +122.25 nm <FT> = +16.4341 <K_x> = +1.1594 <K_d> = -7.4507\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4254 dy = -0.0968 dz = +0.1777 |d|^2 = +0.2219 f = +0.0551\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4254 dy = +0.0968 dz = -0.1777 |d|^2 = +0.2219 f = +0.0551\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 88.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   15 Omega = +10.345171461641 eV  lamdba = +119.86 nm <FT> = +16.9298 <K_x> = +0.3284 <K_d> = -6.9130\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0015 dy = +0.0006 dz = +0.0010 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0015 dy = -0.0006 dz = -0.0010 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 75.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   16 Omega = +10.380202448275 eV  lamdba = +119.46 nm <FT> = +16.0851 <K_x> = +0.3185 <K_d> = -6.0234\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0079 dy = +0.0072 dz = -0.0134 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 91.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   17 Omega = +10.532185529372 eV  lamdba = +117.73 nm <FT> = +16.6662 <K_x> = +0.1361 <K_d> = -6.2701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0024 dy = +0.0018 dz = +0.0023 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0024 dy = -0.0018 dz = -0.0023 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 69.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   18 Omega = +10.961111829457 eV  lamdba = +113.13 nm <FT> = +16.3750 <K_x> = +0.0439 <K_d> = -5.4577\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0002 dy = +0.0024 dz = +0.0013 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0002 dy = -0.0024 dz = -0.0013 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 96.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   19 Omega = +11.006265568912 eV  lamdba = +112.66 nm <FT> = +17.2087 <K_x> = +1.1841 <K_d> = -7.3866\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
+      "T00 ERR ...   S =   19 Omega = +11.006265568913 eV  lamdba = +112.66 nm <FT> = +17.2087 <K_x> = +1.1841 <K_d> = -7.3866\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 86.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   20 Omega = +11.155437435172 eV  lamdba = +111.16 nm <FT> = +16.8796 <K_x> = +0.1941 <K_d> = -5.9183\r\n",
+      "T00 ERR ...   S =   20 Omega = +11.155437435171 eV  lamdba = +111.16 nm <FT> = +16.8796 <K_x> = +0.1941 <K_d> = -5.9183\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0178 dy = -0.0150 dz = +0.0335 |d|^2 = +0.0017 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 87.6%\r\n",
       "T00 ERR ... \r\n",
@@ -2085,19 +2085,19 @@
       "T00 ERR ...            HOMO-3   -> LUMO+2    : 76.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   22 Omega = +11.437094056819 eV  lamdba = +108.42 nm <FT> = +17.2404 <K_x> = +0.3927 <K_d> = -6.1960\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = -0.0006 dz = -0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+7    : 75.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   23 Omega = +11.638173234494 eV  lamdba = +106.55 nm <FT> = +17.8946 <K_x> = +0.3355 <K_d> = -6.5919\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0045 dy = -0.0005 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   23 Omega = +11.638173234495 eV  lamdba = +106.55 nm <FT> = +17.8946 <K_x> = +0.3355 <K_d> = -6.5919\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0045 dy = +0.0005 dz = -0.0022 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 91.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   24 Omega = +11.732444595895 eV  lamdba = +105.69 nm <FT> = +17.2225 <K_x> = +0.2548 <K_d> = -5.7449\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = +0.0068 dz = -0.0127 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 73.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   25 Omega = +11.734880568886 eV  lamdba = +105.67 nm <FT> = +18.1891 <K_x> = +0.4068 <K_d> = -6.8610\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0919 dy = +0.0852 dz = -0.1709 |d|^2 = +0.0449 f = +0.0129\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+2    : 74.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   26 Omega = +11.995510740547 eV  lamdba = +103.37 nm <FT> = +17.5211 <K_x> = +0.2257 <K_d> = -5.7513\r\n",
@@ -2108,14 +2108,14 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 88.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   28 Omega = +12.050707029809 eV  lamdba = +102.90 nm <FT> = +17.9128 <K_x> = +0.3947 <K_d> = -6.2568\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
+      "T00 ERR ...   S =   28 Omega = +12.050707029810 eV  lamdba = +102.90 nm <FT> = +17.9128 <K_x> = +0.3947 <K_d> = -6.2568\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 58.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   29 Omega = +12.371078112666 eV  lamdba = +100.23 nm <FT> = +18.1242 <K_x> = +0.3464 <K_d> = -6.0996\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3708 dy = -0.0844 dz = +0.1555 |d|^2 = +0.1688 f = +0.0511\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   30 Omega = +12.410152042691 eV  lamdba = +99.92 nm <FT> = +18.4759 <K_x> = +0.3072 <K_d> = -6.3729\r\n",
+      "T00 ERR ...   S =   30 Omega = +12.410152042692 eV  lamdba = +99.92 nm <FT> = +18.4759 <K_x> = +0.3072 <K_d> = -6.3729\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0012 dy = +0.1348 dz = +0.0727 |d|^2 = +0.0235 f = +0.0071\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+1    : 90.3%\r\n",
       "T00 ERR ... \r\n",
@@ -2123,14 +2123,14 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0321 dy = -0.0293 dz = +0.0569 |d|^2 = +0.0051 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 83.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   32 Omega = +13.031157884287 eV  lamdba = +95.16 nm <FT> = +19.0116 <K_x> = +0.5672 <K_d> = -6.5476\r\n",
+      "T00 ERR ...   S =   32 Omega = +13.031157884288 eV  lamdba = +95.16 nm <FT> = +19.0116 <K_x> = +0.5672 <K_d> = -6.5476\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   33 Omega = +13.196624088842 eV  lamdba = +93.96 nm <FT> = +19.0341 <K_x> = +0.2796 <K_d> = -6.1171\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0510 dy = -0.0297 dz = +0.0701 |d|^2 = +0.0084 f = +0.0027\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 66.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   34 Omega = +13.218258725210 eV  lamdba = +93.81 nm <FT> = +19.1141 <K_x> = +0.9014 <K_d> = -6.7973\r\n",
+      "T00 ERR ...   S =   34 Omega = +13.218258725211 eV  lamdba = +93.81 nm <FT> = +19.1141 <K_x> = +0.9014 <K_d> = -6.7973\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 51.5%\r\n",
       "T00 ERR ... \r\n",
@@ -2138,16 +2138,16 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0501 dy = -0.0275 dz = +0.0557 |d|^2 = +0.0064 f = +0.0021\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 52.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   36 Omega = +13.490151810181 eV  lamdba = +91.92 nm <FT> = +19.6582 <K_x> = +0.3693 <K_d> = -6.5374\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.490151810183 eV  lamdba = +91.92 nm <FT> = +19.6582 <K_x> = +0.3693 <K_d> = -6.5374\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0001 dz = +0.0003 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 98.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   37 Omega = +13.528015334160 eV  lamdba = +91.66 nm <FT> = +19.2255 <K_x> = +0.4881 <K_d> = -6.1857\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.1556 dz = -0.0833 |d|^2 = +0.0312 f = +0.0103\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 50.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   38 Omega = +13.587222121225 eV  lamdba = +91.26 nm <FT> = +19.2775 <K_x> = +0.7051 <K_d> = -6.3954\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9283 dy = +0.2115 dz = -0.3895 |d|^2 = +1.0582 f = +0.3522\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9283 dy = -0.2115 dz = +0.3895 |d|^2 = +1.0582 f = +0.3522\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 90.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   39 Omega = +13.696396050091 eV  lamdba = +90.53 nm <FT> = +19.8132 <K_x> = +0.4023 <K_d> = -6.5191\r\n",
@@ -2155,22 +2155,22 @@
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 76.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   40 Omega = +13.814789502946 eV  lamdba = +89.76 nm <FT> = +19.2527 <K_x> = +0.3399 <K_d> = -5.7778\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0019 dy = -0.1569 dz = -0.0832 |d|^2 = +0.0316 f = +0.0107\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   41 Omega = +13.838303499684 eV  lamdba = +89.61 nm <FT> = +19.8423 <K_x> = +0.2382 <K_d> = -6.2422\r\n",
+      "T00 ERR ...   S =   41 Omega = +13.838303499686 eV  lamdba = +89.61 nm <FT> = +19.8423 <K_x> = +0.2382 <K_d> = -6.2422\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 84.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   42 Omega = +14.107197557260 eV  lamdba = +87.90 nm <FT> = +20.0059 <K_x> = +0.5217 <K_d> = -6.4204\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
+      "T00 ERR ...   S =   42 Omega = +14.107197557261 eV  lamdba = +87.90 nm <FT> = +20.0059 <K_x> = +0.5217 <K_d> = -6.4204\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 88.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   43 Omega = +14.229723389708 eV  lamdba = +87.14 nm <FT> = +20.1729 <K_x> = +0.7097 <K_d> = -6.6528\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.9747 dz = -0.5200 |d|^2 = +1.2205 f = +0.4255\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 81.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   44 Omega = +14.400741691281 eV  lamdba = +86.11 nm <FT> = +20.3325 <K_x> = +0.9191 <K_d> = -6.8508\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183\r\n",
+      "T00 ERR ...   S =   44 Omega = +14.400741691282 eV  lamdba = +86.11 nm <FT> = +20.3325 <K_x> = +0.9191 <K_d> = -6.8508\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0058 dy = -1.3423 dz = -0.7193 |d|^2 = +2.3193 f = +0.8183\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 68.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   45 Omega = +14.597323063058 eV  lamdba = +84.95 nm <FT> = +19.8760 <K_x> = +0.2609 <K_d> = -5.5396\r\n",
@@ -2182,7 +2182,7 @@
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 91.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   47 Omega = +14.764532294447 eV  lamdba = +83.99 nm <FT> = +20.7550 <K_x> = +0.5193 <K_d> = -6.5098\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0063 dy = -0.5688 dz = -0.3068 |d|^2 = +0.4177 f = +0.1511\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0063 dy = +0.5688 dz = +0.3068 |d|^2 = +0.4177 f = +0.1511\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 64.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   48 Omega = +14.775361319291 eV  lamdba = +83.92 nm <FT> = +20.1449 <K_x> = +0.3160 <K_d> = -5.6856\r\n",
@@ -2193,36 +2193,36 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 90.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   50 Omega = +14.931630723563 eV  lamdba = +83.05 nm <FT> = +21.0548 <K_x> = +0.4280 <K_d> = -6.5512\r\n",
+      "T00 ERR ...   S =   50 Omega = +14.931630723562 eV  lamdba = +83.05 nm <FT> = +21.0548 <K_x> = +0.4280 <K_d> = -6.5512\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1656 dy = -0.1646 dz = +0.3069 |d|^2 = +0.1487 f = +0.0544\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 65.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   51 Omega = +15.192869086357 eV  lamdba = +81.62 nm <FT> = +20.7684 <K_x> = +0.4073 <K_d> = -5.9828\r\n",
+      "T00 ERR ...   S =   51 Omega = +15.192869086358 eV  lamdba = +81.62 nm <FT> = +20.7684 <K_x> = +0.4073 <K_d> = -5.9828\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0014 dy = -0.3054 dz = -0.1640 |d|^2 = +0.1202 f = +0.0447\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+5    : 83.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   52 Omega = +15.241705283514 eV  lamdba = +81.36 nm <FT> = +20.8551 <K_x> = +0.4309 <K_d> = -6.0443\r\n",
+      "T00 ERR ...   S =   52 Omega = +15.241705283515 eV  lamdba = +81.36 nm <FT> = +20.8551 <K_x> = +0.4309 <K_d> = -6.0443\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4825 dy = -0.1098 dz = +0.2025 |d|^2 = +0.2859 f = +0.1067\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+5    : 94.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   53 Omega = +15.353381070591 eV  lamdba = +80.76 nm <FT> = +21.3474 <K_x> = +0.4780 <K_d> = -6.4720\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.353381070590 eV  lamdba = +80.76 nm <FT> = +21.3474 <K_x> = +0.4780 <K_d> = -6.4720\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1454 dy = -0.1438 dz = +0.2680 |d|^2 = +0.1137 f = +0.0428\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 71.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   54 Omega = +15.389211815203 eV  lamdba = +80.58 nm <FT> = +21.6996 <K_x> = +0.2628 <K_d> = -6.5732\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0174 dz = +0.0089 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0174 dz = -0.0089 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 80.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   55 Omega = +15.489270308201 eV  lamdba = +80.06 nm <FT> = +21.4245 <K_x> = +0.8508 <K_d> = -6.7859\r\n",
+      "T00 ERR ...   S =   55 Omega = +15.489270308202 eV  lamdba = +80.06 nm <FT> = +21.4245 <K_x> = +0.8508 <K_d> = -6.7859\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+6    : 81.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   56 Omega = +15.635680589537 eV  lamdba = +79.31 nm <FT> = +21.3143 <K_x> = +0.1649 <K_d> = -5.8436\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0108 dy = -0.0152 dz = -0.0143 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...   S =   56 Omega = +15.635680589536 eV  lamdba = +79.31 nm <FT> = +21.3143 <K_x> = +0.1649 <K_d> = -5.8436\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0108 dy = +0.0152 dz = +0.0143 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   57 Omega = +15.767401978126 eV  lamdba = +78.64 nm <FT> = +21.5448 <K_x> = +0.4577 <K_d> = -6.2352\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
+      "T00 ERR ...   S =   57 Omega = +15.767401978125 eV  lamdba = +78.64 nm <FT> = +21.5448 <K_x> = +0.4577 <K_d> = -6.2352\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 61.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   58 Omega = +15.834088721770 eV  lamdba = +78.31 nm <FT> = +21.5459 <K_x> = +0.6456 <K_d> = -6.3574\r\n",
@@ -2230,14 +2230,14 @@
       "T00 ERR ...            HOMO-4   -> LUMO+6    : 70.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   59 Omega = +15.979461296500 eV  lamdba = +77.60 nm <FT> = +21.3088 <K_x> = +0.2473 <K_d> = -5.5766\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1045 dy = +0.0888 dz = -0.2123 |d|^2 = +0.0639 f = +0.0250\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 90.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   60 Omega = +16.182863123889 eV  lamdba = +76.62 nm <FT> = +22.0596 <K_x> = +0.7986 <K_d> = -6.6753\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1710 dy = +0.0370 dz = -0.0697 |d|^2 = +0.0355 f = +0.0141\r\n",
+      "T00 ERR ...   S =   60 Omega = +16.182863123890 eV  lamdba = +76.62 nm <FT> = +22.0596 <K_x> = +0.7986 <K_d> = -6.6753\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1710 dy = -0.0370 dz = +0.0697 |d|^2 = +0.0355 f = +0.0141\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 54.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   61 Omega = +16.228828115494 eV  lamdba = +76.41 nm <FT> = +22.0371 <K_x> = +0.3747 <K_d> = -6.1830\r\n",
+      "T00 ERR ...   S =   61 Omega = +16.228828115495 eV  lamdba = +76.41 nm <FT> = +22.0371 <K_x> = +0.3747 <K_d> = -6.1830\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.0826 dz = -0.0465 |d|^2 = +0.0090 f = +0.0036\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 77.7%\r\n",
       "T00 ERR ... \r\n",
@@ -2250,86 +2250,86 @@
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 58.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   64 Omega = +16.682082184780 eV  lamdba = +74.33 nm <FT> = +22.9054 <K_x> = +0.4007 <K_d> = -6.6240\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0006 dy = +0.0002 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 96.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   65 Omega = +16.792823453934 eV  lamdba = +73.84 nm <FT> = +22.2099 <K_x> = +0.2556 <K_d> = -5.6726\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 80.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   66 Omega = +16.955386049351 eV  lamdba = +73.13 nm <FT> = +22.6553 <K_x> = +0.3785 <K_d> = -6.0784\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 64.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   67 Omega = +16.973898716271 eV  lamdba = +73.05 nm <FT> = +22.7832 <K_x> = +0.5101 <K_d> = -6.3193\r\n",
+      "T00 ERR ...   S =   67 Omega = +16.973898716272 eV  lamdba = +73.05 nm <FT> = +22.7832 <K_x> = +0.5101 <K_d> = -6.3193\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 59.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   68 Omega = +17.207005664713 eV  lamdba = +72.06 nm <FT> = +23.0521 <K_x> = +0.4690 <K_d> = -6.3142\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   69 Omega = +17.284934242964 eV  lamdba = +71.74 nm <FT> = +23.2221 <K_x> = +0.9927 <K_d> = -6.9299\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1774 dy = +0.1777 dz = -0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+2    : 72.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   70 Omega = +17.334356736329 eV  lamdba = +71.53 nm <FT> = +23.6184 <K_x> = +0.2016 <K_d> = -6.4856\r\n",
+      "T00 ERR ...   S =   70 Omega = +17.334356736331 eV  lamdba = +71.53 nm <FT> = +23.6184 <K_x> = +0.2016 <K_d> = -6.4856\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0003 dy = +0.0004 dz = -0.0006 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 97.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   71 Omega = +17.450796710149 eV  lamdba = +71.06 nm <FT> = +22.8597 <K_x> = +0.2423 <K_d> = -5.6512\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4693 dy = -0.1070 dz = +0.1962 |d|^2 = +0.2702 f = +0.1155\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4693 dy = +0.1070 dz = -0.1962 |d|^2 = +0.2702 f = +0.1155\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+3    : 76.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   72 Omega = +17.506559564602 eV  lamdba = +70.83 nm <FT> = +23.4276 <K_x> = +0.5777 <K_d> = -6.4987\r\n",
+      "T00 ERR ...   S =   72 Omega = +17.506559564603 eV  lamdba = +70.83 nm <FT> = +23.4276 <K_x> = +0.5777 <K_d> = -6.4987\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6554 dy = -0.1498 dz = +0.2747 |d|^2 = +0.5274 f = +0.2262\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   73 Omega = +17.658448328796 eV  lamdba = +70.22 nm <FT> = +23.9655 <K_x> = +0.4733 <K_d> = -6.7804\r\n",
+      "T00 ERR ...   S =   73 Omega = +17.658448328798 eV  lamdba = +70.22 nm <FT> = +23.9655 <K_x> = +0.4733 <K_d> = -6.7804\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 67.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   74 Omega = +17.832222921436 eV  lamdba = +69.54 nm <FT> = +23.8664 <K_x> = +1.1237 <K_d> = -7.1579\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4499 dy = -0.4506 dz = +0.8353 |d|^2 = +1.1032 f = +0.4820\r\n",
+      "T00 ERR ...   S =   74 Omega = +17.832222921437 eV  lamdba = +69.54 nm <FT> = +23.8664 <K_x> = +1.1237 <K_d> = -7.1579\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4499 dy = +0.4506 dz = -0.8353 |d|^2 = +1.1032 f = +0.4820\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 64.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   75 Omega = +18.021387353090 eV  lamdba = +68.81 nm <FT> = +23.8688 <K_x> = +1.1177 <K_d> = -6.9651\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0245 dy = -0.2335 dz = +0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   76 Omega = +18.126425189454 eV  lamdba = +68.41 nm <FT> = +24.4263 <K_x> = +0.5427 <K_d> = -6.8426\r\n",
+      "T00 ERR ...   S =   76 Omega = +18.126425189455 eV  lamdba = +68.41 nm <FT> = +24.4263 <K_x> = +0.5427 <K_d> = -6.8426\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0043 dy = -0.6951 dz = -0.3712 |d|^2 = +0.6209 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 74.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   77 Omega = +18.280564384457 eV  lamdba = +67.83 nm <FT> = +24.1717 <K_x> = +0.5311 <K_d> = -6.4223\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214\r\n",
+      "T00 ERR ...   S =   77 Omega = +18.280564384459 eV  lamdba = +67.83 nm <FT> = +24.1717 <K_x> = +0.5311 <K_d> = -6.4223\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1432 dy = +0.0751 dz = -0.1472 |d|^2 = +0.0478 f = +0.0214\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   78 Omega = +18.283982068773 eV  lamdba = +67.82 nm <FT> = +24.4067 <K_x> = +0.2314 <K_d> = -6.3541\r\n",
+      "T00 ERR ...   S =   78 Omega = +18.283982068775 eV  lamdba = +67.82 nm <FT> = +24.4067 <K_x> = +0.2314 <K_d> = -6.3541\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1858 dy = +0.1062 dz = -0.2215 |d|^2 = +0.0949 f = +0.0425\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 73.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   79 Omega = +18.470647917508 eV  lamdba = +67.13 nm <FT> = +24.1644 <K_x> = +0.7621 <K_d> = -6.4558\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1408 dy = -0.0312 dz = +0.0596 |d|^2 = +0.0243 f = +0.0110\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1408 dy = +0.0312 dz = -0.0596 |d|^2 = +0.0243 f = +0.0110\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   80 Omega = +18.501034292141 eV  lamdba = +67.02 nm <FT> = +24.0064 <K_x> = +0.3439 <K_d> = -5.8493\r\n",
+      "T00 ERR ...   S =   80 Omega = +18.501034292140 eV  lamdba = +67.02 nm <FT> = +24.0064 <K_x> = +0.3439 <K_d> = -5.8493\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0023 dy = -0.0564 dz = -0.0289 |d|^2 = +0.0040 f = +0.0018\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 76.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   81 Omega = +18.554177290448 eV  lamdba = +66.83 nm <FT> = +24.8994 <K_x> = +0.2396 <K_d> = -6.5848\r\n",
+      "T00 ERR ...   S =   81 Omega = +18.554177290450 eV  lamdba = +66.83 nm <FT> = +24.8994 <K_x> = +0.2396 <K_d> = -6.5848\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   82 Omega = +18.557197978773 eV  lamdba = +66.82 nm <FT> = +24.3735 <K_x> = +0.2901 <K_d> = -6.1064\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = -0.0364 dz = -0.0211 |d|^2 = +0.0018 f = +0.0008\r\n",
+      "T00 ERR ...   S =   82 Omega = +18.557197978772 eV  lamdba = +66.82 nm <FT> = +24.3735 <K_x> = +0.2901 <K_d> = -6.1064\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = +0.0364 dz = +0.0211 |d|^2 = +0.0018 f = +0.0008\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   83 Omega = +18.916704390860 eV  lamdba = +65.55 nm <FT> = +24.8663 <K_x> = +0.3752 <K_d> = -6.3247\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.4154 dz = +0.2217 |d|^2 = +0.2217 f = +0.1028\r\n",
+      "T00 ERR ...   S =   83 Omega = +18.916704390861 eV  lamdba = +65.55 nm <FT> = +24.8663 <K_x> = +0.3752 <K_d> = -6.3247\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.4154 dz = -0.2217 |d|^2 = +0.2217 f = +0.1028\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   84 Omega = +18.980757746027 eV  lamdba = +65.33 nm <FT> = +24.7639 <K_x> = +0.5804 <K_d> = -6.3635\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5734 dy = -0.1297 dz = +0.2407 |d|^2 = +0.4035 f = +0.1877\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+4    : 81.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   85 Omega = +19.036341604843 eV  lamdba = +65.14 nm <FT> = +24.5137 <K_x> = +0.2324 <K_d> = -5.7097\r\n",
+      "T00 ERR ...   S =   85 Omega = +19.036341604844 eV  lamdba = +65.14 nm <FT> = +24.5137 <K_x> = +0.2324 <K_d> = -5.7097\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.4329 dz = +0.2321 |d|^2 = +0.2413 f = +0.1125\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 68.3%\r\n",
       "T00 ERR ... \r\n",
@@ -2337,27 +2337,27 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = +0.0446 dz = -0.0845 |d|^2 = +0.0112 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 97.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   87 Omega = +19.375432848466 eV  lamdba = +64.00 nm <FT> = +24.9603 <K_x> = +0.5194 <K_d> = -6.1043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.2406 dz = -0.1288 |d|^2 = +0.0745 f = +0.0354\r\n",
+      "T00 ERR ...   S =   87 Omega = +19.375432848467 eV  lamdba = +64.00 nm <FT> = +24.9603 <K_x> = +0.5194 <K_d> = -6.1043\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   88 Omega = +19.387411690276 eV  lamdba = +63.96 nm <FT> = +25.4776 <K_x> = +1.0199 <K_d> = -7.1101\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0008 dy = +0.0020 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   89 Omega = +19.429249581683 eV  lamdba = +63.82 nm <FT> = +25.0586 <K_x> = +0.5572 <K_d> = -6.1865\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0018 dy = -0.5711 dz = -0.3054 |d|^2 = +0.4194 f = +0.1996\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0018 dy = +0.5711 dz = +0.3054 |d|^2 = +0.4194 f = +0.1996\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 72.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.600799803956 eV  lamdba = +63.26 nm <FT> = +25.6622 <K_x> = +0.2669 <K_d> = -6.3282\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0111 dy = +0.0007 dz = +0.0061 |d|^2 = +0.0002 f = +0.0001\r\n",
+      "T00 ERR ...   S =   90 Omega = +19.600799803955 eV  lamdba = +63.26 nm <FT> = +25.6622 <K_x> = +0.2669 <K_d> = -6.3282\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0111 dy = -0.0007 dz = -0.0061 |d|^2 = +0.0002 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   91 Omega = +19.738325317149 eV  lamdba = +62.82 nm <FT> = +25.5643 <K_x> = +0.5672 <K_d> = -6.3932\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4868 dy = -0.1108 dz = +0.2045 |d|^2 = +0.2911 f = +0.1408\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4868 dy = +0.1108 dz = -0.2045 |d|^2 = +0.2911 f = +0.1408\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+7    : 53.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   92 Omega = +19.948589094460 eV  lamdba = +62.16 nm <FT> = +25.8196 <K_x> = +0.3256 <K_d> = -6.1965\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = -0.0203 dz = -0.0099 |d|^2 = +0.0005 f = +0.0002\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = +0.0203 dz = +0.0099 |d|^2 = +0.0005 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 56.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   93 Omega = +19.983406443168 eV  lamdba = +62.05 nm <FT> = +25.5231 <K_x> = +0.2049 <K_d> = -5.7447\r\n",
@@ -2365,36 +2365,36 @@
       "T00 ERR ...            HOMO-9   -> LUMO+5    : 59.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   94 Omega = +20.079008421051 eV  lamdba = +61.76 nm <FT> = +25.9249 <K_x> = +0.3583 <K_d> = -6.2042\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.3723 dz = -0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   95 Omega = +20.083646573412 eV  lamdba = +61.74 nm <FT> = +26.4328 <K_x> = +0.4891 <K_d> = -6.8382\r\n",
+      "T00 ERR ...   S =   95 Omega = +20.083646573413 eV  lamdba = +61.74 nm <FT> = +26.4328 <K_x> = +0.4891 <K_d> = -6.8382\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3755 dy = -0.0915 dz = +0.1542 |d|^2 = +0.1732 f = +0.0852\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 70.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   96 Omega = +20.202989692085 eV  lamdba = +61.38 nm <FT> = +26.1553 <K_x> = +0.5266 <K_d> = -6.4789\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   97 Omega = +20.419705422125 eV  lamdba = +60.73 nm <FT> = +26.7498 <K_x> = +0.3174 <K_d> = -6.6475\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1117 dy = -0.1102 dz = +0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
+      "T00 ERR ...   S =   97 Omega = +20.419705422126 eV  lamdba = +60.73 nm <FT> = +26.7498 <K_x> = +0.3174 <K_d> = -6.6475\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   98 Omega = +20.509800195899 eV  lamdba = +60.46 nm <FT> = +26.0093 <K_x> = +0.6194 <K_d> = -6.1189\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0025 dy = +0.6932 dz = +0.3714 |d|^2 = +0.6185 f = +0.3108\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   99 Omega = +20.515415611503 eV  lamdba = +60.44 nm <FT> = +26.4548 <K_x> = +0.1619 <K_d> = -6.1013\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0209 dz = -0.0117 |d|^2 = +0.0006 f = +0.0003\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0209 dz = +0.0117 |d|^2 = +0.0006 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 82.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =  100 Omega = +20.593706385431 eV  lamdba = +60.21 nm <FT> = +26.6946 <K_x> = +0.6498 <K_d> = -6.7507\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1239 dy = -0.0289 dz = +0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 69.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 BSE calculation took 6.775729977 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 BSE calculation took 6.845058319 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -2405,14 +2405,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Using 4 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Using 4 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -2423,12 +2423,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Convergence Options:\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2438,10 +2438,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2024-2-1 4:57:52 2952 External sites\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2024-2-1 10:58:58 2952 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +18.3248 +17.5402 +34.3429   -0.1516   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   C   +18.6044 +20.1066 +34.4454   -0.2050   +0.0000 +0.0000 +0.0000\r\n",
@@ -2495,90 +2495,90 @@
       "T00 ERR ...   C   +20.3070 +16.9618 -14.4877   -0.1503   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...               ... (2902 sites not displayed)\r\n",
       "\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Nuclei-external site interaction energy 0.0020705494\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-2-1 4:57:53 Calculating atom density for C\r\n",
-      "T00 ERR ... 2024-2-1 4:57:54 Calculating atom density for S\r\n",
-      "T00 ERR ... 2024-2-1 4:57:55 Calculating atom density for H\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Nuclei-external site interaction energy 0.0020705494\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-2-1 10:59:0 Calculating atom density for C\r\n",
+      "T00 ERR ... 2024-2-1 10:59:1 Calculating atom density for S\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Calculating atom density for H\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 1 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.085568308\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.199813686901\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Delta Etot 0\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 2 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.149966224\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.1259487816\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Delta Etot -0.0643979164366\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 3 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.183102233\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.0830856173014\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Delta Etot -0.0331360088486\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 4 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Total Energy -550.248482102\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 DIIs error 0.0178593731331\r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Delta Etot -0.0653798694806\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:56 Iteration 5 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.249359132\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.0151290032434\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -0.000877030217907\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 6 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251505345\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.00316902860129\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -0.00214621286375\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 7 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251335563\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.00439598524456\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot 0.00016978259896\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 8 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251637988\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 0.00089271069351\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -0.000302425524978\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 9 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251646292\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 1.5906006955e-05\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -8.30334920465e-06\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 10 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 DIIs error 9.32906561788e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Delta Etot -2.04840944207e-09\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:57 Iteration 11 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DIIs error 3.19171037695e-06\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Delta Etot -7.31574800739e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Iteration 12 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DIIs error 3.41304252713e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Delta Etot -1.2073542166e-10\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Iteration 13 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DIIs error 2.12495317766e-07\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Delta Etot -4.09272615798e-12\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Iteration 14 of 100\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DIIs error 2.27911890399e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Delta Etot -4.54747350886e-13\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 2.2791189e-08\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Final Single Point Energy -550.251646295 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Final Local Exc contribution -36.714180508 Ha\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Iteration 1 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Total Energy -550.085568308\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 DIIs error 0.199813686901\r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:2 Iteration 2 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.149966224\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.1259487816\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.0643979164356\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 3 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.183102233\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0830856173014\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.033136008851\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 4 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.248482102\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0178593731331\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.0653798694808\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 5 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.249359132\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0151290032434\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.000877030217339\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 6 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.251505345\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.00316902860086\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot -0.00214621286614\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 7 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Total Energy -550.251335563\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 DIIs error 0.0043959852443\r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Delta Etot 0.00016978260021\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:3 Iteration 8 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251637988\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 0.000892710692301\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -0.000302425523159\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 9 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646292\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 1.59060069745e-05\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -8.30335022783e-06\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 10 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 9.32906564207e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -2.04727257369e-09\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 11 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 3.19171037828e-06\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -7.30437932361e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 12 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 DIIs error 3.41304244155e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Delta Etot -1.23122845253e-10\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:4 Iteration 13 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 DIIs error 2.12495311513e-07\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Delta Etot -3.63797880709e-12\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Iteration 14 of 100\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 DIIs error 2.27911828578e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Delta Etot -9.09494701773e-13\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911829e-08\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Final Single Point Energy -550.251646295 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Final Local Exc contribution -36.714180508 Ha\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9723078261\r\n",
@@ -2638,17 +2638,17 @@
       "T00 ERR ...     54      0   +1.6255836440\r\n",
       "T00 ERR ...     55      0   +1.8651641973\r\n",
       "T00 ERR ...     56      0   +1.9759184857\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.244286847414\r\n",
       "\t\t dy=0.0461309778123\r\n",
       "\t\t dz=-0.127185037772\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DFT calculation took 6.231076632 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 DFT calculation took 6.315533786 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -2663,9 +2663,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Using 4 threads\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Using 4 threads\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -2675,20 +2675,20 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Scissor shifting DFT energies by: 0 Hrt\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Increase the grid search interval\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-2-1 10:59:5 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166652 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478\r\n",
@@ -2748,8 +2748,8 @@
       "T00 ERR ...   Level =   54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298\r\n",
       "T00 ERR ...   Level =   55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.0083 GWA = +2.1464\r\n",
       "T00 ERR ...   Level =   56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084\r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -102.447805 DQP = -102.447831 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.513718 DQP = -10.514032 \r\n",
@@ -2808,23 +2808,23 @@
       "T00 ERR ...   Level =   54 PQP = +1.829840 DQP = +1.835975 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.146378 DQP = +2.156691 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.208405 DQP = +2.233251 \r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-2-1 4:57:59 GW calculation took 1.168939631 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0    0          200 \t 7.96e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:0    1          310 \t 1.04e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:1    2          420 \t 6.95e-04 \t 46.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3- Davidson ran for 3.198565502secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 GW calculation took 1.225008719 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:59:6    0          200 \t 7.96e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:7    1          310 \t 1.04e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:8    2          420 \t 6.95e-04 \t 46.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9- Davidson ran for 3.211505937secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +3.818144274952 eV  lamdba = +324.77 nm <FT> = +12.4646 <K_d> = -8.6464\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.0%\r\n",
@@ -2832,16 +2832,16 @@
       "T00 ERR ...   T =    2 Omega = +4.700383803467 eV  lamdba = +263.81 nm <FT> = +12.1069 <K_d> = -7.4065\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 95.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +6.160338379654 eV  lamdba = +201.29 nm <FT> = +14.1197 <K_d> = -7.9594\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.160338379656 eV  lamdba = +201.29 nm <FT> = +14.1197 <K_d> = -7.9594\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 62.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +6.724265668358 eV  lamdba = +184.41 nm <FT> = +14.2503 <K_d> = -7.5260\r\n",
+      "T00 ERR ...   T =    4 Omega = +6.724265668360 eV  lamdba = +184.41 nm <FT> = +14.2503 <K_d> = -7.5260\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 69.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +7.131417844209 eV  lamdba = +173.88 nm <FT> = +13.8517 <K_d> = -6.7203\r\n",
+      "T00 ERR ...   T =    5 Omega = +7.131417844207 eV  lamdba = +173.88 nm <FT> = +13.8517 <K_d> = -6.7203\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 69.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +7.260458423364 eV  lamdba = +170.79 nm <FT> = +14.1685 <K_d> = -6.9080\r\n",
+      "T00 ERR ...   T =    6 Omega = +7.260458423361 eV  lamdba = +170.79 nm <FT> = +14.1685 <K_d> = -6.9080\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 71.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +7.631543394233 eV  lamdba = +162.48 nm <FT> = +14.5166 <K_d> = -6.8850\r\n",
@@ -2853,10 +2853,10 @@
       "T00 ERR ...   T =    9 Omega = +8.739020767009 eV  lamdba = +141.89 nm <FT> = +15.7259 <K_d> = -6.9869\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 89.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +8.868063186400 eV  lamdba = +139.83 nm <FT> = +16.9033 <K_d> = -8.0353\r\n",
+      "T00 ERR ...   T =   10 Omega = +8.868063186398 eV  lamdba = +139.83 nm <FT> = +16.9033 <K_d> = -8.0353\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   11 Omega = +8.895186988331 eV  lamdba = +139.40 nm <FT> = +15.7561 <K_d> = -6.8609\r\n",
+      "T00 ERR ...   T =   11 Omega = +8.895186988330 eV  lamdba = +139.40 nm <FT> = +15.7561 <K_d> = -6.8609\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 71.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   12 Omega = +8.968190542032 eV  lamdba = +138.27 nm <FT> = +15.4781 <K_d> = -6.5099\r\n",
@@ -2876,49 +2876,49 @@
       "T00 ERR ...   T =   17 Omega = +10.108273903770 eV  lamdba = +122.67 nm <FT> = +16.3849 <K_d> = -6.2767\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 84.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   18 Omega = +10.365480657142 eV  lamdba = +119.63 nm <FT> = +16.6468 <K_d> = -6.2813\r\n",
+      "T00 ERR ...   T =   18 Omega = +10.365480657144 eV  lamdba = +119.63 nm <FT> = +16.6468 <K_d> = -6.2813\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   19 Omega = +10.842904490657 eV  lamdba = +114.36 nm <FT> = +18.8301 <K_d> = -7.9872\r\n",
+      "T00 ERR ...   T =   19 Omega = +10.842904490656 eV  lamdba = +114.36 nm <FT> = +18.8301 <K_d> = -7.9872\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+4    : 50.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   20 Omega = +10.876356598947 eV  lamdba = +114.01 nm <FT> = +17.9552 <K_d> = -7.0788\r\n",
+      "T00 ERR ...   T =   20 Omega = +10.876356598948 eV  lamdba = +114.01 nm <FT> = +17.9552 <K_d> = -7.0788\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   21 Omega = +10.898920646067 eV  lamdba = +113.77 nm <FT> = +17.6234 <K_d> = -6.7245\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   22 Omega = +11.003482183133 eV  lamdba = +112.69 nm <FT> = +17.1337 <K_d> = -6.1302\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   23 Omega = +11.042506156231 eV  lamdba = +112.29 nm <FT> = +17.8604 <K_d> = -6.8179\r\n",
+      "T00 ERR ...   T =   23 Omega = +11.042506156234 eV  lamdba = +112.29 nm <FT> = +17.8604 <K_d> = -6.8179\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 69.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   24 Omega = +11.089905396535 eV  lamdba = +111.81 nm <FT> = +17.2457 <K_d> = -6.1558\r\n",
+      "T00 ERR ...   T =   24 Omega = +11.089905396534 eV  lamdba = +111.81 nm <FT> = +17.2457 <K_d> = -6.1558\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   25 Omega = +11.126230816244 eV  lamdba = +111.45 nm <FT> = +18.3692 <K_d> = -7.2430\r\n",
+      "T00 ERR ...   T =   25 Omega = +11.126230816246 eV  lamdba = +111.45 nm <FT> = +18.3692 <K_d> = -7.2430\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   26 Omega = +11.331272108259 eV  lamdba = +109.43 nm <FT> = +17.6818 <K_d> = -6.3505\r\n",
+      "T00 ERR ...   T =   26 Omega = +11.331272108257 eV  lamdba = +109.43 nm <FT> = +17.6818 <K_d> = -6.3505\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 50.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   27 Omega = +11.508735747249 eV  lamdba = +107.74 nm <FT> = +18.6907 <K_d> = -7.1819\r\n",
+      "T00 ERR ...   T =   27 Omega = +11.508735747248 eV  lamdba = +107.74 nm <FT> = +18.6907 <K_d> = -7.1819\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   28 Omega = +11.618312094532 eV  lamdba = +106.73 nm <FT> = +17.3404 <K_d> = -5.7221\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   29 Omega = +11.704347183182 eV  lamdba = +105.94 nm <FT> = +19.4985 <K_d> = -7.7941\r\n",
+      "T00 ERR ...   T =   29 Omega = +11.704347183181 eV  lamdba = +105.94 nm <FT> = +19.4985 <K_d> = -7.7941\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   30 Omega = +11.711718958806 eV  lamdba = +105.88 nm <FT> = +19.4826 <K_d> = -7.7709\r\n",
+      "T00 ERR ...   T =   30 Omega = +11.711718958805 eV  lamdba = +105.88 nm <FT> = +19.4826 <K_d> = -7.7709\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   31 Omega = +11.948416609507 eV  lamdba = +103.78 nm <FT> = +17.5146 <K_d> = -5.5662\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 82.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   32 Omega = +11.970774401533 eV  lamdba = +103.59 nm <FT> = +20.4957 <K_d> = -8.5249\r\n",
+      "T00 ERR ...   T =   32 Omega = +11.970774401532 eV  lamdba = +103.59 nm <FT> = +20.4957 <K_d> = -8.5249\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   33 Omega = +12.157545907923 eV  lamdba = +101.99 nm <FT> = +20.0727 <K_d> = -7.9151\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   34 Omega = +12.211215681371 eV  lamdba = +101.55 nm <FT> = +19.0990 <K_d> = -6.8878\r\n",
+      "T00 ERR ...   T =   34 Omega = +12.211215681373 eV  lamdba = +101.55 nm <FT> = +19.0990 <K_d> = -6.8878\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 51.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   35 Omega = +12.260441434391 eV  lamdba = +101.14 nm <FT> = +20.2778 <K_d> = -8.0173\r\n",
+      "T00 ERR ...   T =   35 Omega = +12.260441434390 eV  lamdba = +101.14 nm <FT> = +20.2778 <K_d> = -8.0173\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   36 Omega = +12.531466277603 eV  lamdba = +98.95 nm <FT> = +19.3627 <K_d> = -6.8312\r\n",
+      "T00 ERR ...   T =   36 Omega = +12.531466277601 eV  lamdba = +98.95 nm <FT> = +19.3627 <K_d> = -6.8312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 52.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   37 Omega = +12.710559787060 eV  lamdba = +97.56 nm <FT> = +19.5523 <K_d> = -6.8418\r\n",
@@ -2949,7 +2949,7 @@
       "T00 ERR ...   T =   47 Omega = +14.073023204442 eV  lamdba = +88.11 nm <FT> = +20.5653 <K_d> = -6.4922\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 57.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   48 Omega = +14.089537874400 eV  lamdba = +88.01 nm <FT> = +20.9462 <K_d> = -6.8566\r\n",
+      "T00 ERR ...   T =   48 Omega = +14.089537874401 eV  lamdba = +88.01 nm <FT> = +20.9462 <K_d> = -6.8566\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 84.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   49 Omega = +14.331561768616 eV  lamdba = +86.52 nm <FT> = +20.8957 <K_d> = -6.5641\r\n",
@@ -2965,26 +2965,26 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.911865306676 eV  lamdba = +83.16 nm <FT> = +21.5240 <K_d> = -6.6121\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +15.023612400469 eV  lamdba = +82.54 nm <FT> = +21.7553 <K_d> = -6.7317\r\n",
+      "T00 ERR ...   T =   55 Omega = +15.023612400472 eV  lamdba = +82.54 nm <FT> = +21.7553 <K_d> = -6.7317\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 67.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   56 Omega = +15.096982424194 eV  lamdba = +82.14 nm <FT> = +21.5109 <K_d> = -6.4140\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 90.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   57 Omega = +15.281667023801 eV  lamdba = +81.14 nm <FT> = +21.2658 <K_d> = -5.9842\r\n",
+      "T00 ERR ...   T =   57 Omega = +15.281667023802 eV  lamdba = +81.14 nm <FT> = +21.2658 <K_d> = -5.9842\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   58 Omega = +15.418273188636 eV  lamdba = +80.42 nm <FT> = +21.6049 <K_d> = -6.1867\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 72.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   59 Omega = +15.445957717728 eV  lamdba = +80.28 nm <FT> = +22.0825 <K_d> = -6.6365\r\n",
+      "T00 ERR ...   T =   59 Omega = +15.445957717726 eV  lamdba = +80.28 nm <FT> = +22.0825 <K_d> = -6.6365\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 54.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   60 Omega = +15.702647139990 eV  lamdba = +78.97 nm <FT> = +21.2964 <K_d> = -5.5938\r\n",
+      "T00 ERR ...   T =   60 Omega = +15.702647139989 eV  lamdba = +78.97 nm <FT> = +21.2964 <K_d> = -5.5938\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 76.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   61 Omega = +15.755970297526 eV  lamdba = +78.70 nm <FT> = +21.8586 <K_d> = -6.1026\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   62 Omega = +15.794237212929 eV  lamdba = +78.51 nm <FT> = +22.3890 <K_d> = -6.5948\r\n",
+      "T00 ERR ...   T =   62 Omega = +15.794237212930 eV  lamdba = +78.51 nm <FT> = +22.3890 <K_d> = -6.5948\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   63 Omega = +15.887784443830 eV  lamdba = +78.05 nm <FT> = +21.9590 <K_d> = -6.0713\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 53.9%\r\n",
@@ -2992,11 +2992,11 @@
       "T00 ERR ...   T =   64 Omega = +15.927972286889 eV  lamdba = +77.85 nm <FT> = +22.8412 <K_d> = -6.9133\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 84.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   65 Omega = +16.046005198006 eV  lamdba = +77.28 nm <FT> = +22.2909 <K_d> = -6.2448\r\n",
+      "T00 ERR ...   T =   65 Omega = +16.046005198007 eV  lamdba = +77.28 nm <FT> = +22.2909 <K_d> = -6.2448\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   66 Omega = +16.242258888105 eV  lamdba = +76.34 nm <FT> = +22.9788 <K_d> = -6.7366\r\n",
+      "T00 ERR ...   T =   66 Omega = +16.242258888107 eV  lamdba = +76.34 nm <FT> = +22.9788 <K_d> = -6.7366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   67 Omega = +16.320942318623 eV  lamdba = +75.98 nm <FT> = +23.0225 <K_d> = -6.7016\r\n",
+      "T00 ERR ...   T =   67 Omega = +16.320942318621 eV  lamdba = +75.98 nm <FT> = +23.0225 <K_d> = -6.7016\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   68 Omega = +16.463292257125 eV  lamdba = +75.32 nm <FT> = +22.6421 <K_d> = -6.1788\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 55.2%\r\n",
@@ -3004,7 +3004,7 @@
       "T00 ERR ...   T =   69 Omega = +16.574264452737 eV  lamdba = +74.81 nm <FT> = +24.0419 <K_d> = -7.4677\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 80.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   70 Omega = +16.598967393837 eV  lamdba = +74.70 nm <FT> = +23.0431 <K_d> = -6.4442\r\n",
+      "T00 ERR ...   T =   70 Omega = +16.598967393834 eV  lamdba = +74.70 nm <FT> = +23.0431 <K_d> = -6.4442\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   71 Omega = +16.714574093453 eV  lamdba = +74.19 nm <FT> = +22.3848 <K_d> = -5.6702\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 61.3%\r\n",
@@ -3024,7 +3024,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   77 Omega = +17.457811589558 eV  lamdba = +71.03 nm <FT> = +23.9638 <K_d> = -6.5059\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   78 Omega = +17.605477532238 eV  lamdba = +70.43 nm <FT> = +24.6710 <K_d> = -7.0655\r\n",
+      "T00 ERR ...   T =   78 Omega = +17.605477532239 eV  lamdba = +70.43 nm <FT> = +24.6710 <K_d> = -7.0655\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   79 Omega = +17.775680793352 eV  lamdba = +69.76 nm <FT> = +24.6533 <K_d> = -6.8776\r\n",
       "T00 ERR ...    \r\n",
@@ -3059,7 +3059,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   92 Omega = +19.120040627454 eV  lamdba = +64.85 nm <FT> = +25.4977 <K_d> = -6.3777\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   93 Omega = +19.322600842757 eV  lamdba = +64.17 nm <FT> = +25.9881 <K_d> = -6.6655\r\n",
+      "T00 ERR ...   T =   93 Omega = +19.322600842756 eV  lamdba = +64.17 nm <FT> = +25.9881 <K_d> = -6.6655\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 68.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   94 Omega = +19.442816922448 eV  lamdba = +63.78 nm <FT> = +25.7062 <K_d> = -6.2633\r\n",
@@ -3079,60 +3079,60 @@
       "T00 ERR ...   T =  100 Omega = +20.092955330632 eV  lamdba = +61.71 nm <FT> = +27.0528 <K_d> = -6.9599\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 85.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 DPR Correction\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-2-1 4:58:3    0          200 \t 2.29e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:4    1          310 \t 1.38e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:5    2          420 \t 8.44e-04 \t 47.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6- Davidson ran for 3.553879869secs.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6-----------------------------------\r\n",
-      "T00 ERR ... 2024-2-1 4:58:6 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 DPR Correction\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-2-1 10:59:9 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-2-1 10:59:10    0          200 \t 2.29e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:10    1          310 \t 1.38e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:11    2          420 \t 8.44e-04 \t 47.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13- Davidson ran for 3.919228304secs.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.277221403723 eV  lamdba = +197.54 nm <FT> = +12.4903 <K_x> = +0.6283 <K_d> = -6.8413\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7165 dy = +0.1500 dz = -0.3083 |d|^2 = +0.6309 f = +0.0970\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7165 dy = -0.1500 dz = +0.3083 |d|^2 = +0.6309 f = +0.0970\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 86.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +6.462618815466 eV  lamdba = +191.87 nm <FT> = +12.6537 <K_x> = +1.1601 <K_d> = -7.3512\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0107 dy = +0.7136 dz = +0.3760 |d|^2 = +0.6507 f = +0.1030\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0107 dy = -0.7136 dz = -0.3760 |d|^2 = +0.6507 f = +0.1030\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +7.602964057433 eV  lamdba = +163.09 nm <FT> = +13.7960 <K_x> = +0.3267 <K_d> = -6.5198\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
+      "T00 ERR ...   S =    3 Omega = +7.602964057431 eV  lamdba = +163.09 nm <FT> = +13.7960 <K_x> = +0.3267 <K_d> = -6.5198\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 66.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +7.686029367839 eV  lamdba = +161.33 nm <FT> = +14.0718 <K_x> = +0.3739 <K_d> = -6.7596\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...   S =    4 Omega = +7.686029367836 eV  lamdba = +161.33 nm <FT> = +14.0718 <K_x> = +0.3739 <K_d> = -6.7596\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0033 dy = +0.0172 dz = +0.0104 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 67.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +8.213989300135 eV  lamdba = +150.96 nm <FT> = +14.5502 <K_x> = +0.5077 <K_d> = -6.8440\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1022 dy = +0.1049 dz = -0.1982 |d|^2 = +0.0607 f = +0.0122\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 95.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +8.428089555983 eV  lamdba = +147.13 nm <FT> = +14.6174 <K_x> = +1.0261 <K_d> = -7.2154\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0736 dy = -0.2474 dz = +0.4487 |d|^2 = +1.4152 f = +0.2922\r\n",
+      "T00 ERR ...   S =    6 Omega = +8.428089555984 eV  lamdba = +147.13 nm <FT> = +14.6174 <K_x> = +1.0261 <K_d> = -7.2154\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0736 dy = +0.2474 dz = -0.4487 |d|^2 = +1.4152 f = +0.2922\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 53.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +8.639968781550 eV  lamdba = +143.52 nm <FT> = +14.6430 <K_x> = +0.8884 <K_d> = -6.8914\r\n",
+      "T00 ERR ...   S =    7 Omega = +8.639968781552 eV  lamdba = +143.52 nm <FT> = +14.6430 <K_x> = +0.8884 <K_d> = -6.8914\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0075 dy = -0.5999 dz = -0.3213 |d|^2 = +0.4632 f = +0.0980\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 63.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +8.950120029683 eV  lamdba = +138.55 nm <FT> = +14.9652 <K_x> = +0.3384 <K_d> = -6.3535\r\n",
+      "T00 ERR ...   S =    8 Omega = +8.950120029684 eV  lamdba = +138.55 nm <FT> = +14.9652 <K_x> = +0.3384 <K_d> = -6.3535\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 72.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +9.225926971429 eV  lamdba = +134.40 nm <FT> = +15.3544 <K_x> = +0.1231 <K_d> = -6.2517\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0028 dy = +0.0030 dz = +0.0033 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0028 dy = -0.0030 dz = -0.0033 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 67.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +9.438749684363 eV  lamdba = +131.37 nm <FT> = +15.1603 <K_x> = +0.1727 <K_d> = -5.8942\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0553 dy = +0.0532 dz = -0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 85.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.562906736020 eV  lamdba = +129.67 nm <FT> = +16.1006 <K_x> = +0.2927 <K_d> = -6.8303\r\n",
@@ -3140,7 +3140,7 @@
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   12 Omega = +9.650345598570 eV  lamdba = +128.49 nm <FT> = +16.1784 <K_x> = +0.4040 <K_d> = -6.9321\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0056 dy = +0.0017 dz = -0.0195 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0056 dy = -0.0017 dz = +0.0195 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 65.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.808473575547 eV  lamdba = +126.42 nm <FT> = +15.7917 <K_x> = +0.4796 <K_d> = -6.4629\r\n",
@@ -3148,14 +3148,14 @@
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 88.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   14 Omega = +10.164272538702 eV  lamdba = +122.00 nm <FT> = +16.4605 <K_x> = +1.1615 <K_d> = -7.4578\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4310 dy = +0.0921 dz = -0.1782 |d|^2 = +0.2259 f = +0.0563\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4310 dy = -0.0921 dz = +0.1782 |d|^2 = +0.2259 f = +0.0563\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 87.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   15 Omega = +10.306594247821 eV  lamdba = +120.31 nm <FT> = +16.9202 <K_x> = +0.3493 <K_d> = -6.9629\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0112 dy = -0.0125 dz = -0.0014 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 84.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   16 Omega = +10.516335512753 eV  lamdba = +117.91 nm <FT> = +16.6203 <K_x> = +0.1302 <K_d> = -6.2341\r\n",
+      "T00 ERR ...   S =   16 Omega = +10.516335512755 eV  lamdba = +117.91 nm <FT> = +16.6203 <K_x> = +0.1302 <K_d> = -6.2341\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0026 dy = +0.0420 dz = +0.0186 |d|^2 = +0.0021 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 57.5%\r\n",
       "T00 ERR ... \r\n",
@@ -3163,80 +3163,80 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0147 dz = +0.0050 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 90.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   18 Omega = +10.952134699057 eV  lamdba = +113.22 nm <FT> = +17.1530 <K_x> = +1.1853 <K_d> = -7.3861\r\n",
+      "T00 ERR ...   S =   18 Omega = +10.952134699055 eV  lamdba = +113.22 nm <FT> = +17.1530 <K_x> = +1.1853 <K_d> = -7.3861\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.8963 dz = -0.4817 |d|^2 = +1.0355 f = +0.2778\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   19 Omega = +11.108263548523 eV  lamdba = +111.63 nm <FT> = +16.5456 <K_x> = +0.0517 <K_d> = -5.4890\r\n",
+      "T00 ERR ...   S =   19 Omega = +11.108263548522 eV  lamdba = +111.63 nm <FT> = +16.5456 <K_x> = +0.0517 <K_d> = -5.4890\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 95.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   20 Omega = +11.322889663395 eV  lamdba = +109.51 nm <FT> = +17.1874 <K_x> = +0.2003 <K_d> = -6.0648\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0267 dy = +0.0277 dz = -0.0649 |d|^2 = +0.0057 f = +0.0016\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0267 dy = -0.0277 dz = +0.0649 |d|^2 = +0.0057 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 78.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   21 Omega = +11.394506015159 eV  lamdba = +108.82 nm <FT> = +18.2516 <K_x> = +0.4272 <K_d> = -7.2843\r\n",
+      "T00 ERR ...   S =   21 Omega = +11.394506015161 eV  lamdba = +108.82 nm <FT> = +18.2516 <K_x> = +0.4272 <K_d> = -7.2843\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   22 Omega = +11.607925466269 eV  lamdba = +106.82 nm <FT> = +17.3130 <K_x> = +0.3574 <K_d> = -6.0625\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0144 dy = +0.0185 dz = -0.0251 |d|^2 = +0.0012 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+7    : 79.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   23 Omega = +11.662795963859 eV  lamdba = +106.32 nm <FT> = +17.9567 <K_x> = +0.3447 <K_d> = -6.6385\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0123 dy = +0.0113 dz = +0.0176 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...   S =   23 Omega = +11.662795963857 eV  lamdba = +106.32 nm <FT> = +17.9567 <K_x> = +0.3447 <K_d> = -6.6385\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0123 dy = -0.0113 dz = -0.0176 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 62.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   24 Omega = +11.756860002566 eV  lamdba = +105.47 nm <FT> = +18.1405 <K_x> = +0.4432 <K_d> = -6.8268\r\n",
+      "T00 ERR ...   S =   24 Omega = +11.756860002568 eV  lamdba = +105.47 nm <FT> = +18.1405 <K_x> = +0.4432 <K_d> = -6.8268\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0834 dy = +0.0943 dz = -0.1890 |d|^2 = +0.0515 f = +0.0148\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   25 Omega = +11.901558729543 eV  lamdba = +104.19 nm <FT> = +17.3294 <K_x> = +0.2544 <K_d> = -5.6823\r\n",
+      "T00 ERR ...   S =   25 Omega = +11.901558729542 eV  lamdba = +104.19 nm <FT> = +17.3294 <K_x> = +0.2544 <K_d> = -5.6823\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 79.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   26 Omega = +12.037040775789 eV  lamdba = +103.02 nm <FT> = +18.0261 <K_x> = +0.4450 <K_d> = -6.4341\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0131 dy = -0.0147 dz = +0.0028 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 53.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   27 Omega = +12.112288296278 eV  lamdba = +102.38 nm <FT> = +18.4099 <K_x> = +0.7554 <K_d> = -7.0530\r\n",
+      "T00 ERR ...   S =   27 Omega = +12.112288296279 eV  lamdba = +102.38 nm <FT> = +18.4099 <K_x> = +0.7554 <K_d> = -7.0530\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = +0.1628 dz = +0.0990 |d|^2 = +0.0363 f = +0.0108\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   28 Omega = +12.150320215136 eV  lamdba = +102.05 nm <FT> = +17.6356 <K_x> = +0.1925 <K_d> = -5.6778\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0618 dy = +0.0845 dz = -0.1210 |d|^2 = +0.0256 f = +0.0076\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0618 dy = -0.0845 dz = +0.1210 |d|^2 = +0.0256 f = +0.0076\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 90.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   29 Omega = +12.369737882801 eV  lamdba = +100.24 nm <FT> = +18.4381 <K_x> = +0.3373 <K_d> = -6.4057\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0168 dy = -0.1299 dz = -0.0784 |d|^2 = +0.0233 f = +0.0071\r\n",
+      "T00 ERR ...   S =   29 Omega = +12.369737882799 eV  lamdba = +100.24 nm <FT> = +18.4381 <K_x> = +0.3373 <K_d> = -6.4057\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0168 dy = +0.1299 dz = +0.0784 |d|^2 = +0.0233 f = +0.0071\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   30 Omega = +12.443950433077 eV  lamdba = +99.65 nm <FT> = +18.1232 <K_x> = +0.3008 <K_d> = -5.9801\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2044 dy = -0.0526 dz = +0.0840 |d|^2 = +0.0516 f = +0.0157\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2044 dy = +0.0526 dz = -0.0840 |d|^2 = +0.0516 f = +0.0157\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   31 Omega = +12.548577041961 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -6.7816\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0165 dy = +0.0300 dz = -0.0644 |d|^2 = +0.0053 f = +0.0016\r\n",
+      "T00 ERR ...   S =   31 Omega = +12.548577041963 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -6.7816\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0165 dy = -0.0300 dz = +0.0644 |d|^2 = +0.0053 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 60.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   32 Omega = +12.976553297250 eV  lamdba = +95.56 nm <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -6.5344\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
+      "T00 ERR ...   S =   32 Omega = +12.976553297249 eV  lamdba = +95.56 nm <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -6.5344\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   33 Omega = +13.206284012300 eV  lamdba = +93.89 nm <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -6.7836\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0327 dy = -0.2502 dz = +0.4241 |d|^2 = +1.3090 f = +0.4235\r\n",
+      "T00 ERR ...   S =   33 Omega = +13.206284012298 eV  lamdba = +93.89 nm <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -6.7836\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   34 Omega = +13.275217384894 eV  lamdba = +93.41 nm <FT> = +19.3090 <K_x> = +0.3481 <K_d> = -6.3819\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0382 dy = +0.0228 dz = -0.0967 |d|^2 = +0.0113 f = +0.0037\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 54.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   35 Omega = +13.560399064693 eV  lamdba = +91.44 nm <FT> = +19.5229 <K_x> = +0.1776 <K_d> = -6.1401\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0087 dy = +0.0341 dz = -0.1210 |d|^2 = +0.0159 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 58.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   36 Omega = +13.599049754538 eV  lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -6.5395\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0070 dy = +0.0147 dz = +0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.599049754539 eV  lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -6.5395\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 97.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   37 Omega = +13.606935903296 eV  lamdba = +91.13 nm <FT> = +19.3205 <K_x> = +0.4711 <K_d> = -6.1847\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0825 dy = -0.2668 dz = -0.0796 |d|^2 = +0.0843 f = +0.0281\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   38 Omega = +13.693115965999 eV  lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -6.3413\r\n",
+      "T00 ERR ...   S =   38 Omega = +13.693115966000 eV  lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -6.3413\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
@@ -3244,22 +3244,22 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0132 dy = -0.0935 dz = +0.2304 |d|^2 = +0.0620 f = +0.0208\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   40 Omega = +13.887476927376 eV  lamdba = +89.29 nm <FT> = +19.3568 <K_x> = +0.2959 <K_d> = -5.7653\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0103 dy = +0.2710 dz = +0.1354 |d|^2 = +0.0919 f = +0.0313\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0103 dy = -0.2710 dz = -0.1354 |d|^2 = +0.0919 f = +0.0313\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   41 Omega = +13.959330130470 eV  lamdba = +88.83 nm <FT> = +19.8859 <K_x> = +0.2090 <K_d> = -6.1355\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   42 Omega = +14.137623956323 eV  lamdba = +87.71 nm <FT> = +20.0551 <K_x> = +0.5871 <K_d> = -6.5045\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0766 dy = -0.2209 dz = +0.4702 |d|^2 = +1.4289 f = +0.4949\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0766 dy = +0.2209 dz = -0.4702 |d|^2 = +1.4289 f = +0.4949\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 65.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   43 Omega = +14.263535336240 eV  lamdba = +86.93 nm <FT> = +20.1826 <K_x> = +0.7262 <K_d> = -6.6452\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0600 dy = +0.7692 dz = +0.4404 |d|^2 = +0.7892 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 62.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   44 Omega = +14.426650670780 eV  lamdba = +85.95 nm <FT> = +20.4878 <K_x> = +0.9303 <K_d> = -6.9914\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0423 dy = -1.3762 dz = -0.7543 |d|^2 = +2.4649 f = +0.8712\r\n",
+      "T00 ERR ...   S =   44 Omega = +14.426650670781 eV  lamdba = +85.95 nm <FT> = +20.4878 <K_x> = +0.9303 <K_d> = -6.9914\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0423 dy = +1.3762 dz = +0.7543 |d|^2 = +2.4649 f = +0.8712\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   45 Omega = +14.592853690428 eV  lamdba = +84.97 nm <FT> = +20.8169 <K_x> = +0.3343 <K_d> = -6.5583\r\n",
@@ -3275,15 +3275,15 @@
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 54.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   48 Omega = +14.882187874599 eV  lamdba = +83.32 nm <FT> = +20.2671 <K_x> = +0.3229 <K_d> = -5.7077\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5647 dy = -0.0351 dz = +0.2955 |d|^2 = +0.4074 f = +0.1486\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5647 dy = +0.0351 dz = -0.2955 |d|^2 = +0.4074 f = +0.1486\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+7    : 84.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   49 Omega = +14.928613007807 eV  lamdba = +83.06 nm <FT> = +20.9576 <K_x> = +0.4786 <K_d> = -6.5076\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1771 dy = -0.1686 dz = +0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 53.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   50 Omega = +14.973168211413 eV  lamdba = +82.81 nm <FT> = +20.5399 <K_x> = +0.1903 <K_d> = -5.7571\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0835 dy = +0.0422 dz = -0.1304 |d|^2 = +0.0258 f = +0.0094\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0835 dy = -0.0422 dz = +0.1304 |d|^2 = +0.0258 f = +0.0094\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 84.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   51 Omega = +15.305042766791 eV  lamdba = +81.02 nm <FT> = +20.8843 <K_x> = +0.4161 <K_d> = -5.9954\r\n",
@@ -3292,7 +3292,7 @@
       "T00 ERR ...   S =   52 Omega = +15.316311114507 eV  lamdba = +80.96 nm <FT> = +20.9096 <K_x> = +0.3832 <K_d> = -5.9764\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4515 dy = -0.0009 dz = +0.2445 |d|^2 = +0.2637 f = +0.0989\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   53 Omega = +15.407588894006 eV  lamdba = +80.48 nm <FT> = +21.8081 <K_x> = +0.3376 <K_d> = -6.7381\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.407588894008 eV  lamdba = +80.48 nm <FT> = +21.8081 <K_x> = +0.3376 <K_d> = -6.7381\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0135 dy = +0.0022 dz = -0.0533 |d|^2 = +0.0030 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 64.0%\r\n",
       "T00 ERR ... \r\n",
@@ -3312,56 +3312,56 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1622 dy = +0.0049 dz = -0.0348 |d|^2 = +0.0275 f = +0.0107\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   58 Omega = +15.928636719951 eV  lamdba = +77.85 nm <FT> = +21.6431 <K_x> = +0.6451 <K_d> = -6.3596\r\n",
+      "T00 ERR ...   S =   58 Omega = +15.928636719952 eV  lamdba = +77.85 nm <FT> = +21.6431 <K_x> = +0.6451 <K_d> = -6.3596\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5481 dy = +0.1608 dz = -0.2226 |d|^2 = +0.3758 f = +0.1467\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   59 Omega = +16.161317413483 eV  lamdba = +76.73 nm <FT> = +21.6726 <K_x> = +0.3120 <K_d> = -5.8233\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0397 dy = -0.2694 dz = +0.0638 |d|^2 = +0.0782 f = +0.0310\r\n",
+      "T00 ERR ...   S =   59 Omega = +16.161317413482 eV  lamdba = +76.73 nm <FT> = +21.6726 <K_x> = +0.3120 <K_d> = -5.8233\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0397 dy = +0.2694 dz = -0.0638 |d|^2 = +0.0782 f = +0.0310\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 59.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   60 Omega = +16.165981716059 eV  lamdba = +76.70 nm <FT> = +21.8232 <K_x> = +0.4076 <K_d> = -6.0649\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0868 dy = -0.2849 dz = -0.2737 |d|^2 = +0.1636 f = +0.0648\r\n",
+      "T00 ERR ...   S =   60 Omega = +16.165981716058 eV  lamdba = +76.70 nm <FT> = +21.8232 <K_x> = +0.4076 <K_d> = -6.0649\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   61 Omega = +16.257142990328 eV  lamdba = +76.27 nm <FT> = +22.1329 <K_x> = +0.9278 <K_d> = -6.8036\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2305 dy = +0.2933 dz = +0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   62 Omega = +16.284808123869 eV  lamdba = +76.14 nm <FT> = +21.9693 <K_x> = +0.4125 <K_d> = -6.0970\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0901 dy = -0.3885 dz = -0.2262 |d|^2 = +0.2102 f = +0.0839\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 73.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   63 Omega = +16.390720476120 eV  lamdba = +75.65 nm <FT> = +21.9678 <K_x> = +0.4380 <K_d> = -6.0151\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1649 dy = -0.5202 dz = -0.3658 |d|^2 = +0.4316 f = +0.1733\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 56.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   64 Omega = +16.713529772272 eV  lamdba = +74.19 nm <FT> = +22.9392 <K_x> = +0.4020 <K_d> = -6.6276\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0097 dy = +0.0070 dz = -0.0200 |d|^2 = +0.0005 f = +0.0002\r\n",
+      "T00 ERR ...   S =   64 Omega = +16.713529772274 eV  lamdba = +74.19 nm <FT> = +22.9392 <K_x> = +0.4020 <K_d> = -6.6276\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0097 dy = -0.0070 dz = +0.0200 |d|^2 = +0.0005 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 59.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   65 Omega = +16.904014962336 eV  lamdba = +73.36 nm <FT> = +22.4277 <K_x> = +0.3124 <K_d> = -5.8361\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8046 dy = +0.1723 dz = -0.3501 |d|^2 = +0.7997 f = +0.3312\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8046 dy = -0.1723 dz = +0.3501 |d|^2 = +0.7997 f = +0.3312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 66.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   66 Omega = +16.988094288097 eV  lamdba = +72.99 nm <FT> = +22.8123 <K_x> = +0.4507 <K_d> = -6.2749\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4239 dy = -0.1363 dz = +0.1748 |d|^2 = +0.2288 f = +0.0952\r\n",
+      "T00 ERR ...   S =   66 Omega = +16.988094288096 eV  lamdba = +72.99 nm <FT> = +22.8123 <K_x> = +0.4507 <K_d> = -6.2749\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4239 dy = +0.1363 dz = -0.1748 |d|^2 = +0.2288 f = +0.0952\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   67 Omega = +17.034095975148 eV  lamdba = +72.80 nm <FT> = +22.8272 <K_x> = +0.3359 <K_d> = -6.1290\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0240 dy = +0.0090 dz = +0.0001 |d|^2 = +0.0007 f = +0.0003\r\n",
+      "T00 ERR ...   S =   67 Omega = +17.034095975147 eV  lamdba = +72.80 nm <FT> = +22.8272 <K_x> = +0.3359 <K_d> = -6.1290\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   68 Omega = +17.214715383252 eV  lamdba = +72.03 nm <FT> = +22.9047 <K_x> = +0.4888 <K_d> = -6.1788\r\n",
+      "T00 ERR ...   S =   68 Omega = +17.214715383251 eV  lamdba = +72.03 nm <FT> = +22.9047 <K_x> = +0.4888 <K_d> = -6.1788\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1186 dy = -0.0235 dz = -0.0735 |d|^2 = +0.0200 f = +0.0084\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   69 Omega = +17.292747174786 eV  lamdba = +71.71 nm <FT> = +23.5705 <K_x> = +0.2318 <K_d> = -6.5095\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0638 dy = +0.0274 dz = -0.0478 |d|^2 = +0.0071 f = +0.0030\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0638 dy = -0.0274 dz = +0.0478 |d|^2 = +0.0071 f = +0.0030\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 93.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   70 Omega = +17.298616204967 eV  lamdba = +71.68 nm <FT> = +23.2613 <K_x> = +0.9645 <K_d> = -6.9272\r\n",
+      "T00 ERR ...   S =   70 Omega = +17.298616204969 eV  lamdba = +71.68 nm <FT> = +23.2613 <K_x> = +0.9645 <K_d> = -6.9272\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   71 Omega = +17.448991088648 eV  lamdba = +71.06 nm <FT> = +23.2748 <K_x> = +0.3041 <K_d> = -6.1299\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2163 dy = -0.0414 dz = +0.1116 |d|^2 = +0.0609 f = +0.0261\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   72 Omega = +17.520647809134 eV  lamdba = +70.77 nm <FT> = +23.0099 <K_x> = +0.5430 <K_d> = -6.0323\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8686 dy = -0.2297 dz = +0.3618 |d|^2 = +0.9382 f = +0.4027\r\n",
+      "T00 ERR ...   S =   72 Omega = +17.520647809133 eV  lamdba = +70.77 nm <FT> = +23.0099 <K_x> = +0.5430 <K_d> = -6.0323\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   73 Omega = +17.715314073744 eV  lamdba = +70.00 nm <FT> = +23.9460 <K_x> = +0.5084 <K_d> = -6.7390\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2562 dy = -0.2285 dz = +0.4571 |d|^2 = +0.3268 f = +0.1418\r\n",
@@ -3381,27 +3381,27 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1445 dy = -0.0036 dz = +0.1074 |d|^2 = +0.0324 f = +0.0146\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   78 Omega = +18.362325034039 eV  lamdba = +67.53 nm <FT> = +24.4927 <K_x> = +0.1908 <K_d> = -6.3211\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1537 dy = -0.1104 dz = +0.2310 |d|^2 = +0.0892 f = +0.0401\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1537 dy = +0.1104 dz = -0.2310 |d|^2 = +0.0892 f = +0.0401\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 76.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   79 Omega = +18.550409183279 eV  lamdba = +66.84 nm <FT> = +24.2870 <K_x> = +0.6684 <K_d> = -6.4050\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0905 dz = -0.0626 |d|^2 = +0.0121 f = +0.0055\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0027 dy = +0.0905 dz = +0.0626 |d|^2 = +0.0121 f = +0.0055\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   80 Omega = +18.569586899643 eV  lamdba = +66.78 nm <FT> = +24.3662 <K_x> = +0.3965 <K_d> = -6.1930\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0332 dy = +0.0930 dz = +0.0308 |d|^2 = +0.0107 f = +0.0049\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 64.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   81 Omega = +18.612252891395 eV  lamdba = +66.62 nm <FT> = +24.9586 <K_x> = +0.2384 <K_d> = -6.5847\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...   S =   81 Omega = +18.612252891394 eV  lamdba = +66.62 nm <FT> = +24.9586 <K_x> = +0.2384 <K_d> = -6.5847\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   82 Omega = +18.645266375804 eV  lamdba = +66.50 nm <FT> = +24.2065 <K_x> = +0.3843 <K_d> = -5.9456\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0233 dy = -0.1204 dz = -0.0524 |d|^2 = +0.0178 f = +0.0081\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 64.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   83 Omega = +18.951259034698 eV  lamdba = +65.43 nm <FT> = +24.8950 <K_x> = +0.3852 <K_d> = -6.3290\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0364 dy = -0.4663 dz = -0.2319 |d|^2 = +0.2726 f = +0.1266\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   84 Omega = +19.045930752231 eV  lamdba = +65.11 nm <FT> = +24.8021 <K_x> = +0.5401 <K_d> = -6.2964\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938\r\n",
@@ -3411,29 +3411,29 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 65.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   86 Omega = +19.319493090348 eV  lamdba = +64.18 nm <FT> = +25.6091 <K_x> = +0.7397 <K_d> = -7.0293\r\n",
+      "T00 ERR ...   S =   86 Omega = +19.319493090347 eV  lamdba = +64.18 nm <FT> = +25.6091 <K_x> = +0.7397 <K_d> = -7.0293\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0489 dy = +0.0392 dz = -0.0885 |d|^2 = +0.0118 f = +0.0056\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 96.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   87 Omega = +19.374810351152 eV  lamdba = +64.00 nm <FT> = +25.4658 <K_x> = +1.0361 <K_d> = -7.1272\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0064 dz = +0.0041 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.0064 dz = -0.0041 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 95.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   88 Omega = +19.410446281933 eV  lamdba = +63.88 nm <FT> = +25.0195 <K_x> = +0.5873 <K_d> = -6.1964\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081\r\n",
+      "T00 ERR ...   S =   88 Omega = +19.410446281934 eV  lamdba = +63.88 nm <FT> = +25.0195 <K_x> = +0.5873 <K_d> = -6.1964\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = -0.4296 dz = -0.2052 |d|^2 = +0.2272 f = +0.1081\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   89 Omega = +19.519116513731 eV  lamdba = +63.53 nm <FT> = +25.1591 <K_x> = +0.4968 <K_d> = -6.1367\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0196 dy = -0.4357 dz = -0.2428 |d|^2 = +0.2491 f = +0.1191\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 89.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.715914892808 eV  lamdba = +62.89 nm <FT> = +25.7890 <K_x> = +0.2633 <K_d> = -6.3365\r\n",
+      "T00 ERR ...   S =   90 Omega = +19.715914892807 eV  lamdba = +62.89 nm <FT> = +25.7890 <K_x> = +0.2633 <K_d> = -6.3365\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   91 Omega = +19.812982932673 eV  lamdba = +62.59 nm <FT> = +25.6717 <K_x> = +0.5817 <K_d> = -6.4404\r\n",
+      "T00 ERR ...   S =   91 Omega = +19.812982932674 eV  lamdba = +62.59 nm <FT> = +25.6717 <K_x> = +0.5817 <K_d> = -6.4404\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   92 Omega = +19.937306936555 eV  lamdba = +62.19 nm <FT> = +25.9168 <K_x> = +0.1874 <K_d> = -6.1669\r\n",
+      "T00 ERR ...   S =   92 Omega = +19.937306936556 eV  lamdba = +62.19 nm <FT> = +25.9168 <K_x> = +0.1874 <K_d> = -6.1669\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0617 dy = +0.1065 dz = -0.0042 |d|^2 = +0.0152 f = +0.0074\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 81.9%\r\n",
       "T00 ERR ... \r\n",
@@ -3442,35 +3442,35 @@
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 86.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   94 Omega = +20.070715566548 eV  lamdba = +61.78 nm <FT> = +25.6566 <K_x> = +0.1807 <K_d> = -5.7666\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   95 Omega = +20.134450706713 eV  lamdba = +61.59 nm <FT> = +25.8790 <K_x> = +0.4517 <K_d> = -6.1962\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0129 dy = +0.3427 dz = +0.1842 |d|^2 = +0.1515 f = +0.0747\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0129 dy = -0.3427 dz = -0.1842 |d|^2 = +0.1515 f = +0.0747\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   96 Omega = +20.218039740144 eV  lamdba = +61.33 nm <FT> = +26.0618 <K_x> = +0.5037 <K_d> = -6.3475\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1080 dy = +0.0372 dz = -0.0381 |d|^2 = +0.0145 f = +0.0072\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   97 Omega = +20.515749852789 eV  lamdba = +60.44 nm <FT> = +26.8380 <K_x> = +0.3199 <K_d> = -6.6422\r\n",
+      "T00 ERR ...   S =   97 Omega = +20.515749852788 eV  lamdba = +60.44 nm <FT> = +26.8380 <K_x> = +0.3199 <K_d> = -6.6422\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1120 dy = -0.1115 dz = +0.2191 |d|^2 = +0.0730 f = +0.0367\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   98 Omega = +20.551625149066 eV  lamdba = +60.34 nm <FT> = +26.5521 <K_x> = +0.6403 <K_d> = -6.6408\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1019 dy = -0.2932 dz = -0.1384 |d|^2 = +0.1155 f = +0.0582\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 53.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   99 Omega = +20.588338335085 eV  lamdba = +60.23 nm <FT> = +26.2491 <K_x> = +0.6873 <K_d> = -6.3481\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0060 dy = +0.6637 dz = +0.3664 |d|^2 = +0.5748 f = +0.2899\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =  100 Omega = +20.614077112945 eV  lamdba = +60.15 nm <FT> = +26.5955 <K_x> = +0.2332 <K_d> = -6.2146\r\n",
+      "T00 ERR ...   S =  100 Omega = +20.614077112944 eV  lamdba = +60.15 nm <FT> = +26.5955 <K_x> = +0.2332 <K_d> = -6.2146\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0051 dy = -0.1405 dz = -0.1277 |d|^2 = +0.0361 f = +0.0182\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 59.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-2-1 4:58:7 BSE calculation took 7.037758454 seconds.\r\n",
-      "T00 ERR ... 2024-2-1 4:58:7 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 BSE calculation took 7.415812017 seconds.\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2024-2-1 4:58:7 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-2-1 4:58:7 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-2-1 10:59:13 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -3499,10 +3499,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:07.281518Z",
-     "iopub.status.busy": "2024-02-01T04:58:07.281304Z",
-     "iopub.status.idle": "2024-02-01T04:58:07.359695Z",
-     "shell.execute_reply": "2024-02-01T04:58:07.359219Z"
+     "iopub.execute_input": "2024-02-01T10:59:14.237420Z",
+     "iopub.status.busy": "2024-02-01T10:59:14.237209Z",
+     "iopub.status.idle": "2024-02-01T10:59:14.316465Z",
+     "shell.execute_reply": "2024-02-01T10:59:14.315975Z"
     }
    },
    "outputs": [],
@@ -3549,10 +3549,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:07.362413Z",
-     "iopub.status.busy": "2024-02-01T04:58:07.362122Z",
-     "iopub.status.idle": "2024-02-01T04:58:07.711178Z",
-     "shell.execute_reply": "2024-02-01T04:58:07.710540Z"
+     "iopub.execute_input": "2024-02-01T10:59:14.319636Z",
+     "iopub.status.busy": "2024-02-01T10:59:14.319257Z",
+     "iopub.status.idle": "2024-02-01T10:59:14.669723Z",
+     "shell.execute_reply": "2024-02-01T10:59:14.669170Z"
     }
    },
    "outputs": [],
@@ -3570,10 +3570,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:07.714275Z",
-     "iopub.status.busy": "2024-02-01T04:58:07.713986Z",
-     "iopub.status.idle": "2024-02-01T04:58:07.892965Z",
-     "shell.execute_reply": "2024-02-01T04:58:07.892238Z"
+     "iopub.execute_input": "2024-02-01T10:59:14.672552Z",
+     "iopub.status.busy": "2024-02-01T10:59:14.672269Z",
+     "iopub.status.idle": "2024-02-01T10:59:14.852081Z",
+     "shell.execute_reply": "2024-02-01T10:59:14.851365Z"
     }
    },
    "outputs": [
diff --git a/xtp-tutorials/geometry_optimization.html b/xtp-tutorials/geometry_optimization.html
index c97874892..56a41f29e 100644
--- a/xtp-tutorials/geometry_optimization.html
+++ b/xtp-tutorials/geometry_optimization.html
@@ -511,8 +511,8 @@ <h2>Compute the forces<a class="headerlink" href="#Compute-the-forces" title="Pe
 </div>
 <div class="output_area docutils container">
 <div class="highlight"><pre>
-array([[-2.68871588e-04,  2.63021889e-05,  3.15593105e-01],
-       [ 2.68871950e-04, -2.63027431e-05, -3.15593106e-01]])
+array([[-2.68871581e-04,  2.63021036e-05,  3.15593105e-01],
+       [ 2.68871901e-04, -2.63027573e-05, -3.15593106e-01]])
 </pre></div></div>
 </div>
 </section>
@@ -574,7 +574,7 @@ <h2>Geometry optimization<a class="headerlink" href="#Geometry-optimization" tit
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml                Step[ FC]     Time          Energy          fmax
-BFGSLineSearch:    0[  0] 04:59:48     -113.101116        0.3156
+BFGSLineSearch:    0[  0] 11:00:58     -113.101116        0.3156
  Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
@@ -1160,6 +1160,16 @@ <h2>Geometry optimization<a class="headerlink" href="#Geometry-optimization" tit
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlBFGSLineSearch:    1[ 15] 11:14:04     -113.101116        0.1018
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
@@ -1268,6 +1278,10 @@ <h2>Geometry optimization<a class="headerlink" href="#Geometry-optimization" tit
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlBFGSLineSearch:    2[ 18] 11:16:42     -113.101116        0.1018
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
@@ -1304,6 +1318,10 @@ <h2>Geometry optimization<a class="headerlink" href="#Geometry-optimization" tit
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlBFGSLineSearch:    3[ 19] 11:17:35     -113.101116        0.1018
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
@@ -1433,8 +1451,94 @@ <h2>Geometry optimization<a class="headerlink" href="#Geometry-optimization" tit
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlBFGSLineSearch:    1[ 24] 05:18:23     -113.101116        0.1018
- Using 2 threads
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
@@ -1590,7 +1694,22 @@ <h2>Geometry optimization<a class="headerlink" href="#Geometry-optimization" tit
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlBFGSLineSearch:    2[ 28] 05:21:47     -113.101116        0.1018
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlBFGSLineSearch:    4[ 30] 11:26:22     -113.101116        0.1018
  Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
@@ -1630,7 +1749,85 @@ <h2>Geometry optimization<a class="headerlink" href="#Geometry-optimization" tit
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlBFGSLineSearch:    3[ 29] 05:22:38     -113.101116        0.1018
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlBFGSLineSearch:    5[ 33] 11:29:00     -113.101116        0.1018
  Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
@@ -1787,7 +1984,86 @@ <h2>Geometry optimization<a class="headerlink" href="#Geometry-optimization" tit
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlBFGSLineSearch:    4[ 33] 05:26:00     -113.101116        0.1018
+... ... Writing output to CO_summary.xmlBFGSLineSearch:    6[ 37] 11:32:29     -113.101117        0.1018
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlBFGSLineSearch:    7[ 39] 11:34:13     -113.101121        0.1016
  Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
@@ -1944,7 +2220,7 @@ <h2>Geometry optimization<a class="headerlink" href="#Geometry-optimization" tit
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlBFGSLineSearch:    5[ 37] 05:29:21     -113.101215        0.0977
+... ... Writing output to CO_summary.xmlBFGSLineSearch:    8[ 43] 11:37:43     -113.101377        0.0906
  Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
@@ -1984,7 +2260,7 @@ <h2>Geometry optimization<a class="headerlink" href="#Geometry-optimization" tit
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlBFGSLineSearch:    6[ 38] 05:30:10     -113.102309        0.0091
+... ... Writing output to CO_summary.xmlBFGSLineSearch:    9[ 44] 11:38:34     -113.102317        0.0023
 </pre></div></div>
 </div>
 </section>
diff --git a/xtp-tutorials/geometry_optimization.ipynb b/xtp-tutorials/geometry_optimization.ipynb
index d3a2664fc..f8e99a428 100644
--- a/xtp-tutorials/geometry_optimization.ipynb
+++ b/xtp-tutorials/geometry_optimization.ipynb
@@ -16,10 +16,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
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-     "iopub.status.idle": "2024-02-01T04:58:10.479338Z",
-     "shell.execute_reply": "2024-02-01T04:58:10.478784Z"
+     "iopub.execute_input": "2024-02-01T10:59:16.896726Z",
+     "iopub.status.busy": "2024-02-01T10:59:16.896288Z",
+     "iopub.status.idle": "2024-02-01T10:59:17.444611Z",
+     "shell.execute_reply": "2024-02-01T10:59:17.444059Z"
     }
    },
    "outputs": [],
@@ -44,10 +44,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:10.482495Z",
-     "iopub.status.busy": "2024-02-01T04:58:10.482033Z",
-     "iopub.status.idle": "2024-02-01T04:58:10.495524Z",
-     "shell.execute_reply": "2024-02-01T04:58:10.494983Z"
+     "iopub.execute_input": "2024-02-01T10:59:17.447822Z",
+     "iopub.status.busy": "2024-02-01T10:59:17.447326Z",
+     "iopub.status.idle": "2024-02-01T10:59:17.460873Z",
+     "shell.execute_reply": "2024-02-01T10:59:17.460426Z"
     }
    },
    "outputs": [],
@@ -76,10 +76,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:10.498026Z",
-     "iopub.status.busy": "2024-02-01T04:58:10.497829Z",
-     "iopub.status.idle": "2024-02-01T04:58:10.504545Z",
-     "shell.execute_reply": "2024-02-01T04:58:10.504108Z"
+     "iopub.execute_input": "2024-02-01T10:59:17.463284Z",
+     "iopub.status.busy": "2024-02-01T10:59:17.463087Z",
+     "iopub.status.idle": "2024-02-01T10:59:17.470063Z",
+     "shell.execute_reply": "2024-02-01T10:59:17.469534Z"
     }
    },
    "outputs": [],
@@ -116,10 +116,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:10.507002Z",
-     "iopub.status.busy": "2024-02-01T04:58:10.506684Z",
-     "iopub.status.idle": "2024-02-01T04:58:57.495483Z",
-     "shell.execute_reply": "2024-02-01T04:58:57.494983Z"
+     "iopub.execute_input": "2024-02-01T10:59:17.472588Z",
+     "iopub.status.busy": "2024-02-01T10:59:17.472395Z",
+     "iopub.status.idle": "2024-02-01T11:00:06.108903Z",
+     "shell.execute_reply": "2024-02-01T11:00:06.108308Z"
     }
    },
    "outputs": [
@@ -169,8 +169,8 @@
     {
      "data": {
       "text/plain": [
-       "array([[-2.68871588e-04,  2.63021889e-05,  3.15593105e-01],\n",
-       "       [ 2.68871950e-04, -2.63027431e-05, -3.15593106e-01]])"
+       "array([[-2.68871581e-04,  2.63021036e-05,  3.15593105e-01],\n",
+       "       [ 2.68871901e-04, -2.63027573e-05, -3.15593106e-01]])"
       ]
      },
      "execution_count": 4,
@@ -196,10 +196,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T04:58:57.498090Z",
-     "iopub.status.busy": "2024-02-01T04:58:57.497895Z",
-     "iopub.status.idle": "2024-02-01T05:30:10.359825Z",
-     "shell.execute_reply": "2024-02-01T05:30:10.359359Z"
+     "iopub.execute_input": "2024-02-01T11:00:06.111803Z",
+     "iopub.status.busy": "2024-02-01T11:00:06.111307Z",
+     "iopub.status.idle": "2024-02-01T11:38:34.180187Z",
+     "shell.execute_reply": "2024-02-01T11:38:34.179716Z"
     }
    },
    "outputs": [
@@ -247,7 +247,7 @@
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml                Step[ FC]     Time          Energy          fmax\n",
-      "BFGSLineSearch:    0[  0] 04:59:48     -113.101116        0.3156\n",
+      "BFGSLineSearch:    0[  0] 11:00:58     -113.101116        0.3156\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -833,6 +833,16 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    1[ 15] 11:14:04     -113.101116        0.1018\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -941,6 +951,10 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    2[ 18] 11:16:42     -113.101116        0.1018\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -977,6 +991,10 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    3[ 19] 11:17:35     -113.101116        0.1018\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1106,8 +1124,94 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    1[ 24] 05:18:23     -113.101116        0.1018\n",
-      " Using 2 threads\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
@@ -1263,7 +1367,22 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    2[ 28] 05:21:47     -113.101116        0.1018\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    4[ 30] 11:26:22     -113.101116        0.1018\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1303,7 +1422,85 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    3[ 29] 05:22:38     -113.101116        0.1018\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    5[ 33] 11:29:00     -113.101116        0.1018\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1460,7 +1657,86 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    4[ 33] 05:26:00     -113.101116        0.1018\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    6[ 37] 11:32:29     -113.101117        0.1018\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    7[ 39] 11:34:13     -113.101121        0.1016\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1617,7 +1893,7 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    5[ 37] 05:29:21     -113.101215        0.0977\n",
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    8[ 43] 11:37:43     -113.101377        0.0906\n",
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
@@ -1657,7 +1933,7 @@
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    6[ 38] 05:30:10     -113.102309        0.0091\n"
+      "... ... Writing output to CO_summary.xmlBFGSLineSearch:    9[ 44] 11:38:34     -113.102317        0.0023\n"
      ]
     }
    ],
diff --git a/xtp-tutorials/single_point.html b/xtp-tutorials/single_point.html
index 217e39427..a3b773d60 100644
--- a/xtp-tutorials/single_point.html
+++ b/xtp-tutorials/single_point.html
@@ -492,7 +492,7 @@ <h2>Run the calcuation<a class="headerlink" href="#Run-the-calcuation" title="Pe
 </div>
 <div class="output_area docutils container">
 <div class="highlight"><pre>
--113.00304600751417
+-113.00304600751411
 </pre></div></div>
 </div>
 </section>
diff --git a/xtp-tutorials/single_point.ipynb b/xtp-tutorials/single_point.ipynb
index c56ab12a3..35c364420 100644
--- a/xtp-tutorials/single_point.ipynb
+++ b/xtp-tutorials/single_point.ipynb
@@ -16,10 +16,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:12.603151Z",
-     "iopub.status.busy": "2024-02-01T05:30:12.602958Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.044452Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.043886Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.399707Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.399516Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.844857Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.844295Z"
     }
    },
    "outputs": [],
@@ -42,10 +42,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.047364Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.046998Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.050829Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.050219Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.847826Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.847452Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.850991Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.850400Z"
     }
    },
    "outputs": [],
@@ -69,10 +69,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.053143Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.052928Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.058947Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.058506Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.853467Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.853126Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.859065Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.858519Z"
     }
    },
    "outputs": [],
@@ -94,10 +94,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.061571Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.060999Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.064267Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.063681Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.861719Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.861357Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.864278Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.863685Z"
     }
    },
    "outputs": [],
@@ -118,10 +118,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.066890Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.066557Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.069231Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.068581Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.866587Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.866405Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.869203Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.868603Z"
     }
    },
    "outputs": [],
@@ -143,10 +143,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.071761Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.071401Z",
-     "iopub.status.idle": "2024-02-01T05:30:13.074322Z",
-     "shell.execute_reply": "2024-02-01T05:30:13.073588Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.871616Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.871323Z",
+     "iopub.status.idle": "2024-02-01T11:38:36.874089Z",
+     "shell.execute_reply": "2024-02-01T11:38:36.873480Z"
     }
    },
    "outputs": [],
@@ -166,10 +166,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:13.076592Z",
-     "iopub.status.busy": "2024-02-01T05:30:13.076388Z",
-     "iopub.status.idle": "2024-02-01T05:30:17.157521Z",
-     "shell.execute_reply": "2024-02-01T05:30:17.156841Z"
+     "iopub.execute_input": "2024-02-01T11:38:36.876544Z",
+     "iopub.status.busy": "2024-02-01T11:38:36.876188Z",
+     "iopub.status.idle": "2024-02-01T11:38:41.045691Z",
+     "shell.execute_reply": "2024-02-01T11:38:41.045107Z"
     }
    },
    "outputs": [
@@ -186,7 +186,7 @@
     {
      "data": {
       "text/plain": [
-       "-113.00304600751417"
+       "-113.00304600751411"
       ]
      },
      "execution_count": 7,
@@ -212,10 +212,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-02-01T05:30:17.190709Z",
-     "iopub.status.busy": "2024-02-01T05:30:17.190209Z",
-     "iopub.status.idle": "2024-02-01T05:30:17.414388Z",
-     "shell.execute_reply": "2024-02-01T05:30:17.413569Z"
+     "iopub.execute_input": "2024-02-01T11:38:41.078469Z",
+     "iopub.status.busy": "2024-02-01T11:38:41.077943Z",
+     "iopub.status.idle": "2024-02-01T11:38:41.300170Z",
+     "shell.execute_reply": "2024-02-01T11:38:41.299226Z"
     }
    },
    "outputs": [
diff --git a/xtp/kmclifetime.html b/xtp/kmclifetime.html
index db98ea00b..1da798e1b 100644
--- a/xtp/kmclifetime.html
+++ b/xtp/kmclifetime.html
@@ -227,22 +227,27 @@ <h1>kmclifetime<a class="headerlink" href="#kmclifetime" title="Permalink to thi
 <td><p>Maximum clocktime allow to the calculation</p></td>
 <td><p>float+</p></td>
 </tr>
-<tr class="row-odd"><td><p>carrierenergy.run</p></td>
+<tr class="row-odd"><td><p>ignoresegments</p></td>
+<td></td>
+<td><p>Segment types to be ignored in KMC</p></td>
+<td></td>
+</tr>
+<tr class="row-even"><td><p>carrierenergy.run</p></td>
 <td><p>false</p></td>
 <td><p>Switch on/off</p></td>
 <td><p>bool</p></td>
 </tr>
-<tr class="row-even"><td><p>carrierenergy.outputfile</p></td>
+<tr class="row-odd"><td><p>carrierenergy.outputfile</p></td>
 <td><p>energies.csv</p></td>
 <td><p>File to write energies to</p></td>
 <td></td>
 </tr>
-<tr class="row-odd"><td><p>carrierenergy.alpha</p></td>
+<tr class="row-even"><td><p>carrierenergy.alpha</p></td>
 <td><p>0.05</p></td>
 <td><p>Smoothing energy profile</p></td>
 <td><p>float+</p></td>
 </tr>
-<tr class="row-even"><td><p>carrierenergy.outputsteps</p></td>
+<tr class="row-odd"><td><p>carrierenergy.outputsteps</p></td>
 <td><p>10</p></td>
 <td><p>Write to file every x steps</p></td>
 <td><p>int+</p></td>
diff --git a/xtp/kmcmultiple.html b/xtp/kmcmultiple.html
index d5ab87d8f..3a24bf4d3 100644
--- a/xtp/kmcmultiple.html
+++ b/xtp/kmcmultiple.html
@@ -256,6 +256,11 @@ <h1>kmcmultiple<a class="headerlink" href="#kmcmultiple" title="Permalink to thi
 <td><p>Maximum clocktime allow to the calculation(Seconds)</p></td>
 <td><p>float+</p></td>
 </tr>
+<tr class="row-odd"><td><p>ignoresegments</p></td>
+<td></td>
+<td><p>Segment types to be ignored in KMC</p></td>
+<td></td>
+</tr>
 </tbody>
 </table>
 <div class="admonition note">